Gaussian 09 GINC-KIMIK2068 CBGUSER 000197018 EM64L-G09RevD.01 30-Oct-2017 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 278.1974999999998 0 1 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17540.inp" -scrdir="/scratch/" chk=000197018.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 000197018 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 7 35 14 20 16 20 5 10 17 6 7 23 8 9 12 24 11 15 13 14 11 25 26 27 28 13 18 19 16 16 29 30 31 32 21 33 22 34 36 37 22 38 39 1.4257 0.9831 1.3931 1.4643 1.3879 1.4651 1.5022 1.4986 1.4932 1.5189 1.5589 1.1288 1.3967 1.4336 1.5176 1.1177 1.5011 1.4222 1.47 1.3826 1.5344 1.1118 1.1111 1.1149 1.1078 1.4104 1.3978 1.4037 1.4262 1.3718 1.0857 1.1051 1.099 1.1025 1.3987 1.0897 1.3972 1.093 1.0977 1.0981 1.3976 1.0885 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 16 5 5 10 4 4 4 6 6 7 5 5 8 1 1 1 5 5 12 6 6 11 6 6 13 4 4 4 11 11 25 8 8 8 10 10 27 7 7 13 9 9 12 2 2 9 8 8 16 3 3 14 4 4 4 30 30 31 12 12 21 13 13 22 2 2 2 3 3 36 18 18 22 19 19 21 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 35 20 20 10 17 17 6 7 23 7 23 23 8 9 9 5 12 24 12 24 24 11 15 15 13 14 14 11 25 26 25 26 26 10 27 28 27 28 28 13 18 18 12 19 19 9 16 16 16 29 29 14 15 15 30 31 32 31 32 32 21 33 33 22 34 34 3 36 37 36 37 37 22 38 38 21 39 39 110.7555 106.1952 106.0802 110.304 111.3805 110.1615 111.6325 109.3631 111.5903 110.675 106.4879 106.9704 121.6489 116.6677 121.6417 113.6681 109.2318 102.1392 109.7624 110.6791 111.175 120.8392 121.7521 117.3842 120.828 115.6928 123.4551 108.123 108.4838 113.3539 109.5551 110.3302 106.9378 112.1199 108.1812 111.233 109.297 109.6586 106.1474 120.0806 119.8583 120.0543 118.9726 121.657 119.3658 128.2027 109.5718 122.2245 116.3315 121.576 122.0922 110.1172 127.5387 122.3428 108.7713 115.2251 108.928 108.8576 106.1246 108.5525 120.1728 119.9997 119.8244 120.2335 119.9872 119.7784 108.0232 107.8645 107.9756 107.8655 107.8762 116.9428 119.9494 119.9207 120.1297 120.2119 119.757 120.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 20 20 14 14 14 20 20 16 16 16 10 10 10 17 17 17 5 5 5 17 17 17 5 5 5 10 10 10 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 1 1 5 5 24 24 6 6 6 15 15 15 6 6 11 11 6 6 14 14 6 6 13 13 4 4 4 25 25 25 26 26 26 7 7 18 18 7 7 13 13 9 9 12 12 2 2 9 9 8 8 29 29 12 12 33 33 13 13 34 34 18 18 38 38 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 7 7 7 14 14 20 20 20 16 16 20 20 20 5 5 5 5 5 5 10 10 10 10 10 10 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 5 12 24 9 16 3 36 37 14 15 2 36 37 6 7 23 6 7 23 11 25 26 11 25 26 30 31 32 30 31 32 8 9 8 9 8 9 1 12 24 1 12 24 1 12 24 11 15 11 15 13 14 13 14 13 18 13 18 13 18 10 27 28 10 27 28 16 29 16 29 12 19 12 19 2 16 2 16 8 27 28 8 27 28 8 27 28 9 19 9 19 21 33 21 33 22 34 22 34 3 15 3 15 3 14 3 14 22 38 22 38 21 39 21 39 19 39 19 39 -35.9151 87.0343 -155.1677 -178.8469 0.7856 -1.1235 -117.4717 115.2955 -0.5638 179.0187 1.0377 117.3852 -115.4459 50.3469 173.1642 -68.685 172.9976 -64.1851 53.9657 -67.8031 173.4626 54.8471 168.8344 50.1 -68.5155 64.4962 -58.0155 179.7511 -172.7713 64.717 -57.5164 -19.0947 163.217 -141.16 41.1517 102.9247 -74.7636 -54.7523 -177.4102 59.5059 68.6334 -54.0246 -177.1084 -175.7517 61.5903 -61.4935 5.242 -176.6032 -177.1846 0.9702 -5.4841 176.2393 176.8275 -1.4492 -90.9687 88.0851 34.2789 -146.6673 157.07 -23.8762 -21.7432 98.8511 -144.94 160.0238 -79.3819 36.8271 0.0163 -179.7892 178.2321 -1.5734 -17.3343 163.4539 160.8043 -18.4075 -179.3867 1.0225 2.387 -177.2037 51.8139 -68.1319 175.8928 169.8651 49.9193 -66.056 -72.6632 167.391 51.4157 1.0894 -179.6804 -177.9625 1.2677 179.8814 -0.7561 -1.0646 178.298 178.6326 -1.0223 -0.5762 179.7689 -0.1434 -179.7516 179.5153 -0.0929 -179.9907 -0.4547 -0.1863 179.3497 0.1606 179.9901 -179.203 0.6265 -0.3224 -179.9841 179.3332 -0.3284 0.5353 -179.804 -179.2939 0.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12505 LenP2D= 40683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.03D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00532 0.00554 0.00746 0.00933 0.01194 0.01288 0.01371 0.01515 0.01657 0.01765 0.01815 0.01844 0.01909 0.01928 0.02055 0.02081 0.02096 0.02104 0.02112 0.02119 0.02120 0.02127 0.02203 0.03225 0.04034 0.04452 0.04598 0.05386 0.05453 0.06021 0.06067 0.06511 0.06946 0.07337 0.07487 0.07776 0.08640 0.08929 0.09284 0.10020 0.11370 0.11569 0.11719 0.13301 0.15636 0.15688 0.15968 0.15999 0.16002 0.16010 0.16027 0.16127 0.16217 0.16417 0.17511 0.18398 0.20151 0.21796 0.22006 0.22650 0.23277 0.23753 0.24576 0.24782 0.24931 0.25139 0.26144 0.27240 0.27945 0.28425 0.30109 0.30243 0.30752 0.31656 0.31964 0.32070 0.32395 0.32561 0.32817 0.32958 0.33126 0.33472 0.33618 0.33765 0.33879 0.33963 0.34522 0.34847 0.34941 0.35012 0.35263 0.35370 0.36406 0.36582 0.37661 0.38571 0.39815 0.41033 0.41792 0.42773 0.43245 0.44275 0.44492 0.45611 0.45883 0.46210 0.47455 0.49470 0.50334 0.51225 RFO step: Lambda=-1.10509460D-07. 1 2 0.00075558 0.00000043 0.00000051 0.00000041 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.78304 1.89317 2.69748 2.80625 2.68503 2.80018 2.82368 2.81168 2.80590 2.90092 2.92620 2.12236 2.67431 2.72558 2.86389 2.09859 2.87223 2.69414 2.80000 2.65520 2.89438 2.08835 2.11415 2.09402 2.09145 2.69509 2.66532 2.68730 2.66253 2.62669 2.06622 2.08179 2.11071 2.08514 2.66910 2.07223 2.66539 2.06408 2.07876 2.09265 2.67136 2.07007 2.07076 1.82278 1.83131 1.82434 1.94389 1.96502 1.93189 1.95746 1.90157 1.92626 1.92611 1.88329 1.86705 2.12092 2.04171 2.12021 1.90471 1.93291 1.90154 1.93889 1.90204 1.88309 2.10206 2.11065 2.06988 2.10374 2.01977 2.15857 1.92589 1.88731 1.93457 1.92024 1.92011 1.87479 1.94999 1.90595 1.92591 1.89718 1.91500 1.86773 2.09815 2.08930 2.09569 2.07064 2.14043 2.07180 2.23488 1.91054 2.13772 2.04685 2.11652 2.11981 1.93247 2.22009 2.13044 1.93481 1.96643 1.89886 1.89220 1.87730 1.89172 2.11031 2.07587 2.09697 2.10703 2.08754 2.08861 1.87046 1.90123 1.90150 1.90586 1.90609 1.97579 2.08140 2.09982 2.10196 2.10010 2.08732 2.09576 0.50800 2.64769 -1.56695 -2.96805 0.18262 -0.30032 -2.36022 1.75999 -0.19575 2.96664 0.30370 2.36057 -1.75362 0.83710 2.97473 -1.26334 3.01898 -1.12658 0.91853 -1.14961 3.03259 0.98185 2.93330 0.83232 -1.21842 1.12536 -0.99872 -3.09689 -2.96942 1.18970 -0.90848 -0.32119 2.84792 -2.44482 0.72428 1.80402 -1.31007 -0.94597 -3.08206 1.12867 1.21042 -0.92567 -2.99812 -3.02834 1.11875 -0.95369 0.10036 -3.07889 -3.06998 0.03395 -0.11932 3.07090 3.04977 -0.04320 -1.54968 1.60257 0.57000 -2.56094 2.65380 -0.47714 -0.37459 1.72473 -2.51012 2.80379 -1.38008 0.66826 -0.00682 3.13837 3.09780 -0.04020 -0.29048 2.87876 2.79847 -0.31547 -3.10351 0.02794 0.08841 -3.06332 0.88292 -1.22153 3.02468 2.96401 0.85957 -1.17740 -1.25705 2.92170 0.88472 0.04261 -3.12553 -3.10967 0.00537 3.13305 -0.01828 0.00210 3.13395 3.10825 -0.02867 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0.00003 0.00000 -0.00002 0.00008 -0.00008 0.00001 0.00025 -0.00019 0.00025 -0.00022 -0.00020 0.00010 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00002 0.00006 -0.00010 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00054 0.00058 0.00057 -0.00073 -0.00084 0.00140 0.00138 0.00150 0.00089 0.00075 -0.00142 -0.00142 -0.00150 -0.00034 -0.00010 -0.00028 -0.00032 -0.00008 -0.00025 0.00050 0.00055 0.00053 0.00065 0.00070 0.00067 0.00060 0.00083 0.00066 0.00074 0.00097 0.00080 0.00003 0.00029 -0.00021 0.00005 0.00002 0.00028 -0.00036 -0.00018 -0.00047 -0.00007 0.00010 -0.00018 -0.00027 -0.00009 -0.00038 0.00027 0.00033 0.00000 0.00006 -0.00031 -0.00039 -0.00005 -0.00013 -0.00007 -0.00029 -0.00010 -0.00032 0.00011 -0.00012 -0.00019 -0.00015 -0.00008 -0.00024 -0.00021 -0.00014 0.00005 0.00005 0.00010 0.00010 0.00039 0.00041 0.00047 0.00049 -0.00002 0.00010 -0.00010 0.00002 -0.00021 -0.00026 -0.00017 -0.00016 -0.00020 -0.00012 -0.00025 -0.00030 -0.00021 -0.00014 -0.00016 0.00008 0.00006 0.00021 0.00033 -0.00001 0.00011 -0.00012 -0.00010 -0.00010 -0.00008 -0.00004 0.00010 -0.00014 -0.00001 0.00009 -0.00007 0.00009 -0.00007 -0.00001 -0.00005 -0.00013 -0.00017 0.00009 0.00008 0.00007 0.00005 -0.00003 -0.00002 0.00001 0.00002 2.78324 1.89319 2.69741 2.80636 2.68495 2.80026 2.82333 2.81147 2.80570 2.90090 2.92598 2.12247 2.67426 2.72563 2.86385 2.09854 2.87226 2.69412 2.80006 2.65527 2.89440 2.08835 2.11429 2.09401 2.09144 2.69513 2.66531 2.68738 2.66257 2.62668 2.06625 2.08188 2.11087 2.08511 2.66908 2.07225 2.66538 2.06406 2.07880 2.09261 2.67139 2.07008 2.07077 1.82238 1.83152 1.82453 1.94413 1.96475 1.93193 1.95762 1.90163 1.92624 1.92618 1.88317 1.86689 2.12090 2.04166 2.12029 1.90473 1.93269 1.90143 1.93902 1.90206 1.88325 2.10197 2.11061 2.07000 2.10378 2.01971 2.15860 1.92598 1.88737 1.93456 1.92012 1.92008 1.87479 1.95009 1.90595 1.92599 1.89715 1.91482 1.86774 2.09811 2.08926 2.09576 2.07065 2.14049 2.07172 2.23489 1.91055 2.13771 2.04687 2.11652 2.11979 1.93254 2.22000 2.13045 1.93506 1.96625 1.89912 1.89198 1.87710 1.89182 2.11029 2.07584 2.09701 2.10703 2.08757 2.08858 1.87048 1.90120 1.90153 1.90588 1.90616 1.97569 2.08138 2.09984 2.10196 2.10014 2.08731 2.09573 0.50854 2.64826 -1.56639 -2.96877 0.18179 -0.29892 -2.35884 1.76149 -0.19485 2.96739 0.30228 2.35915 -1.75512 0.83676 2.97462 -1.26362 3.01866 -1.12666 0.91828 -1.14911 3.03314 0.98238 2.93394 0.83302 -1.21775 1.12596 -0.99789 -3.09624 -2.96867 1.19067 -0.90768 -0.32115 2.84821 -2.44503 0.72433 1.80403 -1.30979 -0.94632 -3.08225 1.12821 1.21036 -0.92557 -2.99830 -3.02860 1.11866 -0.95407 0.10063 -3.07856 -3.06999 0.03401 -0.11963 3.07051 3.04972 -0.04333 -1.54974 1.60228 0.56990 -2.56126 2.65391 -0.47725 -0.37477 1.72457 -2.51020 2.80355 -1.38029 0.66812 -0.00677 3.13842 3.09790 -0.04010 -0.29008 2.87918 2.79895 -0.31498 -3.10353 0.02804 0.08832 -3.06330 0.88270 -1.22179 3.02451 2.96386 0.85937 -1.17752 -1.25730 2.92140 0.88451 0.04247 -3.12569 -3.10959 0.00544 3.13326 -0.01795 0.00208 3.13406 3.10813 -0.02877 -0.00578 3.14050 0.00842 3.13061 -3.12480 -0.00262 3.10993 -0.00887 -0.03526 3.12912 -0.00929 3.13697 -3.14115 0.00511 -0.00141 3.14012 3.13549 -0.00616 0.00893 -3.13260 -3.13734 0.00431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.004881 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835038e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 7 35 14 20 16 20 5 10 17 6 7 23 8 9 12 24 11 15 13 14 11 25 26 27 28 13 18 19 16 16 29 30 31 32 21 33 22 34 36 37 22 38 39 1.4727 1.0018 1.4274 1.485 1.4209 1.4818 1.4942 1.4879 1.4848 1.5351 1.5485 1.1231 1.4152 1.4423 1.5155 1.1105 1.5199 1.4257 1.4817 1.4051 1.5316 1.1051 1.1188 1.1081 1.1067 1.4262 1.4104 1.4221 1.4089 1.39 1.0934 1.1016 1.1169 1.1034 1.4124 1.0966 1.4105 1.0923 1.1 1.1074 1.4136 1.0954 1.0958 -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 = -0.0001|-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 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 7 14 16 5 5 10 4 4 4 6 6 7 5 5 8 1 1 1 5 5 12 6 6 11 6 6 13 4 4 4 11 11 25 8 8 8 10 10 27 7 7 13 9 9 12 2 2 9 8 8 16 3 3 14 4 4 4 30 30 31 12 12 21 13 13 22 2 2 2 3 3 36 18 18 22 19 19 21 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 35 20 20 10 17 17 6 7 23 7 23 23 8 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 20 20 14 14 14 20 20 16 16 16 10 10 10 17 17 17 5 5 5 17 17 17 5 5 5 10 10 10 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 1 1 5 5 24 24 6 6 6 15 15 15 6 6 11 11 6 6 14 14 6 6 13 13 4 4 4 25 25 25 26 26 26 7 7 18 18 7 7 13 13 9 9 12 12 2 2 9 9 8 8 29 29 12 12 33 33 13 13 34 34 18 18 38 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 7 7 7 14 14 20 20 20 16 16 20 20 20 5 5 5 5 5 5 10 10 10 10 10 10 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 5 12 24 9 16 3 36 37 14 15 2 36 37 6 7 23 6 7 23 11 25 26 11 25 26 30 31 32 30 31 32 8 9 8 9 8 9 1 12 24 1 12 24 1 12 24 11 15 11 15 13 14 13 14 13 18 13 18 13 18 10 27 28 10 27 28 16 29 16 29 12 19 12 19 2 16 2 16 8 27 28 8 27 28 8 27 28 9 19 9 19 21 33 21 33 22 34 22 34 3 15 3 15 3 14 3 14 22 38 22 38 21 39 21 39 19 39 19 29.1061 151.7013 -89.7798 -170.0565 10.4635 -17.2071 -135.2305 100.84 -11.2156 169.9757 17.4007 135.2509 -100.4748 47.9625 170.4393 -72.384 172.9747 -64.5485 52.6282 -65.8679 173.7549 56.2559 168.0656 47.6885 -69.8105 64.4782 -57.2222 -177.4389 -170.135 68.1647 -52.052 -18.4027 163.1736 -140.078 41.4983 103.3625 -75.0612 -54.1999 -176.5892 64.6683 69.3522 -53.0371 -171.7796 -173.5109 64.0998 -54.6427 5.7501 -176.4076 -175.8971 1.9453 -6.8366 175.9494 174.739 -2.475 -88.79 91.8204 32.6583 -146.7313 152.0517 -27.3379 -21.4623 98.8197 -143.8192 160.6455 -79.0725 38.2887 -0.3907 179.8154 177.4906 -2.3032 -16.6431 164.9411 160.3406 -18.0752 -177.8179 1.6008 5.0658 -175.5155 50.5874 -69.9883 173.3016 169.8255 49.2498 -67.4603 -72.0234 167.4009 50.6908 2.4414 -179.0795 -178.1712 0.3078 179.5106 -1.0473 0.1201 179.5622 178.0895 -1.6429 -0.3254 179.9423 0.4847 179.365 -179.0298 -0.1495 178.1811 -0.5041 -2.0255 179.2893 -0.5321 179.7379 -179.9675 0.3025 -0.0857 179.9115 179.6465 -0.3563 0.5134 -179.4837 -179.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536569 0.000000 6.490376 2.370226 0.000000 2.913854 6.207329 6.438774 0.000000 2.499404 5.003164 5.653373 1.502174 0.000000 3.080229 3.729361 4.138952 2.499175 1.518905 0.000000 1.425662 5.235244 6.349476 2.497899 1.558895 2.531642 0.000000 4.038118 4.141553 3.708729 2.845504 2.546421 1.396724 3.754279 0.000000 3.431124 2.496941 3.617868 3.793937 2.513370 1.433638 2.883324 2.471254 0.000000 4.271552 6.448942 6.194230 1.498567 2.462622 2.846677 3.832711 2.518446 4.268834 0.000000 4.483200 5.639259 4.968621 2.455754 2.965596 2.520691 4.295343 1.501135 3.848387 1.534436 0.000000 2.400161 4.426889 6.035467 3.833703 2.516528 2.911671 1.517556 4.294157 2.481680 4.973282 5.220812 0.000000 3.258081 3.057777 4.812922 4.321143 2.872971 2.525115 2.537283 3.811738 1.470003 5.138437 5.043016 1.410407 0.000000 4.567570 1.393085 2.306928 4.873527 3.760273 2.384469 4.226248 2.766553 1.382622 5.062474 4.267203 3.747161 2.512662 0.000000 5.093617 3.606734 2.475561 4.260798 3.861708 2.462593 4.922009 1.422243 2.897362 3.802577 2.498034 5.177512 4.366418 2.451368 0.000000 5.273882 2.303423 1.387925 5.056457 4.283621 2.766068 5.066702 2.373922 2.459381 4.872702 3.737542 4.918933 3.826076 1.426175 1.371819 0.000000 3.504686 7.462790 7.875388 1.493161 2.474159 3.823274 2.980969 4.303162 4.979284 2.453099 3.782163 4.375240 5.186245 6.181941 5.724131 6.487926 0.000000 3.220423 5.347797 7.213232 4.962083 3.755538 4.305125 2.523649 5.690898 3.767474 6.199564 6.576811 1.397762 2.432619 4.922540 6.550993 6.193515 5.195905 0.000000 4.485853 2.884025 5.082296 5.706985 4.235177 3.796704 3.822277 4.971508 2.509412 6.465501 6.304038 2.429254 1.403687 2.992863 5.260105 4.415174 6.512073 2.798942 0.000000 6.641792 1.464267 1.465062 7.067154 6.035719 4.605908 6.454532 4.595883 3.642811 7.065956 6.009469 5.806474 4.463937 2.285309 3.625157 2.280169 8.427964 6.789353 4.338611 0.000000 4.456206 5.244943 7.388283 6.203022 4.874454 5.149979 3.812578 6.518534 4.276747 7.332656 7.580912 2.423936 2.807252 5.178212 7.170422 6.566713 6.518345 1.398726 2.422905 6.701088 0.000000 4.972124 4.168664 6.441367 6.512145 5.063757 4.943530 4.316511 6.215278 3.785502 7.443106 7.461565 2.798966 2.428490 4.378760 6.616236 5.803717 7.080838 2.421029 1.397200 5.593154 1.397551 0.000000 3.425977 5.250844 6.020297 2.186006 1.128805 2.134126 2.175219 3.126816 2.871912 2.818891 3.540883 2.739568 3.038115 4.098384 4.355023 4.696004 2.716386 3.804391 4.224862 6.326809 4.804356 4.972426 0.000000 1.987945 6.291767 7.440021 2.758341 2.215846 3.504369 1.117697 4.656408 3.941024 4.183994 4.959641 2.185771 3.438926 5.306212 5.914372 6.139779 2.633063 2.663594 4.592645 7.542052 4.046521 4.831265 2.528608 0.000000 4.901784 7.501295 7.103112 2.130290 3.417026 3.908032 4.624836 3.465488 5.339148 1.111767 2.175435 5.899020 6.180280 6.109262 4.649249 5.821324 2.603243 7.063006 7.530257 8.057609 8.265590 8.465820 3.777014 4.811048 0.000000 4.943300 6.537400 6.335096 2.190997 2.724617 3.117464 4.210817 2.887005 4.422586 1.111139 2.184912 5.165378 5.243911 5.198548 4.066195 5.050285 2.824616 6.345317 6.471238 7.165227 7.388198 7.438474 2.621586 4.501327 1.786181 0.000000 4.386290 6.048921 5.289840 2.762500 3.488794 3.087110 4.551260 2.130899 4.343294 2.174415 1.114870 5.586142 5.501514 4.715439 2.913704 4.135622 4.050701 6.916270 6.793000 6.358022 7.975382 7.920279 4.284726 5.207524 2.441466 3.093815 0.000000 5.586603 6.098836 5.065200 3.422441 3.924480 3.374531 5.336937 2.164525 4.593391 2.173809 1.107807 6.183028 5.877235 4.788782 2.666309 4.003322 4.609648 7.547403 7.053117 6.259316 8.488681 8.270701 4.311409 5.982514 2.548277 2.465101 1.776834 0.000000 5.961049 4.457266 2.800132 4.887416 4.739614 3.448627 5.873544 2.195137 3.983020 4.170076 2.712234 6.233708 5.451860 3.444872 1.085700 2.154809 6.331172 7.615178 6.324956 4.172824 8.255027 7.689855 5.228438 6.824996 4.834257 4.445777 2.984338 2.491454 0.000000 2.992175 7.610022 8.272253 2.124287 2.744759 4.173550 2.619890 4.876345 5.130715 3.404171 4.558475 4.027698 5.074215 6.415259 6.279109 6.896093 1.105052 4.633371 6.356374 8.683061 6.010051 6.748346 3.088936 1.973250 3.597252 3.844904 4.693390 5.492113 6.975172 0.000000 4.256349 7.706530 8.200902 2.199126 2.787075 4.168454 3.410349 4.711770 5.243969 2.813092 4.261313 4.587909 5.363552 6.463436 6.110970 6.824562 1.099037 5.311226 6.594165 8.707601 6.551396 7.105769 2.559745 2.960648 3.027730 2.742392 4.753169 4.950726 6.736984 1.792795 0.000000 4.224416 8.319579 8.511921 2.124389 3.422601 4.616605 3.958024 4.838775 5.873850 2.663611 4.001725 5.408987 6.198375 6.995260 6.223872 7.138707 1.102500 6.227538 7.550959 9.188840 7.572869 8.148908 3.735299 3.605049 2.330617 3.158482 4.094896 4.715296 6.681955 1.764474 1.787301 0.000000 3.284656 6.380862 8.152546 5.082570 4.111852 4.941201 2.723738 6.297379 4.639356 6.438826 6.994863 2.159673 3.420644 5.866870 7.288455 7.067817 5.032447 1.089665 3.888499 7.805522 2.158668 3.407388 4.181910 2.432561 7.181646 6.633578 7.264188 8.006344 8.322772 4.289309 5.159900 6.001349 0.000000 5.310823 2.159314 4.459729 6.324615 4.872855 4.136767 4.702600 5.103146 2.738526 6.889715 6.535355 3.422319 2.167599 2.697308 5.102210 4.052786 7.263574 3.891876 1.092962 3.527503 3.411243 2.159533 4.846445 5.554150 7.983129 6.846019 7.058341 7.161459 6.108277 7.219134 7.334321 8.275532 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0.81107 0.00196 -0.01645 0.21021 1.17438 0.81387 0.73126 0.68843 0.92933 0.91261 0.72695 0.22680 0.17116 0.03054 1.17432 0.81378 0.74931 0.41277 0.91685 0.91137 0.78039 -0.29186 -0.09557 0.20524 1.17422 0.81370 0.74370 0.45121 0.91477 0.92070 0.81806 -0.13802 -0.10812 0.22738 1.17434 0.81416 0.72969 0.64125 0.80824 0.91718 0.90045 0.03334 0.18742 0.19896 1.17422 0.81413 0.72231 0.65351 0.90206 0.87163 0.91861 0.16824 0.12005 0.20504 1.17433 0.81367 0.75424 0.39666 0.93017 0.90284 0.77809 -0.15151 -0.14796 0.15062 1.17427 0.81371 0.75057 0.44351 0.90638 0.93246 0.79842 -0.06979 -0.11645 0.18409 1.17428 0.81372 0.76180 0.37801 0.96943 0.75105 0.87257 0.12497 -0.00783 0.21636 1.17424 0.81402 0.74131 0.56431 0.94605 0.90473 0.81616 0.19963 0.17578 0.25288 1.17434 0.81381 0.77136 0.30202 0.83011 0.90001 0.85293 0.04963 -0.07243 0.20031 1.17427 0.81428 0.73425 0.69730 0.86481 0.88612 0.93489 0.16029 0.18698 0.20319 1.17435 0.81395 0.75234 0.55893 0.93655 0.92572 0.77181 0.14698 0.12572 0.23879 1.17433 0.81394 0.75182 0.55887 0.95075 0.92154 0.76257 0.09360 0.11723 0.23096 1.17458 0.81394 0.77914 0.60349 0.66988 0.81192 1.03070 0.05645 0.05666 0.21574 1.17438 0.81410 0.75482 0.52287 0.94101 0.91508 0.76670 0.12737 0.00652 0.22480 1.17437 0.81408 0.75273 0.53176 0.92269 0.93254 0.76963 -0.02014 0.15828 0.23559 0.50478 0.27886 0.51472 0.25124 0.51410 0.27068 0.51443 0.28801 0.50774 0.25521 0.51290 0.27559 0.51483 0.21783 0.51431 0.23504 0.51597 0.28682 0.51411 0.25691 0.51920 0.23575 0.51372 0.20601 0.48675 0.16416 0.51714 0.24427 0.51689 0.24359 0.51983 0.24978 0.51960 0.24973 -1.5621 0.2744 -1.9175 2.4884 -122.0502 -110.3503 -133.1807 -1.3045 -5.3460 4.4562 -0.1898 11.5101 -11.3203 -1.3045 -5.3460 4.4562 14.5469 45.7668 5.0838 -34.9332 19.1138 -7.3373 -29.7424 14.8297 -17.4362 5.0011 -3663.9825 -3618.8573 -369.1902 109.4469 5.3546 -60.3706 6.1470 -18.8442 12.6133 -1121.5241 -753.9138 -743.3546 2.2527 -33.5033 0.1560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613743 0.000000 6.514171 2.387485 0.000000 2.822255 6.281252 6.519716 0.000000 2.462010 5.077387 5.727705 1.494225 0.000000 3.029059 3.787387 4.197741 2.513801 1.535098 0.000000 1.472720 5.308299 6.415926 2.476568 1.548476 2.531443 0.000000 3.954474 4.201946 3.765262 2.873828 2.575025 1.415182 3.763756 0.000000 3.436570 2.546404 3.664668 3.814609 2.538875 1.442315 2.899561 2.492936 0.000000 4.139133 6.514438 6.259690 1.487877 2.463167 2.853669 3.809890 2.525782 4.287313 0.000000 4.360275 5.718520 5.047394 2.478773 2.990632 2.548005 4.295357 1.519919 3.883264 1.531638 0.000000 2.459056 4.496734 6.099784 3.825940 2.526545 2.920448 1.515505 4.316323 2.501006 4.977731 5.240635 0.000000 3.306595 3.110134 4.865966 4.334863 2.897344 2.539145 2.550719 3.842123 1.481696 5.162465 5.081635 1.426179 0.000000 4.582577 1.427446 2.328235 4.915535 3.805719 2.411166 4.265139 2.792299 1.405073 5.094993 4.311337 3.789431 2.545294 0.000000 5.015392 3.639662 2.517756 4.294477 3.886904 2.471725 4.928470 1.425676 2.901465 3.823737 2.533173 5.189978 4.380958 2.448791 0.000000 5.242041 2.315858 1.420855 5.103758 4.323847 2.790183 5.089927 2.404348 2.466923 4.912382 3.792934 4.941206 3.841275 1.408950 1.389984 0.000000 3.459391 7.541023 7.952031 1.484818 2.478251 3.841549 2.981672 4.326407 5.008218 2.445300 3.791058 4.388641 5.215599 6.228821 5.751501 6.532203 0.000000 3.315327 5.427738 7.290061 4.956721 3.772258 4.326621 2.530747 5.725899 3.799616 6.212880 6.605986 1.410428 2.457501 4.978546 6.577092 6.228462 5.210223 0.000000 4.555535 2.943723 5.155466 5.740720 4.279861 3.839200 3.845128 5.034539 2.547634 6.522115 6.376748 2.450401 1.422060 3.050641 5.308481 4.457655 6.557611 2.816126 0.000000 6.609928 1.485006 1.481792 7.122304 6.102847 4.654562 6.486579 4.642417 3.683957 7.131585 6.072868 5.847720 4.508052 2.309727 3.652871 2.295811 8.491132 6.843147 4.417391 0.000000 4.562631 5.336838 7.484358 6.223524 4.917379 5.198186 3.837501 6.583631 4.331553 7.380009 7.643912 2.455814 2.850785 5.256210 7.225173 6.624784 6.554681 1.412426 2.449747 6.783482 0.000000 5.065253 4.242189 6.527105 6.544485 5.112590 4.993324 4.343302 6.285117 3.834723 7.503772 7.537013 2.827943 2.461945 4.448751 6.673096 5.857083 7.127759 2.438194 1.410464 5.679132 1.413621 0.000000 3.409519 5.340879 6.109267 2.159204 1.123103 2.162862 2.162076 3.171599 2.917364 2.835071 3.580031 2.773254 3.089195 4.165126 4.399251 4.756219 2.695315 3.842424 4.301703 6.449240 4.876655 5.055594 0.000000 2.112917 6.323427 7.481408 2.750584 2.179345 3.483885 1.110525 4.659708 3.919815 4.169278 4.968121 2.136403 3.400658 5.311815 5.911589 6.141833 2.654692 2.617067 4.552323 7.549417 4.008565 4.791839 2.440825 0.000000 4.745074 7.564710 7.174513 2.111544 3.404698 3.910861 4.585368 3.474424 5.351127 1.105110 2.173984 5.884155 6.191003 6.139025 4.678527 5.865390 2.573165 7.052122 7.572032 8.116408 8.288452 8.506868 3.772198 4.790158 0.000000 4.830206 6.590402 6.386737 2.156366 2.705674 3.109014 4.180402 2.884235 4.431046 1.118760 2.184136 5.172228 5.265895 5.221966 4.078796 5.080893 2.798352 6.365323 6.531625 7.255065 7.446523 7.508926 2.620245 4.454629 1.792502 0.000000 4.253022 6.137767 5.383614 2.797487 3.518070 3.121267 4.555099 2.155454 4.382445 2.159197 1.108108 5.598606 5.536333 4.765629 2.958640 4.199576 4.063037 6.933699 6.856167 6.395429 8.022214 7.980902 4.318328 5.238267 2.426617 3.084201 0.000000 5.463085 6.167599 5.136838 3.433164 3.935311 3.388613 5.328763 2.169059 4.618684 2.171367 1.106749 6.198591 5.910253 4.823279 2.701422 4.056665 4.605680 7.574156 7.125495 6.338101 8.552640 8.348147 4.335903 5.974961 2.558986 2.457188 1.780575 0.000000 5.876913 4.485409 2.826895 4.933146 4.773636 3.466665 5.887743 2.201420 3.994781 4.201025 2.750262 6.253398 5.473867 3.443694 1.093395 2.171123 6.367834 7.647998 6.380075 4.190448 8.316509 7.753618 5.280445 6.836466 4.878760 4.469761 3.033648 2.536653 0.000000 3.024347 7.732861 8.391585 2.140800 2.783242 4.229465 2.665968 4.933577 5.200028 3.404944 4.589529 4.072534 5.138415 6.504878 6.340285 6.977730 1.101638 4.667969 6.427865 8.774515 6.060712 6.814163 3.088869 2.056170 3.563326 3.827606 4.729329 5.508099 7.042639 0.000000 4.228818 7.744092 8.237143 2.174987 2.760820 4.154275 3.397160 4.708750 5.239366 2.809050 4.259563 4.589959 5.368014 6.474943 6.108548 6.834090 1.116942 5.322940 6.616304 8.758355 6.583154 7.138885 2.497904 2.943463 3.019189 2.703994 4.760087 4.931057 6.746564 1.799604 0.000000 4.183747 8.389251 8.572107 2.116130 3.420883 4.622859 3.971431 4.838425 5.895011 2.615032 3.975920 5.428583 6.227089 7.029697 6.230621 7.167564 1.103410 6.253162 7.596483 9.232497 7.617505 8.199585 3.701350 3.661990 2.254440 3.086110 4.083430 4.671099 6.694655 1.778946 1.800726 0.000000 3.376404 6.465454 8.227000 5.048739 4.105423 4.947440 2.715684 6.313503 4.665142 6.421221 6.996372 2.165305 3.444662 5.919301 7.300703 7.096269 5.016671 1.096579 3.912655 7.854131 2.180177 3.435540 4.188294 2.385157 7.135650 6.622864 7.254326 8.004644 8.340591 4.288635 5.150947 6.002453 0.000000 5.370726 2.211259 4.537983 6.367636 4.921720 4.185317 4.726398 5.176797 2.777023 6.958498 6.623048 3.442010 2.179468 2.758092 5.164311 4.105195 7.313756 3.908375 1.092266 3.635467 3.436173 2.169695 4.926945 5.514291 8.040656 6.917355 7.138011 7.251399 6.177219 7.295122 7.355473 8.323143 5.004913 0.000000 1.001821 5.974660 6.518702 2.201958 2.360967 2.944414 1.976930 3.564595 3.724413 3.427123 3.661498 3.236632 3.937803 4.793927 4.715225 5.199791 2.955574 4.216824 5.280082 6.831542 5.489916 5.927168 3.412942 2.525093 3.907534 4.265619 3.432830 4.765146 5.454313 2.715024 3.879519 3.500892 4.247085 6.009602 0.000000 7.589643 2.115498 2.116078 7.997609 6.924136 5.502461 7.346527 5.493495 4.489360 7.943224 6.913709 6.603293 5.205482 3.147248 4.461815 3.136914 9.336126 7.518207 4.897036 1.100032 7.308746 6.085409 7.140239 8.373904 8.946175 7.950866 7.322398 7.079368 4.911227 9.649551 9.512059 10.102754 8.569171 3.956340 7.837662 0.000000 6.666538 2.121197 2.121766 7.508646 6.553704 5.132498 6.767651 5.115876 4.173401 7.612891 6.495238 6.144154 4.898729 2.904628 4.142962 2.891304 8.893021 7.080519 4.802754 1.107384 7.012877 5.962819 7.042925 7.854795 8.549383 7.877442 6.641260 6.834181 4.619362 9.092463 9.275219 9.602435 8.055261 4.106267 6.911574 1.842911 0.000000 5.376988 6.327760 8.530569 7.120442 5.878819 6.264504 4.710968 7.657860 5.426830 8.334398 8.675731 3.447115 3.946212 6.330896 8.319069 7.707557 7.302337 2.180976 3.443852 7.760120 1.095434 2.183362 5.794434 4.701745 9.201775 8.391783 9.033694 9.599295 9.409878 6.708241 7.295922 8.349934 2.516020 4.342170 6.328962 8.238413 7.948642 0.000000 6.129119 4.624510 6.994349 7.617876 6.170095 5.962657 5.439073 7.199957 4.716535 8.531100 8.510218 3.923721 3.450295 5.113628 7.455461 6.509695 8.204633 3.434143 2.171818 5.978126 2.179866 1.095799 6.062337 5.865021 9.552453 8.491809 8.971453 9.275707 8.513867 7.893221 8.174831 9.281890 4.346056 2.492294 6.999212 6.221957 6.241261 2.517701 0.000000 0.3446257 0.3102693 0.1732628 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12474 LenP2D= 40503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.22D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.944651947748 -975.010721177705 -0.066069229957 -975.189734590996 -0.179013413291 -975.212223725187 -0.022489134191 -975.236101253839 -0.023877528652 -975.238448897317 -0.002347643478 -975.238532911827 -0.000084014509 -975.238550636447 -0.000017724621 -975.238553774064 -0.000003137617 -975.238513113462 0.000040660602 -975.238517840909 -0.000004727447 -975.238516390007 0.000001450902 -975.238518105800 -0.000001715793 -975.238518125602 -0.000000019802 -975.238518125839 -0.000000000237 -975.238518125861 -0.000000000022 -975.238518125892 -0.000000000030 -975.238518126 17 9.712910182047e+02 -5.919434564110e+03 2.150276465102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -6.14572181e-01 1.07951521e-01 -7.54388386e-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 8 8 8 7 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 -0.000139154 -0.007678905 0.028356582 0.007758032 0.013706530 -0.000312669 -0.016902610 0.003954501 0.001257469 0.000666786 -0.003006596 -0.018952287 0.006370981 -0.011852693 0.004821877 0.005497592 0.001283902 0.001063176 0.006194771 0.000063505 -0.019181294 -0.009686832 -0.003717634 0.000452752 0.006293473 -0.003695958 -0.000520942 -0.000178488 -0.002625420 0.013204825 -0.003271264 -0.012879398 0.002948641 0.004838856 -0.011043051 -0.005045068 -0.007988637 -0.003842768 -0.001566019 -0.018918411 -0.014024052 -0.000191047 0.002253406 -0.005793643 -0.000295820 0.019829255 0.005593390 -0.001471516 -0.000773604 0.001788987 0.020110203 0.004238085 -0.002368029 0.000420355 -0.005178833 0.011467040 -0.002205919 -0.004211444 0.005387188 0.001073192 0.011688447 0.002535827 0.001695362 -0.000656657 0.009441933 -0.002669305 0.002110475 -0.002421485 0.002776041 -0.006322562 0.008800141 -0.005197665 0.001815013 0.003614469 -0.000034300 0.002255087 0.002552322 -0.004363688 0.001883396 -0.001458371 -0.004036438 0.000091698 0.001550895 -0.000563262 -0.004342577 -0.001949682 0.000231044 -0.000593873 -0.001651418 -0.001995145 0.000322444 0.002424391 -0.010857667 -0.001980982 -0.000921428 -0.000625827 0.002451652 -0.003822204 0.000453122 0.001180060 -0.000600318 0.000193062 -0.006720184 0.000350810 0.001242634 -0.002667764 0.007333653 0.001438588 -0.002830050 0.007269169 -0.000180217 0.004753826 0.001858031 -0.000180370 0.000870591 0.004376369 -0.001292456 0.028356582 0.007007861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.253302583102 -975.253313203984 -0.000010620882 -975.253312960471 0.000000243513 -975.253313327822 -0.000000367351 -975.253313331746 -0.000000003924 -975.253313334480 -0.000000002734 -975.253313334765 -0.000000000285 -975.253313334806 -0.000000000042 -975.253313334779 0.000000000028 -975.253313335 9 9.705502284287e+02 -5.892456605258e+03 2.137268125362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811873 -18.809731 -18.738216 -14.009657 -10.017490 -9.967563 -9.966923 -9.947917 -9.941554 -9.929578 -9.925266 -9.920927 -9.917843 -9.916862 -9.916560 -9.910422 -9.908428 -9.904871 -9.902821 -9.902147 -9.901200 -9.897390 -1.028554 -0.943833 -0.913330 -0.854504 -0.798974 -0.775117 -0.727765 -0.720846 -0.695857 -0.678801 -0.661579 -0.654234 -0.618170 -0.605598 -0.577926 -0.572366 -0.558849 -0.536593 -0.514027 -0.503572 -0.471143 -0.469273 -0.460603 -0.458099 -0.439491 -0.433122 -0.426390 -0.420681 -0.415342 -0.402943 -0.398029 -0.386985 -0.379438 -0.375291 -0.372316 -0.361651 -0.358565 -0.350388 -0.337798 -0.334259 -0.328878 -0.324916 -0.322147 -0.321136 -0.304539 -0.299209 -0.293423 -0.284765 -0.274225 -0.258382 -0.243524 -0.221119 -0.204565 -0.196214 -0.185771 -0.182794 -0.065866 -0.038309 -0.025065 -0.003559 0.028117 0.052581 0.062475 0.071810 0.080041 0.087688 0.090336 0.098750 0.100186 0.106214 0.113549 0.116845 0.124823 0.134591 0.138664 0.140127 0.143047 0.147007 0.151865 0.159512 0.163460 0.174114 0.178647 0.182609 0.186474 0.192663 0.195001 0.196225 0.208301 0.216988 0.221394 0.227059 0.234304 0.236155 0.237783 0.245139 0.253047 0.253841 0.268990 0.276586 0.280372 0.284894 0.289525 0.294254 0.299316 0.306016 0.313791 0.317622 0.326186 0.329823 0.334569 0.340886 0.343493 0.349160 0.355006 0.357148 0.365082 0.370614 0.373618 0.381426 0.385344 0.395250 0.397969 0.403126 0.409659 0.418537 0.424416 0.429764 0.439663 0.442586 0.454838 0.458750 0.473456 0.475081 0.480882 0.490586 0.492448 0.507581 0.526749 0.533883 0.547931 0.565553 0.568335 0.579215 0.586877 0.596477 0.600860 0.612909 0.625832 0.636562 0.645929 0.658737 0.671408 0.689118 0.700448 0.711616 0.744143 0.759587 0.768127 0.795449 0.798642 0.823172 0.833889 0.839226 0.845959 0.852377 0.864568 0.883194 0.901187 0.921032 0.931157 0.936135 0.962411 0.969685 0.974393 0.986439 0.992419 1.006223 1.014280 1.022629 1.045921 1.052156 1.063094 1.080145 1.085926 1.111818 1.116697 1.126034 1.136807 1.147512 1.162810 1.164999 1.183071 1.197172 1.213856 1.237998 1.252270 1.268590 1.281984 1.300748 1.350236 1.373729 1.384680 1.394711 1.478412 1.497768 1.639202 1.755956 1.765015 1.805037 22.288415 22.453890 22.463901 22.529790 22.549409 22.581900 22.588402 22.615055 22.623041 22.644324 22.674820 22.695083 22.706634 22.726862 22.738705 22.761498 22.804163 22.835035 31.549481 41.531876 41.547253 41.565849 29.116303 29.116285 29.117937 22.049336 15.959457 15.952570 15.952549 15.957390 15.957048 15.957861 15.952570 15.956947 15.954108 15.953133 15.953106 15.953450 15.952461 15.955826 15.955367 15.955635 15.954130 15.953800 2.302734 2.812734 2.384410 1.799034 1.559487 1.530362 1.525958 1.648297 1.635552 1.610157 1.643259 1.649008 1.670602 1.697464 1.588843 1.500059 1.715239 1.499604 1.694851 1.633630 1.352927 1.270479 1.302418 1.252732 1.397748 1.438987 1.356432 1.388433 1.457153 1.400113 1.364002 1.266658 1.432344 1.203291 1.393428 1.383229 1.263992 1.357501 1.521865 1.324235 1.842032 1.427153 1.625524 1.385287 1.967815 1.623043 1.738652 1.694747 1.665065 1.796298 1.359180 1.201086 2.182182 1.398698 1.678408 1.873427 1.501623 1.492254 1.672547 1.563231 2.120900 2.330156 1.709436 2.007663 1.439657 1.408017 1.394625 1.521462 1.373580 1.431305 1.230056 1.380228 1.695700 1.373669 1.437973 1.409275 1.455897 1.504074 1.381154 1.256420 1.055439 1.402725 1.598259 1.252007 1.497184 2.020217 1.670682 1.857446 1.635280 1.528949 1.518162 1.650590 1.859939 1.206392 1.444798 1.676220 1.508615 1.498745 1.763591 1.647648 1.561160 1.745412 1.596694 1.513471 1.498252 1.846877 1.642871 1.430073 1.869666 1.622013 1.712918 2.029748 1.696920 1.508805 2.027527 1.668714 1.782139 1.983422 1.997329 1.555208 1.971548 1.724603 2.064342 1.709051 2.056650 2.019964 1.972560 2.148117 2.095038 2.097747 2.423385 1.946038 2.113033 1.812753 1.778816 2.085436 2.050259 1.860999 1.972472 1.986028 2.092897 2.141742 2.019916 1.878633 2.186938 2.271263 2.981828 2.320174 3.183658 2.286214 2.693368 2.688955 2.216953 2.026204 2.525350 2.330854 2.466729 2.526240 2.507776 2.329073 2.468048 2.688814 2.604699 2.756486 2.750281 2.602982 2.760912 2.379336 2.830340 2.637780 2.848818 2.945251 2.804111 2.891962 2.779652 2.834239 2.916515 2.867385 2.894100 2.786662 2.636539 2.808278 2.731952 2.675407 2.572772 2.821672 2.774641 2.768593 2.727234 2.755506 2.702247 2.994292 2.870815 2.776190 3.034368 2.945464 2.978269 2.923349 3.048640 2.975849 3.105466 3.102975 3.297737 2.975369 2.949915 2.978630 4.004104 5.212708 5.308667 5.270693 57.409362 57.403847 57.393983 57.403816 57.410048 57.403444 57.404570 57.410938 57.408076 57.405543 57.394391 57.398340 57.398820 57.395667 57.402810 57.398158 57.384736 57.390819 80.071133 105.845126 105.841941 105.842500 9.705502284287D+02 PT8751.300S 2017-10-30T21:29:33.000+01:00 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 O O O N 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 -0.398473 -0.270617 -0.248577 -0.096231 -0.224133 0.015509 -0.405321 0.423396 0.182405 -0.405043 -0.549796 0.398857 0.182820 -0.054356 -0.589108 0.177936 -0.656363 -0.445133 -0.375608 -0.212502 -0.247641 -0.271540 0.216367 0.234041 0.215213 0.197556 0.237047 0.211510 0.267346 0.250655 0.197206 0.228983 0.245057 0.280273 0.349099 0.238594 0.239522 0.230386 0.230667 0.00000 -9.96756 -9.96692 -9.94792 -9.94155 -9.92958 -9.92527 -9.92093 -9.91784 -9.91686 -9.91656 -9.91042 -9.90843 -9.90487 -9.90282 -9.90215 -9.90120 -9.89739 -1.02855 -0.94383 -0.91333 -0.85450 -0.79897 -0.77512 -0.72777 -0.72085 -0.69586 -0.67880 -0.66158 -0.65423 -0.61817 -0.60560 -0.57793 -0.57237 -0.55885 -0.53659 -0.51403 -0.50357 -0.47114 -0.46927 -0.46060 -0.45810 -0.43949 -0.43312 -0.42639 -0.42068 -0.41534 -0.40294 -0.39803 -0.38699 -0.37944 -0.37529 -0.37232 -0.36165 -0.35857 -0.35039 -0.33780 -0.33426 -0.32888 -0.32492 -0.32215 -0.32114 -0.30454 -0.29921 -0.29342 -0.28477 -0.27422 -0.25838 -0.24352 -0.22112 -0.20457 -0.19621 -0.18577 -0.18279 -0.06587 -0.03831 -0.02506 -0.00356 0.02812 0.05258 0.06247 0.07181 0.08004 0.08769 0.09034 0.09875 0.10019 0.10621 0.11355 0.11684 0.12482 0.13459 0.13866 0.14013 0.14305 0.14701 0.15187 0.15951 0.16346 0.17411 0.17865 0.18261 0.18647 0.19266 0.19500 0.19622 0.20830 0.21699 0.22139 0.22706 0.23430 0.23616 0.23778 0.24514 0.25305 0.25384 0.26899 0.27659 0.28037 0.28489 0.28952 0.29425 0.29932 0.30602 0.31379 0.31762 0.32619 0.32982 0.33457 0.34089 0.34349 0.34916 0.35501 0.35715 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85941 0.94779 0.91501 1.24038 1.17111 1.01822 0.43341 0.38318 0.32601 1.13242 0.85924 0.95173 0.91891 1.06308 1.02897 1.31214 0.27908 0.27714 0.46253 1.13241 0.85925 0.95371 0.91202 1.12939 0.94689 1.32989 0.36029 0.16713 0.47031 1.15943 0.83083 0.82783 0.78187 0.90734 0.89333 1.19723 0.06004 0.07336 0.40145 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0.69775 0.86801 0.88148 0.93177 0.15313 0.17357 0.21325 1.17438 0.81397 0.75234 0.56906 0.92864 0.92013 0.76782 0.13653 0.12110 0.24925 1.17437 0.81397 0.75203 0.56980 0.94305 0.91320 0.76195 0.09013 0.12316 0.23660 1.17461 0.81398 0.77671 0.61253 0.67155 0.82067 1.00180 0.06054 0.06981 0.19750 1.17441 0.81413 0.75418 0.53563 0.93420 0.90621 0.76499 0.12641 0.01305 0.22817 1.17441 0.81410 0.75321 0.54232 0.91415 0.92626 0.76507 -0.01934 0.15302 0.23431 0.50798 0.26194 0.51929 0.27619 0.51663 0.26571 0.51168 0.28854 0.51038 0.25280 0.51231 0.27309 0.51181 0.22819 0.51530 0.23221 0.50899 0.29229 0.51334 0.25985 0.51622 0.24410 0.51363 0.20547 0.47227 0.17185 0.51488 0.24557 0.51403 0.25423 0.51621 0.25646 0.51629 0.25693 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 O O O N 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 -0.426892 -0.285242 -0.261286 -0.132721 -0.288673 0.091201 -0.361014 0.406779 0.174463 -0.398603 -0.543860 0.411416 0.169008 -0.023218 -0.588002 0.174609 -0.641246 -0.433203 -0.378250 -0.199693 -0.251368 -0.257516 0.230083 0.204517 0.217657 0.199785 0.236816 0.214601 0.260000 0.252490 0.198714 0.226805 0.239683 0.280901 0.355874 0.239548 0.231734 0.227327 0.226777 0.00000 -3.33336468e-01 -6.20961050e-01 -7.62965903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8473 -1.5783 -1.9393 2.6400 -121.3131 -103.6587 -135.7841 -2.0068 -6.1200 2.9905 -1.0611 16.5933 -15.5321 -2.0068 -6.1200 2.9905 24.1572 19.5852 6.9620 -27.5189 14.0158 3.2517 -26.4310 5.2779 -1.0712 -2.3358 -3727.3853 -3612.8441 -384.8373 127.8817 -15.8430 -72.2311 13.3148 -35.1636 43.5069 -1123.9629 -760.9150 -738.0226 19.0155 -33.1867 -3.3453 0 -975.2533133 2.665E-9 2.682E-5 -0.7889347,12.3367,-11.5477653,-1.4920368,-4.5500645,2.2233656 C01 [X(C18H17N1O3)] -0.3333365 -0.6209611 -0.7629659 @ -0.000002726 0.000021115 0.000100514 0.000033766 -0.000039873 0.000009438 -0.000001847 -0.000043850 0.000015425 -0.000027129 0.000039524 -0.000049654 0.000028967 -0.000034315 0.000072220 -0.000033965 -0.000047464 0.000006883 -0.000028626 -0.000028354 -0.000121830 0.000001503 0.000004611 0.000012042 0.000022780 0.000017250 -0.000001419 0.000018071 -0.000023838 0.000063249 0.000010344 0.000001960 0.000007213 0.000047063 -0.000001522 -0.000002930 -0.000032416 -0.000010382 0.000000024 0.000002307 0.000026866 -0.000021903 0.000013350 0.000039425 -0.000007369 -0.000023293 -0.000010692 -0.000010347 -0.000075488 0.000026136 0.000062457 -0.000014138 0.000003938 0.000005529 0.000002145 0.000030187 -0.000008688 -0.000020296 0.000009452 0.000004972 0.000012021 -0.000005855 -0.000001740 -0.000017641 -0.000005549 -0.000004408 0.000017064 -0.000006407 -0.000019199 -0.000015067 -0.000003366 0.000016386 -0.000005003 0.000011287 0.000012205 0.000007458 0.000005189 -0.000039242 0.000000462 -0.000001186 -0.000003166 0.000010640 -0.000011768 -0.000004267 -0.000009018 -0.000011910 0.000002401 0.000034293 -0.000013123 0.000007886 0.000016245 0.000026305 -0.000043735 0.000025741 0.000009542 0.000007636 0.000003243 -0.000007500 -0.000005669 0.000004685 -0.000001164 -0.000004946 0.000007170 -0.000009666 -0.000026795 -0.000006013 0.000012856 -0.000004068 -0.000009323 0.000021345 -0.000019065 0.000003124 0.000004592 -0.000001940 -0.000000452 0.000006203 -0.000004103 278.1974999999998 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000197018 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18424.inp" -scrdir="/scratch/" chk=000197018-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 000197018 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000071 0.100746 0.020107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.3849306791 254 596 254 78 78 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 39 39 39 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 0 278.1974999999998 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613743 0.000000 6.514171 2.387485 0.000000 2.822255 6.281253 6.519716 0.000000 2.462010 5.077387 5.727705 1.494226 0.000000 3.029059 3.787387 4.197741 2.513802 1.535098 0.000000 1.472721 5.308299 6.415927 2.476568 1.548476 2.531443 0.000000 3.954474 4.201947 3.765262 2.873829 2.575025 1.415182 3.763756 0.000000 3.436570 2.546403 3.664668 3.814609 2.538875 1.442315 2.899561 2.492937 0.000000 4.139133 6.514437 6.259691 1.487877 2.463167 2.853669 3.809890 2.525782 4.287313 0.000000 4.360275 5.718520 5.047394 2.478773 2.990631 2.548005 4.295356 1.519918 3.883264 1.531637 0.000000 2.459057 4.496733 6.099784 3.825941 2.526545 2.920447 1.515505 4.316324 2.501006 4.977731 5.240634 0.000000 3.306595 3.110133 4.865965 4.334863 2.897343 2.539145 2.550719 3.842123 1.481696 5.162465 5.081634 1.426178 0.000000 4.582576 1.427446 2.328235 4.915536 3.805718 2.411166 4.265139 2.792299 1.405072 5.094993 4.311337 3.789430 2.545293 0.000000 5.015392 3.639663 2.517756 4.294477 3.886904 2.471725 4.928470 1.425676 2.901465 3.823737 2.533173 5.189978 4.380958 2.448792 0.000000 5.242041 2.315858 1.420855 5.103759 4.323847 2.790183 5.089927 2.404349 2.466923 4.912382 3.792934 4.941205 3.841274 1.408950 1.389984 0.000000 3.459391 7.541023 7.952031 1.484818 2.478251 3.841550 2.981671 4.326408 5.008219 2.445300 3.791058 4.388641 5.215599 6.228821 5.751501 6.532203 0.000000 3.315328 5.427738 7.290061 4.956722 3.772258 4.326621 2.530747 5.725899 3.799616 6.212880 6.605985 1.410428 2.457501 4.978545 6.577092 6.228462 5.210223 0.000000 4.555535 2.943722 5.155466 5.740721 4.279861 3.839200 3.845128 5.034540 2.547634 6.522115 6.376747 2.450400 1.422060 3.050641 5.308481 4.457655 6.557611 2.816125 0.000000 6.609928 1.485006 1.481792 7.122305 6.102847 4.654562 6.486579 4.642418 3.683957 7.131586 6.072868 5.847720 4.508051 2.309728 3.652871 2.295811 8.491132 6.843147 4.417391 0.000000 4.562631 5.336838 7.484358 6.223525 4.917379 5.198186 3.837501 6.583632 4.331553 7.380009 7.643912 2.455815 2.850785 5.256210 7.225173 6.624784 6.554681 1.412426 2.449747 6.783482 0.000000 5.065253 4.242189 6.527106 6.544486 5.112590 4.993324 4.343302 6.285118 3.834723 7.503772 7.537012 2.827942 2.461945 4.448751 6.673096 5.857082 7.127759 2.438194 1.410464 5.679133 1.413621 0.000000 3.409520 5.340879 6.109266 2.159204 1.123103 2.162861 2.162076 3.171599 2.917364 2.835071 3.580030 2.773255 3.089194 4.165126 4.399250 4.756218 2.695316 3.842424 4.301703 6.449240 4.876655 5.055593 0.000000 2.112918 6.323427 7.481409 2.750584 2.179345 3.483885 1.110525 4.659709 3.919816 4.169278 4.968121 2.136403 3.400658 5.311815 5.911590 6.141833 2.654693 2.617067 4.552323 7.549417 4.008565 4.791839 2.440825 0.000000 4.745074 7.564710 7.174513 2.111545 3.404699 3.910861 4.585368 3.474424 5.351128 1.105110 2.173984 5.884155 6.191002 6.139025 4.678526 5.865390 2.573166 7.052123 7.572032 8.116408 8.288452 8.506868 3.772198 4.790159 0.000000 4.830206 6.590402 6.386737 2.156366 2.705675 3.109014 4.180402 2.884235 4.431047 1.118760 2.184135 5.172228 5.265895 5.221966 4.078796 5.080893 2.798352 6.365323 6.531626 7.255065 7.446523 7.508926 2.620245 4.454629 1.792502 0.000000 4.253022 6.137767 5.383614 2.797487 3.518070 3.121267 4.555099 2.155454 4.382445 2.159197 1.108108 5.598606 5.536333 4.765629 2.958640 4.199576 4.063038 6.933699 6.856167 6.395429 8.022215 7.980903 4.318328 5.238268 2.426617 3.084200 0.000000 5.463085 6.167599 5.136838 3.433164 3.935311 3.388613 5.328763 2.169058 4.618684 2.171368 1.106750 6.198591 5.910253 4.823279 2.701422 4.056665 4.605681 7.574156 7.125495 6.338101 8.552640 8.348148 4.335903 5.974962 2.558986 2.457188 1.780575 0.000000 5.876912 4.485408 2.826896 4.933146 4.773635 3.466664 5.887742 2.201420 3.994780 4.201024 2.750262 6.253397 5.473866 3.443694 1.093395 2.171123 6.367834 7.647998 6.380074 4.190448 8.316509 7.753617 5.280444 6.836466 4.878759 4.469761 3.033647 2.536653 0.000000 3.024347 7.732861 8.391585 2.140800 2.783242 4.229465 2.665968 4.933577 5.200028 3.404944 4.589528 4.072535 5.138415 6.504878 6.340285 6.977730 1.101638 4.667969 6.427865 8.774515 6.060712 6.814163 3.088870 2.056171 3.563326 3.827606 4.729329 5.508099 7.042638 0.000000 4.228818 7.744092 8.237143 2.174987 2.760820 4.154274 3.397159 4.708750 5.239366 2.809050 4.259563 4.589959 5.368014 6.474943 6.108548 6.834090 1.116941 5.322940 6.616303 8.758355 6.583154 7.138885 2.497904 2.943463 3.019190 2.703994 4.760087 4.931057 6.746564 1.799603 0.000000 4.183748 8.389251 8.572107 2.116130 3.420884 4.622860 3.971431 4.838425 5.895012 2.615032 3.975920 5.428584 6.227089 7.029697 6.230622 7.167565 1.103410 6.253163 7.596484 9.232497 7.617505 8.199585 3.701350 3.661990 2.254441 3.086110 4.083431 4.671100 6.694655 1.778945 1.800726 0.000000 3.376404 6.465453 8.227000 5.048739 4.105423 4.947440 2.715684 6.313503 4.665142 6.421221 6.996372 2.165305 3.444662 5.919300 7.300703 7.096268 5.016671 1.096579 3.912655 7.854130 2.180177 3.435539 4.188295 2.385157 7.135651 6.622864 7.254326 8.004644 8.340590 4.288636 5.150947 6.002453 0.000000 5.370726 2.211259 4.537983 6.367637 4.921720 4.185318 4.726399 5.176797 2.777023 6.958498 6.623047 3.442010 2.179468 2.758091 5.164311 4.105195 7.313757 3.908375 1.092266 3.635467 3.436173 2.169696 4.926945 5.514292 8.040656 6.917355 7.138011 7.251400 6.177218 7.295122 7.355473 8.323144 5.004913 0.000000 1.001821 5.974659 6.518702 2.201958 2.360966 2.944414 1.976930 3.564594 3.724412 3.427123 3.661497 3.236632 3.937802 4.793926 4.715224 5.199790 2.955575 4.216825 5.280082 6.831541 5.489916 5.927168 3.412942 2.525093 3.907534 4.265619 3.432830 4.765145 5.454312 2.715024 3.879519 3.500892 4.247085 6.009602 0.000000 7.589642 2.115498 2.116078 7.997609 6.924135 5.502460 7.346527 5.493495 4.489360 7.943224 6.913708 6.603292 5.205481 3.147248 4.461816 3.136914 9.336126 7.518207 4.897036 1.100032 7.308746 6.085409 7.140238 8.373905 8.946175 7.950866 7.322397 7.079368 4.911227 9.649551 9.512059 10.102754 8.569171 3.956339 7.837661 0.000000 6.666537 2.121197 2.121766 7.508646 6.553703 5.132497 6.767651 5.115876 4.173400 7.612891 6.495237 6.144153 4.898728 2.904627 4.142962 2.891303 8.893020 7.080519 4.802754 1.107383 7.012877 5.962819 7.042923 7.854794 8.549382 7.877441 6.641259 6.834180 4.619361 9.092462 9.275218 9.602435 8.055260 4.106266 6.911573 1.842911 0.000000 5.376988 6.327759 8.530569 7.120442 5.878818 6.264504 4.710968 7.657861 5.426830 8.334398 8.675731 3.447115 3.946212 6.330895 8.319069 7.707557 7.302337 2.180975 3.443852 7.760119 1.095433 2.183361 5.794434 4.701745 9.201775 8.391783 9.033694 9.599295 9.409877 6.708241 7.295921 8.349934 2.516020 4.342170 6.328962 8.238412 7.948642 0.000000 6.129119 4.624510 6.994348 7.617876 6.170094 5.962656 5.439073 7.199957 4.716535 8.531100 8.510217 3.923721 3.450295 5.113627 7.455460 6.509694 8.204633 3.434143 2.171818 5.978125 2.179866 1.095799 6.062336 5.865021 9.552453 8.491809 8.971452 9.275706 8.513866 7.893221 8.174831 9.281890 4.346056 2.492294 6.999212 6.221956 6.241260 2.517701 0.000000 C18H17NO3 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 0 278.1974999999998 AuxInfo=1/0/N:17,22,21,19,18,11,10,15,20,8,13,12,16,6,9,5,7,14,4,1,3,2/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3/rA:39OOONCC3CC3C3CCC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s8s10;s7;s9s12;s2s9;s8;s3s14s15;s4;s12;s13;s2s3;s18;s19s21;s5;s7;s10;s10;s11;s11;s15;s17;s17;s17;s18;s19;s1;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446257 0.3102693 0.1732628 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= 13861 NPrTT= 71389 LenC2= 12474 LenP2D= 40503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.22D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.981625894379 -975.040939514737 -0.059313620358 -975.212809445899 -0.171869931161 -975.234941975396 -0.022132529497 -975.250662335274 -0.015720359878 -975.253183221566 -0.002520886292 -975.253261073425 -0.000077851859 -975.253273589498 -0.000012516073 -975.253276087873 -0.000002498375 -975.253363757897 -0.000087670025 -975.253367661159 -0.000003903261 -975.253366378673 0.000001282485 -975.253367892347 -0.000001513674 -975.253367912543 -0.000000020196 -975.253367912894 -0.000000000351 -975.253367912948 -0.000000000054 -975.253367912982 -0.000000000034 -975.253367913 17 9.705499225292e+02 -5.892456216889e+03 2.137267995768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 820000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.14D+02 1.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.77D+02 2.50D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.18D-01 5.55D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 7.42D-04 1.95D-03. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.77D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.67D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.43D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.253 -2.274 271.805 1.575 -5.560 113.809 467.850 5.043 520.972 15.349 -16.539 200.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6161S 2017-10-30T21:55:25.000+01:00 -18.81188 -18.80973 -18.73820 -14.00965 -10.01749 -9.96756 -9.96692 -9.94791 -9.94155 -9.92957 -9.92527 -9.92093 -9.91785 -9.91687 -9.91657 -9.91043 -9.90843 -9.90488 -9.90283 -9.90215 -9.90121 -9.89740 -1.02856 -0.94384 -0.91333 -0.85450 -0.79898 -0.77512 -0.72777 -0.72085 -0.69586 -0.67880 -0.66158 -0.65423 -0.61817 -0.60560 -0.57793 -0.57237 -0.55885 -0.53660 -0.51403 -0.50357 -0.47115 -0.46928 -0.46060 -0.45810 -0.43949 -0.43312 -0.42639 -0.42068 -0.41534 -0.40294 -0.39803 -0.38699 -0.37944 -0.37529 -0.37232 -0.36165 -0.35857 -0.35039 -0.33779 -0.33426 -0.32888 -0.32492 -0.32215 -0.32114 -0.30454 -0.29921 -0.29342 -0.28477 -0.27423 -0.25838 -0.24353 -0.22112 -0.20456 -0.19621 -0.18577 -0.18280 -0.06587 -0.03831 -0.02507 -0.00356 0.02811 0.05258 0.06247 0.07181 0.08003 0.08769 0.09035 0.09874 0.10019 0.10621 0.11355 0.11683 0.12482 0.13458 0.13866 0.14013 0.14305 0.14701 0.15187 0.15952 0.16346 0.17411 0.17864 0.18260 0.18648 0.19266 0.19500 0.19622 0.20829 0.21698 0.22139 0.22707 0.23430 0.23619 0.23780 0.24514 0.25304 0.25386 0.26899 0.27657 0.28037 0.28489 0.28950 0.29424 0.29927 0.30601 0.31379 0.31760 0.32619 0.32983 0.33457 0.34089 0.34349 0.34914 0.35498 0.35713 0.36507 0.37060 0.37360 0.38143 0.38535 0.39524 0.39794 0.40311 0.40967 0.41855 0.42436 0.42972 0.43966 0.44257 0.45483 0.45874 0.47344 0.47508 0.48089 0.49059 0.49242 0.50757 0.52671 0.53388 0.54791 0.56556 0.56833 0.57922 0.58687 0.59644 0.60084 0.61290 0.62582 0.63654 0.64591 0.65875 0.67140 0.68913 0.70042 0.71161 0.74413 0.75959 0.76815 0.79544 0.79862 0.82316 0.83390 0.83923 0.84596 0.85238 0.86458 0.88324 0.90118 0.92103 0.93115 0.93613 0.96242 0.96969 0.97441 0.98646 0.99243 1.00625 1.01428 1.02264 1.04592 1.05217 1.06310 1.08015 1.08593 1.11182 1.11670 1.12605 1.13681 1.14752 1.16280 1.16501 1.18304 1.19716 1.21383 1.23800 1.25224 1.26858 1.28199 1.30075 1.35025 1.37374 1.38470 1.39471 1.47840 1.49776 1.63922 1.75596 1.76502 1.80505 22.28841 22.45389 22.46390 22.52979 22.54941 22.58190 22.58840 22.61505 22.62304 22.64432 22.67482 22.69508 22.70663 22.72686 22.73870 22.76149 22.80416 22.83503 31.54949 41.53187 41.54725 41.56585 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 O O O N 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 -0.426948 -0.285292 -0.261301 -0.132622 -0.288678 0.091341 -0.360790 0.406502 0.174511 -0.398597 -0.543921 0.411272 0.169061 -0.023332 -0.587878 0.174428 -0.641321 -0.433193 -0.378248 -0.199596 -0.251386 -0.257475 0.230076 0.204544 0.217658 0.199791 0.236896 0.214626 0.259980 0.252497 0.198744 0.226826 0.239701 0.280889 0.355850 0.239568 0.231689 0.227351 0.226777 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 O O O N C C C C C C C C C C C C C C C C C C -0.071098 -0.285292 -0.261301 -0.132622 -0.058602 0.091341 -0.156246 0.406502 0.174511 0.018853 -0.092399 0.411272 0.169061 -0.023332 -0.327898 0.174428 0.036746 -0.193492 -0.097360 0.271661 -0.024035 -0.030697 0.00000 4.03282704e-01 -5.65716412e-01 -7.71781258e-01 2.52252987e+02 -2.27357521e+00 2.71804570e+02 1.57463085e+00 -5.56018541e+00 1.13809211e+02 -7.7537 -5.0506 -0.0008 -0.0006 0.0002 8.6228 46.1659 59.2549 82.7174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1600 59.1854 82.7160 102.4899 120.2146 141.2095 166.9258 182.3708 191.8084 195.7176 227.4908 264.5672 294.7816 308.9040 320.3074 347.2019 355.7411 368.9404 385.7351 409.8004 448.6943 464.8609 494.7303 515.6024 530.3336 556.1854 589.7577 610.7665 630.5198 646.4773 685.0504 688.9671 709.7228 726.4613 757.8420 763.8847 780.7881 810.3163 817.5077 838.0110 849.7150 866.8918 886.1672 902.4690 923.5871 943.5977 957.4725 968.7240 986.2048 992.7367 1020.2432 1035.1495 1043.4636 1063.0430 1076.1859 1080.3667 1097.2513 1112.2523 1124.0401 1133.7906 1161.4637 1177.3214 1180.7206 1194.3808 1200.7060 1217.6153 1223.4053 1238.4867 1257.5180 1272.6338 1292.6887 1299.3300 1304.6767 1331.3900 1346.4520 1365.2205 1372.8568 1373.7481 1398.7139 1408.4615 1426.8002 1435.0874 1442.1792 1453.6745 1462.3073 1469.5966 1478.7575 1480.2565 1484.0255 1500.7680 1584.9642 1612.1996 1616.7566 1632.2471 2822.2923 2871.2433 2890.7645 2956.2826 2976.7146 2991.0460 3033.0859 3038.1053 3045.6835 3097.4257 3115.1254 3121.5297 3134.5388 3156.9988 3164.9801 3181.0491 3381.2554 3.8425 4.5239 4.4399 2.8785 5.2007 3.3755 3.9568 2.9464 1.9895 3.3800 3.1273 2.4675 5.0536 5.5159 4.0697 3.6727 5.5372 4.2503 6.2981 3.9158 3.4213 3.5759 3.0613 3.6749 1.6390 2.0444 3.9381 5.9471 6.3704 6.3102 3.3826 8.4071 7.6922 4.6365 2.4714 4.2033 2.0255 3.9629 3.1783 5.0509 5.0120 1.5766 1.4797 4.6936 4.3952 2.5860 1.5346 3.1019 5.8197 1.3301 3.1301 2.4722 2.2384 2.5171 1.5187 1.9735 3.1275 1.4188 2.0093 1.1064 2.2301 1.1657 1.3238 1.9292 1.6305 1.6393 2.2780 1.7953 1.4953 2.0865 1.2901 1.5510 1.3357 1.6078 1.8367 1.4010 3.1642 1.5096 2.0449 4.3376 2.4251 1.4518 2.9103 1.3743 2.4762 1.0811 1.1027 1.1159 1.0709 2.8119 6.6817 8.1531 6.7960 9.8345 1.0786 1.0699 1.0554 1.0840 1.0611 1.0629 1.0963 1.0927 1.0766 1.1003 1.1078 1.0867 1.0903 1.0976 1.0930 1.0953 1.0646 0.0048 0.0093 0.0179 0.0178 0.0443 0.0397 0.0650 0.0577 0.0431 0.0763 0.0954 0.1018 0.2587 0.3101 0.2460 0.2609 0.4129 0.3409 0.5521 0.3875 0.4058 0.4553 0.4415 0.5756 0.2716 0.3726 0.8070 1.3071 1.4922 1.5538 0.9353 2.3512 2.2829 1.4417 0.8363 1.4451 0.7275 1.5331 1.2515 2.0899 2.1321 0.6981 0.6846 2.2523 2.2089 1.3566 0.8289 1.7150 3.3349 0.7723 1.9196 1.5608 1.4360 1.6759 1.0363 1.3572 2.2185 1.0342 1.4958 0.8380 1.7725 0.9520 1.0873 1.6215 1.3849 1.4320 2.0088 1.6224 1.3932 1.9910 1.2702 1.5428 1.3396 1.6792 1.9619 1.5385 3.5137 1.6785 2.3571 5.0698 2.9087 1.7616 3.5664 1.7111 3.1197 1.3757 1.4208 1.4406 1.3896 3.7314 9.8895 12.4856 10.4662 15.4374 5.0619 5.1965 5.1965 5.5819 5.5398 5.6023 5.9423 5.9421 5.8840 6.2196 6.3335 6.2385 6.3117 6.4452 6.4510 6.5304 7.1715 0.9361 1.7668 3.0406 7.3335 2.6833 7.4320 0.3145 1.8619 0.5790 1.4792 1.4069 1.3772 2.9685 0.3565 11.9849 7.3100 1.5201 0.3795 0.7070 0.3900 1.3081 3.2492 4.5376 6.2860 73.5985 30.5334 4.4488 3.6816 7.1352 9.2959 2.0153 0.6761 2.8780 2.1500 20.6132 11.7242 80.0507 9.5684 6.2627 13.4760 35.3850 19.3494 1.2587 30.8882 16.2505 7.0716 8.1817 16.2569 156.3649 0.0933 2.3551 9.7365 0.8779 16.4481 9.9566 15.3162 33.7013 6.7892 4.8875 3.6549 2.1528 8.5813 6.5968 57.2536 16.6499 8.7285 53.1450 10.9275 34.1210 41.0989 25.8713 31.9488 21.5683 23.2805 13.8291 1.8011 18.6325 18.8116 9.7319 58.9537 4.2791 3.0015 67.0393 20.9255 8.4413 6.8945 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