Gaussian 09 GINC-KIMIK2078 CBGUSER 000268374 EM64L-G09RevD.01 1-Mar-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 360.23839999999973 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,9,10,11,12,13,14,15,16,25,26,27,28,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,28.1/rA:48OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6s9;s6s10;s7;s8;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1s3s25;s2s4s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28436.inp" -scrdir="/scratch/" chk=000268374.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 000268374 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 47 28 48 27 28 7 9 10 8 11 12 13 14 11 29 30 12 31 32 33 34 35 36 15 37 16 38 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 27 28 1.3825 0.9946 1.3825 0.9946 1.211 1.211 1.3514 1.5044 1.5025 1.3515 1.5026 1.5044 1.3083 1.3083 1.5383 1.1149 1.1133 1.5383 1.1133 1.1122 1.1133 1.1122 1.1149 1.1133 1.476 1.0973 1.476 1.0973 1.4086 1.4066 1.4086 1.4066 1.3933 1.0887 1.3933 1.0887 1.3932 1.0921 1.3932 1.0921 1.4042 1.0939 1.4042 1.0939 1.4054 1.0941 1.4054 1.0941 1.4742 1.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 28 7 7 9 8 8 11 5 6 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 7 7 15 8 8 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 47 48 9 10 10 11 12 12 13 14 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 37 16 38 38 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 27 27 24 28 28 3 25 25 4 26 26 111.9762 111.9767 111.1959 121.8851 111.7884 121.8804 111.1936 111.7835 123.389 123.3858 108.7858 109.0009 111.4826 109.8503 110.4248 107.2717 108.7938 111.6098 109.5944 110.3942 109.0026 107.4059 108.7913 111.6106 109.5956 110.3954 109.0032 107.4046 108.7822 109.0021 111.4845 109.8512 110.4257 107.2705 118.5688 126.2294 115.2018 118.5709 126.2291 115.2 118.4614 121.8565 119.6802 118.4607 121.857 119.6804 120.169 120.2217 119.6086 120.1689 120.2224 119.608 120.1816 119.6777 120.1404 120.1815 119.6781 120.1401 119.9123 120.5878 119.4999 119.912 120.5878 119.5002 119.9194 120.5524 119.5282 119.9192 120.5521 119.5287 120.1373 121.5023 118.3604 120.1378 121.5021 118.3601 118.7323 111.6969 129.5708 118.7333 111.6966 129.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 48 48 9 10 7 7 7 10 10 10 7 7 7 9 9 9 11 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 6 6 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 23 23 22 22 24 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 28 28 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 3 25 4 26 13 13 11 29 30 11 29 30 12 31 32 12 31 32 14 14 9 33 34 9 33 34 10 35 36 10 35 36 15 37 16 38 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 17 19 17 19 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 27 23 27 24 28 24 28 21 27 21 27 22 28 22 28 1 3 1 3 2 4 2 4 -0.0195 179.9826 0.0187 -179.9828 -157.858 -22.6149 -160.2444 -40.4778 77.7499 59.8355 179.6021 -62.1702 165.1476 -72.7973 46.0544 -59.8417 62.2135 -178.9349 22.6413 157.8676 -165.1515 72.793 -46.0583 59.8535 -62.202 178.9467 160.2453 40.4789 -77.7492 -59.8497 -179.616 62.1559 -171.768 8.2761 171.7672 -8.2794 -58.0048 64.7853 -177.468 -177.242 -54.4519 63.2948 64.641 -172.5689 -54.8222 58.0072 177.2442 -64.6391 -64.7827 54.4543 172.571 177.47 -63.293 54.8237 -159.253 21.2515 20.7077 -158.7878 159.2859 -21.2176 -20.6726 158.8239 -179.6647 0.6478 -0.1579 -179.8454 179.6147 -0.5843 0.1252 179.9262 179.6655 -0.6465 0.1578 179.8457 -179.6154 0.5828 -0.1249 -179.9267 0.1408 -179.8644 179.8302 -0.175 -0.1407 179.8642 -179.8306 0.1743 -0.0759 179.9639 -179.8759 0.1639 0.0754 -179.9646 179.8763 -0.1638 -0.0908 179.918 179.9142 -0.077 0.0907 -179.9173 -179.9142 0.0779 0.0583 -179.9503 -179.9811 0.0104 -0.0579 179.9498 179.9817 -0.0106 -0.0797 179.9227 179.929 -0.0686 0.0594 -179.9424 -179.9484 0.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 14193 LenP2D= 43726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.86D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00459 0.00618 0.00620 0.00811 0.01084 0.01107 0.01108 0.01160 0.01359 0.01693 0.01694 0.01753 0.01766 0.01766 0.01923 0.01924 0.01937 0.01996 0.02002 0.02003 0.02048 0.02052 0.02062 0.02067 0.02089 0.02092 0.02098 0.02099 0.02120 0.02121 0.02122 0.02124 0.02318 0.02581 0.02904 0.03780 0.04089 0.04354 0.04640 0.05304 0.05579 0.05948 0.05969 0.06068 0.07917 0.08769 0.08816 0.08850 0.09071 0.09120 0.09963 0.12590 0.15370 0.15842 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16022 0.16102 0.16405 0.20815 0.21804 0.22000 0.22000 0.22003 0.22644 0.22826 0.22962 0.23312 0.23955 0.24000 0.24735 0.24946 0.25000 0.25000 0.25000 0.25000 0.25000 0.25415 0.26685 0.27529 0.28518 0.30255 0.30322 0.30575 0.31872 0.32088 0.32177 0.32252 0.32257 0.32260 0.32285 0.32369 0.32920 0.33812 0.33984 0.34340 0.34341 0.34369 0.34377 0.34576 0.34584 0.34746 0.34968 0.35036 0.35222 0.35244 0.35978 0.37143 0.41064 0.41181 0.41620 0.41655 0.44481 0.44485 0.44609 0.44738 0.45573 0.45591 0.46758 0.47322 0.48363 0.48646 0.48652 0.49467 0.54715 0.57896 0.64932 0.68743 0.90926 0.99498 RFO step: Lambda=-3.48236489D-07. 1 2 0.00081361 0.00000094 0.00000041 0.00000036 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 R49 R50 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 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 2.66305 1.87917 2.66305 1.87917 2.37548 2.37548 2.59423 2.78783 2.80106 2.59423 2.80106 2.78783 2.50364 2.50364 2.90887 2.08154 2.10185 2.90887 2.10227 2.08516 2.10227 2.08516 2.08154 2.10185 2.77112 2.08596 2.77112 2.08596 2.69403 2.69880 2.69403 2.69880 2.65669 2.07324 2.65669 2.07324 2.64861 2.06711 2.64861 2.06711 2.68245 2.06630 2.68245 2.06630 2.69061 2.06949 2.69061 2.06949 2.79856 2.79856 1.88945 1.88945 1.98140 2.17234 2.00797 2.17234 1.98140 2.00797 2.13429 2.13429 1.94329 1.87402 1.92295 1.93038 1.90207 1.89042 1.91382 1.92691 1.91363 1.93028 1.88704 1.89154 1.91382 1.92691 1.91363 1.93028 1.88704 1.89154 1.94329 1.87402 1.92295 1.93038 1.90207 1.89042 2.09530 2.15931 2.02856 2.09530 2.15931 2.02856 2.07958 2.13362 2.06998 2.07958 2.13362 2.06998 2.11161 2.08373 2.08785 2.11161 2.08373 2.08785 2.10305 2.06812 2.11201 2.10305 2.06812 2.11201 2.09361 2.10949 2.08008 2.09361 2.10949 2.08008 2.10282 2.11395 2.06641 2.10282 2.11395 2.06641 2.08531 2.13147 2.06641 2.08531 2.13147 2.06641 2.11333 1.96792 2.20193 2.11333 1.96792 2.20193 -0.00052 3.14112 0.00054 -3.14113 -2.81240 -0.20847 -2.67583 -0.56041 1.49484 0.95060 3.06602 -1.16192 2.75104 -1.40108 0.68173 -0.93542 1.19564 -3.00473 0.20846 2.81240 -2.75104 1.40108 -0.68173 0.93542 -1.19565 3.00473 2.67583 0.56040 -1.49484 -0.95060 -3.06602 1.16192 -3.07818 0.05744 3.07817 -0.05744 -0.89921 1.22984 -2.98491 -2.98138 -0.85232 1.21612 1.22547 -2.92866 -0.86022 0.89921 2.98138 -1.22547 -1.22984 0.85232 2.92866 2.98491 -1.21611 0.86022 -3.12576 0.01531 0.02138 -3.12074 3.12576 -0.01531 -0.02138 3.12074 3.14039 -0.00169 -0.00069 3.14041 -3.13976 0.00371 0.00131 -3.13841 -3.14039 0.00169 0.00069 -3.14041 3.13976 -0.00371 -0.00131 3.13841 0.00010 3.14090 -3.14100 -0.00021 -0.00010 -3.14090 3.14100 0.00021 -0.00135 -3.14098 3.13832 -0.00131 0.00135 3.14098 -3.13832 0.00131 -0.00011 3.14021 -3.14092 -0.00060 0.00011 -3.14021 3.14092 0.00060 0.00074 -3.13963 3.14042 0.00006 -0.00074 3.13963 -3.14042 -0.00006 0.00144 -3.14010 -3.14141 0.00023 -0.00143 3.14009 3.14143 -0.00025 0.00001 0.00002 0.00001 0.00002 0.00013 0.00013 -0.00006 -0.00001 0.00006 -0.00006 0.00006 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00004 0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 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-0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00005 -0.00001 -0.00012 -0.00012 -0.00009 -0.00009 0.00034 0.00051 0.00014 0.00051 0.00034 0.00014 -0.00026 -0.00026 -0.00005 0.00000 0.00001 0.00021 -0.00016 -0.00001 -0.00005 0.00010 -0.00004 -0.00004 0.00002 0.00001 -0.00005 0.00010 -0.00004 -0.00004 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00021 -0.00016 -0.00001 0.00001 -0.00011 0.00011 0.00001 -0.00011 0.00011 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00005 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00027 0.00023 0.00004 -0.00027 0.00023 0.00004 -0.00003 0.00006 -0.00001 -0.00001 -0.00095 0.00111 0.00196 0.00220 0.00219 0.00000 0.00023 0.00022 -0.00214 -0.00215 -0.00210 0.00000 -0.00001 0.00004 -0.00111 0.00095 0.00214 0.00215 0.00210 0.00000 0.00001 -0.00003 -0.00196 -0.00219 -0.00218 0.00000 -0.00023 -0.00022 -0.00077 0.00033 0.00077 -0.00033 0.00011 0.00018 0.00018 0.00000 0.00007 0.00007 -0.00002 0.00005 0.00005 -0.00011 0.00000 0.00002 -0.00018 -0.00007 -0.00005 -0.00018 -0.00007 -0.00005 0.00099 0.00096 -0.00003 -0.00006 -0.00099 -0.00096 0.00003 0.00007 0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00010 -0.00006 -0.00013 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00010 0.00006 0.00013 -0.00004 0.00005 0.00000 0.00009 0.00004 -0.00005 0.00000 -0.00009 0.00007 -0.00013 0.00015 -0.00006 -0.00007 0.00013 -0.00015 0.00006 0.00006 0.00011 -0.00003 0.00002 -0.00006 -0.00011 0.00003 -0.00002 -0.00007 -0.00012 0.00013 0.00008 0.00007 0.00012 -0.00013 -0.00008 0.00007 0.00017 0.00012 0.00022 -0.00012 -0.00012 -0.00017 -0.00017 0.00007 0.00006 0.00007 0.00006 0.00017 0.00017 -0.00018 -0.00015 0.00017 -0.00018 0.00017 -0.00015 0.00010 0.00010 0.00013 0.00006 0.00000 0.00013 -0.00005 0.00002 -0.00005 0.00002 0.00006 0.00000 -0.00019 -0.00001 -0.00019 -0.00001 0.00001 0.00008 0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00015 -0.00015 -0.00014 -0.00015 0.00024 0.00037 0.00011 0.00037 0.00024 0.00011 -0.00029 -0.00029 0.00000 -0.00001 0.00003 0.00015 -0.00015 -0.00002 -0.00009 0.00006 -0.00006 0.00001 0.00002 0.00005 -0.00009 0.00006 -0.00006 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00015 -0.00015 -0.00002 0.00003 -0.00013 0.00011 0.00003 -0.00013 0.00011 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00005 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 -0.00027 0.00022 0.00005 -0.00027 0.00022 0.00005 0.00011 -0.00012 -0.00015 0.00016 -0.00070 0.00082 0.00148 0.00166 0.00165 0.00004 0.00021 0.00020 -0.00157 -0.00157 -0.00150 0.00001 0.00001 0.00007 -0.00082 0.00070 0.00157 0.00157 0.00150 -0.00001 -0.00001 -0.00007 -0.00148 -0.00166 -0.00165 -0.00004 -0.00021 -0.00020 -0.00148 0.00039 0.00148 -0.00039 0.00008 0.00010 0.00019 0.00000 0.00003 0.00011 0.00001 0.00004 0.00013 -0.00008 0.00000 -0.00001 -0.00011 -0.00003 -0.00004 -0.00019 -0.00011 -0.00013 0.00141 0.00140 -0.00032 -0.00033 -0.00141 -0.00140 0.00032 0.00033 0.00004 0.00000 0.00005 0.00000 -0.00005 -0.00006 -0.00006 -0.00007 -0.00004 0.00000 -0.00005 0.00000 0.00005 0.00006 0.00006 0.00007 -0.00004 0.00003 0.00000 0.00008 0.00004 -0.00003 -0.00001 -0.00008 0.00006 -0.00005 0.00007 -0.00005 -0.00006 0.00005 -0.00007 0.00004 0.00004 0.00007 -0.00003 -0.00001 -0.00004 -0.00006 0.00004 0.00001 -0.00005 -0.00007 0.00006 0.00004 0.00005 0.00007 -0.00006 -0.00004 0.00026 0.00002 0.00028 0.00004 -0.00031 0.00003 -0.00033 0.00001 2.66312 1.87923 2.66312 1.87923 2.37565 2.37565 2.59405 2.78768 2.80123 2.59405 2.80123 2.78768 2.50374 2.50374 2.90899 2.08160 2.10184 2.90899 2.10223 2.08518 2.10223 2.08518 2.08160 2.10184 2.77093 2.08595 2.77093 2.08595 2.69404 2.69889 2.69404 2.69889 2.65668 2.07323 2.65668 2.07323 2.64856 2.06712 2.64856 2.06712 2.68246 2.06627 2.68246 2.06627 2.69065 2.06948 2.69065 2.06948 2.79841 2.79841 1.88931 1.88931 1.98164 2.17271 2.00809 2.17271 1.98164 2.00809 2.13400 2.13400 1.94328 1.87400 1.92298 1.93053 1.90193 1.89040 1.91373 1.92698 1.91357 1.93030 1.88706 1.89159 1.91373 1.92698 1.91357 1.93030 1.88706 1.89159 1.94328 1.87400 1.92298 1.93053 1.90193 1.89040 2.09532 2.15918 2.02868 2.09532 2.15918 2.02868 2.07962 2.13362 2.06995 2.07962 2.13362 2.06995 2.11162 2.08366 2.08790 2.11162 2.08366 2.08790 2.10307 2.06802 2.11209 2.10307 2.06802 2.11209 2.09362 2.10952 2.08005 2.09362 2.10952 2.08005 2.10281 2.11402 2.06635 2.10281 2.11402 2.06635 2.08530 2.13140 2.06648 2.08530 2.13140 2.06648 2.11306 1.96814 2.20198 2.11306 1.96814 2.20198 -0.00041 3.14100 0.00038 -3.14096 -2.81310 -0.20765 -2.67435 -0.55875 1.49649 0.95064 3.06623 -1.16172 2.74947 -1.40264 0.68023 -0.93541 1.19565 -3.00466 0.20765 2.81310 -2.74947 1.40265 -0.68023 0.93541 -1.19565 3.00466 2.67434 0.55875 -1.49649 -0.95064 -3.06623 1.16172 -3.07965 0.05783 3.07965 -0.05783 -0.89914 1.22994 -2.98472 -2.98138 -0.85230 1.21623 1.22549 -2.92862 -0.86009 0.89914 2.98138 -1.22549 -1.22994 0.85230 2.92862 2.98472 -1.21623 0.86009 -3.12435 0.01671 0.02106 -3.12107 3.12435 -0.01671 -0.02106 3.12107 3.14044 -0.00169 -0.00064 3.14042 -3.13981 0.00365 0.00125 -3.13847 -3.14044 0.00169 0.00064 -3.14042 3.13981 -0.00365 -0.00125 3.13847 0.00006 3.14093 -3.14100 -0.00013 -0.00006 -3.14093 3.14100 0.00013 -0.00129 -3.14104 3.13839 -0.00136 0.00129 3.14104 -3.13839 0.00136 -0.00007 3.14027 -3.14095 -0.00061 0.00007 -3.14027 3.14095 0.00061 0.00069 -3.13970 3.14048 0.00010 -0.00069 3.13970 -3.14048 -0.00010 0.00170 -3.14008 -3.14113 0.00027 -0.00174 3.14012 3.14109 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000029 0.003455 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.461626e-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 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 47 28 48 27 28 7 9 10 8 11 12 13 14 11 29 30 12 31 32 33 34 35 36 15 37 16 38 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 27 28 1.4092 0.9944 1.4092 0.9944 1.2571 1.2571 1.3728 1.4753 1.4823 1.3728 1.4823 1.4753 1.3249 1.3249 1.5393 1.1015 1.1122 1.5393 1.1125 1.1034 1.1125 1.1034 1.1015 1.1122 1.4664 1.1038 1.4664 1.1038 1.4256 1.4281 1.4256 1.4281 1.4059 1.0971 1.4059 1.0971 1.4016 1.0939 1.4016 1.0939 1.4195 1.0934 1.4195 1.0934 1.4238 1.0951 1.4238 1.0951 1.4809 1.4809 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 27 28 7 7 9 8 8 11 5 6 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 7 7 15 8 8 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 47 48 9 10 10 11 12 12 13 14 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 37 16 38 38 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 27 27 24 28 28 3 25 25 4 26 26 108.2578 108.2578 113.5259 124.466 115.0484 124.4661 113.5259 115.0484 122.2858 122.2859 111.3422 107.3732 110.1768 110.6025 108.9808 108.3131 109.654 110.404 109.643 110.5971 108.1194 108.3774 109.6541 110.404 109.643 110.5971 108.1193 108.3774 111.3423 107.3732 110.1768 110.6025 108.9808 108.3131 120.0516 123.7194 116.2281 120.0516 123.7194 116.2281 119.1513 122.2476 118.601 119.1513 122.2476 118.601 120.9861 119.3888 119.6251 120.9861 119.3888 119.6251 120.496 118.4946 121.0093 120.496 118.4946 121.0092 119.955 120.8649 119.1801 119.955 120.8649 119.1801 120.4825 121.1207 118.3968 120.4825 121.1206 118.3968 119.4792 122.124 118.3968 119.4792 122.124 118.3968 121.0849 112.7537 126.1615 121.0849 112.7537 126.1615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 47 47 48 48 9 10 7 7 7 10 10 10 7 7 7 9 9 9 11 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 6 6 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 23 23 22 22 24 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 27 27 28 28 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 3 25 4 26 13 13 11 29 30 11 29 30 12 31 32 12 31 32 14 14 9 33 34 9 33 34 10 35 36 10 35 36 15 37 16 38 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 17 19 17 19 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 27 23 27 24 28 24 28 21 27 21 27 22 28 22 28 1 3 1 3 2 4 2 -0.03 179.9727 0.0308 -179.9735 -161.1385 -11.9443 -153.3137 -32.1091 85.648 54.4654 175.6701 -66.5729 157.6231 -80.2758 39.0604 -53.5957 68.5054 -172.1583 11.944 161.1385 -157.6229 80.276 -39.0603 53.5956 -68.5055 172.1583 153.3135 32.1088 -85.6482 -54.4654 -175.6701 66.5729 -176.3665 3.2909 176.3663 -3.2908 -51.5211 70.4646 -171.0226 -170.8202 -48.8345 69.6783 70.2144 -167.7998 -49.2871 51.5212 170.8203 -70.2144 -70.4645 48.8345 167.7999 171.0227 -69.6782 49.2871 -179.0927 0.8771 1.225 -178.8052 179.0928 -0.8771 -1.2251 178.805 179.9313 -0.0967 -0.0397 179.9324 -179.8948 0.2125 0.0753 -179.8174 -179.9313 0.0967 0.0396 -179.9324 179.8947 -0.2125 -0.0753 179.8175 0.0058 179.9601 -179.9661 -0.0119 -0.0058 -179.9601 179.9661 0.0119 -0.0773 -179.9651 179.8127 -0.0751 0.0773 179.9652 -179.8127 0.0752 -0.0063 179.9206 -179.9613 -0.0344 0.0063 -179.9207 179.9613 0.0343 0.0422 -179.8875 179.933 0.0033 -0.0421 179.8876 -179.933 -0.0033 0.0828 -179.9144 -179.9895 0.0133 -0.0818 179.9137 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 360.23839999999973 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,9,10,11,12,13,14,15,16,25,26,27,28,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,28.1/rA:48OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6s9;s6s10;s7;s8;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1s3s25;s2s4s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.077485 0.000000 2.233227 19.836022 0.000000 19.836146 2.233231 19.844638 0.000000 8.633004 11.450705 8.501457 11.345696 0.000000 11.450639 8.633067 11.345607 8.501544 2.861638 0.000000 7.319196 12.778197 7.166478 12.682567 1.351416 4.191486 0.000000 12.778206 7.319238 12.682518 7.166506 4.191534 1.351470 5.531848 0.000000 9.540124 10.715328 9.193492 10.801219 1.504361 2.472504 2.357867 3.744743 0.000000 9.276614 10.944487 9.458764 10.569801 1.502545 2.473827 2.495822 3.654401 2.489730 0.000000 10.944409 9.276540 10.569712 9.458761 2.473875 1.502560 3.654402 2.495824 1.538331 2.926812 0.000000 10.715430 9.540268 10.801167 9.193573 2.472531 1.504371 3.744732 2.357887 2.926423 1.538331 2.489678 0.000000 6.407487 13.701858 6.578043 13.449103 2.341821 5.084587 1.308337 6.389990 3.583151 2.908044 4.803064 4.322735 0.000000 13.701761 6.407487 13.448996 6.578045 5.084606 2.341822 6.389947 1.308325 4.322657 4.803021 2.908024 3.583170 7.381431 0.000000 4.975875 15.108801 5.117836 14.906231 3.668041 6.490097 2.395229 7.813160 4.721253 4.381885 6.046825 5.785635 1.475961 8.749046 0.000000 15.108766 4.975867 14.906152 5.117827 6.490149 3.668090 7.813152 2.395253 5.785596 6.046840 4.381869 4.721319 8.749091 1.475971 10.147109 0.000000 4.113664 16.129468 4.846808 15.777943 4.809735 7.515860 3.633763 8.810468 5.930294 5.220508 7.249646 6.681436 2.478760 9.829835 1.408609 11.181485 0.000000 16.129392 4.113660 15.777805 4.846806 7.515932 4.809789 8.810444 3.633849 6.681244 7.249713 5.220426 5.930512 9.829923 2.478760 11.181498 1.408608 12.290485 0.000000 4.787087 15.545312 4.319421 15.532821 4.192105 7.038542 2.877018 8.369245 4.973786 5.243919 6.309132 6.524103 2.519615 9.160509 1.406597 10.607741 2.434102 11.516240 0.000000 15.545354 4.787081 15.532807 4.319413 7.038581 4.192162 8.369263 2.876969 6.524229 6.309119 5.243957 4.973691 9.160530 2.519627 10.607748 1.406593 11.516259 2.434101 11.226829 0.000000 2.720417 17.456819 3.662832 17.148715 6.060573 8.828967 4.802759 10.140104 7.089515 6.585537 8.455850 8.037931 3.764160 11.120276 2.428563 12.496856 1.393257 13.571076 2.805338 12.873965 0.000000 17.456785 2.720410 17.148595 3.662831 8.829051 6.060643 10.140100 4.802841 8.037778 8.455941 6.585466 7.089732 11.120384 3.764164 12.496894 2.428564 13.571122 1.393260 12.873951 2.805340 14.871979 0.000000 3.659849 16.918348 2.928943 16.923351 5.582756 8.426149 4.258675 9.758979 6.310914 6.603960 7.664465 7.907417 3.790907 10.533032 2.426956 11.986032 2.804591 12.873811 1.393241 12.615595 2.434854 14.238404 0.000000 16.918426 3.659840 16.923346 2.928932 8.426208 5.582829 9.759012 4.258661 7.907529 7.664491 6.603986 6.310879 10.533084 3.790920 11.986066 2.426954 12.873877 2.804592 12.615599 1.393245 14.238460 2.434855 14.005254 0.000000 2.364612 17.829826 2.431897 17.689934 6.385564 9.233627 5.054621 10.568494 7.254380 7.182164 8.639514 8.578888 4.276894 11.440799 2.801388 12.867617 2.421589 13.842142 2.422721 13.382575 1.404182 15.184119 1.405404 14.766205 0.000000 17.829856 2.364609 17.689869 2.431898 9.233697 6.385634 10.568507 5.054655 8.578864 8.639578 7.182133 7.254481 11.440882 4.276897 12.867656 2.801381 13.842209 2.421585 13.382564 2.422718 15.184158 1.404179 14.766171 1.405401 15.616779 0.000000 1.382483 19.262350 1.210973 19.152997 7.832915 10.683462 6.495320 12.021184 8.643443 8.655840 10.037773 10.048380 5.750904 12.867263 4.275193 14.303906 3.782442 15.251803 3.757308 14.842557 2.511624 16.603503 2.473192 16.228224 1.474184 17.063593 0.000000 19.262421 1.382477 19.152952 1.210971 10.683550 7.833002 12.021216 6.495365 10.048375 10.037863 8.655818 8.643562 12.867371 5.750917 14.303972 4.275195 15.251914 3.782447 14.842558 3.757313 16.603585 2.511628 16.228205 2.473193 17.063623 1.474193 18.514754 0.000000 9.266458 11.316057 8.674290 11.577214 2.144346 3.444905 2.495746 4.630670 1.114891 3.446764 2.184994 3.925558 3.802063 5.015771 4.665225 6.487538 5.979994 7.220514 4.595370 7.367223 6.993025 8.605419 5.852738 8.728757 6.941129 9.280752 8.253996 10.753558 0.000000 9.654486 10.799421 9.416651 10.794452 2.174692 2.766397 2.805393 3.964640 1.113316 2.787501 2.191183 3.366121 3.894004 4.512902 4.984845 5.909318 6.064096 6.858378 5.334698 6.546202 7.215672 8.173401 6.614377 7.912928 7.455991 8.639255 8.827545 10.087574 1.794297 0.000000 9.380672 11.038701 9.690484 10.549805 2.174649 2.768067 2.929745 3.874830 2.789278 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12.788181 4.482210 4.395796 2.948211 2.036686 5.372462 6.076217 4.568620 4.231740 0.000000 13.749147 6.845821 13.234513 7.280056 5.074379 2.682554 6.314740 2.144162 4.055590 5.122891 2.649193 4.086114 7.437151 1.103842 8.729633 2.190795 9.930520 2.661036 9.002336 3.494149 11.183939 4.064989 10.362470 4.647140 11.388807 4.886500 12.788190 6.348878 4.568628 4.231747 5.372464 6.076220 2.948217 2.036693 4.482210 4.395799 7.603404 0.000000 4.827424 16.124045 5.847443 15.535230 4.956319 7.467600 4.017846 8.701436 6.279676 5.031269 7.438635 6.410501 2.697940 9.830338 2.184287 11.118437 1.097109 12.323855 3.448676 11.346468 2.169090 13.575137 3.919324 12.688582 3.439102 13.752815 4.704179 15.136092 6.455771 6.522614 5.191032 4.303603 7.615331 8.362552 6.831567 6.486211 2.393518 9.973346 0.000000 16.124054 4.827424 15.535245 5.847443 7.467605 4.956321 8.701443 4.017846 6.410508 7.438637 5.031275 6.279677 9.830341 2.697940 11.118444 2.184287 12.323859 1.097109 11.346480 3.448676 13.575143 2.169090 12.688595 3.919324 13.752826 3.439102 15.136103 4.704179 6.831575 6.486217 7.615331 8.362555 5.191040 4.303611 6.455769 6.522617 9.973345 2.393517 12.352383 0.000000 5.842932 15.057295 4.987645 15.107366 3.848977 6.564177 2.566832 7.927318 4.321978 5.091714 5.682809 6.278716 2.746649 8.599028 2.174105 10.061661 3.439080 10.900770 1.093869 10.817216 3.927203 12.293877 2.177306 12.214483 3.450697 12.908645 4.671351 14.386875 3.731356 4.692857 5.452396 5.161476 5.725763 6.275775 7.210907 6.337620 3.833542 8.250664 4.344343 10.548982 0.000000 15.057285 5.842932 15.107362 4.987645 6.564175 3.848976 7.927315 2.566832 6.278714 5.682804 5.091715 4.321976 8.599020 2.746649 10.061653 2.174105 10.900759 3.439080 10.817213 1.093869 12.293867 3.927203 12.214479 2.177306 12.908638 3.450697 14.386868 4.671351 7.210906 6.337616 5.725754 6.275771 5.452401 5.161478 3.731351 4.692860 8.250651 3.833542 10.548968 4.344343 10.379163 0.000000 2.414774 18.477899 4.012832 17.983552 7.033531 9.738305 5.845457 11.030128 8.205376 7.386624 9.489982 8.784969 4.671965 12.085620 3.458754 13.431411 2.179284 14.570753 3.926829 13.754662 1.093438 15.867222 3.442985 15.115623 2.173491 16.131284 2.756419 17.538750 8.124349 8.434045 7.541105 6.738978 9.594104 10.344780 9.290707 8.800984 4.753479 12.106860 2.509180 14.500360 5.020600 12.997023 0.000000 18.477905 2.414774 17.983565 4.012832 9.738309 7.033533 11.030133 5.845457 8.784974 9.489982 7.386630 8.205376 12.085621 4.671965 13.431415 3.458754 14.570753 2.179284 13.754672 3.926828 15.867225 1.093438 15.115634 3.442985 16.131291 2.173491 17.538759 2.756418 9.290715 8.800987 9.594101 10.344780 7.541114 6.738985 8.124346 8.434049 12.106856 4.753478 14.500356 2.509180 12.997036 5.020600 16.749071 0.000000 4.056290 17.576641 2.573266 17.635679 6.319148 9.083017 4.976493 10.449655 6.843807 7.442787 8.206982 8.705966 4.710265 11.127918 3.456788 12.591432 3.917068 13.410461 2.179531 13.341219 3.438353 14.807765 1.095129 14.739902 2.170169 15.438931 2.670574 16.917491 6.205184 7.132686 7.737259 7.329178 8.196194 8.765793 9.588830 8.708783 5.626186 10.753852 5.014164 13.020843 2.531126 12.878284 4.332780 15.488261 0.000000 17.576630 4.056291 17.635675 2.573266 9.083015 6.319147 10.449652 4.976493 8.705965 8.206977 7.442790 6.843805 11.127910 4.710265 12.591424 3.456788 13.410448 3.917068 13.341217 2.179531 14.807753 3.438353 14.739899 1.095129 15.438924 2.170169 16.917484 2.670574 9.588831 8.708779 8.196183 8.765788 7.737266 7.329181 6.205179 7.132690 10.753839 5.626186 13.020826 5.014164 12.878285 2.531126 15.488246 4.332780 15.387871 0.000000 0.994413 21.280192 2.373476 20.986878 9.696732 12.523976 8.363721 13.872732 10.633702 10.352491 12.000805 11.747326 7.450288 14.797098 6.011281 16.211161 5.177514 17.228493 5.686507 16.698677 3.772203 18.582420 4.446369 18.086942 3.255245 18.997822 1.962865 20.443196 10.271338 10.854884 10.529235 9.839023 12.025878 12.735515 12.385206 11.718931 7.831728 14.642648 5.818913 17.007886 6.615067 16.029390 3.380366 19.382364 4.590421 18.551502 0.000000 21.280191 0.994413 20.986885 2.373476 12.523976 9.696732 13.872733 8.363721 11.747328 12.000801 10.352496 10.633702 14.797095 7.450288 16.211160 6.011281 17.228487 5.177514 16.698682 5.686507 18.582416 3.772203 18.086948 4.446369 18.997824 3.255245 20.443199 1.962865 12.385211 11.718926 12.025867 12.735513 10.529247 9.839028 10.271334 10.854893 14.642639 7.831728 17.007875 5.818913 16.029399 6.615067 19.382357 3.380366 18.551512 4.590422 22.218779 0.000000 1.2124592 0.0316181 0.0308707 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= 267 268 269 271 271 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 14083 LenP2D= 43407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.92D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 264 266 266 266 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1291.85917765082 -1291.81782195724 0.041355693578 -1292.16468483389 -0.346862876654 -1292.15732225638 0.007362577515 -1292.30784073018 -0.150518473802 -1292.32639516197 -0.018554431791 -1292.32712654706 -0.000731385092 -1292.32743318759 -0.000306640528 -1292.32749039106 -0.000057203466 -1292.32748034805 0.000010043009 -1292.32748524219 -0.000004894147 -1292.32748370494 0.000001537259 -1292.32748566661 -0.000001961673 -1292.32748572612 -0.000000059511 -1292.32748573131 -0.000000005193 -1292.32748573161 -0.000000000300 -1292.32748573168 -0.000000000072 -1292.32748573168 0.000000000007 -1292.32748573 18 1.287212896166e+03 -7.396318272989e+03 2.626442722264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. -4.06896364e-04 -1.12815957e-04 1.98415336e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009506343 0.026971039 0.013984231 -0.009507770 -0.026981689 -0.013968724 0.020362173 -0.062884318 -0.030324596 -0.020368054 0.062900654 0.030289190 -0.025605850 -0.004744259 0.019608577 0.025572277 0.004747590 -0.019631289 0.013379759 -0.008772501 -0.008891107 -0.013348653 0.008775970 0.008896817 0.001029933 -0.001880712 -0.011202526 0.002615649 0.004898024 -0.009618368 -0.002608797 -0.004892749 0.009629218 -0.001026977 0.001873406 0.011207167 0.016099418 0.000714050 0.001988688 -0.016115805 -0.000727996 -0.001995218 -0.019010080 0.007351966 0.003720157 0.019021634 -0.007354236 -0.003718506 0.002082517 0.004687690 0.000138113 -0.002084361 -0.004686780 -0.000136456 -0.002403158 -0.011542012 -0.004282947 0.002397396 0.011551021 0.004277796 0.006399207 0.010753945 0.005585453 -0.006395484 -0.010758788 -0.005576075 -0.000421044 -0.009524829 -0.004034998 0.000428597 0.009527089 0.004029161 0.008408199 -0.004506324 -0.001631918 -0.008417235 0.004506824 0.001629701 -0.015795376 0.041256333 0.019540847 0.015806586 -0.041266048 -0.019518357 -0.000781622 0.009101202 0.000600800 -0.000055040 0.003120135 -0.001640428 0.000630756 -0.002927131 -0.000824743 -0.002752287 -0.004846986 -0.000284187 -0.000630664 0.002930716 0.000819684 0.002754453 0.004845472 0.000288024 0.000781343 -0.009099148 -0.000594977 0.000054953 -0.003122480 0.001636729 -0.004347569 0.003512476 0.000760281 0.004345432 -0.003505060 -0.000754909 -0.002661699 0.004179415 0.001876306 0.002662936 -0.004180877 -0.001872812 -0.002440223 0.000654614 0.000011382 0.002439727 -0.000656070 -0.000012473 0.000266343 -0.001158694 -0.000448127 -0.000266952 0.001158907 0.000447150 0.001607251 -0.000017564 -0.000240982 -0.001607905 0.000017428 0.000241006 -0.003854446 -0.003516783 -0.001928789 0.003854170 0.003518068 0.001927037 0.062900654 0.012796780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1292.34889750549 -1292.34893073077 -0.000033225280 -1292.34892770180 0.000003028974 -1292.34928850504 -0.000360803244 -1292.34929155608 -0.000003051040 -1292.34928983851 0.000001717574 -1292.34929187594 -0.000002037433 -1292.34929202059 -0.000000144650 -1292.34929202438 -0.000000003791 -1292.34929202451 -0.000000000128 -1292.34929202456 -0.000000000050 -1292.34929202 11 1.286262650739e+03 -7.358131783315e+03 2.607793086040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S 1.13236 0.85939 0.95231 0.89332 1.01436 1.16780 1.26236 0.24063 0.40985 0.51284 1.13236 0.85939 0.95231 0.89332 1.01436 1.16780 1.26236 0.24063 0.40985 0.51284 1.13254 0.85916 0.97519 0.85737 1.25995 1.08355 1.03040 0.40867 0.27982 0.37078 1.13254 0.85916 0.97519 0.85737 1.25995 1.08356 1.03040 0.40867 0.27982 0.37078 1.15927 0.83104 0.82882 0.71314 0.88449 0.95454 1.19335 0.07433 0.09282 0.37735 1.15927 0.83104 0.82882 0.71314 0.88449 0.95454 1.19335 0.07433 0.09282 0.37735 1.15986 0.83016 0.89528 0.77308 0.85223 1.14825 0.87635 -0.06367 0.25868 0.27987 1.15986 0.83016 0.89528 0.77308 0.85223 1.14825 0.87635 -0.06367 0.25868 0.27987 1.17431 0.81419 0.73519 0.62445 0.86629 0.82608 0.94980 0.06721 0.10153 0.20008 1.17428 0.81423 0.73266 0.63390 0.88277 0.84721 0.91958 0.05639 0.10522 0.19115 1.17428 0.81423 0.73266 0.63390 0.88277 0.84721 0.91958 0.05639 0.10522 0.19115 1.17431 0.81419 0.73519 0.62445 0.86629 0.82608 0.94980 0.06721 0.10153 0.20008 1.17430 0.81414 0.75673 0.52322 0.89542 0.89595 0.82918 0.02656 0.21418 0.24976 1.17430 0.81414 0.75673 0.52322 0.89542 0.89595 0.82918 0.02656 0.21418 0.24976 1.17441 0.81390 0.76138 0.43121 0.90844 0.91120 0.76822 -0.12834 -0.25499 0.15790 1.17441 0.81390 0.76138 0.43121 0.90844 0.91120 0.76822 -0.12834 -0.25499 0.15790 1.17437 0.81403 0.74923 0.56030 0.92141 0.91281 0.78177 0.07466 0.15135 0.24977 1.17437 0.81403 0.74923 0.56030 0.92141 0.91281 0.78177 0.07466 0.15135 0.24977 1.17436 0.81402 0.75097 0.56362 0.93559 0.91006 0.77095 0.09952 0.13332 0.21937 1.17436 0.81402 0.75097 0.56362 0.93559 0.91005 0.77095 0.09952 0.13332 0.21937 1.17440 0.81400 0.75411 0.56703 0.93898 0.91538 0.75097 0.07548 0.13090 0.21111 1.17440 0.81400 0.75411 0.56703 0.93898 0.91538 0.75097 0.07548 0.13090 0.21111 1.17441 0.81398 0.75397 0.56935 0.92559 0.92717 0.75078 0.05122 0.16669 0.21902 1.17441 0.81398 0.75397 0.56935 0.92559 0.92717 0.75078 0.05121 0.16669 0.21902 1.17433 0.81401 0.75465 0.43261 0.88184 0.91692 0.81880 -0.06968 -0.17886 0.19703 1.17433 0.81401 0.75465 0.43261 0.88184 0.91692 0.81880 -0.06968 -0.17886 0.19703 1.17464 0.81386 0.80633 0.23872 0.90516 0.79889 0.73514 0.13983 0.10693 0.17425 1.17464 0.81386 0.80633 0.23872 0.90516 0.79889 0.73514 0.13983 0.10693 0.17425 0.50917 0.24357 0.51091 0.26639 0.50850 0.25431 0.51342 0.26770 0.50850 0.25431 0.51342 0.26770 0.50917 0.24357 0.51091 0.26639 0.51508 0.28224 0.51508 0.28224 0.51536 0.26144 0.51536 0.26144 0.51240 0.22028 0.51240 0.22028 0.51191 0.21499 0.51191 0.21499 0.51068 0.22076 0.51068 0.22076 0.47319 0.14510 0.47319 0.14510 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 47 48 O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445198 -0.445198 -0.257434 -0.257434 -0.109140 -0.109140 -0.010097 -0.010097 -0.359130 -0.357381 -0.357381 -0.359130 -0.379442 -0.379442 0.456669 0.456669 -0.389709 -0.389709 -0.371792 -0.371792 -0.332367 -0.332367 -0.352171 -0.352171 0.258350 0.258350 0.106248 0.106248 0.247259 0.222694 0.237185 0.218886 0.237185 0.218886 0.247259 0.222694 0.202678 0.202679 0.223201 0.223201 0.267320 0.267320 0.273098 0.273098 0.268563 0.268563 0.381709 0.381709 0.00000 -2.33491390e-07 -1.73187029e-06 -7.83610549e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -223.4951 -155.3429 -167.3649 38.7606 13.7884 2.5592 -41.4275 26.7247 14.7027 38.7606 13.7884 2.5592 0.0167 0.2182 1.5968 -0.0320 0.1026 0.7109 -0.0829 0.0619 0.4914 -0.1292 -38885.0442 -1102.8135 -309.2711 3719.9763 1378.1226 53.5147 -107.7155 209.6472 -144.6312 -7342.7184 -6916.1740 -247.7336 -227.7642 137.4255 -24.0466 0 -1292.349292 7.946E-9 4.638E-5 -30.8003054,19.8691915,10.9311139,28.8175881,10.2513705,1.9027148 C01 [X(C20H20N4O4)] -0.0000002 -0.0000017 -0.0000078 @ 0.000022998 -0.000003293 0.000013324 -0.000023002 0.000003573 -0.000014219 0.000088895 -0.000096719 -0.000021211 -0.000088937 0.000097132 0.000020046 0.000069519 -0.000019229 0.000015763 -0.000069652 0.000019013 -0.000015679 -0.000032177 -0.000117743 -0.000038919 0.000031996 0.000117898 0.000038844 0.000033551 0.000037885 0.000018409 -0.000004470 0.000017500 0.000089062 0.000004371 -0.000017600 -0.000089242 -0.000033479 -0.000037608 -0.000018373 0.000033324 0.000095309 -0.000076095 -0.000032956 -0.000095377 0.000076409 -0.000061999 0.000017851 0.000053127 0.000062004 -0.000017742 -0.000053271 0.000003600 0.000003626 0.000017218 -0.000003637 -0.000003656 -0.000017118 0.000053217 -0.000025480 -0.000009619 -0.000053236 0.000025452 0.000009689 0.000008997 0.000016763 -0.000001159 -0.000008988 -0.000016709 0.000001047 -0.000049810 -0.000002093 -0.000008494 0.000049845 0.000002164 0.000008310 0.000071570 -0.000045316 -0.000005866 -0.000071624 0.000045572 0.000004951 -0.000188940 0.000156166 0.000017650 0.000189042 -0.000157201 -0.000014504 0.000025303 -0.000023845 -0.000002286 -0.000008929 -0.000011095 -0.000007986 -0.000000849 0.000012679 -0.000019397 0.000035719 0.000016932 -0.000008698 0.000000859 -0.000012679 0.000019418 -0.000035857 -0.000016933 0.000008701 -0.000025299 0.000023824 0.000002266 0.000008911 0.000011087 0.000008008 -0.000021474 -0.000008002 0.000018903 0.000021598 0.000007898 -0.000019003 -0.000005799 -0.000010741 -0.000002613 0.000005803 0.000010735 0.000002623 -0.000013930 0.000006026 0.000001709 0.000013938 -0.000006031 -0.000001686 -0.000004068 -0.000013444 -0.000000165 0.000004072 0.000013439 0.000000150 0.000009052 0.000007494 0.000005275 -0.000009063 -0.000007501 -0.000005259 0.000019192 -0.000012526 -0.000003467 -0.000019200 0.000012544 0.000003426 360.23839999999973 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,9,10,11,12,13,14,15,16,25,26,27,28,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,28.1/rA:48OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6s9;s6s10;s7;s8;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1s3s25;s2s4s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000268374 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,9,10,11,12,13,14,15,16,25,26,27,28,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,28.1/rA:48OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6s9;s6s10;s7;s8;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1s3s25;s2s4s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1267.inp" -scrdir="/scratch/" chk=000268374-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 000268374 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000471 0.000093 0.065787 0.024970 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.728609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.7268355283 320 752 320 100 100 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 48 48 48 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 0 0 360.23839999999973 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0.000000 9.382729 11.104907 9.504455 10.642701 1.482257 2.489728 2.526818 3.679533 2.495014 0.000000 11.104910 9.382734 10.642706 9.504459 2.489728 1.482257 3.679534 2.526819 1.539305 2.951719 0.000000 10.780895 9.747247 10.846765 9.264526 2.470094 1.475254 3.758709 2.382811 2.911437 1.539305 2.495013 0.000000 6.493741 13.872757 6.598430 13.539939 2.362811 5.106898 1.324869 6.437076 3.616186 2.931222 4.836118 4.334191 0.000000 13.872759 6.493742 13.539945 6.598430 5.106900 2.362811 6.437078 1.324868 4.334193 4.836117 2.931225 3.616184 7.432871 0.000000 5.069859 15.277271 5.151388 14.993625 3.700852 6.514856 2.418984 7.862323 4.779218 4.397078 6.092798 5.787699 1.466413 8.807587 0.000000 15.277271 5.069859 14.993630 5.151388 6.514857 3.700852 7.862324 2.418983 5.787700 6.092796 4.397081 4.779217 8.807585 1.466413 10.207855 0.000000 4.188359 16.317057 4.887451 15.879188 4.856291 7.566132 3.700980 8.869082 6.057957 5.248824 7.320969 6.658063 2.493882 9.909327 1.425619 11.263133 0.000000 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9.859470 6.376700 6.656800 7.753325 7.977884 3.811768 10.637902 2.456753 12.088642 2.822216 12.996012 1.401582 12.745643 2.455888 14.378390 0.000000 17.124520 3.717490 17.054352 2.909520 8.487677 5.662997 9.859468 4.292903 7.977884 7.753320 6.656803 6.376698 10.637896 3.811768 12.088637 2.456753 12.996004 2.822215 12.745643 1.401582 14.378382 2.455887 14.147133 0.000000 2.406956 18.052195 2.443416 17.831208 6.476226 9.315300 5.127043 10.675097 7.382586 7.244822 8.749039 8.626266 4.314599 11.562217 2.848602 12.987011 2.446280 13.981525 2.452814 13.527958 1.419492 15.341467 1.423811 14.923814 0.000000 18.052193 2.406955 17.831213 2.443415 9.315301 6.476226 10.675098 5.127043 8.626268 8.749037 7.244826 7.382585 11.562215 4.314600 12.987010 2.848603 13.981520 2.446280 13.527961 2.452814 15.341463 1.419492 14.923818 1.423811 15.790935 0.000000 1.409225 19.492371 1.257051 19.302987 7.931652 10.773507 6.572688 12.137021 8.781642 8.725372 10.156981 10.102527 5.795183 12.999220 4.328934 14.432622 3.817605 15.399886 3.789930 14.997387 2.538464 16.768871 2.495189 16.394655 1.480934 17.245977 0.000000 19.492368 1.409224 19.302992 1.257051 10.773508 7.931653 12.137022 6.572688 10.102528 10.156978 8.725376 8.781641 12.999217 5.795184 14.432620 4.328935 15.399879 3.817605 14.997390 3.789931 16.768866 2.538464 16.394659 2.495190 17.245976 1.480934 18.705083 0.000000 9.434781 11.403507 8.713226 11.635375 2.088088 3.425792 2.445479 4.652285 1.101502 3.411295 2.185415 3.883500 3.769217 5.047124 4.671802 6.506236 6.052252 7.226160 4.586904 7.440575 7.093991 8.627323 5.886260 8.802234 7.032394 9.342322 8.359960 10.821639 0.000000 9.974004 10.763005 9.511242 10.821576 2.131991 2.796236 2.875380 3.952778 1.112248 2.821499 2.172620 3.365404 3.979894 4.484311 5.100463 5.866023 6.325301 6.716086 5.339949 6.644914 7.488464 8.058933 6.670104 7.994070 7.646204 8.633491 9.027460 10.088102 1.794522 0.000000 9.560607 11.146406 9.741535 10.630017 2.141139 2.846837 2.996026 3.903935 2.841788 1.112475 3.430476 2.193608 3.293297 5.042559 4.690758 6.224655 5.459185 7.459029 5.610333 6.443499 6.824351 8.647328 6.939870 7.781916 7.477659 8.798338 8.943378 10.178671 3.820696 2.717955 0.000000 8.854798 11.863957 9.197595 11.261099 2.124673 3.418763 2.729778 4.503157 3.428913 1.103420 3.911707 2.154868 2.653272 5.722463 4.058354 6.913216 4.678163 8.189497 5.154345 7.066861 6.078432 9.376245 6.446421 8.406959 6.850750 9.481912 8.322714 10.855187 4.201701 3.831947 1.796984 0.000000 11.146414 9.560618 10.630028 9.741544 2.846836 2.141139 3.903937 2.996030 2.193608 3.430476 1.112475 2.841788 5.042561 3.293301 6.224659 4.690765 7.459032 5.459192 6.443507 5.610340 8.647332 6.824359 7.781925 6.939878 8.798345 7.477668 10.178678 8.943387 2.471513 3.096283 4.159193 4.193204 0.000000 11.863959 8.854803 11.261104 9.197598 3.418762 2.124671 4.503158 2.729778 2.154868 3.911706 1.103420 3.428911 5.722463 2.653276 6.913217 4.058358 8.189497 4.678168 7.066864 5.154347 9.376246 6.078437 8.406963 6.446424 9.481914 6.850754 10.855190 8.322718 2.562230 2.409078 4.193202 4.932070 1.796984 0.000000 11.403502 9.434777 11.635373 8.713220 3.425792 2.088088 4.652284 2.445477 3.883501 2.185415 3.411295 1.101503 5.047121 3.769215 6.506233 4.671798 7.226155 6.052248 7.440574 4.586899 8.627318 7.093987 8.802233 5.886255 9.342318 7.032390 10.821635 8.359955 4.910530 4.142602 2.471514 2.562230 3.820696 4.201700 0.000000 10.763007 9.974012 10.821580 9.511248 2.796234 2.131992 3.952777 2.875383 3.365404 2.172619 2.821499 1.112249 4.484308 3.979896 5.866022 5.100466 6.716083 6.325304 6.644916 5.339953 8.058930 7.488468 7.994073 6.670109 8.633490 7.646209 10.088102 9.027465 4.142602 4.080394 3.096284 2.409077 2.717956 3.831947 1.794522 0.000000 6.845822 13.749139 7.280056 13.234501 2.682552 5.074374 2.144162 6.314734 4.086113 2.649188 5.122887 4.055585 1.103843 7.437147 2.190795 8.729627 2.661036 9.930516 3.494149 9.002326 4.064989 11.183933 4.647140 10.362459 4.886500 11.388798 6.348878 12.788181 4.482210 4.395795 2.948211 2.036686 5.372462 6.076217 4.568621 4.231741 0.000000 13.749146 6.845822 13.234513 7.280056 5.074379 2.682553 6.314740 2.144162 4.055590 5.122890 2.649193 4.086113 7.437151 1.103843 8.729633 2.190795 9.930520 2.661037 9.002336 3.494149 11.183939 4.064989 10.362469 4.647140 11.388806 4.886501 12.788190 6.348879 4.568627 4.231747 5.372464 6.076220 2.948216 2.036692 4.482209 4.395798 7.603404 0.000000 4.827424 16.124045 5.847444 15.535230 4.956319 7.467599 4.017846 8.701436 6.279676 5.031269 7.438635 6.410501 2.697940 9.830337 2.184287 11.118437 1.097110 12.323855 3.448676 11.346468 2.169090 13.575136 3.919324 12.688581 3.439103 13.752815 4.704179 15.136091 6.455771 6.522613 5.191032 4.303603 7.615331 8.362552 6.831567 6.486211 2.393517 9.973346 0.000000 16.124054 4.827424 15.535245 5.847443 7.467604 4.956320 8.701442 4.017846 6.410507 7.438636 5.031275 6.279677 9.830342 2.697941 11.118444 2.184287 12.323859 1.097110 11.346480 3.448676 13.575142 2.169090 12.688594 3.919324 13.752825 3.439103 15.136103 4.704179 6.831575 6.486217 7.615331 8.362554 5.191040 4.303610 6.455769 6.522617 9.973345 2.393518 12.352382 0.000000 5.842932 15.057295 4.987645 15.107366 3.848977 6.564178 2.566832 7.927319 4.321978 5.091714 5.682809 6.278716 2.746649 8.599028 2.174105 10.061660 3.439080 10.900771 1.093869 10.817216 3.927203 12.293877 2.177306 12.214483 3.450696 12.908646 4.671350 14.386875 3.731356 4.692857 5.452396 5.161477 5.725763 6.275776 7.210907 6.337620 3.833542 8.250663 4.344343 10.548982 0.000000 15.057286 5.842932 15.107362 4.987645 6.564174 3.848976 7.927315 2.566832 6.278714 5.682803 5.091715 4.321976 8.599021 2.746649 10.061653 2.174105 10.900760 3.439080 10.817213 1.093869 12.293867 3.927202 12.214479 2.177306 12.908638 3.450697 14.386868 4.671351 7.210906 6.337616 5.725754 6.275771 5.452401 5.161477 3.731351 4.692861 8.250652 3.833542 10.548968 4.344343 10.379164 0.000000 2.414775 18.477900 4.012833 17.983553 7.033532 9.738306 5.845458 11.030129 8.205376 7.386625 9.489982 8.784970 4.671965 12.085620 3.458754 13.431411 2.179284 14.570753 3.926829 13.754663 1.093439 15.867222 3.442986 15.115624 2.173491 16.131285 2.756419 17.538751 8.124350 8.434045 7.541106 6.738978 9.594104 10.344781 9.290708 8.800984 4.753479 12.106860 2.509180 14.500360 5.020600 12.997024 0.000000 18.477905 2.414774 17.983565 4.012831 9.738309 7.033533 11.030133 5.845457 8.784974 9.489981 7.386630 8.205375 12.085621 4.671965 13.431415 3.458754 14.570753 2.179284 13.754672 3.926828 15.867224 1.093439 15.115634 3.442984 16.131291 2.173490 17.538759 2.756418 9.290715 8.800988 9.594100 10.344780 7.541114 6.738984 8.124346 8.434049 12.106856 4.753479 14.500356 2.509180 12.997037 5.020599 16.749071 0.000000 4.056290 17.576641 2.573266 17.635679 6.319147 9.083017 4.976493 10.449655 6.843807 7.442787 8.206982 8.705966 4.710265 11.127918 3.456787 12.591432 3.917067 13.410461 2.179531 13.341219 3.438353 14.807764 1.095129 14.739902 2.170168 15.438931 2.670574 16.917491 6.205184 7.132685 7.737259 7.329178 8.196193 8.765793 9.588830 8.708782 5.626186 10.753852 5.014163 13.020842 2.531126 12.878284 4.332780 15.488261 0.000000 17.576630 4.056291 17.635675 2.573266 9.083014 6.319146 10.449652 4.976492 8.705965 8.206976 7.442789 6.843805 11.127910 4.710265 12.591424 3.456788 13.410448 3.917068 13.341216 2.179531 14.807752 3.438354 14.739899 1.095130 15.438923 2.170170 16.917483 2.670575 9.588830 8.708779 8.196183 8.765787 7.737266 7.329180 6.205178 7.132690 10.753839 5.626187 13.020825 5.014164 12.878285 2.531126 15.488246 4.332780 15.387871 0.000000 0.994412 21.280192 2.373476 20.986878 9.696732 12.523975 8.363721 13.872732 10.633702 10.352491 12.000804 11.747326 7.450287 14.797098 6.011280 16.211161 5.177513 17.228492 5.686506 16.698676 3.772203 18.582419 4.446369 18.086942 3.255245 18.997822 1.962865 20.443196 10.271338 10.854884 10.529235 9.839023 12.025877 12.735515 12.385206 11.718930 7.831727 14.642647 5.818913 17.007885 6.615067 16.029390 3.380366 19.382364 4.590421 18.551501 0.000000 21.280191 0.994413 20.986885 2.373476 12.523976 9.696732 13.872733 8.363721 11.747327 12.000801 10.352496 10.633702 14.797095 7.450288 16.211160 6.011281 17.228487 5.177513 16.698681 5.686507 18.582416 3.772203 18.086948 4.446369 18.997824 3.255244 20.443198 1.962865 12.385210 11.718927 12.025867 12.735513 10.529248 9.839027 10.271334 10.854893 14.642639 7.831728 17.007875 5.818913 16.029399 6.615067 19.382357 3.380366 18.551511 4.590422 22.218779 0.000000 C20H20N4O4 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 0 0 360.23839999999973 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,9,10,11,12,13,14,15,16,25,26,27,28,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,28.1/rA:48OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6s9;s6s10;s7;s8;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1s3s25;s2s4s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2124595 0.0316181 0.0308707 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= 21736 NPrTT= 112276 LenC2= 14083 LenP2D= 43407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.92D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 264 266 266 267 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1291.86711324448 -1291.72739883478 0.139714409691 -1292.14952238674 -0.422123551954 -1292.11407010441 0.035452282329 -1292.30078064397 -0.186710539559 -1292.34730813077 -0.046527486800 -1292.34897183746 -0.001663706688 -1292.34931188776 -0.000340050301 -1292.34934019032 -0.000028302558 -1292.34923965880 0.000100531512 -1292.34924152557 -0.000001866766 -1292.34923818548 0.000003340086 -1292.34924369499 -0.000005509509 -1292.34924388524 -0.000000190243 -1292.34924389696 -0.000000011719 -1292.34924389752 -0.000000000564 -1292.34924389770 -0.000000000180 -1292.34924389768 0.000000000015 -1292.34924390 18 1.286263069806e+03 -7.358132479702e+03 2.607793330470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 530000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.53D+03 3.58D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 8.00D+02 4.18D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.04D+00 1.42D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.60D-03 3.35D-03. 108 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.54D-07 7.20D-05. 15 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.31D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.58D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 718.534 0.278 242.434 -8.324 -1.750 116.387 1218.033 -17.270 549.186 -12.037 -8.332 183.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5493.500S Thu Mar 1 14:36:48 2018 -18.80466 -18.80466 -18.75875 -18.75875 -14.07128 -14.07128 -14.04966 -14.04966 -10.03174 -10.03174 -9.96264 -9.96263 -9.95883 -9.95882 -9.94231 -9.94231 -9.93281 -9.93281 -9.92689 -9.92689 -9.91827 -9.91827 -9.91695 -9.91695 -9.91596 -9.91596 -9.91077 -9.91077 -1.00853 -1.00853 -0.95827 -0.94558 -0.92753 -0.92753 -0.82562 -0.79905 -0.78883 -0.77256 -0.73954 -0.72007 -0.70724 -0.68610 -0.68583 -0.66889 -0.62882 -0.62803 -0.60416 -0.58002 -0.56824 -0.56416 -0.55206 -0.53109 -0.52588 -0.50856 -0.49593 -0.48143 -0.47958 -0.47826 -0.46089 -0.45550 -0.45411 -0.43064 -0.42529 -0.42438 -0.41323 -0.40988 -0.39991 -0.39802 -0.39329 -0.39328 -0.39312 -0.39145 -0.38247 -0.38169 -0.38026 -0.36313 -0.35919 -0.35692 -0.35180 -0.34867 -0.34250 -0.34134 -0.32755 -0.32742 -0.32405 -0.31602 -0.30620 -0.30605 -0.27110 -0.27077 -0.25547 -0.25147 -0.24179 -0.23808 -0.23702 -0.23701 -0.22889 -0.22886 -0.19397 -0.18843 -0.09976 -0.09871 -0.04858 -0.04858 -0.04107 -0.04083 0.02388 0.02461 0.04238 0.04352 0.04554 0.05977 0.06553 0.07229 0.08431 0.08555 0.09279 0.09761 0.10572 0.10738 0.11043 0.11948 0.12271 0.12342 0.13009 0.14076 0.14122 0.14582 0.14617 0.15100 0.15493 0.15536 0.16372 0.16423 0.16620 0.17346 0.17360 0.18422 0.18624 0.19273 0.19677 0.20114 0.20674 0.20767 0.21607 0.22346 0.22666 0.23475 0.24621 0.25032 0.25549 0.25921 0.26377 0.26718 0.27326 0.27905 0.27989 0.28641 0.28798 0.29191 0.30062 0.30313 0.30419 0.31872 0.32459 0.32498 0.33055 0.33145 0.33951 0.34529 0.34838 0.35275 0.35443 0.36210 0.36713 0.36754 0.37800 0.37898 0.37962 0.38128 0.38429 0.38689 0.38895 0.39495 0.39997 0.40625 0.41065 0.41580 0.42219 0.42339 0.43002 0.43319 0.43321 0.43742 0.44605 0.44737 0.44873 0.45840 0.46239 0.47232 0.48328 0.48902 0.49765 0.49965 0.50993 0.52326 0.53378 0.53502 0.54382 0.56133 0.58226 0.59083 0.59170 0.60972 0.62078 0.62105 0.62913 0.63712 0.64093 0.64380 0.65107 0.65385 0.65730 0.66280 0.66481 0.68871 0.70153 0.70630 0.71112 0.72194 0.74552 0.75127 0.79318 0.79497 0.79662 0.80574 0.80877 0.82121 0.82769 0.83299 0.83437 0.83946 0.84688 0.87680 0.89533 0.90905 0.91720 0.92321 0.94518 0.94588 0.95709 0.95738 0.96165 0.96333 0.98353 1.00327 1.00353 1.03022 1.03911 1.04450 1.05337 1.05352 1.05589 1.07229 1.08009 1.08631 1.09809 1.10283 1.11284 1.13402 1.17675 1.18163 1.21272 1.21333 1.23128 1.24818 1.26017 1.27268 1.27332 1.32275 1.34028 1.40943 1.42558 1.46192 1.46278 1.47690 1.55953 1.58092 1.58110 1.59897 1.72810 1.72843 22.25981 22.26570 22.46334 22.46852 22.46901 22.52093 22.53759 22.53902 22.56784 22.56807 22.57485 22.62460 22.63291 22.63879 22.67741 22.67775 22.73275 22.73359 22.77531 22.77570 31.40798 31.41226 31.53586 31.56462 41.46464 41.46466 41.54918 41.54920 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 47 48 O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445215 -0.445215 -0.257434 -0.257434 -0.108749 -0.108749 -0.010081 -0.010080 -0.359330 -0.357736 -0.357736 -0.359330 -0.379483 -0.379483 0.456681 0.456681 -0.389708 -0.389708 -0.371779 -0.371779 -0.332278 -0.332278 -0.352202 -0.352202 0.258272 0.258271 0.106266 0.106266 0.247298 0.222715 0.237239 0.218966 0.237239 0.218967 0.247298 0.222714 0.202674 0.202674 0.223207 0.223207 0.267326 0.267326 0.273058 0.273058 0.268578 0.268578 0.381717 0.381717 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 25 26 27 28 O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.063498 -0.063498 -0.257434 -0.257434 -0.108749 -0.108749 -0.010081 -0.010080 0.110683 0.098469 0.098469 0.110682 -0.176809 -0.176809 0.456681 0.456681 -0.166501 -0.166501 -0.104454 -0.104454 -0.059220 -0.059220 -0.083624 -0.083624 0.258272 0.258271 0.106266 0.106266 0.00000 8.35633354e-06 -5.23349030e-06 6.86291450e-06 7.18533543e+02 2.78424662e-01 2.42433756e+02 -8.32372843e+00 -1.74995691e+00 1.16387445e+02 -4.7672 -0.0012 0.0010 0.0016 1.4516 7.3232 8.8256 20.6926 27.2711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8256 20.6926 27.2711 33.4844 47.1615 56.3805 56.5443 79.1407 79.7091 87.6841 119.7789 131.9653 155.6424 167.9370 185.5133 201.4851 211.6692 234.5979 279.9728 284.2745 306.1750 308.0844 318.7553 338.7481 349.7325 375.7056 411.4561 411.4764 415.4918 454.7791 469.3589 473.7748 503.5469 506.0328 508.3384 526.0035 534.2518 580.8682 586.4750 586.5596 611.2791 630.6866 631.3844 638.2012 689.0837 689.2114 721.2507 730.2794 764.3126 764.4513 765.6144 785.3394 828.7836 844.9216 845.0322 865.1457 870.7112 873.4655 874.3081 899.9989 900.3609 969.5092 982.5117 987.6189 987.6382 996.7994 998.0258 1009.0781 1009.0927 1017.0339 1017.2644 1021.4896 1045.9307 1060.6797 1112.7532 1116.8855 1129.3229 1144.8839 1150.1002 1151.2760 1155.1219 1189.2755 1190.3975 1195.8518 1227.6497 1238.0876 1244.8359 1274.7031 1289.3318 1300.7922 1302.9530 1307.4710 1320.9540 1321.7050 1340.7461 1346.3026 1358.6309 1361.7541 1368.2508 1376.5284 1398.3196 1399.1900 1424.1086 1424.2024 1455.1174 1458.3032 1464.2140 1469.1045 1500.5703 1500.6569 1549.0358 1551.0612 1570.8945 1573.0541 1619.1769 1619.8454 1638.5570 1638.9462 2933.7906 2935.8317 2945.0836 2948.5649 3026.3338 3026.3616 3063.4479 3063.5275 3091.7227 3092.2688 3123.6249 3123.6352 3149.3765 3149.3824 3170.4396 3170.4425 3175.9937 3176.0013 3534.2113 3534.2386 7.5291 7.1695 5.4659 6.8368 4.0115 6.2498 6.3744 6.0403 5.1300 5.4480 8.0997 6.1074 4.7623 4.9510 5.9702 2.6712 4.4938 3.3225 4.0263 4.3077 3.1045 2.9585 3.0916 5.0096 4.1955 4.4644 2.9122 2.9285 5.9604 3.5506 6.2448 5.4420 3.6844 2.8562 3.4584 6.2806 4.2879 3.6051 1.2363 1.2591 5.0032 7.0237 7.0944 2.4081 3.6679 3.6659 4.9206 4.3626 4.1602 4.0694 5.2287 3.8989 1.6458 1.4047 1.3940 3.7147 2.1594 1.4338 1.8298 1.6960 1.6959 2.2742 2.4047 1.3796 1.3799 4.8276 4.4129 1.3543 1.3543 2.6722 2.6183 2.5537 1.6992 2.3927 1.6782 1.4095 1.8433 2.2421 1.8214 1.6515 2.8393 1.2057 1.2059 1.1233 4.8679 2.0071 1.8393 1.3960 1.5541 1.4098 1.4080 1.3412 2.5313 2.5413 1.2945 1.5403 1.5802 1.6865 3.8161 2.2826 2.2007 2.2027 4.4198 4.4262 1.0822 1.0840 1.0945 1.0919 2.8210 2.8100 6.4161 6.8563 5.8695 5.7829 6.3358 6.3159 8.3858 8.4040 1.0708 1.0707 1.0675 1.0672 1.0866 1.0866 1.0925 1.0925 1.0922 1.0921 1.0897 1.0897 1.0882 1.0882 1.0960 1.0960 1.0953 1.0953 1.0641 1.0641 0.0003 0.0018 0.0024 0.0045 0.0053 0.0117 0.0120 0.0223 0.0192 0.0247 0.0685 0.0627 0.0680 0.0823 0.1211 0.0639 0.1186 0.1077 0.1859 0.2051 0.1715 0.1655 0.1851 0.3387 0.3023 0.3713 0.2905 0.2921 0.6062 0.4327 0.8106 0.7197 0.5504 0.4309 0.5265 1.0238 0.7211 0.7167 0.2505 0.2552 1.1015 1.6460 1.6663 0.5779 1.0261 1.0260 1.5081 1.3708 1.4319 1.4011 1.8058 1.4168 0.6661 0.5908 0.5865 1.6382 0.9646 0.6445 0.8241 0.8094 0.8100 1.2595 1.3677 0.7928 0.7930 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