Gaussian 09 GINC-KIMIK2070 CBGUSER 000178986 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21524.inp" -scrdir="/scratch/" chk=000178986.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178986 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 2 7 11 3 5 18 4 8 19 6 20 21 9 22 23 7 24 25 26 27 10 12 10 28 29 14 13 30 31 15 32 17 33 34 16 35 16 36 37 38 39 40 1.4755 1.4643 1.46 1.5528 1.5409 1.0968 1.5407 1.5184 1.1006 1.523 1.097 1.0974 1.5289 1.0951 1.0963 1.5256 1.096 1.0976 1.0969 1.0972 1.4061 1.4058 1.5059 1.0977 1.0967 1.4044 1.5266 1.0968 1.0975 1.3943 1.0876 1.5209 1.0966 1.0938 1.394 1.0875 1.3906 1.086 1.0861 1.0948 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 1 3 3 5 2 2 2 4 4 8 3 3 3 6 6 20 2 2 2 9 9 22 4 4 4 7 7 24 1 1 1 6 6 26 3 3 10 5 5 5 10 10 28 8 8 9 1 1 1 13 13 30 8 8 15 11 11 11 17 17 33 10 10 16 12 12 16 14 14 15 13 13 13 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 11 11 3 5 18 5 18 18 4 8 19 8 19 19 6 20 21 20 21 21 9 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 12 12 10 28 29 28 29 29 9 14 14 13 30 31 30 31 31 15 32 32 17 33 34 33 34 34 16 35 35 16 36 36 15 37 37 38 39 40 39 40 40 113.599 113.2841 111.1429 110.1296 115.5643 108.9642 109.9764 103.3856 108.0913 111.7806 112.5456 106.9804 109.8654 107.9597 107.4703 111.0208 110.5576 110.6554 108.9838 109.3896 106.0981 110.5819 111.7933 110.8316 107.7811 109.2118 106.4954 111.6724 109.678 109.3099 109.7193 109.54 106.7973 110.7491 111.4123 109.886 110.1499 107.6694 106.8279 121.6658 119.1917 119.1305 114.1438 108.8881 108.5784 107.8198 109.8134 107.3851 121.8995 119.4258 118.5978 110.3119 111.7795 109.2132 110.3695 108.3603 106.6765 120.8695 120.1995 118.931 111.3564 110.5485 112.4432 109.2492 105.076 107.9559 120.7762 120.1608 119.0624 119.8959 120.0184 120.0857 119.899 120.0136 120.0866 111.0515 110.9694 110.3315 108.297 108.0767 108.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 7 7 7 11 11 11 2 2 2 11 11 11 2 2 2 7 7 7 1 1 1 5 5 5 18 18 18 1 1 1 3 3 3 18 18 18 2 2 2 8 8 8 19 19 19 2 2 4 4 19 19 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 12 12 3 3 10 10 5 5 28 28 29 29 8 8 9 9 1 1 1 30 30 30 31 31 31 8 8 32 32 11 11 11 33 33 33 34 34 34 10 10 35 35 12 12 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 7 7 7 7 7 7 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 3 5 18 3 5 18 6 26 27 6 26 27 13 30 31 13 30 31 4 8 19 4 8 19 4 8 19 9 22 23 9 22 23 9 22 23 6 20 21 6 20 21 6 20 21 10 12 10 12 10 12 7 24 25 7 24 25 7 24 25 10 28 29 10 28 29 10 28 29 1 26 27 1 26 27 1 26 27 9 14 9 14 15 32 15 32 8 14 8 14 8 14 16 35 16 35 17 33 34 17 33 34 17 33 34 16 36 16 36 38 39 40 38 39 40 38 39 40 15 37 15 37 14 37 14 37 -57.2327 68.1249 -169.98 174.7053 -59.9371 61.958 58.9808 -63.9922 177.8095 -171.8621 65.1649 -53.0334 -52.0852 71.1159 -171.0769 178.5906 -58.2084 59.5988 52.5566 176.7577 -65.426 -75.9246 48.2766 166.0929 168.8525 -66.9463 50.87 172.8862 52.7899 -65.851 -61.6774 178.2262 59.5854 50.5253 -69.571 171.7881 -50.9975 -172.0827 70.6679 -176.6869 62.2278 -55.0215 66.3977 -54.6875 -171.9369 -20.147 161.1224 105.1051 -73.6255 -137.6736 43.5957 52.2857 174.1366 -69.0869 174.2924 -63.8567 52.9198 -70.1169 51.7341 168.5105 45.341 -75.177 168.1973 167.8135 47.2955 -69.3301 -76.876 162.6059 45.9803 -55.613 68.0883 -175.7741 -177.4401 -53.7388 62.3988 65.6263 -170.6724 -54.5349 3.9938 -179.2418 -177.2748 -0.5104 178.8717 -1.0437 0.1085 -179.8069 -16.7565 166.4533 104.3558 -72.4345 -138.9383 44.2714 0.698 -179.0149 177.5695 -2.1435 -179.1234 -57.4815 63.252 56.858 178.5 -60.7665 -59.6136 62.0283 -177.2382 0.1197 -179.9653 -179.9638 -0.0488 -60.1506 60.3646 -179.9648 177.4553 -62.0295 57.6411 61.8451 -177.6397 -57.9691 -0.472 179.8566 179.244 -0.4274 0.06 179.7312 -179.855 -0.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10216 LenP2D= 33634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00284 0.00536 0.00581 0.00647 0.00781 0.01017 0.01081 0.01363 0.01533 0.01577 0.02083 0.02092 0.02098 0.02174 0.02183 0.02195 0.02534 0.02656 0.03153 0.03534 0.03726 0.04144 0.04182 0.04369 0.04691 0.04890 0.04928 0.04948 0.05146 0.05204 0.05490 0.05549 0.05570 0.05589 0.05679 0.05830 0.06044 0.06601 0.06823 0.07812 0.07845 0.08000 0.08047 0.08203 0.08903 0.09245 0.09518 0.09689 0.11034 0.11609 0.12061 0.12397 0.13018 0.13348 0.15935 0.15993 0.16000 0.16001 0.16006 0.16098 0.16155 0.16570 0.18402 0.18783 0.20245 0.21841 0.22004 0.22510 0.22608 0.24567 0.24825 0.25729 0.26849 0.27764 0.28603 0.29301 0.29439 0.29778 0.30267 0.31070 0.31787 0.33586 0.33643 0.33933 0.33960 0.33969 0.33990 0.34002 0.34027 0.34033 0.34052 0.34062 0.34090 0.34147 0.34237 0.34257 0.34285 0.34294 0.34416 0.34836 0.35039 0.35098 0.35110 0.35276 0.35420 0.36394 0.39407 0.40241 0.41423 0.44356 0.45855 0.46797 0.48936 RFO step: Lambda=-4.16059488D-08. 1 2 3 0.00128066 0.00000211 0.00000000 0.00000159 0.00000008 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.81636 2.80187 2.80283 2.93620 2.94434 2.09418 2.94476 2.88941 2.09698 2.91404 2.09107 2.09450 2.91780 2.09148 2.09031 2.91166 2.09250 2.09275 2.11829 2.09155 2.69149 2.68268 2.88524 2.09978 2.09250 2.68103 2.91648 2.11982 2.09524 2.66430 2.07455 2.91884 2.09220 2.09303 2.66494 2.07473 2.67401 2.07091 2.07103 2.09169 2.09067 2.08831 1.99082 2.01334 1.96320 1.92186 2.02527 1.85916 1.92065 1.86547 1.86291 1.94290 1.95369 1.86551 1.93593 1.86170 1.89987 1.93071 1.90793 1.91540 1.93403 1.91923 1.85504 1.91050 1.92497 1.93085 1.90929 1.91875 1.86908 1.92844 1.92795 1.91430 1.91432 1.89655 1.88141 1.93162 1.96434 1.88118 1.90678 1.91660 1.86163 2.13250 2.07593 2.07448 1.97459 1.89627 1.92944 1.89414 1.91565 1.84904 2.11815 2.07988 2.08463 1.99268 1.96783 1.86211 1.89791 1.88505 1.85082 2.12242 2.07430 2.08644 1.94777 1.89367 1.92979 1.92359 1.90103 1.86633 2.12043 2.07526 2.08749 2.08495 2.09819 2.10004 2.08413 2.09853 2.10052 1.94049 1.93912 1.94150 1.87895 1.87991 1.88108 -0.98602 1.20991 -3.00269 2.98527 -1.10199 0.96860 1.01812 -1.12101 3.11424 -2.92943 1.21462 -0.83331 -1.01606 1.16136 -3.09700 2.94241 -1.16336 0.86147 0.92968 3.10750 -1.09698 -1.32432 0.85350 2.93221 2.94236 -1.16300 0.91571 2.96009 0.85855 -1.20608 -1.12656 3.05509 0.99046 0.89156 -1.20998 3.00858 -0.93621 -3.07053 1.18455 -3.12396 1.02490 -1.00320 1.09278 -1.04154 -3.06964 -0.33980 2.82775 1.84188 -1.27376 -2.39812 0.76943 0.95427 3.07569 -1.13610 3.07324 -1.08851 0.98288 -1.16423 0.95719 3.02859 0.84401 -1.26065 3.00049 2.95509 0.85043 -1.17161 -1.28030 2.89822 0.87618 -0.98242 1.18990 -3.05721 -3.11189 -0.93957 1.09650 1.11861 -2.99226 -0.95619 0.07487 -3.10210 -3.09265 0.01356 3.10857 -0.03987 -0.00794 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0.00003 0.00004 -0.00007 -0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00025 -0.00035 -0.00016 -0.00026 -0.00019 -0.00029 -0.00004 -0.00014 -0.00015 -0.00011 -0.00020 -0.00021 -0.00012 -0.00022 -0.00022 -0.00065 -0.00075 -0.00069 -0.00060 -0.00070 -0.00063 -0.00073 -0.00083 -0.00077 0.00022 0.00036 0.00032 0.00025 0.00039 0.00035 0.00025 0.00040 0.00035 0.00007 -0.00006 0.00017 0.00003 -0.00001 0.00003 -0.00010 -0.00007 0.00042 0.00055 0.00055 0.00069 0.00051 0.00064 0.00005 0.00004 -0.00007 -0.00009 -0.00191 -0.00189 -0.00198 -0.00197 -0.00195 -0.00204 -0.00198 -0.00195 -0.00205 0.00008 0.00004 0.00005 0.00000 -0.00037 -0.00042 -0.00042 -0.00041 -0.00046 -0.00046 -0.00028 -0.00033 -0.00033 -0.00007 -0.00006 -0.00006 -0.00004 0.00000 -0.00001 0.00005 0.00003 2.81642 2.80187 2.80278 2.93624 2.94426 2.09419 2.94470 2.88942 2.09696 2.91406 2.09108 2.09447 2.91783 2.09147 2.09028 2.91167 2.09250 2.09275 2.11833 2.09156 2.69150 2.68266 2.88524 2.09976 2.09252 2.68100 2.91639 2.11983 2.09525 2.66431 2.07455 2.91886 2.09220 2.09304 2.66494 2.07474 2.67399 2.07091 2.07102 2.09169 2.09068 2.08829 1.99097 2.01334 1.96334 1.92184 2.02525 1.85905 1.92081 1.86547 1.86290 1.94295 1.95363 1.86549 1.93603 1.86164 1.89986 1.93068 1.90792 1.91545 1.93401 1.91929 1.85501 1.91070 1.92496 1.93084 1.90921 1.91868 1.86905 1.92855 1.92794 1.91425 1.91419 1.89661 1.88144 1.93163 1.96443 1.88111 1.90680 1.91656 1.86161 2.13250 2.07590 2.07450 1.97467 1.89633 1.92934 1.89414 1.91564 1.84900 2.11822 2.07983 2.08459 1.99257 1.96792 1.86207 1.89793 1.88512 1.85079 2.12243 2.07428 2.08646 1.94762 1.89375 1.92990 1.92363 1.90110 1.86617 2.12046 2.07524 2.08748 2.08492 2.09819 2.10007 2.08413 2.09851 2.10054 1.94042 1.93903 1.94152 1.87900 1.87998 1.88111 -0.98585 1.21026 -3.00244 2.98507 -1.10201 0.96848 1.01784 -1.12139 3.11388 -2.92942 1.21453 -0.83339 -1.01787 1.15957 -3.09880 2.94024 -1.16552 0.85931 0.92965 3.10759 -1.09694 -1.32442 0.85352 2.93217 2.94220 -1.16305 0.91560 2.96041 0.85885 -1.20571 -1.12615 3.05548 0.99091 0.89204 -1.20952 3.00910 -0.93625 -3.07050 1.18459 -3.12403 1.02490 -1.00319 1.09271 -1.04155 -3.06964 -0.34005 2.82740 1.84172 -1.27402 -2.39831 0.76914 0.95422 3.07555 -1.13625 3.07314 -1.08871 0.98267 -1.16435 0.95698 3.02836 0.84336 -1.26140 2.99980 2.95449 0.84973 -1.17225 -1.28103 2.89739 0.87541 -0.98220 1.19027 -3.05689 -3.11164 -0.93918 1.09685 1.11886 -2.99186 -0.95583 0.07494 -3.10216 -3.09249 0.01360 3.10856 -0.03985 -0.00805 3.12674 -0.33283 2.84436 1.77317 -1.33282 -2.49680 0.68040 -0.00844 3.13619 3.09834 -0.04021 -2.97168 -0.84895 1.19254 1.09731 -3.06314 -1.02165 -0.90383 1.21891 -3.02279 -0.00307 3.13718 -3.13781 0.00244 -1.01685 1.07543 -3.11206 -3.12220 -1.02991 1.06579 1.11873 -3.07217 -0.97647 -0.00271 -3.14128 3.13583 -0.00275 0.00844 -3.13618 -3.13181 0.00676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.009393 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457408e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 2 7 11 3 5 18 4 8 19 6 20 21 9 22 23 7 24 25 26 27 10 12 10 28 29 14 13 30 31 15 32 17 33 34 16 35 16 36 37 38 39 40 1.4904 1.4827 1.4832 1.5538 1.5581 1.1082 1.5583 1.529 1.1097 1.542 1.1065 1.1084 1.544 1.1068 1.1061 1.5408 1.1073 1.1074 1.121 1.1068 1.4243 1.4196 1.5268 1.1112 1.1073 1.4187 1.5433 1.1218 1.1088 1.4099 1.0978 1.5446 1.1071 1.1076 1.4102 1.0979 1.415 1.0959 1.0959 1.1069 1.1063 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 7 1 1 1 3 3 5 2 2 2 4 4 8 3 3 3 6 6 20 2 2 2 9 9 22 4 4 4 7 7 24 1 1 1 6 6 26 3 3 10 5 5 5 10 10 28 8 8 9 1 1 1 13 13 30 8 8 15 11 11 11 17 17 33 10 10 16 12 12 16 14 14 15 13 13 13 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 11 11 3 5 18 5 18 18 4 8 19 8 19 19 6 20 21 20 21 21 9 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 12 12 10 28 29 28 29 29 9 14 14 13 30 31 30 31 31 15 32 32 17 33 34 33 34 34 16 35 35 16 36 36 15 37 37 38 39 40 39 40 40 114.0658 115.3559 112.4828 110.1145 116.0395 106.5217 110.0453 106.8837 106.7367 111.3201 111.938 106.8859 110.9209 106.6674 108.8546 110.6213 109.3166 109.7446 110.812 109.964 106.2858 109.4634 110.2928 110.6296 109.3944 109.9361 107.0906 110.4912 110.4635 109.6815 109.6822 108.6642 107.7971 110.6734 112.5482 107.7834 109.2505 109.8133 106.6635 122.183 118.942 118.8587 113.1355 108.6485 110.5489 108.526 109.7587 105.9421 121.3608 119.1682 119.4403 114.1722 112.7481 106.6908 108.7423 108.0054 106.0444 121.6059 118.8488 119.5441 111.5988 108.4992 110.5689 110.2134 108.9209 106.9328 121.4915 118.9038 119.6046 119.4588 120.2175 120.3236 119.4119 120.2371 120.3507 111.1822 111.1031 111.24 107.6561 107.7108 107.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 7 7 7 11 11 11 2 2 2 11 11 11 2 2 2 7 7 7 1 1 1 5 5 5 18 18 18 1 1 1 3 3 3 18 18 18 2 2 2 8 8 8 19 19 19 2 2 4 4 19 19 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 12 12 3 3 10 10 5 5 28 28 29 29 8 8 9 9 1 1 1 30 30 30 31 31 31 8 8 32 32 11 11 11 33 33 33 34 34 34 10 10 35 35 12 12 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 7 7 7 7 7 7 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 3 5 18 3 5 18 6 26 27 6 26 27 13 30 31 13 30 31 4 8 19 4 8 19 4 8 19 9 22 23 9 22 23 9 22 23 6 20 21 6 20 21 6 20 21 10 12 10 12 10 12 7 24 25 7 24 25 7 24 25 10 28 29 10 28 29 10 28 29 1 26 27 1 26 27 1 26 27 9 14 9 14 15 32 15 32 8 14 8 14 8 14 16 35 16 35 17 33 34 17 33 34 17 33 34 16 36 16 36 38 39 40 38 39 40 38 39 40 15 37 15 37 14 37 14 -56.4946 69.3228 -172.0416 171.0435 -63.1391 55.4965 58.334 -64.2291 178.433 -167.8441 69.5928 -47.7452 -58.2161 66.5407 -177.4448 168.5874 -66.6557 49.3588 53.2665 178.0466 -62.8521 -75.878 48.9021 168.0034 168.585 -66.6349 52.4664 169.6006 49.1911 -69.1034 -64.547 175.0435 56.749 51.0828 -69.3267 172.3787 -53.6407 -175.9285 67.8699 -178.9895 58.7226 -57.479 62.6119 -59.6759 -175.8775 -19.4692 162.0179 105.532 -72.9808 -137.4022 44.085 54.6754 176.2242 -65.0938 176.0839 -62.3673 56.3148 -66.7056 54.8432 173.5253 48.3582 -72.2299 171.9155 169.3142 48.7261 -67.1286 -73.3559 166.056 50.2014 -56.2885 68.1765 -175.1654 -178.2981 -53.8331 62.825 64.0914 -171.4436 -54.7855 4.2899 -177.737 -177.1961 0.777 178.1079 -2.2846 -0.455 179.1525 -19.0942 162.9381 101.5635 -76.4042 -143.0851 38.9472 -0.4867 179.6884 177.5259 -2.299 -170.1556 -48.533 68.4409 62.9839 -175.3936 -58.4196 -51.6722 69.9503 -173.0757 -0.1809 179.7446 -179.7857 0.1398 -58.2403 61.6419 -178.2834 -178.8654 -58.9832 61.0915 64.1144 -176.0034 -55.9287 -0.1508 -179.9786 179.6728 -0.1549 0.4833 -179.6891 -179.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475534 0.000000 2.482998 1.552770 0.000000 2.912868 2.561280 1.540682 0.000000 2.552223 1.540900 2.533829 3.188018 0.000000 2.460649 2.934676 2.525184 1.522986 3.750585 0.000000 1.464339 2.459974 2.923767 2.522539 3.126943 1.525637 0.000000 3.840541 2.554362 1.518434 2.503851 2.905791 3.858692 4.316946 0.000000 3.869497 2.523519 3.000393 3.899970 1.528860 4.867401 4.536571 2.546154 0.000000 4.344156 2.898280 2.554317 3.487820 2.547284 4.781171 4.914531 1.406124 1.505921 0.000000 1.459980 2.451909 3.809253 4.316072 3.041100 3.760874 2.412072 5.003615 4.383440 5.221342 0.000000 4.989365 3.838001 2.522714 3.169070 4.307086 4.573825 5.357679 1.405782 3.822191 2.424444 6.244858 0.000000 2.451405 2.850113 4.254523 5.187145 3.481221 4.905564 3.763665 5.205547 4.435504 5.289518 1.526591 6.408072 0.000000 5.745014 4.290504 3.833857 4.660621 3.830270 6.057160 6.292936 2.426884 2.502926 1.404367 6.583172 2.780443 6.535693 0.000000 6.242498 4.970868 3.814599 4.426081 5.164468 5.891319 6.638577 2.435473 4.310235 2.805838 7.414724 1.394267 7.465244 2.410354 0.000000 6.559339 5.152559 4.326542 5.042682 4.972925 6.526233 7.036897 2.808670 3.795292 2.432920 7.559655 2.410511 7.520479 1.394041 1.390613 0.000000 3.801740 4.282609 5.745123 6.615076 4.612538 6.227214 4.928447 6.635520 5.512336 6.555727 2.516861 7.870028 1.520884 7.729208 8.865250 8.803183 0.000000 2.105225 1.096780 2.098224 3.440548 2.151027 3.856422 3.386059 2.764048 2.662616 3.001948 2.714799 3.948011 2.484512 4.271782 4.981596 5.113557 3.923299 0.000000 2.736497 2.149593 1.100646 2.151949 3.453680 2.795107 3.320017 2.126152 3.884143 3.329432 4.056876 2.676907 4.331899 4.485990 4.030591 4.767283 5.852459 2.314692 0.000000 3.883240 3.511157 2.182669 1.096987 4.181872 2.147050 3.461573 2.773117 4.668329 3.942345 5.323619 2.919378 6.129725 4.907418 4.133419 4.986463 7.593363 4.249467 2.457524 0.000000 3.389179 2.902245 2.184222 1.097410 2.963260 2.152564 2.844202 2.717451 3.607914 3.326340 4.631389 3.488626 5.579987 4.414147 4.534063 4.920619 6.918931 3.876773 3.069168 1.753654 0.000000 2.801202 2.196933 3.502873 4.141565 1.095082 4.435530 3.471425 3.945648 2.135222 3.453076 2.722912 5.351160 3.059417 4.625975 6.165895 5.865030 3.902365 2.572150 4.309096 5.183246 3.912153 0.000000 2.880560 2.185772 2.779063 2.868898 1.096256 3.407168 2.907658 3.188878 2.154580 2.931186 3.499213 4.497910 4.286120 4.137813 5.355433 5.207956 5.371736 3.067604 3.815895 3.861603 2.324596 1.755765 0.000000 3.404550 3.919455 3.473142 2.155200 4.495342 1.096013 2.158055 4.649309 5.613593 5.522503 4.560604 5.257764 5.836529 6.725863 6.505588 7.149656 7.071201 4.899314 3.802802 2.501049 2.429945 5.145791 3.924444 0.000000 2.755242 3.365308 2.832733 2.151654 4.487823 1.097558 2.156921 4.221303 5.538695 5.323938 4.045648 4.741495 5.037857 6.579514 6.116442 6.914904 6.383035 4.072494 2.657568 2.425555 3.051168 5.155378 4.333345 1.761006 0.000000 2.126089 2.773015 3.362674 2.838414 2.854794 2.164182 1.096894 4.532953 4.304018 4.872915 2.729055 5.670147 4.135353 6.202840 6.838777 7.066023 5.149612 3.791098 4.024074 3.838692 2.723441 3.089606 2.345025 2.456824 3.063973 0.000000 2.107398 3.402553 3.906239 3.450942 4.115074 2.132498 1.097192 5.354920 5.568995 5.993614 2.611180 6.334916 4.034057 7.378557 7.651701 8.105789 5.004192 4.196728 4.114032 4.258605 3.825450 4.286480 3.913251 2.474675 2.421155 1.761769 0.000000 4.185650 2.877146 3.573571 4.718902 2.151471 5.588913 5.121842 3.133261 1.097674 2.117642 4.460744 4.328174 4.138534 2.855715 4.731245 4.134610 5.084072 2.595045 4.253791 5.484511 4.583583 2.370496 3.040054 6.432662 6.140341 4.992300 6.082890 0.000000 4.681563 3.457375 3.901887 4.535141 2.146734 5.510963 5.153405 3.348870 1.096669 2.142442 5.087507 4.512075 5.237504 2.695326 4.794123 4.053818 6.158182 3.713512 4.867396 5.281786 3.997573 2.509714 2.381125 6.112621 6.304234 4.706328 6.175975 1.768314 0.000000 2.126686 2.825642 4.249006 4.611063 2.830393 4.133492 2.678346 5.299195 4.224043 5.286354 1.096799 6.630071 2.167729 6.605878 7.715009 7.704545 2.744734 3.242558 4.729698 5.685792 4.670130 2.233008 3.134114 4.782056 4.652256 2.534512 2.936982 4.368647 4.716777 0.000000 2.095394 3.386391 4.568240 4.883220 4.078358 4.011122 2.650693 5.889793 5.461341 6.237002 1.097509 7.053357 2.142547 7.616087 8.291124 8.536445 2.735861 3.657174 4.668308 5.826600 5.278152 3.764469 4.403872 4.693757 4.133707 3.094181 2.373170 5.554861 6.151490 1.760218 0.000000 5.109827 4.199388 2.720973 3.128238 4.941014 4.371726 5.370677 2.167282 4.708589 3.414202 6.460032 1.087565 6.695932 3.867896 2.143332 3.388922 8.201113 4.345020 2.528141 2.591977 3.690638 5.986746 5.079076 5.013163 4.324355 5.838281 6.242458 5.212455 5.456841 6.966129 7.140265 0.000000 2.695486 3.140475 4.282106 5.297485 4.133470 4.984337 4.057893 5.282086 4.983641 5.581204 2.169828 6.325479 1.096586 6.806982 7.426922 7.637025 2.148314 2.594819 4.077042 6.117143 5.880849 3.933257 4.953571 5.976990 4.879791 4.667909 4.251352 4.659422 5.905594 3.079198 2.496192 6.476494 0.000000 2.767337 2.568475 3.988896 5.107657 2.941585 5.145672 4.132517 4.653288 3.601728 4.520436 2.191341 5.889087 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15931 0.83085 0.82096 0.79550 0.90540 0.94223 1.19413 0.02495 0.05771 0.32920 1.17431 0.81401 0.72234 0.62168 0.81674 0.89033 0.90091 -0.01527 0.06530 0.10375 1.17425 0.81391 0.71564 0.66773 0.86702 0.86888 0.91159 0.01343 0.03696 0.18358 1.17426 0.81413 0.72377 0.62225 0.89088 0.87720 0.90830 0.13480 0.14162 0.20648 1.17421 0.81415 0.71824 0.63408 0.88934 0.90258 0.89867 0.14810 0.20976 0.13408 1.17424 0.81417 0.72402 0.61443 0.86573 0.89261 0.92492 0.06227 0.15453 0.18630 1.17427 0.81415 0.73179 0.61440 0.92898 0.83971 0.89039 0.15857 0.06115 0.18342 1.17435 0.81376 0.75188 0.42900 0.91047 0.86921 0.82298 -0.08582 -0.08898 0.08286 1.17420 0.81412 0.72185 0.64774 0.87847 0.90307 0.91923 0.12481 0.17842 0.21414 1.17434 0.81378 0.75368 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-0.2554 0.7971 1.0520 -101.9156 -100.1278 -104.1826 -0.1050 -2.1959 -2.3173 0.1598 1.9475 -2.1073 -0.1050 -2.1959 -2.3173 59.4466 7.3927 -2.2358 17.3599 0.3706 -7.5448 12.6590 2.6065 1.0726 -13.7137 -4259.6623 -1506.1159 -490.8856 -122.9371 -42.2923 -63.9297 -9.2590 2.2101 -8.6151 -986.8133 -836.6786 -324.8004 -32.9869 4.6105 -0.8587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490356 0.000000 2.495612 1.553772 0.000000 2.927057 2.569653 1.558298 0.000000 2.586025 1.558079 2.549786 3.202909 0.000000 2.487050 2.968213 2.549271 1.542043 3.813316 0.000000 1.482687 2.494336 2.948571 2.532861 3.190102 1.540784 0.000000 3.859281 2.554848 1.529012 2.543179 2.914679 3.905528 4.361745 0.000000 3.896507 2.532756 3.034824 3.963327 1.544035 4.960584 4.617958 2.573538 0.000000 4.378905 2.912103 2.585781 3.549654 2.562748 4.864197 4.991078 1.424273 1.526803 0.000000 1.483192 2.512818 3.855294 4.370308 3.154988 3.814036 2.465791 5.061561 4.465809 5.305176 0.000000 5.018436 3.853185 2.540471 3.207782 4.327740 4.610849 5.401305 1.419613 3.862265 2.448595 6.306045 0.000000 2.540944 3.062655 4.418115 5.336043 3.786590 4.994108 3.851617 5.408385 4.711338 5.548283 1.543335 6.597859 0.000000 5.795319 4.322631 3.872823 4.721583 3.861364 6.141989 6.378430 2.451738 2.544274 1.418738 6.687619 2.800963 6.825629 0.000000 6.293559 5.008789 3.852881 4.481159 5.206615 5.949410 6.706588 2.470009 4.372009 2.846324 7.504440 1.409887 7.699850 2.439457 0.000000 6.622806 5.199571 4.377702 5.112051 5.017988 6.610739 7.126557 2.849871 3.853940 2.468160 7.670540 2.439748 7.801518 1.410225 1.415024 0.000000 3.888072 4.542451 5.944750 6.776757 5.036377 6.285278 4.992736 6.919348 5.950449 6.946386 2.553940 8.129506 1.544585 8.177866 9.198897 9.222640 0.000000 2.094902 1.108193 2.154640 3.494843 2.156424 3.904581 3.408698 2.816077 2.650414 3.036518 2.696068 4.026098 2.630032 4.333736 5.078649 5.206886 4.129166 0.000000 2.726794 2.155739 1.109672 2.156753 3.481261 2.766989 3.304100 2.160067 3.928349 3.379647 4.059780 2.720390 4.423422 4.550279 4.093838 4.846752 5.952983 2.389768 0.000000 3.922974 3.520975 2.189411 1.106549 4.179566 2.194285 3.500751 2.772011 4.698377 3.957915 5.394973 2.912062 6.281515 4.911071 4.130406 4.994548 7.751235 4.313792 2.475652 0.000000 3.370062 2.878185 2.196296 1.108361 2.932452 2.184826 2.833724 2.769490 3.660100 3.394448 4.664574 3.556114 5.733672 4.487714 4.622315 5.013162 7.110432 3.895450 3.081811 1.772225 0.000000 2.791761 2.201966 3.514313 4.135301 1.106762 4.458582 3.482199 3.973028 2.178049 3.499873 2.800486 5.392308 3.367524 4.700550 6.239418 5.950410 4.371261 2.557020 4.327998 5.171996 3.857186 0.000000 2.940509 2.205813 2.774432 2.857825 1.106146 3.479469 3.000306 3.168592 2.184563 2.927817 3.660773 4.479338 4.601735 4.136750 5.353413 5.211253 5.802644 3.084598 3.821574 3.823391 2.255850 1.779901 0.000000 3.441305 3.970900 3.516142 2.190419 4.583173 1.107301 2.179307 4.723828 5.745871 5.641305 4.628868 5.316922 5.932623 6.845867 6.587568 7.264229 7.128048 4.962726 3.788849 2.558116 2.498376 5.189890 4.026525 0.000000 2.757371 3.367468 2.829127 2.180504 4.524681 1.107438 2.166230 4.235478 5.589980 5.368402 4.049366 4.751443 5.032873 6.627794 6.144427 6.966810 6.320816 4.085384 2.589465 2.507682 3.096960 5.155832 4.388008 1.789453 0.000000 2.174748 2.837310 3.407544 2.841346 2.944713 2.183900 1.120951 4.601176 4.424390 4.979578 2.847711 5.732277 4.320706 6.316329 6.927535 7.178615 5.345417 3.845225 4.038304 3.855205 2.688511 3.126523 2.462621 2.473494 3.089640 0.000000 2.103751 3.424512 3.936962 3.492703 4.169157 2.180617 1.106798 5.404227 5.637373 6.067745 2.597798 6.389351 4.001838 7.464674 7.729134 8.201311 4.901297 4.189865 4.096981 4.343917 3.850487 4.276498 4.015485 2.533501 2.465680 1.786912 0.000000 4.168666 2.858598 3.585865 4.762299 2.171617 5.644321 5.163682 3.157997 1.111157 2.154966 4.484644 4.372193 4.362960 2.943888 4.813809 4.231885 5.503232 2.533477 4.270449 5.503722 4.623096 2.426288 3.081761 6.527994 6.142399 5.087981 6.097811 0.000000 4.753891 3.501548 3.976183 4.658710 2.193262 5.676973 5.301487 3.402040 1.107301 2.168020 5.214841 4.571966 5.539117 2.713272 4.860490 4.096469 6.645279 3.712054 4.944576 5.364920 4.120461 2.571875 2.472164 6.331133 6.425930 4.896441 6.315241 1.771065 0.000000 2.178282 2.881612 4.326989 4.732141 2.932416 4.286851 2.827342 5.375576 4.283767 5.367890 1.121760 6.718358 2.180085 6.704013 7.824986 7.819430 2.813790 3.180947 4.768592 5.821071 4.766781 2.260756 3.335740 4.970602 4.756383 2.755801 3.034788 4.348505 4.827004 0.000000 2.091367 3.428195 4.579326 4.859061 4.149620 3.963501 2.592270 5.920904 5.527132 6.300155 1.108754 7.086913 2.160808 7.701914 8.355235 8.626704 2.705787 3.676264 4.651270 5.831655 5.220678 3.806975 4.493221 4.635245 4.066535 3.076504 2.233664 5.589802 6.256650 1.781905 0.000000 5.113488 4.195447 2.715832 3.142728 4.949399 4.369671 5.379425 2.173566 4.742926 3.439708 6.485741 1.097805 6.822969 3.898748 2.172408 3.433769 8.365676 4.409608 2.538959 2.578680 3.743249 6.006354 5.050586 5.028217 4.299388 5.864070 6.265458 5.240611 5.521664 7.032831 7.134426 0.000000 2.703999 3.248358 4.321316 5.310563 4.327341 4.938122 4.041394 5.360746 5.157372 5.725345 2.166093 6.386458 1.107145 6.985719 7.534335 7.800708 2.189347 2.691364 4.050021 6.132224 5.902859 4.149170 5.142103 5.932595 4.739301 4.746541 4.141086 4.805587 6.105666 3.088612 2.541819 6.469870 0.000000 2.885430 2.841756 4.238489 5.355633 3.319494 5.327850 4.287913 4.946742 3.949928 4.862487 2.193114 6.171882 1.107586 6.043287 7.136480 7.082948 2.173007 2.171183 4.368067 6.290806 5.657642 2.888046 4.294338 6.312608 5.469415 4.624461 4.678470 3.427202 4.758635 2.511453 3.087820 6.551932 1.779555 0.000000 6.412874 4.944072 4.755186 5.591476 4.203502 6.959528 7.031678 3.442307 2.725256 2.173460 7.134715 3.898857 7.212545 1.097898 3.434111 2.173443 8.450383 4.903215 5.493844 5.875470 5.229258 4.858806 4.496120 7.642922 7.520164 6.848630 8.111898 2.971537 2.513944 7.007437 8.192427 4.996636 7.495045 6.335863 0.000000 7.192074 5.979380 4.718259 5.220035 6.270611 6.646719 7.547552 3.459423 5.467695 3.942156 8.449964 2.178059 8.630357 3.436292 1.095877 2.183822 10.140362 6.035838 4.802851 4.678362 5.428402 7.314542 6.380531 7.219813 6.740602 7.823338 8.532760 5.883312 5.937520 8.830033 9.253557 2.502759 8.378791 8.103804 4.344198 0.000000 7.701151 6.263235 5.473542 6.165763 5.989779 7.678752 8.203951 3.945783 4.722309 3.458098 8.712261 3.436647 8.793195 2.178625 2.184163 1.095940 10.180470 6.228954 5.922245 5.993251 6.012551 6.871722 6.165610 8.294455 8.040022 8.215363 9.284382 5.024404 4.800965 8.821367 9.687743 4.343723 8.804535 8.021556 2.504505 2.522092 0.000000 4.239017 4.822000 6.325535 7.070388 4.979939 6.615889 5.206313 7.231973 5.908622 7.085514 2.806893 8.531565 2.201463 8.288148 9.548464 9.441326 1.106877 4.530985 6.512508 8.108872 7.238905 4.126196 5.676266 7.382141 6.820087 5.328990 5.148214 5.489885 6.441589 2.608189 3.022570 8.865853 3.115143 2.554554 8.444498 10.543702 10.371692 0.000000 4.158141 5.097682 6.405665 7.076869 5.732730 6.356892 5.063371 7.537362 6.792371 7.716988 2.832442 8.700448 2.200055 9.007164 9.857466 9.997615 1.106335 4.808835 6.319875 8.023982 7.478132 5.121964 6.384928 7.118445 6.292970 5.499755 4.731352 6.444732 7.512721 3.222139 2.527137 8.818845 2.539165 3.101636 9.352837 10.762930 10.992483 1.786614 0.000000 4.724698 5.187723 6.539731 7.533128 5.700854 7.150878 5.947262 7.382071 6.398962 7.353855 3.519974 8.532943 2.200841 8.490086 9.523884 9.507147 1.105089 4.569744 6.465101 8.462684 7.910316 5.059850 6.574526 8.053950 7.112974 6.344701 5.906651 5.782729 7.107680 3.811750 3.742451 8.791243 2.553987 2.501661 8.718696 10.440242 10.415374 1.786231 1.786555 0.000000 0.8204050 0.2821972 0.2372811 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10164 LenP2D= 33307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.943892772521 -677.065487644371 -0.121594871850 -677.293654307489 -0.228166663118 -677.293642591662 0.000011715827 -677.298069618468 -0.004427026805 -677.298286719408 -0.000217100940 -677.298316399243 -0.000029679836 -677.298318462124 -0.000002062881 -677.298602040501 -0.000283578377 -677.298602693357 -0.000000652855 -677.298602605319 0.000000088038 -677.298602736275 -0.000000130956 -677.298602740843 -0.000000004568 -677.298602741097 -0.000000000255 -677.298602741159 -0.000000000062 -677.298602741149 0.000000000010 -677.298602741 16 6.745601457558e+02 -4.068824198810e+03 1.468696474825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50715718e-01 -1.00483358e-01 3.13591011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000423245 0.005888716 -0.005267954 0.014538924 0.007462351 -0.001712884 0.001825616 0.000261316 0.002590845 -0.000500473 0.002993825 0.000248284 0.001619021 -0.000560585 0.001401405 -0.000426762 0.004567026 0.000486111 0.002896512 0.008489284 -0.006990464 -0.008048388 0.003449425 -0.002003176 -0.002717698 0.001339960 0.001934627 -0.000665099 -0.005112397 0.002821289 0.003838221 -0.005495766 -0.015566345 -0.000954405 0.003966745 -0.002138043 -0.009247452 -0.009039119 0.003079706 0.001664209 -0.002682158 0.002591523 0.006699717 0.009755788 -0.008268564 0.010170498 -0.009978926 0.004663283 -0.006686848 -0.002146750 -0.002814760 -0.004324165 -0.005409767 -0.002583160 -0.003157114 0.003209264 -0.004490944 0.006469272 0.001724991 -0.002484341 0.002474923 -0.003332252 0.006064516 -0.007561443 -0.002882175 0.000712635 0.000313888 0.005448660 0.003849835 -0.001050272 0.006096339 0.004961862 -0.002861173 0.000668985 -0.006247868 0.001077120 -0.001320732 0.014775821 -0.007620005 -0.001230559 -0.001719149 -0.001977028 -0.007828404 -0.002100286 0.002997185 -0.004936723 0.004925609 -0.002807630 -0.006460268 0.013489318 -0.004772969 0.005014899 -0.001420787 -0.002866341 0.005124401 -0.003734277 0.003009155 0.004582612 -0.004604321 0.009155907 0.000771833 0.001220107 -0.000869425 -0.005308161 0.004491442 0.005300635 0.002809182 -0.003463086 0.006314600 -0.002918887 0.000698229 -0.001584583 -0.002722708 0.006807052 -0.007672371 0.002019762 -0.000791193 -0.001570516 -0.006279028 -0.003411896 0.015566345 0.005201447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -677.309562548119 -677.309581641109 -0.000019092990 -677.309647614510 -0.000065973401 -677.309647706217 -0.000000091707 -677.309648066497 -0.000000360280 -677.309648121529 -0.000000055032 -677.309648131252 -0.000000009723 -677.309648131825 -0.000000000573 -677.309648131893 -0.000000000068 -677.309648131852 0.000000000041 -677.309648132 10 6.735941407721e+02 -4.029884734684e+03 1.449822737412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -13.976661 -9.916667 -9.910007 -9.909309 -9.903959 -9.902003 -9.896731 -9.896333 -9.895921 -9.895605 -9.893828 -9.893567 -9.887566 -9.886425 -9.885999 -9.885167 -9.881647 -0.832419 -0.776149 -0.728349 -0.713125 -0.693221 -0.678805 -0.656269 -0.642876 -0.607167 -0.565410 -0.561407 -0.548829 -0.528912 -0.512015 -0.505134 -0.462597 -0.445070 -0.434941 -0.426122 -0.406305 -0.400888 -0.392293 -0.382312 -0.378693 -0.368173 -0.364780 -0.361376 -0.355149 -0.344531 -0.335628 -0.328354 -0.324898 -0.318218 -0.306966 -0.301874 -0.296301 -0.293804 -0.289282 -0.284106 -0.276998 -0.268643 -0.260053 -0.255123 -0.210662 -0.204163 -0.151198 -0.030263 -0.024469 0.074659 0.082917 0.092909 0.095225 0.097741 0.104157 0.107353 0.113668 0.121828 0.128280 0.134185 0.140472 0.142686 0.144927 0.147057 0.152371 0.155976 0.167472 0.168747 0.174787 0.175529 0.183744 0.187247 0.189226 0.195047 0.198703 0.201349 0.204373 0.209690 0.215271 0.217834 0.224548 0.233851 0.238907 0.244472 0.252696 0.255212 0.265178 0.266880 0.272873 0.281689 0.287094 0.289420 0.298821 0.307561 0.315238 0.320124 0.332348 0.338142 0.347241 0.350676 0.358482 0.363933 0.366493 0.380126 0.383460 0.392640 0.393598 0.398502 0.407962 0.410701 0.412732 0.422886 0.429536 0.431495 0.434555 0.450938 0.453379 0.468004 0.472466 0.487703 0.491864 0.501569 0.519769 0.530768 0.533641 0.551689 0.567808 0.577483 0.587499 0.600436 0.619119 0.627923 0.639698 0.662975 0.678387 0.705934 0.729800 0.753636 0.785976 0.808898 0.818022 0.854349 0.868163 0.882757 0.907729 0.926660 0.933557 0.953140 0.961596 0.968211 0.982881 0.988907 1.004400 1.018271 1.028140 1.032918 1.037254 1.056327 1.083026 1.091981 1.108486 1.112491 1.120746 1.142345 1.150266 1.152241 1.181972 1.190541 1.206197 1.213857 1.226949 1.245731 1.260860 1.267134 1.299296 1.324706 1.356846 1.397399 1.444085 1.485984 1.523862 1.567681 1.646301 22.348929 22.513154 22.545902 22.574537 22.592652 22.598601 22.624994 22.637982 22.653191 22.665789 22.693287 22.697642 22.711049 22.726059 22.765347 22.804490 31.597977 22.048452 15.958521 15.958464 15.958157 15.954427 15.954049 15.956554 15.955592 15.955938 15.956773 15.954325 15.954478 15.958167 15.957357 15.956773 15.957336 15.957658 1.654646 1.463326 1.429051 1.379092 1.427519 1.490146 1.599692 1.552391 1.467800 1.468380 1.465108 1.349512 1.371429 1.327924 1.455835 1.222346 1.058010 1.067436 1.059389 1.018291 1.182851 1.186990 1.098980 1.233448 1.156359 1.165549 1.176986 1.145443 1.158938 1.202788 1.232284 1.110897 1.241995 1.306327 1.338091 1.191023 1.140212 1.211495 1.081907 1.312880 1.248800 1.455440 1.436264 1.170580 1.220427 1.709773 1.362099 1.443719 1.073704 1.167082 1.063291 1.176719 1.436837 1.135052 1.146124 1.311615 1.156750 1.221586 1.194554 1.245935 1.071823 1.193754 1.180705 1.043077 1.257956 1.168579 1.173568 1.312312 1.052069 1.297830 1.244997 1.208488 1.318131 1.441825 1.162965 1.319281 1.297855 1.209480 1.507528 1.490781 1.360787 1.411843 1.420802 1.525249 1.208919 1.546554 1.325673 1.409014 1.368672 1.348890 1.551325 1.548544 1.419829 1.528179 1.424592 1.464033 1.540509 1.900183 1.444548 1.884840 1.777760 1.945529 1.766959 1.605029 1.989485 1.887736 1.794186 1.722718 1.822109 2.052224 1.958616 2.208941 2.124596 2.215327 2.188353 1.901688 2.105592 2.099741 2.123042 1.954674 2.208151 2.072487 2.053839 2.287844 1.829547 2.014201 1.960168 1.919669 2.316723 1.967078 1.985989 3.401159 2.119801 1.937750 2.503771 2.023951 2.316192 2.235462 2.146080 2.319021 2.537897 2.852280 2.814340 2.859497 2.832227 2.873726 2.963931 2.889176 2.819566 3.018763 2.961121 2.974732 3.035159 2.666807 2.901295 2.773811 2.813835 2.876043 2.652710 2.687970 2.635710 2.823544 2.719175 2.667847 2.646024 2.712607 2.738907 2.673448 2.680017 2.737437 2.760123 2.801159 2.976997 2.843396 2.808522 2.805514 2.918019 2.821775 2.949250 3.013858 3.322543 3.913447 57.410287 57.409702 57.415071 57.413435 57.403675 57.410154 57.398989 57.408638 57.396865 57.382039 57.370949 57.399114 57.392262 57.390628 57.398150 57.385224 80.070833 6.735941407721D+02 PT2686.500S 2017-09-12T16:53:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.060251 -0.094098 -0.252982 -0.493688 -0.523206 -0.413221 -0.396828 0.320280 -0.576042 0.273676 -0.363709 -0.423575 -0.393254 -0.403403 -0.264299 -0.255737 -0.702869 0.231289 0.235925 0.226236 0.225804 0.221897 0.232613 0.197450 0.208758 0.187004 0.210211 0.228395 0.223953 0.171551 0.209986 0.243524 0.223985 0.212425 0.236983 0.228620 0.228984 0.207791 0.209638 0.220182 0.00000 -9.90200 -9.89673 -9.89633 -9.89592 -9.89561 -9.89383 -9.89357 -9.88757 -9.88643 -9.88600 -9.88517 -9.88165 -0.83242 -0.77615 -0.72835 -0.71313 -0.69322 -0.67880 -0.65627 -0.64288 -0.60717 -0.56541 -0.56141 -0.54883 -0.52891 -0.51201 -0.50513 -0.46260 -0.44507 -0.43494 -0.42612 -0.40631 -0.40089 -0.39229 -0.38231 -0.37869 -0.36817 -0.36478 -0.36138 -0.35515 -0.34453 -0.33563 -0.32835 -0.32490 -0.31822 -0.30697 -0.30187 -0.29630 -0.29380 -0.28928 -0.28411 -0.27700 -0.26864 -0.26005 -0.25512 -0.21066 -0.20416 -0.15120 -0.03026 -0.02447 0.07466 0.08292 0.09291 0.09522 0.09774 0.10416 0.10735 0.11367 0.12183 0.12828 0.13419 0.14047 0.14269 0.14493 0.14706 0.15237 0.15598 0.16747 0.16875 0.17479 0.17553 0.18374 0.18725 0.18923 0.19505 0.19870 0.20135 0.20437 0.20969 0.21527 0.21783 0.22455 0.23385 0.23891 0.24447 0.25270 0.25521 0.26518 0.26688 0.27287 0.28169 0.28709 0.28942 0.29882 0.30756 0.31524 0.32012 0.33235 0.33814 0.34724 0.35068 0.35848 0.36393 0.36649 0.38013 0.38346 0.39264 0.39360 0.39850 0.40796 0.41070 0.41273 0.42289 0.42954 0.43149 0.43455 0.45094 0.45338 0.46800 0.47247 0.48770 0.49186 0.50157 0.51977 0.53077 0.53364 0.55169 0.56781 0.57748 0.58750 0.60044 0.61912 0.62792 0.63970 0.66297 0.67839 0.70593 0.72980 0.75364 0.78598 0.80890 0.81802 0.85435 0.86816 0.88276 0.90773 0.92666 0.93356 0.95314 0.96160 0.96821 0.98288 0.98891 1.00440 1.01827 1.02814 1.03292 1.03725 1.05633 1.08303 1.09198 1.10849 1.11249 1.12075 1.14235 1.15027 1.15224 1.18197 1.19054 1.20620 1.21386 1.22695 1.24573 1.26086 1.26713 1.29930 1.32471 1.35685 1.39740 1.44409 1.48598 1.52386 1.56768 1.64630 22.34893 22.51315 22.54590 22.57454 22.59265 22.59860 22.62499 22.63798 22.65319 22.66579 22.69329 22.69764 22.71105 22.72606 22.76535 22.80449 31.59798 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 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15935 0.83088 0.81998 0.79696 0.89580 0.92656 1.19864 0.04342 0.06690 0.35928 1.17436 0.81402 0.72253 0.62986 0.80793 0.88886 0.89005 -0.00390 0.06704 0.09976 1.17429 0.81394 0.71578 0.67266 0.86249 0.86284 0.90709 0.01317 0.03036 0.18580 1.17431 0.81415 0.72285 0.63719 0.88302 0.86667 0.90321 0.13511 0.14064 0.19945 1.17426 0.81417 0.71812 0.64601 0.88152 0.89546 0.88969 0.14661 0.20350 0.13068 1.17429 0.81419 0.72349 0.62836 0.85692 0.88590 0.91809 0.06258 0.15043 0.18103 1.17433 0.81417 0.73049 0.62937 0.92285 0.81838 0.88689 0.15531 0.05813 0.18733 1.17439 0.81379 0.75048 0.45847 0.90259 0.85910 0.82125 -0.08418 -0.08561 0.06762 1.17425 0.81414 0.72022 0.67044 0.87161 0.89385 0.91016 0.12978 0.17314 0.21088 1.17439 0.81381 0.75232 0.44046 0.90880 0.85668 0.81519 -0.09809 -0.04043 0.09682 1.17435 0.81419 0.73302 0.61882 0.83825 0.87761 0.90748 0.10074 0.10525 0.16050 1.17437 0.81402 0.75168 0.54562 0.91566 0.86981 0.83237 0.03273 0.24143 0.23397 1.17429 0.81426 0.72457 0.61068 0.87581 0.88350 0.89841 0.11196 0.11198 0.17158 1.17437 0.81401 0.74997 0.55755 0.91454 0.87010 0.83261 0.04103 0.22149 0.22776 1.17440 0.81414 0.75268 0.53230 0.92276 0.85896 0.82632 0.09575 0.10384 0.18083 1.17441 0.81415 0.75331 0.53542 0.92851 0.85849 0.81983 0.13478 0.09591 0.13672 1.17426 0.81436 0.72344 0.69211 0.87490 0.90802 0.91712 0.15667 0.21300 0.21983 0.52046 0.25825 0.51367 0.25699 0.51599 0.26056 0.51430 0.26921 0.51550 0.27159 0.51550 0.26204 0.51361 0.29215 0.51243 0.28468 0.51327 0.30730 0.51706 0.28128 0.51125 0.26890 0.51320 0.26545 0.51278 0.32219 0.51576 0.28853 0.51740 0.24734 0.51180 0.27321 0.51619 0.28278 0.51690 0.25314 0.51665 0.25967 0.51659 0.25925 0.51047 0.28223 0.51085 0.27922 0.51110 0.26956 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.097770 -0.090519 -0.238407 -0.476610 -0.500014 -0.395287 -0.377240 0.322100 -0.568465 0.280047 -0.330222 -0.411665 -0.377038 -0.403416 -0.261997 -0.251539 -0.693704 0.221296 0.229344 0.223452 0.216493 0.212910 0.222468 0.194242 0.202887 0.179428 0.201658 0.219853 0.221346 0.165022 0.195707 0.235255 0.214991 0.201032 0.229960 0.223672 0.224163 0.207306 0.209927 0.219336 0.00000 -2.96275866e-01 -7.89326687e-02 2.83414346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7531 -0.2006 0.7204 1.0613 -101.1784 -100.3789 -104.5338 -0.0922 -1.8759 -2.8248 0.8519 1.6515 -2.5034 -0.0922 -1.8759 -2.8248 51.4149 7.5088 -5.0667 12.6752 -1.8251 -8.8333 11.2964 3.4513 0.3848 -14.3072 -4503.6183 -1481.2440 -534.2844 -135.2226 -67.1416 -79.6675 -5.8818 -22.0950 -7.6293 -1022.5809 -889.5693 -326.0785 -38.2092 -1.2897 -9.4071 0 -677.3096481 4.006E-9 1.231E-5 0.633399,1.2278389,-1.861238,-0.068548,-1.3946906,-2.1001647 C01[X(C16H23N1)] -0.2962759 -0.0789327 0.2834143 @ -0.000021363 -0.000019783 -0.000015357 0.000059256 -0.000007035 0.000033054 0.000011851 0.000011177 0.000000771 -0.000008371 0.000007987 0.000004123 -0.000005131 -0.000010065 -0.000017649 -0.000007373 -0.000005014 -0.000006491 -0.000002821 0.000017609 -0.000000251 0.000002978 0.000014277 -0.000004796 -0.000009456 -0.000003593 -0.000014885 -0.000000654 0.000001716 0.000009765 -0.000019073 -0.000022953 -0.000016921 0.000009473 -0.000010363 0.000006832 -0.000007984 0.000021586 0.000014409 0.000001439 0.000021360 -0.000025760 -0.000000531 0.000011403 0.000007586 -0.000010493 0.000009233 0.000002307 0.000003118 -0.000022017 -0.000002556 -0.000014681 0.000002020 0.000001726 -0.000002320 0.000015936 0.000013028 -0.000001884 0.000000105 0.000010705 -0.000005771 0.000004880 -0.000007686 0.000002291 -0.000004707 -0.000006944 -0.000004573 -0.000024385 -0.000006181 -0.000010364 -0.000012130 0.000014854 0.000003371 -0.000002140 0.000010257 -0.000012505 -0.000006915 0.000016039 -0.000008243 -0.000012480 -0.000001581 0.000011937 -0.000002571 0.000008189 0.000005550 -0.000000965 0.000003034 -0.000007983 -0.000014979 0.000003518 0.000004345 0.000004774 0.000011006 -0.000009511 0.000009436 0.000008148 0.000010618 -0.000013833 -0.000014243 0.000018526 0.000009493 -0.000018298 -0.000000138 0.000001196 -0.000001845 -0.000003683 0.000011826 0.000007159 -0.000002486 0.000010621 0.000002115 0.000013496 -0.000006409 -0.000012591 0.000012488 0.000006922 -0.000003715 0.000006656 0.000008778 -0.000010875 206.1778999999999 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178986 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22158.inp" -scrdir="/scratch/" chk=000178986-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 000178986 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000069 0.027970 0.008700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.646166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.1582112398 216 500 216 63 63 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 40 40 40 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 0 206.1778999999999 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490357 0.000000 2.495612 1.553772 0.000000 2.927058 2.569654 1.558298 0.000000 2.586026 1.558079 2.549785 3.202908 0.000000 2.487050 2.968214 2.549271 1.542044 3.813316 0.000000 1.482687 2.494336 2.948571 2.532861 3.190102 1.540784 0.000000 3.859281 2.554848 1.529012 2.543179 2.914679 3.905528 4.361745 0.000000 3.896508 2.532756 3.034824 3.963328 1.544035 4.960585 4.617958 2.573539 0.000000 4.378906 2.912104 2.585781 3.549654 2.562748 4.864197 4.991078 1.424273 1.526804 0.000000 1.483192 2.512818 3.855294 4.370309 3.154989 3.814036 2.465792 5.061561 4.465809 5.305177 0.000000 5.018436 3.853185 2.540472 3.207782 4.327740 4.610850 5.401305 1.419613 3.862265 2.448594 6.306045 0.000000 2.540943 3.062654 4.418114 5.336043 3.786589 4.994107 3.851617 5.408384 4.711338 5.548283 1.543334 6.597859 0.000000 5.795319 4.322631 3.872823 4.721583 3.861363 6.141989 6.378430 2.451739 2.544274 1.418738 6.687619 2.800963 6.825628 0.000000 6.293560 5.008789 3.852881 4.481159 5.206614 5.949410 6.706588 2.470009 4.372009 2.846323 7.504440 1.409887 7.699850 2.439457 0.000000 6.622807 5.199571 4.377702 5.112050 5.017988 6.610739 7.126557 2.849871 3.853940 2.468159 7.670539 2.439748 7.801518 1.410225 1.415023 0.000000 3.888072 4.542450 5.944749 6.776757 5.036377 6.285277 4.992736 6.919347 5.950449 6.946386 2.553939 8.129506 1.544585 8.177865 9.198897 9.222639 0.000000 2.094902 1.108193 2.154640 3.494843 2.156424 3.904581 3.408698 2.816077 2.650414 3.036519 2.696068 4.026098 2.630032 4.333736 5.078649 5.206886 4.129166 0.000000 2.726795 2.155739 1.109672 2.156753 3.481261 2.766990 3.304101 2.160066 3.928350 3.379647 4.059780 2.720389 4.423422 4.550279 4.093837 4.846752 5.952983 2.389768 0.000000 3.922974 3.520975 2.189411 1.106549 4.179565 2.194286 3.500752 2.772011 4.698377 3.957915 5.394974 2.912062 6.281515 4.911071 4.130406 4.994548 7.751234 4.313792 2.475652 0.000000 3.370062 2.878185 2.196296 1.108361 2.932452 2.184826 2.833725 2.769490 3.660100 3.394448 4.664574 3.556115 5.733671 4.487714 4.622315 5.013162 7.110432 3.895450 3.081811 1.772226 0.000000 2.791761 2.201965 3.514312 4.135301 1.106762 4.458581 3.482199 3.973027 2.178049 3.499873 2.800486 5.392308 3.367524 4.700550 6.239417 5.950409 4.371260 2.557020 4.327997 5.171996 3.857185 0.000000 2.940509 2.205812 2.774432 2.857825 1.106145 3.479469 3.000307 3.168592 2.184562 2.927818 3.660773 4.479338 4.601734 4.136749 5.353413 5.211253 5.802643 3.084597 3.821574 3.823391 2.255850 1.779901 0.000000 3.441305 3.970901 3.516142 2.190420 4.583173 1.107302 2.179308 4.723828 5.745872 5.641306 4.628869 5.316923 5.932623 6.845867 6.587568 7.264229 7.128048 4.962727 3.788849 2.558117 2.498376 5.189890 4.026526 0.000000 2.757372 3.367469 2.829127 2.180505 4.524681 1.107437 2.166231 4.235478 5.589981 5.368402 4.049367 4.751443 5.032873 6.627794 6.144427 6.966810 6.320817 4.085384 2.589466 2.507682 3.096960 5.155832 4.388008 1.789453 0.000000 2.174748 2.837311 3.407543 2.841346 2.944713 2.183900 1.120950 4.601176 4.424390 4.979578 2.847712 5.732277 4.320705 6.316329 6.927535 7.178615 5.345416 3.845225 4.038304 3.855205 2.688511 3.126523 2.462621 2.473493 3.089640 0.000000 2.103751 3.424512 3.936962 3.492703 4.169158 2.180616 1.106798 5.404227 5.637374 6.067745 2.597798 6.389351 4.001837 7.464674 7.729134 8.201311 4.901296 4.189865 4.096981 4.343917 3.850487 4.276498 4.015485 2.533501 2.465680 1.786912 0.000000 4.168667 2.858598 3.585865 4.762299 2.171617 5.644321 5.163682 3.157997 1.111157 2.154967 4.484644 4.372192 4.362960 2.943887 4.813808 4.231885 5.503232 2.533477 4.270449 5.503722 4.623096 2.426288 3.081761 6.527994 6.142399 5.087981 6.097811 0.000000 4.753892 3.501548 3.976183 4.658709 2.193262 5.676973 5.301488 3.402040 1.107301 2.168020 5.214842 4.571966 5.539117 2.713272 4.860490 4.096469 6.645279 3.712055 4.944576 5.364920 4.120461 2.571875 2.472164 6.331133 6.425930 4.896442 6.315241 1.771066 0.000000 2.178281 2.881612 4.326989 4.732141 2.932416 4.286851 2.827341 5.375575 4.283767 5.367891 1.121760 6.718358 2.180085 6.704013 7.824986 7.819429 2.813790 3.180947 4.768592 5.821071 4.766780 2.260755 3.335740 4.970602 4.756384 2.755801 3.034788 4.348505 4.827004 0.000000 2.091366 3.428195 4.579325 4.859061 4.149620 3.963501 2.592269 5.920903 5.527132 6.300155 1.108754 7.086913 2.160807 7.701913 8.355234 8.626704 2.705787 3.676264 4.651270 5.831655 5.220678 3.806975 4.493221 4.635245 4.066536 3.076504 2.233664 5.589802 6.256651 1.781906 0.000000 5.113489 4.195447 2.715833 3.142728 4.949398 4.369672 5.379425 2.173566 4.742926 3.439708 6.485742 1.097805 6.822969 3.898748 2.172408 3.433768 8.365677 4.409608 2.538959 2.578680 3.743250 6.006354 5.050586 5.028218 4.299388 5.864070 6.265458 5.240611 5.521664 7.032831 7.134426 0.000000 2.703999 3.248357 4.321316 5.310563 4.327340 4.938121 4.041393 5.360746 5.157372 5.725345 2.166093 6.386458 1.107145 6.985719 7.534334 7.800707 2.189347 2.691363 4.050020 6.132223 5.902858 4.149170 5.142103 5.932595 4.739301 4.746540 4.141086 4.805587 6.105667 3.088612 2.541819 6.469870 0.000000 2.885431 2.841756 4.238489 5.355634 3.319494 5.327850 4.287913 4.946742 3.949928 4.862488 2.193114 6.171882 1.107586 6.043286 7.136480 7.082948 2.173006 2.171183 4.368067 6.290807 5.657642 2.888046 4.294338 6.312608 5.469416 4.624461 4.678470 3.427202 4.758636 2.511453 3.087820 6.551933 1.779555 0.000000 6.412874 4.944071 4.755186 5.591476 4.203501 6.959528 7.031678 3.442307 2.725256 2.173460 7.134715 3.898856 7.212544 1.097898 3.434110 2.173442 8.450383 4.903215 5.493843 5.875470 5.229258 4.858806 4.496120 7.642922 7.520164 6.848630 8.111898 2.971537 2.513944 7.007437 8.192427 4.996636 7.495044 6.335863 0.000000 7.192074 5.979380 4.718260 5.220035 6.270611 6.646719 7.547553 3.459423 5.467696 3.942155 8.449964 2.178059 8.630357 3.436292 1.095878 2.183821 10.140362 6.035838 4.802851 4.678362 5.428403 7.314542 6.380531 7.219814 6.740602 7.823338 8.532760 5.883312 5.937520 8.830033 9.253557 2.502759 8.378791 8.103805 4.344197 0.000000 7.701152 6.263236 5.473542 6.165763 5.989779 7.678753 8.203952 3.945784 4.722310 3.458098 8.712262 3.436647 8.793195 2.178625 2.184164 1.095940 10.180470 6.228955 5.922246 5.993251 6.012552 6.871722 6.165610 8.294456 8.040022 8.215364 9.284382 5.024404 4.800965 8.821367 9.687743 4.343723 8.804535 8.021557 2.504505 2.522092 0.000000 4.239017 4.822000 6.325535 7.070388 4.979940 6.615889 5.206313 7.231973 5.908622 7.085514 2.806892 8.531565 2.201463 8.288147 9.548464 9.441326 1.106877 4.530984 6.512508 8.108872 7.238905 4.126196 5.676266 7.382142 6.820088 5.328990 5.148214 5.489885 6.441589 2.608189 3.022571 8.865853 3.115143 2.554553 8.444498 10.543702 10.371692 0.000000 4.158141 5.097682 6.405664 7.076869 5.732730 6.356891 5.063371 7.537361 6.792371 7.716988 2.832442 8.700448 2.200055 9.007163 9.857466 9.997615 1.106336 4.808835 6.319875 8.023982 7.478131 5.121964 6.384928 7.118445 6.292971 5.499755 4.731352 6.444732 7.512721 3.222139 2.527137 8.818845 2.539164 3.101635 9.352836 10.762930 10.992483 1.786615 0.000000 4.724698 5.187722 6.539730 7.533128 5.700854 7.150878 5.947262 7.382071 6.398962 7.353855 3.519974 8.532942 2.200842 8.490085 9.523883 9.507146 1.105089 4.569743 6.465101 8.462684 7.910315 5.059850 6.574526 8.053951 7.112974 6.344701 5.906651 5.782729 7.107681 3.811750 3.742451 8.791243 2.553987 2.501660 8.718695 10.440242 10.415374 1.786231 1.786555 0.000000 C16H23N 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 0 206.1778999999999 AuxInfo=1/0/N:17,13,16,15,6,14,12,4,9,5,11,7,10,8,3,2,1/CRV:3.3,4.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s3;s5;s8s9;s1;s8;s11;s10;s12;s14s15;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8204050 0.2821972 0.2372812 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= 11026 NPrTT= 55041 LenC2= 10164 LenP2D= 33307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.982706633426 -677.093303838027 -0.110597204601 -677.305426035641 -0.212122197614 -677.304823465414 0.000602570226 -677.308962825267 -0.004139359853 -677.309423402209 -0.000460576942 -677.309451959428 -0.000028557219 -677.309454200230 -0.000002240801 -677.309601749755 -0.000147549525 -677.309602174826 -0.000000425071 -677.309602055865 0.000000118961 -677.309602266686 -0.000000210821 -677.309602271694 -0.000000005008 -677.309602271892 -0.000000000198 -677.309602271939 -0.000000000047 -677.309602271938 0.000000000001 -677.309602272 16 6.735943617861e+02 -4.029884932808e+03 1.449822757510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755440. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.68D+02 8.39D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 5.73D+01 2.04D+00. 120 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.03D-01 5.41D-02. 120 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.15D-05 4.73D-04. 55 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 5.48D-09 6.01D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 7.40D-13 5.28D-08. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 5.23D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.916 -6.535 166.205 -9.889 -15.185 132.069 331.652 -16.128 287.836 -20.989 -49.720 246.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3106.200S 2017-09-12T17:06:18.000+02:00 -13.97665 -9.91667 -9.91001 -9.90931 -9.90396 -9.90200 -9.89673 -9.89633 -9.89592 -9.89560 -9.89383 -9.89357 -9.88757 -9.88642 -9.88600 -9.88516 -9.88164 -0.83242 -0.77615 -0.72835 -0.71312 -0.69322 -0.67881 -0.65627 -0.64288 -0.60717 -0.56541 -0.56141 -0.54883 -0.52891 -0.51202 -0.50513 -0.46259 -0.44507 -0.43494 -0.42612 -0.40630 -0.40089 -0.39229 -0.38231 -0.37869 -0.36817 -0.36478 -0.36138 -0.35515 -0.34453 -0.33563 -0.32835 -0.32490 -0.31822 -0.30697 -0.30187 -0.29630 -0.29380 -0.28928 -0.28411 -0.27700 -0.26865 -0.26005 -0.25512 -0.21066 -0.20416 -0.15120 -0.03026 -0.02447 0.07466 0.08292 0.09291 0.09523 0.09774 0.10415 0.10735 0.11367 0.12183 0.12828 0.13418 0.14048 0.14269 0.14493 0.14706 0.15237 0.15597 0.16747 0.16875 0.17478 0.17553 0.18374 0.18725 0.18922 0.19504 0.19870 0.20134 0.20437 0.20969 0.21527 0.21783 0.22455 0.23385 0.23890 0.24447 0.25269 0.25521 0.26517 0.26688 0.27287 0.28168 0.28710 0.28943 0.29882 0.30757 0.31524 0.32011 0.33235 0.33814 0.34724 0.35068 0.35848 0.36393 0.36649 0.38014 0.38346 0.39263 0.39359 0.39851 0.40795 0.41069 0.41273 0.42288 0.42953 0.43149 0.43456 0.45093 0.45338 0.46800 0.47246 0.48771 0.49188 0.50157 0.51975 0.53077 0.53365 0.55167 0.56783 0.57749 0.58751 0.60043 0.61911 0.62794 0.63970 0.66298 0.67837 0.70595 0.72982 0.75364 0.78600 0.80891 0.81802 0.85436 0.86817 0.88277 0.90774 0.92669 0.93355 0.95315 0.96159 0.96823 0.98289 0.98890 1.00439 1.01826 1.02814 1.03291 1.03725 1.05633 1.08303 1.09198 1.10849 1.11249 1.12075 1.14235 1.15026 1.15224 1.18196 1.19054 1.20619 1.21385 1.22694 1.24572 1.26085 1.26712 1.29929 1.32470 1.35683 1.39739 1.44409 1.48598 1.52386 1.56769 1.64632 22.34893 22.51315 22.54590 22.57454 22.59265 22.59860 22.62500 22.63798 22.65319 22.66579 22.69329 22.69764 22.71105 22.72606 22.76535 22.80449 31.59798 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.097613 -0.090769 -0.237938 -0.476768 -0.500074 -0.395393 -0.377180 0.321866 -0.568424 0.280121 -0.330401 -0.411623 -0.376989 -0.403391 -0.261976 -0.251530 -0.693632 0.221301 0.229242 0.223468 0.216515 0.212925 0.222483 0.194276 0.202904 0.179386 0.201639 0.219841 0.221353 0.165052 0.195740 0.235251 0.214990 0.201037 0.229965 0.223664 0.224165 0.207283 0.209906 0.219326 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 N C C C C C C C C C C C C C C C C -0.097613 0.130532 -0.008695 -0.036785 -0.064666 0.001786 0.003845 0.321866 -0.127230 0.280121 0.030391 -0.176372 0.039039 -0.173425 -0.038311 -0.027365 -0.057116 0.00000 -2.95245331e-01 -6.79705261e-02 2.87406600e-01 2.16915825e+02 -6.53506628e+00 1.66205156e+02 -9.88910670e+00 -1.51846682e+01 1.32069074e+02 -15.0714 -8.8365 -0.0004 -0.0002 0.0007 4.7462 42.0741 57.8378 74.7024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9802 57.8175 74.6550 92.8368 120.9061 165.2043 183.7160 208.6189 220.3453 237.6622 256.1453 290.6619 310.0611 333.4948 347.9841 385.6190 418.3128 450.0425 456.7882 504.9385 526.3490 536.5419 582.9324 620.7051 631.6711 720.3348 734.3098 751.7413 765.4569 782.9280 827.6930 840.4001 847.9264 874.6226 881.4963 885.1181 900.9726 932.0742 948.0590 949.9333 980.6776 984.5028 1019.2836 1023.9873 1039.2403 1044.5188 1056.9986 1092.2315 1099.6152 1112.6728 1121.2669 1125.3745 1133.1439 1161.9992 1169.6626 1173.7295 1185.7931 1201.0592 1206.7532 1216.7501 1231.3002 1248.0875 1259.4311 1263.7231 1288.1651 1297.0199 1304.6359 1313.7834 1318.8183 1326.5743 1339.4407 1341.0289 1346.0941 1350.5524 1378.7958 1381.3638 1386.8361 1395.2143 1438.4044 1453.7867 1457.7721 1464.7126 1471.8570 1476.5931 1479.4753 1482.9027 1486.7397 1487.5728 1494.4919 1588.0117 1612.3788 2832.4928 2846.2899 2951.1652 2968.6404 2972.6602 2979.1489 2980.1523 2984.0361 2989.1719 2991.8835 2994.2778 3015.5716 3016.0713 3034.4558 3036.2562 3047.4919 3051.7629 3069.9868 3075.3709 3106.1374 3110.3370 3132.8759 3155.8112 3.3930 3.4525 1.7116 3.3093 3.1546 2.8370 2.7185 2.4686 1.8527 1.2743 3.5733 2.9729 2.2279 2.9022 3.4523 3.4541 3.1512 2.6519 2.8679 3.8677 3.1315 3.1938 3.7385 2.3510 4.3959 3.1983 2.2627 1.1142 1.6164 2.3087 2.9160 2.0478 1.9342 1.5046 1.4416 1.6705 1.6344 2.2490 2.2324 1.4015 2.4531 1.3201 1.7484 2.2175 2.3637 2.8016 2.0554 2.0736 2.2556 1.8619 1.6370 2.6196 2.1698 1.5435 1.5942 1.1041 1.7634 2.2430 1.5617 1.4305 1.6404 1.2760 1.5230 1.2385 1.3417 1.1846 1.3644 1.3053 1.3896 1.3976 1.4502 1.4690 1.4589 1.4914 2.0799 2.3610 1.3756 1.2944 2.3804 1.0917 1.1360 1.0860 1.0747 1.0723 1.0426 1.0768 1.1388 2.0999 1.0889 6.7831 6.3517 1.0706 1.0710 1.0648 1.0791 1.0364 1.0618 1.0668 1.0641 1.0783 1.0752 1.0705 1.0876 1.0913 1.0993 1.1010 1.1030 1.1025 1.1010 1.0994 1.0863 1.0890 1.0923 1.1004 0.0035 0.0068 0.0056 0.0168 0.0272 0.0456 0.0541 0.0633 0.0530 0.0424 0.1381 0.1480 0.1262 0.1902 0.2463 0.3026 0.3249 0.3165 0.3526 0.5810 0.5111 0.5417 0.7485 0.5337 1.0334 0.9778 0.7188 0.3710 0.5580 0.8338 1.1770 0.8522 0.8193 0.6781 0.6600 0.7711 0.7817 1.1512 1.1822 0.7451 1.3900 0.7538 1.0702 1.3700 1.5041 1.8009 1.3530 1.4575 1.6069 1.3582 1.2126 1.9547 1.6415 1.2279 1.2850 0.8962 1.4609 1.9063 1.3399 1.2478 1.4653 1.1711 1.4233 1.1654 1.3117 1.1742 1.3683 1.3275 1.4240 1.4491 1.5329 1.5565 1.5575 1.6027 2.3297 2.6543 1.5588 1.4846 2.9018 1.3595 1.4224 1.3727 1.3717 1.3775 1.3446 1.3951 1.4831 2.7378 1.4330 10.0783 9.7291 5.0609 5.1120 5.4641 5.6032 5.3958 5.5524 5.5821 5.5827 5.6764 5.6706 5.6550 5.8270 5.8488 5.9637 5.9799 6.0355 6.0498 6.1140 6.1262 6.1752 6.2074 6.3167 6.4567 0.0325 0.0557 0.0226 0.2457 0.1042 0.6141 0.3938 3.0370 1.0018 1.2394 0.1928 0.3219 0.2329 0.6478 1.1293 2.4324 1.8371 7.2862 6.2771 1.9809 0.6040 2.9264 1.6367 1.2895 5.4227 0.8029 24.1763 4.5778 51.6887 1.1812 6.5480 1.3039 11.0169 1.2840 1.5205 2.6676 2.8822 5.4258 13.0531 0.4319 7.5587 0.0674 5.6070 0.7865 10.3905 2.6176 12.6405 14.7118 12.3708 18.6646 6.0236 12.7853 13.7244 8.6267 8.3066 0.5251 12.2192 5.7651 0.2286 1.8279 5.2721 1.5441 5.1723 7.0995 3.2641 13.0427 0.4492 3.7307 1.5166 5.5770 0.3053 3.5171 2.3040 7.4923 5.8394 0.9934 4.3516 11.6639 5.5630 8.4468 4.9351 12.0031 0.8833 0.4261 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