Gaussian 09 GINC-KIMIK2034 CBGUSER 000112449 EM64L-G09RevD.01 9-Aug-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 244.2059999999999 0 1 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3905.inp" -scrdir="/scratch/" chk=000112449.chk nprocshared=4 mem=7GB #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 000112449 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 3 8 9 17 43 44 4 6 21 5 22 23 7 24 25 26 27 28 10 29 30 11 12 13 14 31 32 33 15 34 16 35 18 36 19 37 17 38 17 39 20 40 20 41 42 1.4482 1.4281 1.4269 1.4102 1.0113 1.0112 1.5357 1.5253 1.0959 1.5337 1.0961 1.0984 1.5307 1.0911 1.0977 1.0976 1.094 1.0953 1.521 1.0966 1.0966 1.386 1.3861 1.3867 1.3868 1.0945 1.0946 1.0944 1.3949 1.085 1.3949 1.0846 1.3949 1.085 1.3949 1.0837 1.3947 1.087 1.3949 1.087 1.3947 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 17 17 43 1 1 1 4 4 6 3 3 3 5 5 22 4 4 4 7 7 24 3 3 3 26 26 27 5 5 5 10 10 29 1 1 11 1 1 13 7 7 7 31 31 32 8 8 15 8 8 16 9 9 18 9 9 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 18 18 19 1 1 1 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 43 44 44 4 6 21 6 21 21 5 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 11 12 12 13 14 14 31 32 33 32 33 33 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 19 42 42 118.4042 115.7305 124.8559 120.0376 120.034 119.9228 110.2458 108.6258 112.9492 110.9418 107.8495 106.1766 112.417 112.1705 108.3174 109.8601 108.3172 105.4356 113.2407 112.2713 108.1965 109.003 107.8524 105.9215 108.8129 113.8082 112.211 105.0141 106.2108 110.2379 113.5159 109.4212 109.2056 108.704 108.9026 106.8776 119.3563 119.362 121.2816 119.4218 119.398 121.1802 110.8529 110.8857 110.3497 108.2989 108.1842 108.1728 119.3666 122.594 118.0381 119.3512 122.741 117.88 119.4164 122.4831 118.0069 119.4002 122.0772 118.4907 119.9924 119.3204 120.687 119.9985 119.3266 120.6738 119.9901 120.0002 120.0096 119.994 120.0166 119.984 120.003 120.0111 119.9839 120.0061 119.9957 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 3 3 9 9 3 3 8 8 43 43 44 44 1 1 1 6 6 6 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 29 29 29 30 30 30 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 3 3 8 8 8 8 9 9 9 9 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 6 21 4 6 21 11 12 11 12 13 14 13 14 15 16 15 16 5 22 23 5 22 23 5 22 23 26 27 28 26 27 28 26 27 28 7 24 25 7 24 25 7 24 25 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 2 16 2 16 2 15 2 15 19 42 19 42 18 42 18 42 131.0364 -107.2062 10.3087 -59.8913 61.8661 179.381 137.9827 -41.9535 -30.0057 150.0581 -78.2707 101.7443 90.0048 -89.9802 0.5219 -179.6449 179.6573 -0.5094 -61.9632 62.4344 178.3882 177.6624 -57.9399 58.0139 61.7737 -173.8287 -57.8749 167.3209 -75.9707 50.0839 -71.3478 45.3606 171.4153 45.572 162.2804 -71.6649 -177.7666 58.2594 -58.2703 56.5696 -67.4044 176.0658 -58.1179 177.9081 61.3784 176.8182 55.2009 -61.4661 -57.4403 -179.0575 64.2754 57.1248 -64.4925 178.8405 60.0514 -60.2774 179.8836 -177.9318 61.7394 -58.0997 -61.833 177.8382 57.9991 -179.9329 -0.3617 0.002 179.5732 179.9375 -2.0203 0.0026 178.0448 -179.9697 -3.559 0.0149 176.4257 179.9722 2.0574 -0.0125 -177.9273 -0.0046 179.8741 -179.5953 0.2834 -0.0045 179.6197 -178.1416 1.4826 -0.0063 179.1554 -176.5771 2.5846 0.0013 -179.4917 177.9911 -1.5019 179.8359 0.0027 -0.0411 -179.8743 -179.8313 0.0019 0.5496 -179.6172 -0.0046 179.7032 -179.1666 0.5413 0.0071 -179.7008 179.5002 -0.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12787 LenP2D= 40808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00304 0.00352 0.00360 0.00481 0.00502 0.00617 0.01510 0.01556 0.01564 0.01897 0.01974 0.02105 0.02152 0.02155 0.02156 0.02157 0.02157 0.02159 0.02165 0.02176 0.02190 0.02205 0.02225 0.02230 0.02254 0.02275 0.02705 0.03259 0.03479 0.03550 0.03692 0.04541 0.04795 0.04826 0.04870 0.05335 0.05474 0.05544 0.05615 0.05723 0.06704 0.08356 0.08404 0.08489 0.12203 0.12259 0.12529 0.14540 0.15470 0.15869 0.15943 0.15981 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16008 0.16016 0.16021 0.16075 0.16120 0.16228 0.18457 0.21435 0.21823 0.21839 0.21921 0.21970 0.21993 0.22553 0.23027 0.23244 0.23816 0.24836 0.25031 0.26043 0.29046 0.29229 0.29645 0.30143 0.30342 0.30732 0.33711 0.33829 0.33918 0.34008 0.34062 0.34151 0.34170 0.34277 0.34293 0.34301 0.34396 0.34461 0.34781 0.35027 0.35161 0.35169 0.35257 0.35274 0.35288 0.35441 0.35455 0.35578 0.37528 0.40070 0.42298 0.42341 0.42491 0.42803 0.43706 0.44614 0.45527 0.45750 0.45762 0.46040 0.46391 0.46576 0.47060 0.47345 0.48173 0.49664 0.54030 RFO step: Lambda=-3.54141274D-08. 1 2 0.00061388 0.00000019 0.00000013 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.83384 2.73112 2.67758 2.64172 1.91861 1.91861 2.93361 2.93416 2.09205 2.91758 2.08948 2.09676 2.92075 2.09387 2.10080 2.09048 2.08438 2.08781 2.91732 2.09701 2.09579 2.68415 2.68126 2.70074 2.70629 2.09054 2.09154 2.08940 2.65807 2.07042 2.66232 2.07081 2.66738 2.06280 2.65949 2.06795 2.69525 2.07348 2.69203 2.07341 2.66928 2.07264 2.67588 2.07238 2.06929 2.02983 2.16627 2.08381 2.10866 2.10982 2.06464 1.98462 1.97330 1.81164 1.97466 1.85318 1.84838 1.98347 1.93434 1.87088 1.90295 1.91174 1.85589 1.97043 1.90527 1.91178 1.90812 1.90396 1.86108 1.91798 1.96997 1.92088 1.88013 1.88779 1.88480 1.97027 1.90982 1.90102 1.91297 1.91060 1.85561 2.10821 2.11494 2.05981 2.14946 2.08644 2.04716 1.93440 1.93886 1.94661 1.87852 1.88187 1.88084 2.11611 2.07620 2.09084 2.11600 2.08162 2.08548 2.11043 2.10430 2.06808 2.11500 2.08022 2.08793 2.10568 2.08909 2.08833 2.10527 2.08929 2.08848 2.10848 2.11144 2.06327 2.11629 2.07349 2.09333 2.11240 2.07654 2.09418 2.06504 2.10926 2.10889 2.32318 -1.67706 0.31756 -0.90616 1.37679 -2.91177 2.05511 -1.06264 -1.00312 2.16231 -0.32784 2.79649 2.72346 -0.43538 0.00671 -3.13387 3.13542 -0.00516 -1.00570 1.14438 -3.12051 2.99521 -1.13790 0.88041 0.97517 3.12525 -1.13964 2.92796 -1.25621 0.85080 -1.06730 1.03171 3.13872 0.95560 3.05461 -1.12157 3.13894 1.01291 -1.01889 0.97178 -1.15425 3.09714 -1.05246 3.10470 1.07290 -3.13130 1.01650 -1.00526 -1.00688 3.14093 1.11917 1.02212 -1.11326 -3.13502 1.03749 -1.05008 3.13444 -3.11208 1.08353 -1.01513 -1.08315 3.11246 1.01380 -3.12112 0.02938 -0.00263 -3.13532 3.10267 -0.05314 -0.01572 3.11166 3.11986 -0.05155 -0.00484 3.10693 -3.12890 0.00374 -0.00356 3.12908 0.01602 -3.13908 -3.13454 -0.00647 0.02080 -3.13909 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0.00002 -0.00001 0.00006 0.00002 -0.00005 -0.00002 -0.00003 0.00001 2.83360 2.73110 2.67762 2.64171 1.91862 1.91861 2.93367 2.93416 2.09206 2.91752 2.08952 2.09674 2.92076 2.09388 2.10079 2.09046 2.08438 2.08779 2.91730 2.09700 2.09578 2.68411 2.68127 2.70079 2.70628 2.09054 2.09153 2.08939 2.65805 2.07043 2.66228 2.07081 2.66732 2.06280 2.65951 2.06794 2.69524 2.07347 2.69205 2.07341 2.66931 2.07263 2.67583 2.07238 2.06929 2.02990 2.16630 2.08376 2.10867 2.10983 2.06461 1.98445 1.97355 1.81175 1.97436 1.85335 1.84836 1.98353 1.93414 1.87095 1.90294 1.91182 1.85590 1.97044 1.90525 1.91184 1.90810 1.90393 1.86109 1.91787 1.96994 1.92098 1.88010 1.88782 1.88483 1.97028 1.90981 1.90101 1.91297 1.91061 1.85560 2.10813 2.11498 2.05984 2.14941 2.08653 2.04712 1.93441 1.93886 1.94661 1.87852 1.88187 1.88083 2.11610 2.07614 2.09092 2.11599 2.08156 2.08556 2.11044 2.10424 2.06813 2.11504 2.08023 2.08789 2.10566 2.08913 2.08832 2.10524 2.08934 2.08846 2.10847 2.11141 2.06331 2.11630 2.07355 2.09326 2.11238 2.07653 2.09421 2.06504 2.10919 2.10895 2.32290 -1.67768 0.31710 -0.90572 1.37688 -2.91153 2.05493 -1.06293 -1.00398 2.16135 -0.32854 2.79583 2.72350 -0.43531 0.00665 -3.13388 3.13548 -0.00505 -1.00591 1.14404 -3.12089 2.99508 -1.13815 0.88010 0.97512 3.12507 -1.13987 2.92783 -1.25647 0.85063 -1.06772 1.03117 3.13827 0.95522 3.05410 -1.12198 3.13903 1.01305 -1.01879 0.97210 -1.15388 3.09747 -1.05218 3.10501 1.07318 -3.13117 1.01663 -1.00511 -1.00678 3.14101 1.11928 1.02220 -1.11319 -3.13492 1.03756 -1.05001 3.13451 -3.11201 1.08360 -1.01506 -1.08308 3.11253 1.01387 -3.12125 0.02933 -0.00266 -3.13526 3.10277 -0.05297 -0.01573 3.11171 3.11985 -0.05168 -0.00488 3.10677 -3.12892 0.00369 -0.00355 3.12906 0.01605 -3.13906 -3.13461 -0.00653 0.02085 -3.13911 -3.10656 0.01666 0.00875 3.13738 -3.10351 0.02512 0.00838 3.13788 -3.12419 0.00531 3.13166 -0.01097 0.00357 -3.13905 3.13335 -0.00721 0.01011 -3.13045 -0.00393 3.13578 -3.13242 0.00729 -0.00456 3.13891 -3.13394 0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.002535 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.909217e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 3 8 9 17 43 44 4 6 21 5 22 23 7 24 25 26 27 28 10 29 30 11 12 13 14 31 32 33 15 34 16 35 18 36 19 37 17 38 17 39 20 40 20 41 42 1.4996 1.4452 1.4169 1.3979 1.0153 1.0153 1.5524 1.5527 1.1071 1.5439 1.1057 1.1096 1.5456 1.108 1.1117 1.1062 1.103 1.1048 1.5438 1.1097 1.109 1.4204 1.4189 1.4292 1.4321 1.1063 1.1068 1.1057 1.4066 1.0956 1.4088 1.0958 1.4115 1.0916 1.4073 1.0943 1.4263 1.0972 1.4246 1.0972 1.4125 1.0968 1.416 1.0967 1.095 -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 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 3 3 8 17 17 43 1 1 1 4 4 6 3 3 3 5 5 22 4 4 4 7 7 24 3 3 3 26 26 27 5 5 5 10 10 29 1 1 11 1 1 13 7 7 7 31 31 32 8 8 15 8 8 16 9 9 18 9 9 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 18 18 19 1 1 1 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 43 44 44 4 6 21 6 21 21 5 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 11 12 12 13 14 14 31 32 33 32 33 33 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 19 42 42 116.3008 124.1179 119.3934 120.8171 120.8839 118.2951 113.7103 113.0616 103.7991 113.1398 106.1795 105.9042 113.6446 110.8296 107.1938 109.031 109.5346 106.3347 112.8974 109.1641 109.5371 109.3274 109.0888 106.6318 109.892 112.8709 110.0582 107.7235 108.1623 107.9909 112.888 109.4247 108.9203 109.6048 109.4692 106.3188 120.7913 121.177 118.0181 123.1552 119.5443 117.2935 110.8327 111.0883 111.5325 107.6314 107.8235 107.7642 121.2439 118.9577 119.7965 121.2381 119.268 119.489 120.919 120.5676 118.492 121.1808 119.1877 119.6296 120.6466 119.6962 119.6527 120.623 119.7077 119.6611 120.8068 120.9764 118.2168 121.2545 118.8022 119.9392 121.0315 118.9772 119.9876 118.318 120.8515 120.8304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 3 3 9 9 3 3 8 8 43 43 44 44 1 1 1 6 6 6 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 29 29 29 30 30 30 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 3 3 8 8 8 8 9 9 9 9 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 4 6 21 4 6 21 11 12 11 12 13 14 13 14 15 16 15 16 5 22 23 5 22 23 5 22 23 26 27 28 26 27 28 26 27 28 7 24 25 7 24 25 7 24 25 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 2 16 2 16 2 15 2 15 19 42 19 42 18 42 18 133.1082 -96.0885 18.1948 -51.919 78.8843 -166.8324 117.749 -60.8849 -57.4748 123.8914 -18.7841 160.2274 156.0428 -24.9457 0.3845 -179.5574 179.6462 -0.2957 -57.6224 65.568 -178.7918 171.6129 -65.1967 50.4435 55.8729 179.0634 -65.2965 167.7599 -71.9755 48.747 -61.1519 59.1127 179.8352 54.7517 175.0162 -64.2613 179.8479 58.0355 -58.3781 55.6788 -66.1336 177.4528 -60.3015 177.8861 61.4725 -179.4104 58.2414 -57.5969 -57.69 179.9618 64.1235 58.5632 -63.785 -179.6233 59.4439 -60.1654 179.59 -178.3089 62.0818 -58.1628 -62.0597 178.331 58.0864 -178.8267 1.6832 -0.1507 -179.6408 177.7698 -3.0445 -0.9009 178.2849 178.7548 -2.9539 -0.2774 178.0138 -179.2728 0.2143 -0.2041 179.2831 0.9181 -179.8563 -179.596 -0.3705 1.192 -179.8567 -177.992 0.9594 0.5 179.7593 -177.826 1.4333 0.4782 179.7866 -179.0067 0.3016 179.4275 -0.629 0.2016 -179.855 179.5327 -0.4106 0.5809 -179.3625 -0.2267 179.6676 -179.4777 0.4166 -0.2584 179.8473 -179.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610156 0.000000 1.448169 6.425628 0.000000 2.448385 7.574401 1.535659 0.000000 2.986394 7.334239 2.550878 1.533743 0.000000 2.415528 7.199118 1.525316 2.521756 3.896403 0.000000 4.409990 8.730573 3.924356 2.558945 1.530703 5.079443 0.000000 1.428131 4.182028 2.470701 3.619439 3.789948 3.402659 5.283915 0.000000 1.426929 6.532061 2.434658 2.936874 3.578182 2.918302 4.722295 2.530809 0.000000 5.390058 8.908201 5.101442 3.921573 2.552293 6.406589 1.520951 5.989361 5.773413 0.000000 2.429220 3.704806 3.631590 4.842254 5.089355 4.202309 6.542503 1.385953 2.987470 7.216971 0.000000 2.429432 3.705095 2.935043 3.911302 3.713969 4.091472 5.185086 1.386120 3.718549 5.651621 2.416037 0.000000 2.429623 7.133765 3.163919 3.833296 4.783839 2.945383 5.870159 3.374040 1.386691 7.038022 3.435783 4.686451 0.000000 2.429463 7.135552 3.360269 3.295094 3.495520 4.087723 4.318840 3.373642 1.386848 5.196440 3.836696 4.364110 2.416110 0.000000 3.705042 2.429066 4.789006 6.018531 6.087573 5.394216 7.544546 2.400590 4.362053 8.036819 1.394922 2.789926 4.794868 5.090293 0.000000 3.705111 2.429348 4.284892 5.298414 4.994993 5.308319 6.403143 2.400564 4.891780 6.666760 2.789694 1.394944 5.757472 5.498676 2.416024 0.000000 4.199924 1.410236 5.051643 6.207567 6.048242 5.861348 7.484404 2.771794 5.150541 7.795470 2.415820 2.416072 5.801795 5.802310 1.394734 1.394917 0.000000 3.705352 8.225780 4.426354 4.806729 5.702696 4.139518 6.563982 4.635323 2.401807 7.717221 4.538051 5.961952 1.394887 2.789955 5.831276 6.996724 6.941302 0.000000 3.705115 8.227285 4.568635 4.389420 4.674762 5.016808 5.222899 4.634933 2.401713 6.084746 4.848575 5.711968 2.789673 1.394851 6.076455 6.785296 6.941674 2.416033 0.000000 4.200140 8.721264 5.002276 5.038898 5.657240 5.037978 6.284551 5.151149 2.773211 7.300719 5.142443 6.393396 2.415819 2.416087 6.400671 7.443020 7.446012 1.394744 1.394964 0.000000 2.129748 6.016913 1.095903 2.142650 2.780934 2.111635 4.187112 2.574699 3.389677 5.198271 3.823221 2.532319 4.130890 4.282954 4.742665 3.779982 4.725186 5.449769 5.565801 6.054409 0.000000 2.757640 8.225870 2.197756 1.096120 2.167052 2.783345 2.782825 4.113340 2.674905 4.222540 5.164878 4.670306 3.423366 2.820003 6.450570 6.061782 6.829528 4.137540 3.653923 4.234939 3.073469 0.000000 3.382255 8.285166 2.150564 1.098387 2.148886 2.725548 2.771518 4.475628 3.925832 4.173065 5.722195 4.612601 4.639461 4.345417 6.853357 5.958259 6.953086 5.590002 5.348353 5.898108 2.435714 1.746086 0.000000 2.685713 6.764564 2.818159 2.193440 1.091055 4.244777 2.149667 3.323442 3.153927 2.770355 4.508352 3.346640 4.494473 2.844661 5.468867 4.558780 5.489597 5.358152 4.074419 5.187445 3.153734 2.581282 3.076722 0.000000 3.331328 6.921236 2.758228 2.146821 1.097712 4.155350 2.139684 3.806676 4.254173 2.752432 5.175742 3.347653 5.446681 4.358913 5.995006 4.511986 5.720466 6.507477 5.628507 6.584332 2.536177 3.058260 2.463552 1.747129 0.000000 3.350943 7.799040 2.147355 2.842395 4.224471 1.097612 5.273622 4.229917 3.967813 6.620490 5.114899 4.662511 4.008172 5.052104 6.204614 5.837308 6.515492 5.130182 5.981258 6.014381 2.329960 3.244129 2.604613 4.796211 4.326923 0.000000 2.849790 8.015310 2.206930 2.714909 4.192002 1.093968 5.174105 4.054982 2.808954 6.593939 4.731977 4.918530 2.552230 3.852074 6.028974 6.176469 6.650202 3.482432 4.522224 4.369773 3.046232 2.530826 2.936328 4.513969 4.687847 1.738864 0.000000 2.625774 6.686814 2.188451 3.486049 4.726679 1.095286 6.024583 3.249528 3.164173 7.275011 3.751098 4.038834 2.925690 4.497999 4.845302 5.071328 5.412888 4.176720 5.395909 5.265164 2.550116 3.761176 3.769222 4.923140 4.890083 1.753752 1.795936 0.000000 4.975681 9.370993 4.189015 2.764926 2.159144 5.156656 1.096611 5.901788 5.366409 2.141393 7.212018 5.746434 6.390351 5.138748 8.227519 6.978528 8.126101 7.115279 6.016341 6.950313 4.344301 3.059440 2.524551 3.054913 2.492355 5.124750 5.255494 6.168453 0.000000 4.575861 9.262238 4.240154 2.810229 2.156345 5.242843 1.096562 5.609324 4.547595 2.143910 6.755487 5.753143 5.606753 3.932972 7.858743 7.015777 7.971824 6.084638 4.588536 5.642009 4.744317 2.587885 3.137821 2.501362 3.048167 5.542562 5.113326 6.208773 1.761603 0.000000 5.270955 8.488882 5.281812 4.259498 2.817786 6.662373 2.167136 5.750326 5.554267 1.094531 6.861847 5.465168 6.876164 4.809569 7.621799 6.393264 7.415167 7.491104 5.653896 6.961245 5.451761 4.477720 4.751174 2.591198 3.116117 7.036700 6.836383 7.444290 3.060429 2.500914 0.000000 5.623433 8.609156 5.239612 4.228498 2.820036 6.592827 2.167566 6.037901 6.246283 1.094558 7.314771 5.458531 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-0.0451 0.0454 0.6862 -104.4528 -111.5327 -121.4903 3.2311 -1.3903 1.0288 8.0391 0.9592 -8.9983 3.2311 -1.3903 1.0288 151.1608 -54.2527 -5.3904 15.3489 -14.5322 -44.5312 -12.0377 -13.7780 8.7694 -2.2615 -3811.2352 -2997.9232 -1073.3866 128.5189 -156.2503 165.9578 40.2055 38.8639 47.5906 -1140.0232 -972.5120 -697.4147 53.5177 -9.2786 28.2972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713279 0.000000 1.499603 6.500037 0.000000 2.555576 7.730133 1.552399 0.000000 3.082888 7.608236 2.591549 1.543916 0.000000 2.546336 7.130732 1.552689 2.591378 3.971459 0.000000 4.520290 9.062633 3.969917 2.574772 1.545594 5.162096 0.000000 1.445246 4.268380 2.501626 3.722465 3.942635 3.415370 5.460252 0.000000 1.416917 6.541554 2.576832 3.139701 3.615141 3.345994 4.787342 2.471136 0.000000 5.476620 9.321205 5.166018 3.954169 2.574518 6.506248 1.543780 6.172332 5.716451 0.000000 2.491579 3.739918 3.587634 4.952392 5.328266 4.042585 6.832775 1.420390 3.101169 7.558480 0.000000 2.495000 3.741896 3.127683 4.088134 3.871974 4.269986 5.352401 1.418861 3.596630 5.792118 2.433944 0.000000 2.503035 7.891030 3.065914 3.256923 4.048709 3.400202 4.918235 3.771811 1.429171 6.042210 4.300173 4.918682 0.000000 2.461656 6.310537 3.845944 4.347432 4.431569 4.715008 5.514373 2.883656 1.432109 6.137244 3.231924 3.838299 2.443464 0.000000 3.784708 2.455753 4.776141 6.142793 6.357554 5.229368 7.874349 2.463447 4.441356 8.442647 1.406593 2.816921 5.686877 4.338032 0.000000 3.788549 2.456328 4.434969 5.464743 5.193710 5.400075 6.627055 2.463995 4.808432 6.903595 2.817205 1.408837 6.174914 4.820939 2.446410 0.000000 4.315397 1.397938 5.143158 6.380286 6.324289 5.831898 7.808411 2.870444 5.173324 8.177657 2.461300 2.461473 6.520930 5.048408 1.426266 1.424562 0.000000 3.785090 8.834638 4.465638 4.481368 5.092291 4.753867 5.713926 4.918272 2.471433 6.707678 5.279070 6.059598 1.411515 2.811820 6.603517 7.253220 7.509829 0.000000 3.756812 7.461130 5.029189 5.324296 5.404153 5.759562 6.237603 4.276600 2.473564 6.800282 4.452088 5.224868 2.816868 1.407340 5.486387 6.146501 6.277543 2.428564 0.000000 4.295123 8.666301 5.301495 5.399493 5.706118 5.797342 6.341442 5.143636 2.878813 7.077159 5.362929 6.209395 2.461000 2.457709 6.538536 7.263494 7.426668 1.412522 1.416015 0.000000 2.065515 5.921980 1.107063 2.143198 2.755767 2.139744 4.197921 2.442796 3.396072 5.222113 3.595416 2.606148 4.111342 4.477392 4.540122 3.792876 4.639758 5.500396 5.776298 6.224813 0.000000 2.876576 8.435529 2.203013 1.105706 2.172458 2.898344 2.778621 4.245415 2.953557 4.220769 5.347486 4.842332 2.615472 4.173801 6.646247 6.245422 7.052763 3.674322 4.903778 4.718094 3.078383 0.000000 3.476504 8.345893 2.158566 1.109558 2.181838 2.727156 2.824384 4.534131 4.169901 4.260919 5.728294 4.789446 4.149164 5.431505 6.862885 6.092331 7.040008 5.360839 6.400870 6.390304 2.470453 1.773077 0.000000 2.723962 7.146445 2.818522 2.175904 1.108026 4.300925 2.179491 3.495318 3.014569 2.800031 4.838616 3.479582 3.661920 3.548372 5.853822 4.792395 5.858595 4.580209 4.495776 4.958280 3.082112 2.539187 3.093315 0.000000 3.406728 7.115022 2.828525 2.183462 1.111694 4.223466 2.179120 3.911305 4.253665 2.804613 5.326385 3.482069 4.900135 5.009435 6.172734 4.666122 5.918811 6.034192 6.125969 6.590671 2.533913 3.091853 2.524613 1.780088 0.000000 3.481942 7.712719 2.191676 2.852044 4.236460 1.106234 5.276751 4.255478 4.368983 6.656813 4.946563 4.874592 4.354245 5.748327 6.018358 5.948503 6.475531 5.683762 6.802230 6.796205 2.433338 3.288021 2.535308 4.805298 4.351899 0.000000 2.944074 7.928599 2.226816 2.880392 4.359484 1.103007 5.374275 4.040469 3.275296 6.796723 4.552359 5.068220 2.877235 4.674977 5.842845 6.249601 6.604446 4.092296 5.496711 5.279675 3.089071 2.753383 3.071016 4.623690 4.845821 1.784176 0.000000 2.727262 6.482145 2.192755 3.540882 4.774554 1.104820 6.089608 3.187746 3.591958 7.346263 3.459429 4.134601 3.850325 4.812997 4.533707 5.060578 5.252052 5.158467 5.903019 6.069302 2.499213 3.890556 3.750832 4.963707 4.902606 1.790620 1.786068 0.000000 5.111701 9.622044 4.259003 2.806811 2.181986 5.246719 1.109688 6.063040 5.523727 2.182721 7.435729 5.928966 5.547740 6.408733 8.472793 7.179951 8.383145 6.419288 7.177424 7.197132 4.396157 3.096791 2.600973 3.095401 2.533332 5.128733 5.487560 6.233205 0.000000 4.678805 9.640633 4.245195 2.793550 2.174962 5.301584 1.109043 5.798091 4.633325 2.180488 7.089215 5.922626 4.487852 5.342617 8.238240 7.258010 8.335900 5.074871 5.847222 5.739268 4.726185 2.538700 3.148079 2.529436 3.091268 5.510557 5.285220 6.273814 1.775665 0.000000 5.318630 8.984271 5.317740 4.270664 2.835986 6.744395 2.195868 5.934278 5.388461 1.106268 7.258533 5.575729 5.816441 5.563199 8.107215 6.644037 7.860060 6.348583 6.127194 6.509100 5.437216 4.445643 4.818002 2.608575 3.164587 7.062843 6.998361 7.504478 3.107502 2.543786 0.000000 5.709986 8.966100 5.334329 4.285005 2.845771 6.707189 2.199502 6.198755 6.179509 1.106793 7.603185 5.585317 6.677987 6.602543 8.350116 6.560220 7.912873 7.477548 7.417040 7.835367 5.156320 4.793775 4.483565 3.166501 2.622529 6.773657 7.159530 7.476276 2.550392 3.108400 1.786211 0.000000 6.476021 10.419078 6.104406 4.772953 3.538415 7.358326 2.204249 7.244625 6.619670 1.105663 8.624287 6.896886 6.790751 7.035921 9.535666 8.004922 9.282106 7.334767 7.569045 7.720099 6.212400 4.901913 4.954747 3.815667 3.821472 7.444478 7.566212 8.259759 2.531328 2.528432 1.787485 1.787235 0.000000 2.705707 4.623126 3.808216 5.169410 5.763277 3.953474 7.213541 2.173662 2.940780 8.067683 1.095620 3.426366 3.890242 3.123547 2.170365 3.912823 3.451791 4.746459 4.138456 4.869842 4.078550 5.368388 5.950478 5.278603 5.933832 4.948931 4.226843 3.307116 7.810981 7.320302 7.764423 8.235692 9.091499 0.000000 2.717922 4.622397 3.016756 3.592611 3.067255 4.375803 4.468130 2.175841 3.815105 4.806100 3.428759 1.095824 5.030726 4.162084 3.912445 2.169234 3.449594 6.186170 5.507786 6.408927 2.412228 4.442947 4.239098 2.781473 2.518915 4.840542 5.181918 4.496366 5.025020 5.157067 4.667212 4.522440 5.908999 4.333596 0.000000 2.770737 8.335313 2.782063 2.877656 4.011500 2.753656 4.816432 4.141952 2.195642 6.128988 4.731814 5.256787 1.091586 3.445117 6.137643 6.554291 6.952183 2.157304 3.907613 3.434622 3.887457 2.153379 3.548371 3.925128 4.850320 3.580401 2.020590 3.380949 5.242720 4.395717 6.098401 6.743665 6.829631 4.320511 5.298568 0.000000 2.678845 5.416834 4.140146 4.770090 4.632422 5.146842 5.810855 2.546863 2.185631 6.244946 2.835795 3.242322 3.438397 1.094310 3.682974 4.020557 4.223438 3.906014 2.168158 3.443615 4.521145 4.821340 5.842160 3.684880 4.997381 6.144121 5.313906 5.123806 6.728059 5.817633 5.610202 6.557185 7.210406 3.028616 3.672226 4.359348 0.000000 4.660740 2.696414 5.668158 7.081803 7.387113 5.926462 8.901334 3.452178 5.156797 9.498771 2.170622 3.914124 6.301433 4.963697 1.097237 3.444201 2.187843 7.103702 5.949692 6.968954 5.500819 7.513562 7.793566 6.866349 7.244986 6.730764 6.452568 5.112510 9.502244 9.211683 9.136292 9.434266 10.585946 2.494609 5.009623 6.765226 4.359186 0.000000 4.665842 2.698211 5.153311 6.012353 5.533093 6.197491 6.855483 3.452487 5.710361 6.936476 3.914365 2.172734 7.070318 5.696648 3.444479 1.097203 2.186373 8.151039 6.998831 8.142367 4.382547 6.873978 6.557306 5.194893 4.838244 6.625121 7.102243 5.933143 7.365634 7.600437 6.705236 6.437359 8.011681 5.009979 2.492060 7.428439 4.854626 4.357256 0.000000 4.664469 9.855758 5.110647 4.973004 5.709951 5.184005 6.144866 5.880457 3.454783 7.219320 6.233695 7.034871 2.164965 3.908509 7.580351 8.261392 8.522723 1.096792 3.428130 2.178203 6.195496 4.022309 5.709374 5.338320 6.709882 6.009777 4.347388 5.663242 6.742872 5.378046 6.946377 8.060206 7.730122 5.631002 7.116023 2.460779 5.002744 8.044811 9.158602 0.000000 4.623598 7.561543 5.973081 6.281553 6.194032 6.768198 6.986906 4.903732 3.457646 7.360925 4.952536 5.712905 3.913429 2.163025 5.777997 6.460617 6.504207 3.427771 1.096659 2.181757 6.628342 5.914849 7.376518 5.200198 6.850214 7.817314 6.558471 6.845248 7.984932 6.623864 6.568534 7.948577 8.111459 4.703991 6.034160 5.004253 2.479664 6.155434 7.256208 4.343352 0.000000 5.390092 9.578494 6.373541 6.391299 6.658242 6.817722 7.152219 6.208817 3.973832 7.814991 6.355417 7.256507 3.454436 3.451207 7.473944 8.269611 8.384914 2.186474 2.189404 1.095020 7.311105 5.635864 7.355857 5.902400 7.578677 7.800202 6.224375 7.091194 8.016048 6.454731 7.197681 8.636394 8.364835 5.813140 7.451099 4.335719 4.348152 7.827561 9.136205 2.521482 2.525370 0.000000 6.292494 1.015286 7.142176 8.449975 8.430693 7.631533 9.908994 4.866400 7.019954 10.221256 4.070105 4.563952 8.323813 6.730522 2.671963 3.378043 2.106955 9.198811 7.790169 8.981422 6.640541 9.094850 9.080420 7.941276 7.999755 8.252375 8.368995 6.882357 10.480651 10.431316 9.857494 9.912122 11.321762 4.781825 5.515228 8.786643 5.866407 2.480308 3.710218 10.204207 7.837513 9.846524 0.000000 6.296667 1.015282 6.985968 8.113820 7.844572 7.717823 9.238393 4.868994 7.192912 9.364438 4.564019 4.075387 8.570712 6.963492 3.378559 2.675290 2.107625 9.543912 8.136590 9.372762 6.299700 8.892735 8.682200 7.419718 7.238382 8.218064 8.578014 7.141055 9.770997 9.901663 9.046498 8.903695 10.445285 5.517337 4.783905 9.001097 6.025028 3.708675 2.485325 10.576969 8.211262 10.292633 1.743224 0.000000 0.3704300 0.2297526 0.1807595 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12744 LenP2D= 40290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.246660693007 -808.403776859768 -0.157116166762 -808.669584881774 -0.265808022005 -808.666988346378 0.002596535395 -808.672908114403 -0.005919768024 -808.673534768816 -0.000626654414 -808.673558075243 -0.000023306427 -808.673562259642 -0.000004184398 -808.673907209592 -0.000344949950 -808.673907809877 -0.000000600286 -808.673907645155 0.000000164722 -808.673908035074 -0.000000389919 -808.673908040756 -0.000000005682 -808.673908041224 -0.000000000468 -808.673908041323 -0.000000000098 -808.673908041377 -0.000000000055 -808.673908041 16 8.056413492550e+02 -4.961528965564e+03 1.805992809453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68780580e-01 -1.77486087e-02 1.78646991e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019959226 0.013460230 -0.009452674 -0.005413951 -0.000200583 0.001190285 -0.023011036 -0.005344079 0.008950664 0.000088590 0.011617052 0.000340216 -0.004058430 0.007341046 0.005149184 -0.005686445 0.008666121 0.025569346 -0.000753174 -0.002820856 0.002379334 -0.049214228 -0.010492655 0.004844195 0.027958255 0.016093732 0.008000374 -0.000607199 0.001725071 -0.002023339 0.016699776 -0.016728549 -0.006956545 0.016426757 0.018760465 -0.002161462 -0.001865626 -0.023563480 0.005871625 -0.007683154 0.001002677 -0.017734932 -0.004082635 -0.013207274 -0.002446323 -0.004878887 0.012483648 0.004451783 0.035184794 0.001605114 -0.007406337 -0.002937195 -0.009875984 0.004632876 -0.005734589 0.000763347 -0.009690131 -0.009933565 -0.009381844 -0.004572080 0.008368619 0.000911418 -0.006395239 -0.002531114 -0.007818648 -0.001927802 -0.002799761 0.004147525 0.006215837 0.004103700 -0.007006569 -0.005364402 0.007129497 0.005590128 0.001865889 -0.001181345 0.004252612 0.007772952 -0.002991530 -0.004826514 -0.004190300 0.004220293 -0.003736970 -0.000870411 -0.003926256 0.002120528 0.007094542 -0.006615718 -0.005432656 -0.000984004 0.003115894 -0.001922439 -0.006846421 0.005426672 0.005321605 0.000998375 -0.004952813 0.004913983 -0.003321175 -0.006688082 -0.003075760 0.000892139 -0.006140988 0.002853402 0.000898443 0.004023867 0.003471510 0.003734542 0.003781350 0.007065787 0.000428970 0.004783130 -0.004724553 -0.001620965 0.004302580 0.005318852 -0.000505674 -0.000825340 -0.006085235 0.003205665 -0.003410813 0.001114413 -0.005845419 -0.004361621 -0.004763685 -0.002548219 0.003323699 -0.000940351 -0.001029917 0.003388796 0.001348422 -0.000593464 0.049214228 0.009436505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.704174542191 -808.704193404557 -0.000018862366 -808.704193171197 0.000000233360 -808.704193486050 -0.000000314853 -808.704193502578 -0.000000016528 -808.704193507468 -0.000000004890 -808.704193507654 -0.000000000186 -808.704193507680 -0.000000000026 -808.704193508 8 8.042948700356e+02 -4.902046238062e+03 1.776954715667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006090 -14.004130 -9.947492 -9.931329 -9.931192 -9.925137 -9.898347 -9.897521 -9.897467 -9.897059 -9.888949 -9.887861 -9.884245 -9.883615 -9.882791 -9.881205 -9.880558 -9.880170 -9.879164 -9.874111 -0.854360 -0.837183 -0.757035 -0.746146 -0.717080 -0.687980 -0.670723 -0.664341 -0.654196 -0.636006 -0.625333 -0.571723 -0.556864 -0.548937 -0.538009 -0.524502 -0.508808 -0.496927 -0.474552 -0.470928 -0.459253 -0.435371 -0.419736 -0.402678 -0.394069 -0.389891 -0.386525 -0.375894 -0.372848 -0.367433 -0.365732 -0.355520 -0.349873 -0.349303 -0.337315 -0.335111 -0.328397 -0.322874 -0.311076 -0.303501 -0.299504 -0.298356 -0.287102 -0.280130 -0.273531 -0.273056 -0.268585 -0.263834 -0.235823 -0.220098 -0.206583 -0.179115 -0.142967 -0.034091 -0.021693 -0.015683 0.000373 0.057419 0.080754 0.087236 0.092687 0.099262 0.103051 0.105813 0.108409 0.116291 0.123096 0.128493 0.135679 0.141569 0.147261 0.150205 0.150600 0.153723 0.156685 0.161428 0.162918 0.165533 0.169842 0.176199 0.182597 0.185848 0.191252 0.193685 0.198459 0.203931 0.213796 0.222043 0.224997 0.229798 0.239320 0.243592 0.250436 0.253767 0.262472 0.268587 0.276354 0.276868 0.281698 0.283320 0.293315 0.298407 0.303161 0.308366 0.313769 0.317267 0.328465 0.329891 0.337323 0.345086 0.350141 0.355084 0.356603 0.358619 0.367068 0.368788 0.371171 0.382924 0.386532 0.390871 0.400218 0.403591 0.408883 0.412654 0.421287 0.424157 0.436635 0.437373 0.440866 0.445229 0.449428 0.454619 0.457548 0.473009 0.474232 0.485106 0.490523 0.501163 0.504705 0.511742 0.519271 0.527741 0.538721 0.558658 0.568959 0.586773 0.591833 0.626562 0.628086 0.637686 0.645741 0.651959 0.665878 0.667175 0.676719 0.686904 0.700191 0.715772 0.739335 0.745096 0.756749 0.806989 0.851165 0.871016 0.890732 0.904469 0.909963 0.928489 0.931122 0.956365 0.961513 0.963986 0.973243 0.978562 1.008685 1.010374 1.018914 1.032383 1.036133 1.041916 1.062831 1.066060 1.089876 1.090831 1.096942 1.110545 1.112087 1.137370 1.146538 1.153342 1.168805 1.182427 1.200926 1.205263 1.226385 1.241967 1.246473 1.268788 1.323139 1.329938 1.352400 1.396590 1.424704 1.440544 1.493276 1.511380 1.524719 1.636468 22.299061 22.365834 22.505117 22.555639 22.577720 22.586292 22.590321 22.597007 22.633767 22.637591 22.655460 22.676597 22.676957 22.693649 22.710609 22.728210 22.788640 22.797856 31.494798 31.627783 22.047196 22.046306 15.957958 15.959828 15.957253 15.956115 15.954377 15.954215 15.955415 15.955175 15.955848 15.956005 15.956936 15.954421 15.958783 15.954505 15.956209 15.957918 15.956094 15.957705 1.776614 1.853847 1.544376 1.517609 1.410829 1.409740 1.592884 1.667932 1.617421 1.450065 1.630636 1.430217 1.407952 1.560229 1.462449 1.463078 1.250572 1.379218 1.167120 1.377060 1.446017 1.137919 1.260621 1.004600 1.331744 1.202317 1.173503 1.190163 1.279777 1.190037 1.237141 1.146143 1.236542 1.104919 1.274466 1.103303 1.193092 1.222306 1.086739 1.303553 1.216114 1.237748 1.296488 1.244114 1.333881 1.250457 1.110952 1.352162 1.311253 1.134506 1.137795 1.486881 1.632075 1.329724 1.525918 1.411667 1.602507 1.279513 1.097128 1.181863 1.395731 1.195194 1.150330 1.252251 1.451510 1.184555 1.347144 1.262281 1.483415 1.342885 0.969281 1.139764 1.163618 1.188510 1.110565 1.173536 1.238632 1.300567 1.327533 1.329444 1.148368 1.218011 1.276947 1.150843 1.328597 1.362578 1.153164 1.320700 1.284593 1.159575 1.355670 1.308924 1.439856 1.388916 1.715230 1.366431 1.299813 1.400177 1.310588 1.273616 1.466245 1.488466 1.417514 1.225761 1.393886 1.639021 1.525697 1.483074 1.496705 1.528288 1.663744 1.522608 1.554773 1.635587 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1.17434 0.81407 0.74927 0.53286 0.90392 0.84841 0.87525 0.19260 0.19176 0.10141 1.17432 0.81415 0.74348 0.54273 0.91482 0.89953 0.81880 0.16183 0.08582 0.25889 1.17431 0.81415 0.74264 0.54298 0.90723 0.90340 0.82328 0.13945 0.10348 0.26937 1.17444 0.81413 0.76791 0.31851 0.82478 0.94176 0.78973 -0.06162 -0.23531 0.15536 1.17442 0.81410 0.75374 0.53471 0.88389 0.81986 0.89864 0.18285 0.16707 0.01507 1.17442 0.81412 0.75488 0.52566 0.87171 0.81901 0.91085 0.03927 0.15334 0.15913 1.17437 0.81421 0.74938 0.53104 0.87843 0.84306 0.89456 0.11196 0.21725 0.06197 0.51853 0.26439 0.51428 0.27081 0.51247 0.30277 0.51198 0.26884 0.51372 0.32023 0.51011 0.28001 0.51386 0.27007 0.50965 0.25828 0.51427 0.29670 0.51361 0.28582 0.51063 0.27376 0.51110 0.28288 0.51145 0.27421 0.51437 0.22789 0.51599 0.24081 0.52078 0.25793 0.51493 0.22726 0.51512 0.26873 0.51536 0.26995 0.51738 0.26622 0.51704 0.26529 0.51645 0.26100 0.49587 0.19998 0.49597 0.20049 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.298448 -0.701819 -0.061014 -0.395665 -0.326235 -0.718870 -0.359614 0.361146 0.373407 -0.699355 -0.356668 -0.365660 -0.360727 -0.383902 -0.414369 -0.420289 0.510313 -0.244347 -0.222393 -0.276238 0.217084 0.214911 0.184767 0.219177 0.166045 0.209880 0.216072 0.232073 0.189027 0.200570 0.215608 0.206015 0.214339 0.257745 0.243197 0.221289 0.257804 0.216150 0.214683 0.216406 0.217669 0.222547 0.304146 0.303540 0.00000 1.28254100e+00 5.28527444e-01 1.98992841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2599 1.3434 0.5058 3.5619 -97.1305 -118.4158 -120.6340 0.8998 -8.5477 0.5596 14.9296 -6.3557 -8.5739 0.8998 -8.5477 0.5596 188.9879 -19.2705 10.0997 24.9400 -20.8914 -29.2509 -2.0354 -15.4401 -1.3306 -10.9281 -3777.7324 -2945.5863 -1294.3541 206.5880 -201.1724 191.1116 -128.4516 82.7726 -103.0486 -1158.2170 -1069.4911 -678.8567 -88.5538 17.8295 77.0665 0 -808.7041935 7.879E-9 1.416E-5 11.0997824,-4.7252997,-6.3744828,0.6690116,-6.3550297,0.4160365 C01 [X(C18H24N2)] 1.282541 0.5285274 0.1989928 @ -0.000038641 0.000053635 0.000050342 -0.000010415 0.000000906 0.000006210 0.000064765 -0.000059858 -0.000047240 -0.000014560 0.000019849 0.000000938 0.000002519 -0.000007708 0.000009955 -0.000014526 0.000019745 0.000010309 -0.000000614 0.000004545 -0.000011636 0.000015059 -0.000022198 -0.000000566 0.000014274 0.000008035 -0.000011251 0.000000140 -0.000004913 -0.000000421 0.000001324 0.000017909 0.000008979 0.000027925 0.000011202 -0.000012774 -0.000031925 -0.000015450 -0.000010116 -0.000007995 -0.000009049 0.000000615 -0.000002904 0.000004191 0.000003413 -0.000020872 0.000013654 0.000008265 0.000004607 -0.000015115 0.000009305 0.000010560 0.000016578 0.000013317 -0.000002608 -0.000004313 0.000001851 0.000013469 0.000000455 -0.000016859 0.000003621 0.000001060 0.000013159 -0.000001657 -0.000013844 -0.000008498 -0.000004030 -0.000007851 -0.000006237 -0.000000097 -0.000004910 -0.000005664 -0.000003079 0.000000056 -0.000003850 -0.000006657 0.000003809 -0.000007785 -0.000004775 -0.000000111 -0.000002238 -0.000004595 0.000003085 0.000004775 -0.000001463 -0.000000737 -0.000004962 0.000001300 -0.000000286 -0.000003085 0.000001046 0.000000052 -0.000003022 0.000000048 -0.000001546 -0.000004554 0.000002179 -0.000001382 -0.000005651 -0.000007184 -0.000001153 0.000003294 -0.000008322 -0.000003276 0.000002967 0.000007224 -0.000002649 0.000001215 -0.000001183 0.000000502 -0.000002971 0.000001077 0.000002516 0.000006002 0.000003509 -0.000003346 0.000002897 -0.000000212 -0.000003584 -0.000007749 0.000006440 0.000000485 0.000001781 -0.000000198 -0.000001037 0.000004044 0.000003970 0.000001988 0.000006840 0.000003460 0.000000059 0.000006655 244.2059999999999 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000112449 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31765.inp" -scrdir="/scratch/" chk=000112449-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 000112449 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000179 0.000044 0.042983 0.013085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.020321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.0924375193 248 576 248 73 73 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 44 44 44 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 0 244.2059999999999 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713280 0.000000 1.499602 6.500037 0.000000 2.555576 7.730133 1.552399 0.000000 3.082888 7.608236 2.591549 1.543917 0.000000 2.546335 7.130732 1.552689 2.591378 3.971459 0.000000 4.520290 9.062633 3.969917 2.574773 1.545595 5.162096 0.000000 1.445246 4.268380 2.501625 3.722465 3.942635 3.415369 5.460252 0.000000 1.416917 6.541554 2.576832 3.139701 3.615142 3.345993 4.787342 2.471137 0.000000 5.476619 9.321205 5.166018 3.954169 2.574518 6.506248 1.543780 6.172332 5.716451 0.000000 2.491579 3.739918 3.587634 4.952392 5.328267 4.042584 6.832776 1.420391 3.101169 7.558481 0.000000 2.495001 3.741896 3.127683 4.088134 3.871974 4.269986 5.352402 1.418861 3.596631 5.792118 2.433945 0.000000 2.503034 7.891030 3.065914 3.256923 4.048710 3.400202 4.918234 3.771811 1.429170 6.042210 4.300173 4.918682 0.000000 2.461655 6.310536 3.845943 4.347432 4.431570 4.715007 5.514373 2.883656 1.432109 6.137244 3.231924 3.838299 2.443464 0.000000 3.784709 2.455753 4.776141 6.142793 6.357555 5.229368 7.874349 2.463448 4.441357 8.442647 1.406593 2.816921 5.686877 4.338032 0.000000 3.788549 2.456329 4.434969 5.464743 5.193709 5.400074 6.627055 2.463995 4.808432 6.903595 2.817205 1.408836 6.174914 4.820938 2.446411 0.000000 4.315397 1.397939 5.143158 6.380286 6.324288 5.831897 7.808411 2.870444 5.173324 8.177657 2.461300 2.461473 6.520930 5.048407 1.426266 1.424562 0.000000 3.785090 8.834637 4.465638 4.481368 5.092292 4.753867 5.713926 4.918271 2.471432 6.707678 5.279070 6.059598 1.411515 2.811819 6.603517 7.253219 7.509829 0.000000 3.756812 7.461131 5.029189 5.324297 5.404153 5.759562 6.237602 4.276601 2.473564 6.800282 4.452088 5.224869 2.816868 1.407341 5.486388 6.146501 6.277544 2.428563 0.000000 4.295122 8.666301 5.301496 5.399493 5.706119 5.797342 6.341442 5.143636 2.878813 7.077159 5.362929 6.209396 2.461000 2.457709 6.538536 7.263494 7.426669 1.412522 1.416014 0.000000 2.065515 5.921980 1.107063 2.143199 2.755767 2.139744 4.197922 2.442796 3.396073 5.222114 3.595417 2.606148 4.111342 4.477392 4.540122 3.792876 4.639758 5.500396 5.776299 6.224814 0.000000 2.876576 8.435529 2.203013 1.105706 2.172459 2.898344 2.778621 4.245414 2.953556 4.220770 5.347486 4.842332 2.615472 4.173801 6.646247 6.245421 7.052763 3.674322 4.903778 4.718093 3.078383 0.000000 3.476505 8.345894 2.158566 1.109559 2.181838 2.727157 2.824384 4.534131 4.169901 4.260919 5.728295 4.789447 4.149164 5.431506 6.862886 6.092332 7.040008 5.360839 6.400871 6.390304 2.470454 1.773077 0.000000 2.723962 7.146446 2.818522 2.175905 1.108027 4.300925 2.179491 3.495318 3.014569 2.800030 4.838617 3.479582 3.661920 3.548372 5.853823 4.792395 5.858594 4.580209 4.495776 4.958280 3.082112 2.539187 3.093316 0.000000 3.406728 7.115022 2.828524 2.183462 1.111694 4.223467 2.179120 3.911305 4.253665 2.804613 5.326385 3.482069 4.900135 5.009435 6.172734 4.666121 5.918811 6.034191 6.125969 6.590671 2.533914 3.091853 2.524614 1.780088 0.000000 3.481942 7.712720 2.191677 2.852043 4.236460 1.106235 5.276752 4.255478 4.368983 6.656813 4.946564 4.874592 4.354245 5.748327 6.018359 5.948503 6.475531 5.683762 6.802230 6.796205 2.433338 3.288021 2.535308 4.805298 4.351900 0.000000 2.944074 7.928600 2.226817 2.880392 4.359484 1.103008 5.374275 4.040469 3.275295 6.796722 4.552360 5.068220 2.877235 4.674976 5.842845 6.249601 6.604446 4.092295 5.496711 5.279675 3.089071 2.753382 3.071016 4.623690 4.845821 1.784177 0.000000 2.727261 6.482145 2.192755 3.540881 4.774553 1.104820 6.089608 3.187745 3.591957 7.346263 3.459429 4.134601 3.850325 4.812996 4.533708 5.060577 5.252052 5.158467 5.903019 6.069302 2.499213 3.890555 3.750832 4.963707 4.902606 1.790620 1.786068 0.000000 5.111701 9.622044 4.259003 2.806811 2.181986 5.246719 1.109688 6.063040 5.523726 2.182721 7.435729 5.928966 5.547740 6.408733 8.472794 7.179951 8.383144 6.419287 7.177423 7.197132 4.396158 3.096791 2.600973 3.095400 2.533332 5.128733 5.487560 6.233204 0.000000 4.678805 9.640632 4.245194 2.793550 2.174962 5.301584 1.109042 5.798090 4.633324 2.180488 7.089215 5.922626 4.487852 5.342616 8.238240 7.258009 8.335899 5.074871 5.847222 5.739267 4.726185 2.538700 3.148079 2.529436 3.091268 5.510557 5.285220 6.273813 1.775664 0.000000 5.318630 8.984271 5.317739 4.270664 2.835986 6.744395 2.195867 5.934278 5.388461 1.106267 7.258534 5.575729 5.816440 5.563199 8.107215 6.644036 7.860060 6.348582 6.127194 6.509099 5.437216 4.445643 4.818002 2.608575 3.164587 7.062843 6.998361 7.504478 3.107501 2.543786 0.000000 5.709986 8.966100 5.334329 4.285006 2.845771 6.707190 2.199503 6.198756 6.179509 1.106794 7.603186 5.585317 6.677987 6.602543 8.350117 6.560219 7.912873 7.477548 7.417041 7.835367 5.156321 4.793775 4.483565 3.166501 2.622530 6.773657 7.159530 7.476277 2.550393 3.108400 1.786211 0.000000 6.476021 10.419078 6.104405 4.772952 3.538415 7.358325 2.204248 7.244625 6.619670 1.105663 8.624287 6.896886 6.790750 7.035921 9.535666 8.004921 9.282105 7.334767 7.569045 7.720098 6.212399 4.901913 4.954747 3.815667 3.821471 7.444477 7.566211 8.259758 2.531327 2.528432 1.787484 1.787234 0.000000 2.705708 4.623126 3.808216 5.169411 5.763277 3.953474 7.213541 2.173663 2.940780 8.067683 1.095619 3.426366 3.890243 3.123547 2.170365 3.912823 3.451791 4.746459 4.138457 4.869843 4.078550 5.368388 5.950478 5.278603 5.933833 4.948931 4.226844 3.307116 7.810982 7.320302 7.764424 8.235692 9.091499 0.000000 2.717923 4.622398 3.016755 3.592611 3.067255 4.375803 4.468130 2.175841 3.815105 4.806100 3.428759 1.095824 5.030726 4.162084 3.912446 2.169234 3.449594 6.186170 5.507787 6.408927 2.412228 4.442947 4.239099 2.781473 2.518915 4.840542 5.181918 4.496366 5.025019 5.157067 4.667212 4.522440 5.908999 4.333597 0.000000 2.770736 8.335313 2.782064 2.877656 4.011501 2.753656 4.816432 4.141952 2.195641 6.128988 4.731814 5.256788 1.091586 3.445116 6.137643 6.554290 6.952183 2.157304 3.907614 3.434623 3.887457 2.153379 3.548371 3.925129 4.850321 3.580401 2.020589 3.380949 5.242720 4.395718 6.098401 6.743665 6.829631 4.320511 5.298568 0.000000 2.678845 5.416834 4.140146 4.770090 4.632422 5.146842 5.810854 2.546864 2.185631 6.244946 2.835795 3.242322 3.438397 1.094310 3.682973 4.020557 4.223438 3.906014 2.168159 3.443615 4.521145 4.821339 5.842161 3.684880 4.997381 6.144121 5.313906 5.123806 6.728059 5.817632 5.610202 6.557186 7.210406 3.028616 3.672227 4.359348 0.000000 4.660740 2.696414 5.668158 7.081803 7.387113 5.926461 8.901334 3.452178 5.156798 9.498770 2.170622 3.914124 6.301433 4.963696 1.097237 3.444202 2.187844 7.103702 5.949692 6.968954 5.500819 7.513562 7.793566 6.866349 7.244986 6.730765 6.452568 5.112510 9.502244 9.211682 9.136293 9.434266 10.585946 2.494609 5.009623 6.765226 4.359185 0.000000 4.665842 2.698212 5.153311 6.012353 5.533093 6.197491 6.855483 3.452487 5.710362 6.936476 3.914366 2.172734 7.070318 5.696648 3.444480 1.097204 2.186373 8.151039 6.998832 8.142367 4.382547 6.873978 6.557307 5.194893 4.838244 6.625122 7.102243 5.933143 7.365634 7.600436 6.705236 6.437359 8.011681 5.009979 2.492060 7.428439 4.854626 4.357256 0.000000 4.664469 9.855759 5.110648 4.973004 5.709952 5.184006 6.144866 5.880457 3.454783 7.219320 6.233695 7.034872 2.164965 3.908510 7.580351 8.261392 8.522723 1.096793 3.428130 2.178203 6.195496 4.022309 5.709375 5.338321 6.709883 6.009778 4.347387 5.663242 6.742873 5.378047 6.946377 8.060207 7.730123 5.631003 7.116024 2.460779 5.002744 8.044811 9.158603 0.000000 4.623598 7.561543 5.973081 6.281553 6.194032 6.768198 6.986905 4.903732 3.457646 7.360924 4.952536 5.712905 3.913428 2.163025 5.777997 6.460617 6.504208 3.427770 1.096658 2.181756 6.628342 5.914848 7.376518 5.200198 6.850214 7.817314 6.558470 6.845248 7.984932 6.623863 6.568534 7.948577 8.111459 4.703991 6.034161 5.004252 2.479665 6.155434 7.256209 4.343352 0.000000 5.390091 9.578494 6.373540 6.391298 6.658243 6.817722 7.152218 6.208817 3.973831 7.814991 6.355417 7.256507 3.454436 3.451207 7.473943 8.269610 8.384913 2.186473 2.189403 1.095019 7.311105 5.635864 7.355857 5.902401 7.578677 7.800202 6.224374 7.091193 8.016047 6.454730 7.197681 8.636394 8.364835 5.813140 7.451100 4.335718 4.348152 7.827560 9.136205 2.521482 2.525369 0.000000 6.292495 1.015286 7.142176 8.449975 8.430693 7.631533 9.908994 4.866401 7.019954 10.221256 4.070106 4.563952 8.323813 6.730522 2.671963 3.378044 2.106956 9.198811 7.790170 8.981423 6.640541 9.094850 9.080421 7.941276 7.999755 8.252376 8.368995 6.882358 10.480651 10.431316 9.857494 9.912123 11.321761 4.781826 5.515228 8.786643 5.866407 2.480309 3.710218 10.204208 7.837514 9.846524 0.000000 6.296668 1.015283 6.985968 8.113821 7.844572 7.717823 9.238393 4.868994 7.192913 9.364438 4.564019 4.075387 8.570712 6.963492 3.378559 2.675291 2.107626 9.543912 8.136591 9.372762 6.299700 8.892735 8.682201 7.419718 7.238382 8.218065 8.578015 7.141056 9.770998 9.901663 9.046499 8.903695 10.445285 5.517337 4.783906 9.001097 6.025028 3.708675 2.485326 10.576969 8.211263 10.292633 1.743224 0.000000 C18H24N2 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 0 244.2059999999999 AuxInfo=1/0/N:10,6,7,5,20,18,19,4,13,14,15,16,11,12,3,17,9,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:44NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s1;s1;s7;s8;s8;s9;s9;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3704300 0.2297526 0.1807595 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= 14196 NPrTT= 71368 LenC2= 12744 LenP2D= 40290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.301837376574 -808.435511969679 -0.133674593105 -808.665318648623 -0.229806678944 -808.653520467140 0.011798181483 -808.702440099687 -0.048919632546 -808.704255079506 -0.001814979819 -808.704369935786 -0.000114856281 -808.704405106286 -0.000035170499 -808.704244415808 0.000160690478 -808.704244490200 -0.000000074392 -808.704245176433 -0.000000686233 -808.704245436429 -0.000000259996 -808.704245459900 -0.000000023471 -808.704245461805 -0.000000001904 -808.704245462227 -0.000000000422 -808.704245462289 -0.000000000063 -808.704245462340 -0.000000000051 -808.704245462 17 8.042944851563e+02 -4.902045693839e+03 1.776954525701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410924. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.22D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.66D+01 2.01D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.18D-01 7.95D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.37D-04 1.37D-03. 68 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.22D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.02D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.409 35.891 217.063 15.377 -6.880 168.295 463.671 81.584 401.642 51.075 -14.253 298.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4431.600S Wed Aug 9 05:57:15 2017 -14.00610 -14.00414 -9.94749 -9.93133 -9.93121 -9.92513 -9.89834 -9.89753 -9.89746 -9.89706 -9.88896 -9.88787 -9.88425 -9.88362 -9.88279 -9.88122 -9.88057 -9.88017 -9.87917 -9.87411 -0.85436 -0.83719 -0.75704 -0.74616 -0.71708 -0.68798 -0.67072 -0.66434 -0.65420 -0.63601 -0.62533 -0.57172 -0.55686 -0.54894 -0.53801 -0.52451 -0.50881 -0.49693 -0.47456 -0.47093 -0.45926 -0.43538 -0.41974 -0.40268 -0.39407 -0.38989 -0.38653 -0.37589 -0.37285 -0.36743 -0.36573 -0.35552 -0.34987 -0.34930 -0.33732 -0.33511 -0.32840 -0.32288 -0.31109 -0.30350 -0.29950 -0.29836 -0.28710 -0.28013 -0.27353 -0.27306 -0.26859 -0.26383 -0.23583 -0.22009 -0.20658 -0.17911 -0.14297 -0.03409 -0.02169 -0.01569 0.00037 0.05741 0.08075 0.08723 0.09268 0.09925 0.10305 0.10581 0.10840 0.11629 0.12309 0.12848 0.13567 0.14156 0.14725 0.15020 0.15058 0.15370 0.15667 0.16142 0.16291 0.16553 0.16984 0.17620 0.18260 0.18585 0.19125 0.19364 0.19846 0.20393 0.21378 0.22204 0.22499 0.22979 0.23930 0.24359 0.25042 0.25376 0.26247 0.26856 0.27633 0.27686 0.28169 0.28332 0.29329 0.29837 0.30315 0.30836 0.31374 0.31726 0.32848 0.32988 0.33732 0.34507 0.35014 0.35507 0.35659 0.35861 0.36706 0.36876 0.37116 0.38291 0.38654 0.39088 0.40021 0.40356 0.40887 0.41264 0.42120 0.42412 0.43661 0.43738 0.44080 0.44522 0.44940 0.45456 0.45754 0.47299 0.47422 0.48511 0.49052 0.50116 0.50471 0.51174 0.51927 0.52773 0.53871 0.55862 0.56892 0.58681 0.59182 0.62659 0.62805 0.63767 0.64572 0.65196 0.66589 0.66720 0.67677 0.68691 0.70020 0.71579 0.73934 0.74510 0.75673 0.80701 0.85117 0.87102 0.89073 0.90448 0.90996 0.92849 0.93111 0.95637 0.96153 0.96399 0.97325 0.97856 1.00871 1.01037 1.01894 1.03236 1.03614 1.04190 1.06285 1.06608 1.08987 1.09083 1.09691 1.11054 1.11207 1.13736 1.14653 1.15332 1.16882 1.18243 1.20092 1.20526 1.22637 1.24195 1.24648 1.26878 1.32313 1.32994 1.35237 1.39660 1.42469 1.44051 1.49326 1.51139 1.52473 1.63644 22.29906 22.36583 22.50512 22.55564 22.57771 22.58628 22.59032 22.59701 22.63377 22.63759 22.65545 22.67660 22.67696 22.69365 22.71060 22.72821 22.78864 22.79784 31.49479 31.62778 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.298410 -0.701766 -0.060851 -0.395738 -0.326168 -0.719147 -0.359542 0.361154 0.373109 -0.699387 -0.356562 -0.365792 -0.360665 -0.383874 -0.414329 -0.420261 0.510255 -0.244364 -0.222368 -0.276196 0.217066 0.214907 0.184768 0.219169 0.166036 0.209923 0.216122 0.232141 0.189011 0.200555 0.215613 0.206010 0.214338 0.257757 0.243207 0.221293 0.257873 0.216137 0.214652 0.216418 0.217670 0.222538 0.304150 0.303546 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 N N C C C C C C C C C C C C C C C C C C -0.298410 -0.094070 0.156215 0.003937 0.059037 -0.060961 0.030023 0.361154 0.373109 -0.063425 -0.098805 -0.122585 -0.139372 -0.126001 -0.198192 -0.205608 0.510255 -0.027946 -0.004697 -0.053658 0.00000 -1.17247164e+00 -7.53985638e-01 1.44024704e-01 2.66409475e+02 3.58905109e+01 2.17063376e+02 1.53772159e+01 -6.88021170e+00 1.68295452e+02 -9.8753 -7.2900 -0.0003 0.0003 0.0006 7.6341 19.7410 25.6381 36.0462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1644 24.3323 35.9393 48.3921 60.0417 66.8928 84.7417 116.5045 144.0417 155.2516 177.6075 193.1416 219.0398 222.3946 241.3453 257.6978 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