Gaussian 09 GINC-KIMIK2098 CBGUSER 000115858 EM64L-G09RevD.01 29-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 268.2273999999999 0 1 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4262.inp" -scrdir="/scratch/" chk=000115858.chk nprocshared=8 mem=21GB #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 000115858 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 3 5 6 4 7 8 4 23 24 25 26 9 11 10 12 15 27 28 16 29 30 13 17 14 18 19 31 20 32 14 33 34 35 36 37 38 39 40 21 41 22 42 21 43 22 44 45 46 1.4689 1.418 1.418 1.4575 1.4642 1.4641 1.5233 1.0991 1.092 1.0952 1.0965 1.4096 1.4158 1.4097 1.4158 1.5192 1.0949 1.0973 1.5192 1.0922 1.0971 1.467 1.4108 1.467 1.4106 1.396 1.0869 1.3961 1.0884 1.3369 1.0891 1.0891 1.0944 1.0955 1.096 1.0943 1.0955 1.0962 1.3918 1.089 1.3919 1.089 1.3849 1.0859 1.3851 1.086 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 5 4 4 7 1 1 1 4 4 23 2 2 2 3 3 25 1 1 9 1 1 10 2 2 2 15 15 27 2 2 2 16 16 29 5 5 13 6 6 14 5 5 19 6 6 20 9 9 14 10 10 13 7 7 7 35 35 36 8 8 8 38 38 39 9 9 21 10 10 22 11 11 21 12 12 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 7 8 8 4 23 24 23 24 24 3 25 26 25 26 26 9 11 11 10 12 12 15 27 28 27 28 28 16 29 30 29 30 30 13 17 17 14 18 18 19 31 31 20 32 32 14 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 116.4589 116.4524 125.6745 110.6311 110.6438 110.2623 109.6294 111.2264 108.149 105.6696 115.9857 106.1338 110.3749 109.7349 110.9787 112.7915 106.1305 106.731 122.5921 120.0668 117.3295 122.5999 120.0613 117.3268 111.1881 110.5899 111.9702 105.6395 109.6016 107.598 111.1876 111.6541 112.1235 103.683 110.0097 107.8104 123.9658 119.8827 115.9441 123.9575 119.8858 115.9495 122.1816 121.4847 116.3105 122.182 120.8799 116.8952 127.5694 115.421 116.9919 127.569 115.4237 116.9898 112.517 111.8476 109.4861 109.0853 106.4019 107.2252 112.4778 111.807 109.5999 108.9889 106.4259 107.2715 121.3635 120.4983 118.1378 121.3726 120.5017 118.1253 119.7727 120.0209 120.2059 119.7727 120.0171 120.2088 119.4651 120.2028 120.3313 119.455 120.2153 120.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 5 5 31 31 6 6 32 32 9 9 33 33 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 44 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 23 24 4 23 24 9 11 9 11 10 12 10 12 3 25 26 3 25 26 15 27 28 15 27 28 16 29 30 16 29 30 2 25 26 2 25 26 2 25 26 13 17 13 17 19 31 19 31 14 18 14 18 20 32 20 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 14 33 14 33 21 41 21 41 13 34 13 34 22 42 22 42 21 43 21 43 22 44 22 44 10 34 10 34 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 58.6747 175.1718 -68.6584 -134.1096 -17.6124 98.5573 -147.7792 33.4948 46.3364 -132.3896 147.7805 -33.5158 -46.3343 132.3694 -179.997 55.0954 -62.6218 57.5039 -67.4036 174.8792 57.2812 174.3128 -65.6995 -179.9973 -62.9657 57.0219 -177.2789 -62.0106 59.0973 60.0071 175.2754 -63.6167 178.8354 -58.0191 58.5054 58.8831 -177.9714 -61.447 -58.3619 64.7836 -178.692 6.0975 -179.353 -175.1435 -0.594 178.874 0.6944 0.0822 -178.0974 -6.099 179.3483 175.1639 0.6111 -178.8711 -1.3242 -0.1003 177.4466 -75.0767 48.1232 166.828 164.9106 -71.8895 46.8153 49.2545 172.4544 -68.8408 -74.8426 48.1703 166.9815 165.0459 -71.9412 46.87 49.9784 172.9913 -68.1974 -32.5201 149.0654 152.7348 -25.6797 0.8746 -178.8899 175.8487 -3.9158 32.5091 -149.0703 -152.7428 25.6779 -0.8843 178.8852 -175.8606 3.9088 0.1783 -179.565 178.4466 -1.2967 -0.1673 179.3943 -177.8066 1.7549 0.0073 -178.392 178.4003 0.001 -0.6075 179.7007 179.1624 -0.5294 0.6095 -179.657 -179.1652 0.5682 0.0813 179.7726 179.8241 -0.4845 -0.0838 -179.8169 -179.6445 0.6224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14527 LenP2D= 45641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.67D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00216 0.00424 0.00508 0.00673 0.00833 0.00931 0.01172 0.01436 0.01652 0.01668 0.01733 0.01855 0.01935 0.01991 0.02027 0.02040 0.02045 0.02056 0.02075 0.02082 0.02130 0.02200 0.02204 0.02212 0.02218 0.02231 0.02247 0.02437 0.02491 0.02883 0.04159 0.04464 0.04559 0.05245 0.05540 0.05589 0.05624 0.05676 0.05683 0.05722 0.05742 0.05852 0.09094 0.09515 0.09604 0.09656 0.12368 0.12735 0.12962 0.13047 0.15394 0.15551 0.15878 0.15917 0.15992 0.15994 0.16000 0.16000 0.16000 0.16001 0.16008 0.16026 0.16042 0.16073 0.16097 0.16191 0.18957 0.19863 0.19990 0.20902 0.21555 0.22001 0.22059 0.22626 0.22779 0.23150 0.23536 0.24060 0.24505 0.24690 0.25098 0.26888 0.29056 0.30713 0.31567 0.31894 0.33724 0.33815 0.33945 0.34010 0.34128 0.34141 0.34173 0.34200 0.34225 0.34299 0.34315 0.34494 0.34498 0.34682 0.34771 0.34905 0.34920 0.34931 0.34934 0.35078 0.35086 0.35269 0.35285 0.35293 0.35330 0.35519 0.36272 0.38792 0.39226 0.39607 0.40397 0.40486 0.40996 0.41662 0.42478 0.43370 0.44068 0.44125 0.45450 0.45523 0.46065 0.47091 0.47539 0.48240 0.56109 RFO step: Lambda=-2.48509753D-08. 1 2 0.00111397 0.00000059 0.00000034 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.80500 2.72154 2.72039 2.80675 2.81008 2.81206 2.92602 2.08276 2.10235 2.10448 2.08628 2.70939 2.68255 2.70860 2.68284 2.91106 2.08889 2.11609 2.91177 2.09152 2.11627 2.77826 2.68881 2.77749 2.68867 2.66822 2.06834 2.66862 2.06893 2.58890 2.07708 2.07707 2.08863 2.08610 2.09047 2.08830 2.08627 2.09061 2.66383 2.07296 2.66396 2.07298 2.66941 2.07088 2.66938 2.07069 2.06920 2.06921 2.06381 2.04939 2.09222 1.98300 1.96449 1.97874 1.95532 1.87941 1.97872 1.87582 1.91367 1.85494 1.92351 1.95189 1.91503 1.92803 1.88271 1.86038 2.11278 2.09280 2.07580 2.11517 2.08743 2.07804 1.96838 1.87970 1.94570 1.89331 1.91553 1.85671 1.97459 1.87776 1.94363 1.89406 1.91654 1.85209 2.15567 2.06884 2.05859 2.15458 2.06784 2.06063 2.12025 2.08363 2.07928 2.11854 2.08222 2.08242 2.23632 2.00382 2.03847 2.23548 2.00440 2.03907 1.95198 1.92180 1.92830 1.88355 1.87784 1.89874 1.95412 1.92138 1.92854 1.88201 1.87672 1.89937 2.13107 2.06327 2.08884 2.13049 2.06352 2.08917 2.09284 2.08890 2.10144 2.09250 2.08912 2.10156 2.07726 2.10079 2.10513 2.07851 2.09988 2.10479 1.08722 -3.13695 -1.09006 -2.46774 -0.40873 1.63816 -2.49992 0.57651 1.06545 -2.14130 2.48781 -0.57646 -1.07415 2.14477 -2.45780 1.67352 -0.38707 1.54637 -0.60550 -2.66609 1.29086 -2.90384 -0.87330 -2.72041 -0.63193 1.39862 -2.67868 -0.58680 1.43589 1.32333 -2.86798 -0.84529 -3.07283 -0.90712 1.11995 1.14920 -2.96827 -0.94120 -0.85995 1.30576 -2.95036 -0.07836 3.04881 3.12776 -0.02825 -3.05454 0.07919 0.02327 -3.12618 0.09216 -3.03143 -3.12635 0.03324 3.03549 -0.10086 -0.03043 3.11641 -1.06432 1.02979 3.12759 3.13827 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-0.00037 -0.00030 0.00027 0.00015 0.00026 0.00015 -0.00011 -0.00006 -0.00010 -0.00005 -0.00035 -0.00021 -0.00029 -0.00016 0.00018 0.00011 0.00012 0.00006 -0.00074 -0.00070 -0.00078 -0.00071 -0.00067 -0.00075 -0.00074 -0.00070 -0.00078 0.00046 0.00035 0.00042 0.00049 0.00038 0.00044 0.00042 0.00031 0.00037 -0.00034 -0.00042 -0.00023 -0.00031 -0.00008 -0.00005 -0.00019 -0.00016 0.00036 0.00046 0.00023 0.00032 0.00007 0.00005 0.00020 0.00018 -0.00002 -0.00005 -0.00007 -0.00010 0.00001 0.00004 0.00007 0.00011 0.00002 -0.00007 0.00009 0.00000 -0.00004 -0.00007 -0.00007 -0.00009 0.00005 0.00007 0.00008 0.00009 0.00009 0.00012 0.00013 0.00015 -0.00009 -0.00011 -0.00013 -0.00015 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00009 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 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0.00000 -0.00006 0.00022 0.00031 0.00032 0.00019 0.00028 0.00029 -0.00040 -0.00037 -0.00038 -0.00042 -0.00039 -0.00041 -0.00039 -0.00037 -0.00038 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00005 -0.00006 -0.00001 0.00007 0.00009 0.00003 0.00005 -0.00021 -0.00016 -0.00018 -0.00020 -0.00016 -0.00018 -0.00013 -0.00009 -0.00011 0.00048 0.00045 0.00049 0.00040 0.00037 0.00041 0.00038 0.00035 0.00039 -0.00015 -0.00014 -0.00015 -0.00014 0.00002 0.00002 0.00002 0.00002 0.00016 0.00018 0.00010 0.00013 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00008 0.00002 -0.00005 -0.00008 -0.00001 0.00005 0.00000 -0.00004 -0.00003 0.00004 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00009 -0.00003 0.00009 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00003 -0.00012 0.00010 0.00002 -0.00007 0.00009 -0.00004 0.00000 -0.00001 -0.00011 0.00008 -0.00009 -0.00004 0.00000 0.00003 0.00013 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00007 -0.00005 0.00012 -0.00009 -0.00001 0.00001 0.00001 -0.00005 -0.00014 0.00003 -0.00002 0.00014 -0.00002 0.00002 -0.00007 0.00003 0.00003 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00011 -0.00002 0.00014 -0.00007 -0.00004 0.00012 0.00005 -0.00004 -0.00007 0.00006 0.00002 -0.00002 -0.00015 0.00002 0.00005 -0.00005 0.00008 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00055 -0.00053 -0.00047 -0.00080 -0.00079 -0.00072 -0.00013 -0.00009 0.00011 0.00014 0.00025 0.00016 0.00004 -0.00006 0.00022 0.00027 0.00033 0.00020 0.00025 0.00032 -0.00012 -0.00009 -0.00021 -0.00006 -0.00003 -0.00015 0.00073 0.00084 0.00088 0.00064 0.00074 0.00078 -0.00062 -0.00071 -0.00065 -0.00061 -0.00070 -0.00065 -0.00064 -0.00073 -0.00067 0.00026 0.00015 0.00023 0.00012 -0.00012 -0.00007 -0.00009 -0.00004 -0.00046 -0.00027 -0.00036 -0.00017 0.00025 0.00021 0.00015 0.00011 -0.00095 -0.00086 -0.00096 -0.00092 -0.00083 -0.00093 -0.00087 -0.00078 -0.00088 0.00094 0.00080 0.00090 0.00089 0.00075 0.00086 0.00080 0.00066 0.00076 -0.00049 -0.00055 -0.00038 -0.00045 -0.00006 -0.00003 -0.00016 -0.00014 0.00052 0.00064 0.00033 0.00045 0.00006 0.00003 0.00024 0.00020 -0.00001 -0.00007 -0.00005 -0.00011 -0.00002 0.00003 0.00003 0.00007 0.00006 -0.00005 0.00011 0.00000 -0.00003 -0.00007 -0.00006 -0.00009 0.00007 0.00009 0.00011 0.00013 0.00006 0.00010 0.00012 0.00016 -0.00009 -0.00012 -0.00014 -0.00016 2.80502 2.72149 2.72035 2.80682 2.81010 2.81201 2.92594 2.08275 2.10240 2.10449 2.08625 2.70936 2.68259 2.70859 2.68287 2.91108 2.08891 2.11612 2.91177 2.09153 2.11626 2.77835 2.68878 2.77758 2.68864 2.66821 2.06834 2.66862 2.06893 2.58883 2.07708 2.07707 2.08861 2.08611 2.09046 2.08831 2.08627 2.09060 2.66383 2.07297 2.66397 2.07299 2.66941 2.07088 2.66936 2.07070 2.06919 2.06920 2.06387 2.04936 2.09210 1.98310 1.96451 1.97867 1.95542 1.87937 1.97872 1.87581 1.91355 1.85501 1.92342 1.95185 1.91504 1.92807 1.88284 1.86035 2.11280 2.09282 2.07577 2.11515 2.08750 2.07799 1.96850 1.87962 1.94569 1.89332 1.91554 1.85666 1.97445 1.87779 1.94361 1.89420 1.91652 1.85211 2.15560 2.06887 2.05863 2.15453 2.06789 2.06063 2.12025 2.08364 2.07928 2.11853 2.08229 2.08236 2.23621 2.00379 2.03861 2.23540 2.00436 2.03919 1.95204 1.92176 1.92823 1.88361 1.87786 1.89871 1.95397 1.92140 1.92859 1.88197 1.87680 1.89942 2.13109 2.06323 2.08887 2.13050 2.06347 2.08920 2.09286 2.08884 2.10147 2.09254 2.08904 2.10160 2.07722 2.10079 2.10517 2.07846 2.09989 2.10483 1.08667 -3.13748 -1.09053 -2.46855 -0.40952 1.63744 -2.50005 0.57642 1.06557 -2.14115 2.48806 -0.57630 -1.07411 2.14471 -2.45758 1.67379 -0.38674 1.54658 -0.60524 -2.66577 1.29075 -2.90394 -0.87351 -2.72047 -0.63196 1.39847 -2.67795 -0.58596 1.43677 1.32396 -2.86723 -0.84451 -3.07345 -0.90783 1.11929 1.14859 -2.96897 -0.94185 -0.86059 1.30503 -2.95103 -0.07810 3.04896 3.12799 -0.02813 -3.05466 0.07911 0.02319 -3.12622 0.09171 -3.03170 -3.12670 0.03308 3.03574 -0.10065 -0.03028 3.11652 -1.06526 1.02893 3.12662 3.13735 -1.05164 1.04605 1.11551 -3.07349 -0.97579 -1.08187 1.01127 3.10983 3.11875 -1.07130 1.02727 1.10131 -3.08874 -0.99017 -0.48669 2.76176 2.66935 -0.36538 0.01731 -3.12226 -3.13799 0.00562 0.47648 -2.76790 -2.68323 0.35558 -0.01771 3.11969 3.14108 -0.00471 -0.00623 3.13022 -3.14002 -0.00357 0.01078 -3.12774 -3.13602 0.00865 0.00283 -3.03422 3.03575 -0.00131 -0.00042 -3.13676 3.13912 0.00278 -0.00170 3.13564 -3.13904 -0.00170 -0.00536 3.13097 3.14141 -0.00545 0.00544 -3.13189 -3.13925 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.006163 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.384252e-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 R46 R47 R48 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 3 5 6 4 7 8 4 23 24 25 26 9 11 10 12 15 27 28 16 29 30 13 17 14 18 19 31 20 32 14 33 34 35 36 37 38 39 40 21 41 22 42 21 43 22 44 45 46 1.4843 1.4402 1.4396 1.4853 1.487 1.4881 1.5484 1.1022 1.1125 1.1136 1.104 1.4337 1.4195 1.4333 1.4197 1.5405 1.1054 1.1198 1.5408 1.1068 1.1199 1.4702 1.4229 1.4698 1.4228 1.412 1.0945 1.4122 1.0948 1.37 1.0991 1.0991 1.1053 1.1039 1.1062 1.1051 1.104 1.1063 1.4096 1.097 1.4097 1.097 1.4126 1.0959 1.4126 1.0958 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 5 4 4 7 1 1 1 4 4 23 2 2 2 3 3 25 1 1 9 1 1 10 2 2 2 15 15 27 2 2 2 16 16 29 5 5 13 6 6 14 5 5 19 6 6 20 9 9 14 10 10 13 7 7 7 35 35 36 8 8 8 38 38 39 9 9 21 10 10 22 11 11 21 12 12 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 7 8 8 4 23 24 23 24 24 3 25 26 25 26 26 9 11 11 10 12 12 15 27 28 27 28 28 16 29 30 29 30 30 13 17 17 14 18 18 19 31 31 20 32 32 14 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 118.2475 117.4214 119.8752 113.6176 112.5569 113.3734 112.0319 107.6823 113.3725 107.4768 109.6451 106.28 110.209 111.8351 109.7234 110.4682 107.8713 106.592 121.0533 119.9088 118.9347 121.1901 119.6012 119.063 112.78 107.6991 111.4805 108.4789 109.7518 106.3816 113.1357 107.5875 111.3617 108.5216 109.8098 106.117 123.5105 118.5358 117.9487 123.4484 118.4785 118.0654 121.4812 119.3834 119.1339 121.3832 119.3025 119.3136 128.1319 114.8102 116.7958 128.0835 114.8435 116.8302 111.8405 110.1111 110.4834 107.9193 107.592 108.7897 111.9627 110.0867 110.497 107.8313 107.5283 108.8258 122.1015 118.2167 119.6817 122.068 118.231 119.7005 119.9107 119.6851 120.4036 119.8913 119.6977 120.4107 119.018 120.3665 120.6148 119.0896 120.3143 120.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 5 5 31 31 6 6 32 32 9 9 33 33 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 23 24 4 23 24 9 11 9 11 10 12 10 12 3 25 26 3 25 26 15 27 28 15 27 28 16 29 30 16 29 30 2 25 26 2 25 26 2 25 26 13 17 13 17 19 31 19 31 14 18 14 18 20 32 20 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 14 33 14 33 21 41 21 41 13 34 13 34 22 42 22 42 21 43 21 43 22 44 22 44 10 34 10 34 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 62.2933 -179.7339 -62.4558 -141.3913 -23.4185 93.8596 -143.235 33.0318 61.0461 -122.6872 142.5408 -33.0288 -61.5444 122.886 -140.8213 95.8858 -22.1775 88.6006 -34.6923 -152.7556 73.9611 -166.3779 -50.0362 -155.8677 -36.2068 80.135 -153.4771 -33.6213 82.2704 75.8211 -164.3231 -48.4314 -176.0604 -51.974 64.1682 65.8445 -170.0692 -53.9269 -49.2717 74.8146 -169.0432 -4.4899 174.6841 179.2077 -1.6184 -175.0123 4.5371 1.3334 -179.1172 5.2805 -173.6882 -179.1265 1.9048 173.9209 -5.7788 -1.7434 178.557 -60.9809 59.0025 179.1974 179.8095 -60.2071 59.9879 63.9637 -176.0529 -55.858 -62.0401 57.8958 178.1287 178.6404 -61.4237 58.8092 63.055 -177.0091 -56.7762 -27.8569 158.2691 152.9646 -20.9094 0.9954 -178.8904 -179.7843 0.3299 27.2704 -158.6253 -153.7569 20.3474 -1.0183 178.7433 179.9569 -0.2815 -0.3566 179.3524 -179.9071 -0.198 0.6185 -179.2077 -179.6819 0.4919 0.159 -173.8451 173.929 -0.0751 -0.0223 -179.7193 179.8618 0.1648 -0.1018 179.6535 -179.86 -0.1047 -0.3106 179.3856 179.9825 -0.3213 0.3172 -179.4375 -179.858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732674 0.000000 1.468927 2.447620 0.000000 2.445714 1.457541 1.523286 0.000000 1.418028 4.292891 2.454531 2.932783 0.000000 1.417998 4.775485 2.454418 3.609714 2.523250 0.000000 4.848122 1.464167 3.754885 2.402519 5.178091 5.953049 0.000000 4.199465 1.464100 2.843318 2.402648 4.617739 5.289229 2.402535 0.000000 2.480174 5.398996 3.715064 3.968197 1.409624 3.142291 6.078149 5.888434 0.000000 2.480329 5.879838 3.715133 4.608102 3.142474 1.409727 6.901615 6.551077 3.125882 0.000000 2.454953 4.293127 2.877805 3.205685 1.415753 3.668637 5.123328 4.210477 2.413267 4.473795 0.000000 2.454922 5.128913 2.877679 4.271457 3.668547 1.415827 6.462963 5.449469 4.473571 2.413384 4.539424 0.000000 2.995900 6.012405 4.321440 4.559823 2.539666 3.134158 6.642156 6.754808 1.467019 2.516206 3.794967 4.524458 0.000000 2.995985 6.202354 4.321504 4.810371 3.134282 2.539673 6.977850 7.010959 2.516194 1.467037 4.524526 3.795061 1.336932 0.000000 5.093656 2.461639 4.263018 2.857129 5.483244 6.034942 1.519202 3.759787 6.121651 6.734161 5.762100 6.681131 6.369798 6.628946 0.000000 5.644377 2.461603 4.224843 3.756694 6.135020 6.628817 2.880911 1.519233 7.402103 7.912093 5.688624 6.610615 8.230661 8.431187 4.277461 0.000000 3.757576 6.274699 4.846173 4.922306 2.441073 4.500623 6.783985 6.626012 1.410752 4.438681 2.762725 5.775195 2.439927 3.678097 6.896104 8.122107 0.000000 3.757581 7.014267 4.846076 5.845934 4.500651 2.441083 8.086663 7.670898 4.438580 1.410616 5.775302 2.762807 3.678071 2.439900 7.863043 8.951095 5.666053 0.000000 3.746579 5.366565 4.247132 4.344580 2.461402 4.880225 5.959494 5.209583 2.807336 5.466353 1.396014 5.821968 4.267840 5.255834 6.590658 6.614230 2.398209 6.754824 0.000000 3.746625 6.403794 4.247042 5.588388 4.880232 2.461529 7.718728 6.759823 5.466238 2.807445 5.822077 1.396079 5.255873 4.267990 7.820845 7.831243 6.754818 2.398355 7.037677 0.000000 4.255049 6.270095 5.066805 5.087749 2.837731 5.218639 6.741445 6.346407 2.443639 5.452925 2.405568 6.347772 3.740539 4.914769 7.117080 7.785369 1.391844 6.708942 1.384880 7.444281 0.000000 4.255236 7.245912 5.066880 6.263532 5.218803 2.837953 8.452286 7.766753 5.452934 2.443712 6.348048 2.405811 4.914868 3.740668 8.354878 8.922142 6.709045 1.391940 7.444438 1.385096 7.601982 0.000000 2.129489 2.628686 1.099065 2.105400 3.390648 2.534657 3.985006 3.159888 4.541282 3.786977 3.952176 2.548622 4.886992 4.603941 4.354044 4.289997 5.779280 4.691599 5.332403 3.780092 6.112334 4.699212 0.000000 2.085527 2.778382 1.091972 2.229444 2.772618 3.006257 4.149956 2.575095 4.165956 4.362218 2.721526 3.136111 5.004706 5.075753 4.960116 3.923575 5.135718 5.422856 4.064681 4.504119 5.103180 5.487429 1.751384 0.000000 2.722562 2.098042 2.193682 1.095154 2.636979 4.073030 2.610459 2.710443 3.558486 4.959986 2.622302 4.920674 4.378662 4.927396 3.147895 4.114016 4.251774 6.302072 3.527576 6.270697 4.251409 6.863580 3.051546 2.650238 0.000000 2.624847 2.114473 2.109670 1.096465 3.210781 3.550951 2.689510 3.364329 3.945284 4.291415 3.846681 4.351666 4.190346 4.333455 2.511800 4.568211 4.998380 5.490898 4.929736 5.542638 5.424494 6.029858 2.382930 3.075624 1.758683 0.000000 5.776150 2.114269 4.556601 3.358034 6.187990 6.817475 1.094896 2.685007 7.145815 7.823487 6.061232 7.174237 7.709488 7.985973 2.098476 2.534373 7.852773 8.947126 6.895594 8.389699 7.750165 9.205201 4.633377 4.833982 3.646320 3.661702 0.000000 5.074639 2.133079 4.128091 2.730850 5.103228 6.325870 1.097305 2.659539 5.928176 7.242670 4.834484 6.965189 6.646820 7.182316 2.151872 3.234752 6.418224 8.518994 5.445302 8.284276 6.213228 8.983812 4.604733 4.408859 2.474191 3.148078 1.768997 0.000000 3.866778 2.125244 2.500867 2.694512 4.439959 4.798168 3.366480 1.092211 5.807830 6.150768 4.062409 4.738817 6.679587 6.809657 4.579418 2.070270 6.632819 7.171137 5.188126 6.012185 6.380541 7.119241 2.716741 1.926793 3.143870 3.676383 3.664716 3.693243 0.000000 4.352178 2.134724 3.218707 2.680847 4.424975 5.599299 2.713664 1.097093 5.640185 6.811498 3.732052 5.925064 6.678070 7.129872 4.118369 2.156926 6.162994 8.025999 4.507435 7.290442 5.691264 8.237661 3.829378 2.841560 2.528893 3.713083 3.120985 2.505487 1.769056 0.000000 2.710567 3.848324 2.616261 3.059477 2.189282 3.922772 4.807711 3.449313 3.415744 4.979340 1.086880 4.499044 4.713737 5.275764 5.688074 4.863595 3.847971 6.212766 2.115468 5.833146 3.364097 6.575635 3.647111 2.092311 2.630809 3.934402 5.623475 4.569041 3.184311 2.965769 0.000000 2.700805 4.696098 2.608172 4.084062 3.910514 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9.155868 8.687680 8.360576 2.506387 8.190919 2.524833 9.318932 0.000000 5.385335 8.374823 6.148765 7.421088 6.298517 3.950406 9.212736 9.335232 6.535959 3.465966 7.356672 3.441450 5.908694 4.658482 8.662559 10.071259 7.771516 2.178187 8.464379 2.183770 8.655670 1.094980 5.644831 6.593923 7.996592 7.250770 10.097374 9.686299 8.895372 10.165014 7.488105 4.341495 6.710560 4.718149 7.842442 8.423452 9.525022 10.671272 9.447855 10.840930 8.187967 2.505916 9.325152 2.524571 9.633621 0.000000 0.3269622 0.2018313 0.1516412 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= 261 261 261 261 262 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14392 LenP2D= 45131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 260 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.358865403576 -884.479544155139 -0.120678751563 -884.671918524283 -0.192374369145 -884.014742152555 0.657176371728 -884.676725228188 -0.661983075633 -884.755795986390 -0.079070758201 -884.756071500085 -0.000275513695 -884.756136501056 -0.000065000971 -884.756142215468 -0.000005714413 -884.756302566861 -0.000160351392 -884.756303033159 -0.000000466298 -884.756302860358 0.000000172800 -884.756303246971 -0.000000386613 -884.756303254520 -0.000000007548 -884.756303255019 -0.000000000500 -884.756303255119 -0.000000000100 -884.756303255139 -0.000000000020 -884.756303255 17 8.813676406247e+02 -5.576853171361e+03 2.049668293398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.10555783e-01 -1.20162434e-01 8.31004180e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004767856 0.010960265 -0.011734689 0.002564202 0.007496135 0.002690032 -0.007011389 -0.000234117 -0.000397725 -0.003839502 0.003923618 0.001328499 -0.004444267 -0.000932568 0.012704014 -0.004427333 -0.002436428 0.011527844 0.001114072 0.013927531 -0.013706420 0.009256166 0.018491684 0.006693770 -0.009699859 -0.007234216 -0.016055576 -0.011406950 -0.005100034 -0.016285746 0.004316865 0.007017237 0.007612765 0.010097404 -0.000795839 0.007742761 0.011442118 -0.015963789 0.000689495 -0.006558866 0.018484759 -0.001083258 0.002249871 -0.005189368 -0.012083194 0.012828215 -0.001691494 0.006884994 -0.000905466 -0.001980034 -0.000912087 -0.001903927 0.000107136 -0.001271884 0.008732548 0.003647866 0.007376460 0.007601935 0.006370358 0.006972261 -0.005128804 -0.018572382 -0.002584856 -0.017434136 0.006165682 -0.003541541 -0.004891833 0.001524642 -0.000854876 0.008967257 -0.001202414 0.007212683 -0.002090800 -0.014803016 0.002782494 -0.000263226 0.002131922 -0.003743858 0.003907479 0.002903422 0.006509888 0.003501874 -0.014644491 0.003274226 -0.010111081 -0.000353279 0.000397266 0.001209541 -0.015002417 0.003360542 0.002208300 0.006518554 0.000564816 0.005448278 -0.001477448 0.001284088 -0.001317625 -0.006143183 -0.003117326 -0.005601088 0.002072548 -0.003629530 -0.005366505 -0.002649806 -0.002382485 -0.002698890 0.005141878 0.001458216 0.005091588 -0.001156743 -0.004750186 0.005814768 -0.000653865 -0.003222618 -0.002215266 0.004237585 -0.003694393 0.001902296 0.000126728 0.006839224 -0.004237765 0.000730434 -0.004928772 -0.001572013 -0.004256325 -0.004733546 0.004710408 -0.001564963 0.004485662 0.001201626 0.005131807 0.004031513 -0.000119248 -0.006818496 0.000410909 -0.005688830 0.003744924 -0.000119853 0.018572382 0.006968398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.779543274519 -884.779550501513 -0.000007226994 -884.779550461475 0.000000040038 -884.779550524850 -0.000000063375 -884.779550527634 -0.000000002784 -884.779550528593 -0.000000000959 -884.779550528734 -0.000000000141 -884.779550528694 0.000000000040 -884.779550529 8 8.800373283563e+02 -5.517531414632e+03 2.020906981977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013312 -13.981716 -9.944494 -9.943680 -9.922546 -9.916627 -9.914407 -9.913513 -9.912757 -9.912012 -9.905566 -9.904783 -9.904308 -9.903991 -9.903443 -9.902293 -9.901865 -9.900792 -9.900288 -9.899428 -9.880530 -9.878152 -0.865749 -0.829070 -0.777136 -0.767298 -0.724051 -0.686428 -0.685310 -0.682878 -0.681865 -0.655830 -0.643087 -0.618434 -0.580502 -0.571097 -0.556129 -0.541690 -0.537240 -0.514641 -0.512526 -0.498275 -0.460091 -0.451507 -0.433053 -0.430371 -0.427060 -0.416085 -0.413219 -0.395634 -0.392195 -0.391923 -0.388332 -0.378244 -0.376285 -0.373785 -0.362962 -0.341467 -0.338854 -0.337798 -0.331386 -0.329558 -0.322954 -0.314016 -0.312083 -0.309585 -0.306938 -0.303412 -0.302241 -0.292404 -0.288317 -0.283388 -0.268442 -0.249713 -0.231932 -0.219871 -0.197293 -0.162318 -0.151623 -0.073736 -0.034374 -0.032420 -0.020272 0.027786 0.068229 0.083676 0.088109 0.092605 0.097400 0.101991 0.104275 0.110542 0.115439 0.118939 0.121773 0.125480 0.133962 0.136865 0.140242 0.141090 0.142735 0.147215 0.151272 0.156934 0.163535 0.168088 0.172660 0.174338 0.179076 0.187105 0.188629 0.190812 0.195311 0.195872 0.199065 0.208456 0.220491 0.224366 0.226086 0.228316 0.236753 0.238599 0.244673 0.247777 0.255140 0.263839 0.266625 0.275204 0.279482 0.286263 0.291006 0.297935 0.305751 0.308856 0.310006 0.314229 0.319102 0.322894 0.326560 0.332911 0.338912 0.344118 0.347781 0.359475 0.362434 0.366675 0.368273 0.373545 0.376083 0.383039 0.386659 0.388492 0.396195 0.397083 0.403334 0.405906 0.407230 0.418310 0.422448 0.428156 0.432537 0.437959 0.444495 0.449476 0.452990 0.458138 0.461923 0.466317 0.478708 0.495386 0.497704 0.509641 0.514368 0.524264 0.540391 0.552965 0.558405 0.559491 0.583627 0.588303 0.598062 0.603680 0.623220 0.629128 0.643794 0.647607 0.651743 0.673238 0.695318 0.711723 0.717162 0.722688 0.741693 0.757360 0.781174 0.783787 0.814031 0.849900 0.866226 0.889521 0.903707 0.909317 0.911411 0.928986 0.931785 0.942295 0.946269 0.957172 0.973469 0.977799 0.989809 0.998243 1.013636 1.017382 1.020815 1.023449 1.033300 1.037185 1.062359 1.081411 1.101304 1.105018 1.121060 1.125584 1.140451 1.145275 1.153219 1.162878 1.192445 1.203719 1.205420 1.213659 1.216134 1.243862 1.273455 1.296534 1.311837 1.324731 1.343956 1.373889 1.429511 1.437524 1.474169 1.500165 1.562578 1.600732 22.271589 22.417510 22.508102 22.510960 22.555729 22.563336 22.581190 22.585580 22.589963 22.592378 22.636632 22.650538 22.661178 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0.51634 0.27222 0.51634 0.27198 0.51221 0.27448 0.50919 0.26491 0.50954 0.28459 0.51230 0.27879 0.50907 0.26573 0.50951 0.28454 0.51667 0.24827 0.51669 0.24986 0.51622 0.25739 0.51613 0.25791 0.51617 0.25451 0.51623 0.25465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277340 -0.102187 -0.434990 -0.386265 0.222857 0.168331 -0.327744 -0.326833 0.374852 0.382818 -0.336226 -0.327537 -0.351520 -0.344425 -0.672203 -0.673724 -0.409577 -0.404857 -0.246947 -0.249885 -0.271292 -0.269797 0.256248 0.193413 0.232106 0.220555 0.203088 0.189590 0.204124 0.191225 0.237136 0.249445 0.211434 0.211684 0.213314 0.225891 0.205872 0.208905 0.225198 0.205955 0.235068 0.233448 0.226388 0.225968 0.229323 0.229114 0.00000 4.61397271e-01 -1.16943884e-01 -3.77578068e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1728 -0.2972 -0.0960 1.2136 -124.4451 -125.1335 -128.5185 -2.2194 6.6928 1.9929 1.5873 0.8989 -2.4862 -2.2194 6.6928 1.9929 -51.7099 -26.0323 1.6874 -47.2875 13.4875 -31.3441 -9.8797 -6.0777 16.4582 -17.3683 -5842.3579 -3045.0555 -1320.6901 -224.2355 23.5803 -159.9100 284.6377 -16.0741 268.7304 -1516.0371 -1185.2665 -743.7905 80.6217 -6.3516 -48.0086 0 -884.7795505 7.714E-9 1.281E-5 1.1801054,0.6682934,-1.8483988,-1.6501027,4.9759474,1.4816411 C01 [X(C20H24N2)] 0.4613973 -0.1169439 -0.0377578 @ -0.000011162 -0.000005522 0.000012126 0.000049231 -0.000000945 0.000021444 0.000000380 0.000006806 -0.000026454 -0.000037901 0.000014422 0.000004244 -0.000020368 0.000028447 -0.000033929 0.000028370 -0.000030746 -0.000004839 -0.000008849 0.000014288 0.000007979 -0.000022815 0.000001388 -0.000020374 0.000013650 -0.000015487 0.000030292 -0.000015870 0.000028802 0.000020691 0.000010344 -0.000015862 0.000012118 -0.000004489 0.000013485 0.000008157 -0.000026298 0.000033831 -0.000030897 0.000013150 -0.000046995 -0.000006780 -0.000012809 0.000008226 -0.000016671 0.000001806 -0.000004082 0.000007548 0.000001403 0.000005523 0.000004839 0.000005043 -0.000003438 0.000008595 -0.000006963 0.000003434 -0.000006529 -0.000006252 -0.000010308 -0.000002355 0.000004859 -0.000005477 -0.000001506 -0.000001029 0.000008438 0.000002533 0.000002590 -0.000006142 -0.000000441 0.000008923 -0.000008521 0.000011374 0.000003666 -0.000007467 0.000006803 0.000004925 -0.000010434 0.000011943 0.000002589 -0.000004116 0.000000719 0.000003143 -0.000006045 -0.000004267 -0.000008024 -0.000003027 -0.000004930 0.000004534 -0.000000184 -0.000001836 0.000001591 0.000002962 -0.000001428 -0.000000341 0.000001323 0.000001438 0.000008682 -0.000003036 0.000001069 0.000000567 0.000010708 -0.000000107 0.000008132 0.000000598 -0.000000538 0.000000355 0.000002683 -0.000001260 0.000001125 0.000003050 0.000006998 -0.000003825 0.000003352 -0.000009050 0.000001604 0.000000125 -0.000000394 -0.000000513 -0.000000252 -0.000006407 -0.000001861 0.000001279 -0.000004793 0.000000246 -0.000003527 -0.000000180 0.000006163 0.000000526 -0.000002501 0.000006021 0.000000885 0.000003942 -0.000003084 0.000001191 -0.000002536 -0.000000640 -0.000004156 0.000006150 268.2273999999999 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000115858 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24371.inp" -scrdir="/scratch/" chk=000115858-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 000115858 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000064 0.080788 0.025468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.8076159636 268 624 268 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.810243 0.000000 1.484341 2.488452 0.000000 2.514968 1.485266 1.548383 0.000000 1.440175 4.424112 2.510149 3.085640 0.000000 1.439569 4.921396 2.498752 3.741937 2.492362 0.000000 4.922851 1.487029 3.725586 2.487361 5.560838 5.959956 0.000000 4.513135 1.488079 3.258153 2.473066 4.788935 5.737782 2.486238 0.000000 2.501997 5.511375 3.754873 4.076338 1.433749 3.158152 6.449242 5.952234 0.000000 2.502787 6.022118 3.743655 4.723424 3.163744 1.433328 6.884566 6.938894 3.184366 0.000000 2.475473 4.418408 2.941329 3.380245 1.419545 3.597200 5.695239 4.321911 2.457665 4.474211 0.000000 2.471228 5.254816 2.917187 4.387141 3.595360 1.419698 6.357994 6.012711 4.468452 2.459056 4.380554 0.000000 2.989884 6.150187 4.338596 4.665359 2.558238 3.152853 6.894460 6.869098 1.470191 2.553646 3.832684 4.546988 0.000000 2.991121 6.354117 4.335497 4.922153 3.157550 2.556762 7.074602 7.257565 2.554541 1.469782 4.550520 3.832790 1.369986 0.000000 5.183612 2.521544 4.076635 3.158431 6.106860 5.917513 1.540464 3.817541 6.918477 6.699159 6.532948 6.211474 7.069296 6.979257 0.000000 5.696673 2.527919 4.314727 3.802612 6.109340 6.763063 3.181850 1.540844 7.363423 8.057310 5.564653 6.756853 8.274488 8.549198 4.315672 0.000000 3.783473 6.357207 4.882427 5.012966 2.455446 4.515060 7.278811 6.546638 1.422855 4.516581 2.800481 5.752825 2.479278 3.748626 7.940860 7.983131 0.000000 3.782355 7.140897 4.861937 5.948256 4.523120 2.454294 7.960427 8.113346 4.520537 1.422785 5.762078 2.801724 3.751400 2.480381 7.582160 9.111354 5.776035 0.000000 3.777439 5.457713 4.304748 4.484071 2.470254 4.834740 6.636377 5.139373 2.851156 5.497895 1.411962 5.687664 4.319479 5.307270 7.617087 6.390228 2.431940 6.783491 0.000000 3.773088 6.518504 4.274705 5.693458 4.837807 2.469387 7.518830 7.347733 5.496948 2.852006 5.693377 1.412172 5.306689 4.320053 7.166305 7.999195 6.779007 2.432879 6.937067 0.000000 4.295138 6.352173 5.122053 5.201007 2.857707 5.214979 7.377411 6.214752 2.478576 5.521943 2.445034 6.279958 3.794681 4.987503 8.266433 7.574593 1.409636 6.796001 1.412593 7.419073 0.000000 4.291136 7.369853 5.092972 6.371192 5.221143 2.855517 8.254212 8.306399 5.524277 2.478177 6.288554 2.444962 4.988987 3.795148 7.804201 9.102923 6.794820 1.409707 7.422551 1.412574 7.650652 0.000000 2.100433 2.751830 1.102150 2.153427 3.410298 2.536458 3.772818 3.777587 4.543177 3.739479 3.990596 2.597013 4.853661 4.550222 3.724118 4.581133 5.787713 4.622332 5.375107 3.782441 6.148915 4.658890 0.000000 2.179717 2.658269 1.112515 2.189390 2.872653 3.090717 4.092755 2.946790 4.275544 4.465053 2.798483 3.173791 5.092499 5.162870 4.650527 3.796224 5.233750 5.509564 4.139365 4.545983 5.200179 5.561688 1.771973 0.000000 2.726944 2.162552 2.200832 1.113645 2.731804 4.126745 3.072453 2.592958 3.587111 5.006595 2.801032 4.961208 4.400392 4.962123 4.010647 4.104925 4.269219 6.347168 3.659849 6.315300 4.318897 6.916512 3.082533 2.637842 0.000000 2.776771 2.128762 2.159982 1.104014 3.471696 3.802005 2.516769 3.377350 4.168065 4.517057 4.101846 4.581921 4.420505 4.567025 2.758182 4.640293 5.200347 5.697040 5.158790 5.754934 5.639412 6.239837 2.414276 3.078411 1.777982 0.000000 5.843634 2.105376 4.545251 3.404967 6.441207 6.888540 1.105394 2.545224 7.400544 7.893396 6.399982 7.164551 7.936378 8.139440 2.162028 2.735093 8.158321 8.948144 7.281495 8.322543 8.120780 9.153357 4.577843 4.702595 3.899159 3.595995 0.000000 5.151523 2.164413 4.178064 2.706803 5.574858 6.289001 1.119787 2.941298 6.265370 7.071523 5.729625 6.901471 6.689464 7.028057 2.189261 3.886224 6.961015 8.234968 6.499425 8.094132 7.080897 8.702313 4.404474 4.650617 2.949894 2.554759 1.781579 0.000000 3.985713 2.105865 2.886700 2.511432 4.093407 5.224174 3.401382 1.106787 5.337509 6.475036 3.421881 5.491868 6.396985 6.834847 4.616757 2.163942 5.870428 7.665528 4.240775 6.866362 5.429275 7.849716 3.611562 2.322493 2.436869 3.583027 3.619380 3.789683 0.000000 5.099981 2.163920 4.020509 2.943509 5.140910 6.430880 2.691033 1.119880 6.134361 7.526846 4.601867 6.879612 7.090493 7.646941 4.202116 2.190413 6.539469 8.783965 5.161470 8.242856 6.126354 9.112525 4.649395 3.831742 2.710337 3.713081 2.662354 2.736690 1.779680 0.000000 2.692241 3.959037 2.652838 3.222923 2.176635 3.790835 5.360877 3.676191 3.449768 4.921786 1.094517 4.254892 4.727312 5.258762 6.251660 4.737698 3.894955 6.125004 2.167114 5.612020 3.431161 6.429879 3.660817 2.119398 2.843328 4.143396 5.939855 5.571914 2.662708 4.124588 0.000000 2.685365 4.779468 2.630407 4.158975 3.780489 2.176154 5.987915 5.377714 4.909025 3.450331 4.244890 1.094832 5.250988 4.725701 5.965853 5.951046 6.108002 3.896514 5.596190 2.169514 6.412119 3.432676 2.312828 2.540784 4.779998 4.569702 6.671279 6.645018 4.829761 6.328872 3.849599 0.000000 4.027095 6.893416 5.301889 5.418602 3.472010 4.233464 7.501469 7.600847 2.173874 3.498953 4.616038 5.625383 1.099143 2.107760 7.683927 9.061316 2.642608 4.543097 4.850167 6.317811 4.043013 5.867684 5.831401 6.078702 5.043587 5.074518 8.550734 7.153169 7.181137 7.693490 5.587782 6.346305 0.000000 4.028265 7.204313 5.296882 5.796186 4.237731 3.471873 7.784199 8.198779 3.499887 2.173899 5.628467 4.618079 2.108139 1.099139 7.539589 9.489955 4.540117 2.643462 6.317918 4.851989 5.865626 4.044025 5.392459 6.179661 5.873261 5.292506 8.872651 7.691441 7.845127 8.562275 6.353636 5.589167 2.361587 0.000000 4.569723 2.820535 3.701745 2.905106 5.552593 5.188610 2.204867 4.271380 6.232205 5.811840 6.195934 5.606975 6.208778 6.032286 1.105255 5.018227 7.335214 6.670089 7.310845 6.502522 7.827292 6.991509 3.297379 4.494051 3.784749 2.188745 3.098716 2.577458 4.882934 4.674730 6.061390 5.543194 6.801831 6.521193 0.000000 5.378433 2.778394 4.151613 3.582149 6.446088 5.957635 2.181994 3.990323 7.394821 6.845928 6.832076 5.994030 7.567807 7.343642 1.103916 4.168410 8.490986 7.600488 8.015324 6.859553 8.781189 7.620616 3.588815 4.579129 4.564746 3.372689 2.499688 3.106123 4.742614 4.598069 6.412383 5.637073 8.285816 7.929413 1.786341 0.000000 6.193662 3.472989 5.151393 4.131073 7.065830 6.914353 2.188477 4.632000 7.774440 7.592181 7.506877 7.247326 7.845607 7.769891 1.106230 5.028178 8.749611 8.443850 8.521278 8.144556 9.101327 8.707082 4.805772 5.741586 4.867776 3.625854 2.505031 2.505258 5.527823 4.839980 7.268890 7.043260 8.361712 8.237764 1.784488 1.796956 0.000000 6.410563 2.837863 4.991258 4.278990 6.904639 7.456626 2.946360 2.206597 8.093918 8.693128 6.476095 7.467052 8.902991 9.143958 3.991721 1.105079 8.745394 9.725050 7.299032 8.660689 8.408855 9.726934 5.122480 4.644050 4.657276 4.927219 2.162321 3.664388 3.101399 2.574469 5.721654 6.705774 9.642071 10.022377 4.874863 3.842289 4.502471 0.000000 5.525736 2.777217 4.101044 3.960566 6.117081 6.410632 3.601582 2.182083 7.457374 7.763174 5.649889 6.187680 8.312867 8.433474 4.428640 1.104006 8.202850 8.695779 6.628159 7.342984 7.860941 8.530623 4.182887 3.474475 4.461746 4.799095 3.280550 4.489483 2.509098 3.107234 4.732602 5.295317 9.188123 9.374917 5.066510 4.030828 5.240965 1.785274 0.000000 6.358958 3.477873 5.070720 4.610626 6.583704 7.468824 4.154057 2.189039 7.834118 8.787393 5.820630 7.459124 8.876361 9.253355 5.381346 1.106304 8.297300 9.872557 6.462851 8.725048 7.707731 9.862171 5.462545 4.408492 4.710474 5.526271 3.646008 4.710481 2.499262 2.512610 4.947372 6.606778 9.645158 10.236997 6.078759 5.267967 6.048485 1.783681 1.797495 0.000000 4.663632 7.266622 5.831552 5.891494 3.442891 5.246096 8.075334 7.520749 2.168818 4.975832 3.897406 6.539061 2.651448 3.956878 8.671395 8.988601 1.096961 6.133893 3.427532 7.447486 2.172973 7.277432 6.677024 6.268240 5.149852 5.936264 8.987111 7.665571 6.901021 7.446966 4.991896 7.006268 2.366632 4.524937 7.999721 9.284666 9.413050 9.706975 9.239391 9.316191 0.000000 4.663519 8.020796 5.812585 6.774409 5.256574 3.442021 8.747322 9.034904 4.983404 2.168925 6.550601 3.898665 3.962917 2.653848 8.310386 10.091393 6.137851 1.096974 7.455155 3.428348 7.282300 2.173250 5.596699 6.521506 7.113872 6.413246 9.771326 8.936645 8.611482 9.643741 7.024599 4.993471 4.531459 2.367731 7.333316 8.396750 9.099597 10.674855 9.718211 10.864378 6.309796 0.000000 4.647303 5.810453 4.944980 5.067599 3.456182 5.723858 7.012699 5.210965 3.946942 6.496721 2.174191 6.427171 5.415315 6.386277 8.129934 6.313260 3.430848 7.751874 1.095861 7.693477 2.182471 8.291366 6.021248 4.571881 4.225970 5.865256 7.518363 6.900389 4.262069 5.161972 2.487540 6.186629 5.925000 7.406639 7.953141 8.489031 9.025447 7.261295 6.602125 6.197202 4.341089 8.465077 0.000000 4.642614 7.004349 4.912893 6.364355 5.726309 3.455655 8.013709 7.770032 6.495446 3.947701 6.432707 2.174436 6.385526 5.415791 7.619428 8.230704 7.747059 3.431501 7.693147 1.095763 8.287430 2.182449 4.321455 5.015148 7.054794 6.498765 8.722885 8.697587 7.300524 8.741081 6.202791 2.491073 7.406395 5.926796 7.056148 7.165022 8.595480 8.882613 7.457348 8.932814 8.457075 4.341524 8.358899 0.000000 5.389541 7.252081 6.180238 6.168397 3.952605 6.291073 8.226299 6.995465 3.466615 6.531862 3.441560 7.346273 4.657887 5.905955 9.189923 8.329247 2.178675 7.770643 2.183987 8.458777 1.094975 8.653570 7.222209 6.212102 5.217255 6.605011 8.919630 7.852288 6.219222 6.787281 4.339536 7.468434 4.717412 6.707031 8.783716 9.745936 9.981988 9.155868 8.687680 8.360577 2.506387 8.190919 2.524833 9.318932 0.000000 5.385335 8.374822 6.148764 7.421087 6.298517 3.950405 9.212735 9.335232 6.535959 3.465966 7.356672 3.441450 5.908694 4.658482 8.662559 10.071258 7.771515 2.178187 8.464379 2.183770 8.655670 1.094979 5.644831 6.593922 7.996592 7.250769 10.097373 9.686299 8.895371 10.165013 7.488105 4.341494 6.710560 4.718149 7.842442 8.423451 9.525021 10.671272 9.447855 10.840930 8.187967 2.505916 9.325152 2.524571 9.633621 0.000000 C20H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:15,16,7,8,21,22,19,20,17,18,11,12,13,14,4,3,9,10,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:46NNCCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s6;s5;s6;s9;s10s13;s7;s8;s9;s10;s11;s12;s17s19;s18s20;s3;s3;s4;s4;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269622 0.2018313 0.1516412 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= 16290 NPrTT= 82344 LenC2= 14392 LenP2D= 45131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.416804101472 -884.529539214126 -0.112735112654 -884.702732555318 -0.173193341192 -884.064497285685 0.638235269633 -884.700197629738 -0.635700344053 -884.779132222716 -0.078934592977 -884.779311172232 -0.000178949516 -884.779362075472 -0.000050903240 -884.779367866368 -0.000005790896 -884.779560734294 -0.000192867925 -884.779561667049 -0.000000932756 -884.779561115304 0.000000551745 -884.779561898664 -0.000000783360 -884.779561904898 -0.000000006234 -884.779561906363 -0.000000001465 -884.779561906613 -0.000000000250 -884.779561906624 -0.000000000011 -884.779561907 17 8.800373767665e+02 -5.517531590289e+03 2.020907035652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420963. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 7.09D+02 1.51D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.03D+02 1.83D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.22D-01 4.98D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.79D-04 9.38D-04. 73 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.61D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.44D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.429 37.135 295.306 -32.534 14.839 187.876 397.084 92.150 590.167 -96.731 47.858 368.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5253.800S 2017-08-29T02:26:15.000+02:00 -14.01331 -13.98169 -9.94449 -9.94369 -9.92254 -9.91663 -9.91440 -9.91352 -9.91276 -9.91202 -9.90556 -9.90479 -9.90432 -9.90399 -9.90344 -9.90230 -9.90186 -9.90078 -9.90029 -9.89943 -9.88053 -9.87815 -0.86575 -0.82906 -0.77714 -0.76730 -0.72405 -0.68643 -0.68531 -0.68288 -0.68186 -0.65583 -0.64309 -0.61843 -0.58050 -0.57110 -0.55613 -0.54169 -0.53724 -0.51464 -0.51253 -0.49828 -0.46009 -0.45151 -0.43305 -0.43037 -0.42706 -0.41609 -0.41322 -0.39564 -0.39220 -0.39192 -0.38833 -0.37824 -0.37628 -0.37379 -0.36296 -0.34147 -0.33885 -0.33780 -0.33139 -0.32956 -0.32295 -0.31402 -0.31208 -0.30958 -0.30694 -0.30341 -0.30224 -0.29241 -0.28832 -0.28339 -0.26845 -0.24972 -0.23193 -0.21987 -0.19729 -0.16231 -0.15162 -0.07374 -0.03438 -0.03242 -0.02027 0.02779 0.06823 0.08368 0.08811 0.09260 0.09739 0.10199 0.10428 0.11054 0.11544 0.11894 0.12177 0.12548 0.13396 0.13687 0.14024 0.14110 0.14274 0.14721 0.15127 0.15694 0.16353 0.16809 0.17266 0.17434 0.17907 0.18711 0.18863 0.19081 0.19531 0.19587 0.19906 0.20844 0.22049 0.22436 0.22609 0.22830 0.23675 0.23859 0.24465 0.24777 0.25514 0.26382 0.26662 0.27521 0.27948 0.28625 0.29102 0.29794 0.30575 0.30886 0.31001 0.31421 0.31908 0.32291 0.32654 0.33292 0.33890 0.34412 0.34779 0.35948 0.36242 0.36667 0.36826 0.37353 0.37608 0.38304 0.38666 0.38849 0.39620 0.39708 0.40333 0.40590 0.40720 0.41832 0.42242 0.42817 0.43255 0.43794 0.44449 0.44948 0.45300 0.45818 0.46193 0.46631 0.47870 0.49539 0.49769 0.50962 0.51438 0.52425 0.54039 0.55294 0.55841 0.55949 0.58363 0.58828 0.59803 0.60367 0.62323 0.62911 0.64379 0.64753 0.65176 0.67318 0.69536 0.71168 0.71716 0.72268 0.74168 0.75735 0.78118 0.78381 0.81403 0.84993 0.86624 0.88953 0.90370 0.90933 0.91141 0.92900 0.93180 0.94230 0.94628 0.95717 0.97346 0.97780 0.98979 0.99822 1.01363 1.01734 1.02082 1.02346 1.03331 1.03720 1.06236 1.08142 1.10130 1.10502 1.12106 1.12559 1.14045 1.14528 1.15322 1.16286 1.19246 1.20372 1.20541 1.21366 1.21613 1.24387 1.27345 1.29651 1.31184 1.32474 1.34395 1.37389 1.42951 1.43752 1.47416 1.50015 1.56258 1.60069 22.27159 22.41751 22.50810 22.51096 22.55573 22.56334 22.58119 22.58557 22.58996 22.59238 22.63663 22.65054 22.66118 22.67383 22.68209 22.69012 22.72624 22.76181 22.78166 22.79434 31.54920 31.59863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277218 -0.102084 -0.434826 -0.386515 0.223116 0.168111 -0.327519 -0.326875 0.374624 0.382851 -0.336491 -0.327373 -0.351526 -0.344368 -0.672331 -0.673815 -0.409536 -0.404882 -0.246847 -0.249894 -0.271290 -0.269808 0.256237 0.193365 0.232139 0.220580 0.203032 0.189547 0.204138 0.191230 0.237214 0.249369 0.211433 0.211679 0.213338 0.225923 0.205883 0.208928 0.225222 0.205973 0.235067 0.233439 0.226344 0.225984 0.229314 0.229118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.277218 -0.102084 0.014776 0.066205 0.223116 0.168111 0.065060 0.068493 0.374624 0.382851 -0.099278 -0.078004 -0.140093 -0.132689 -0.027187 -0.033692 -0.174469 -0.171442 -0.020503 -0.023910 -0.041975 -0.040690 0.00000 4.45859614e-01 1.49177204e-01 8.35762351e-02 2.38428893e+02 3.71346955e+01 2.95306236e+02 -3.25338845e+01 1.48387597e+01 1.87876103e+02 -5.9940 -4.1423 -0.0005 0.0004 0.0007 10.3562 20.1545 25.4578 42.0910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4639 25.1573 41.8410 55.8326 64.7548 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