Gaussian 09 GINC-KIMIK2032 CBGUSER 000033072 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2810999999998 0 1 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000033072.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 000033072 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 32 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 15 18 11 4 8 9 10 6 7 24 25 8 26 27 9 28 29 30 31 32 33 11 34 12 13 14 16 35 17 36 16 17 37 38 19 20 21 39 22 40 23 41 23 42 43 1.7819 1.787 1.222 1.3505 1.4674 1.4662 1.2867 1.5233 1.5233 1.097 1.0954 1.5283 1.0974 1.0958 1.528 1.0959 1.0974 1.0967 1.0977 1.0977 1.097 1.4914 1.1042 1.4789 1.3825 1.3829 1.3949 1.0848 1.3949 1.0861 1.3949 1.395 1.0873 1.0872 1.3927 1.3927 1.3949 1.0871 1.395 1.087 1.3947 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 8 3 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 3 3 3 6 6 30 3 3 3 7 7 32 4 4 11 2 2 10 11 11 13 12 12 16 12 12 17 1 1 16 13 13 15 14 14 15 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 21 21 21 22 22 22 23 23 23 18 8 9 9 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 34 10 12 12 13 14 14 16 35 35 17 36 36 16 17 17 15 37 37 15 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 101.2713 116.0248 114.7575 112.1994 112.3405 110.1861 109.6174 110.0918 109.6217 110.1025 107.1691 111.4242 109.4405 109.7111 109.4908 109.7207 106.9472 111.3682 109.7245 109.4451 109.7362 109.5124 106.9508 112.0672 110.0169 109.904 107.9735 109.9019 106.8227 112.1065 110.0069 109.5715 109.9068 108.1884 106.9068 118.0713 126.2957 115.6326 116.6428 123.2571 120.0987 119.1139 119.1177 121.7684 119.1154 122.8679 118.016 119.1199 121.8951 118.9849 119.9888 120.0197 119.9915 120.009 118.6976 121.292 119.9958 118.97 121.0341 119.8362 119.8446 120.3193 119.8447 121.4366 118.7175 119.8378 121.162 119.0002 119.9966 120.0168 119.9865 119.993 120.0151 119.9919 120.0086 120.0029 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 8 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 34 34 2 2 10 10 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 1 1 17 17 1 1 16 16 1 1 20 20 1 1 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 18 18 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 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 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 17 19 20 10 10 6 30 31 6 30 31 7 32 33 7 32 33 11 34 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 2 12 2 12 13 14 13 14 16 35 16 35 17 36 17 36 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 60.0006 -120.004 59.9962 -120.0235 -89.9965 136.5162 169.7139 49.5775 -67.7768 -55.6504 -175.7869 66.8589 -169.0252 68.3587 -48.8942 55.7364 -66.8798 175.8674 179.8182 0.0652 -53.0749 68.1625 -174.7851 67.6472 -171.1155 -54.063 -174.7031 -53.4657 63.5867 53.1052 174.807 -68.1259 -67.6142 54.0875 171.1547 174.727 -63.5712 53.496 54.6098 175.9297 -67.9007 -66.5982 54.7217 170.8913 176.3144 -62.3657 53.8039 -54.742 67.9309 -175.675 -176.437 -53.7641 62.63 66.4498 -170.8774 -54.4832 90.2736 -90.1542 -89.9473 89.625 179.5398 -0.4498 -0.003 -179.9925 -179.9851 -0.2925 0.0041 179.6968 179.9932 -0.0265 0.004 179.9842 -0.0133 179.5633 -179.7209 -0.1443 -0.0029 179.9515 -179.9837 -0.0293 -179.9902 0.4444 0.0144 -179.551 179.9984 0.0449 -0.0062 -179.9597 179.9905 0.3943 0.0103 -179.5859 -179.9915 0.061 -0.0113 -179.9588 -0.0068 -179.9083 179.6003 -0.3012 0.0089 -179.9881 179.9575 -0.0395 0.0044 -179.9833 179.9059 -0.0818 -0.0055 179.9822 179.9915 -0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13441 LenP2D= 41152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00550 0.00577 0.00643 0.00712 0.01021 0.01077 0.01311 0.01878 0.01915 0.01968 0.02068 0.02147 0.02155 0.02156 0.02157 0.02158 0.02160 0.02161 0.02169 0.02171 0.02180 0.02188 0.02210 0.02254 0.02276 0.02314 0.02358 0.02810 0.03002 0.03499 0.04062 0.04352 0.04502 0.04951 0.05039 0.05307 0.05610 0.05880 0.06072 0.06906 0.07919 0.08006 0.08263 0.08585 0.09267 0.09349 0.09809 0.12004 0.12498 0.15256 0.15962 0.15997 0.15998 0.16000 0.16000 0.16001 0.16009 0.16034 0.16120 0.16340 0.16702 0.21177 0.21932 0.21994 0.22003 0.22037 0.22642 0.23380 0.24004 0.24457 0.24732 0.24880 0.25021 0.26029 0.26522 0.27304 0.28288 0.29133 0.29216 0.29701 0.31149 0.31868 0.33278 0.33853 0.33921 0.33953 0.33972 0.33988 0.34017 0.34031 0.34139 0.34149 0.34180 0.34616 0.34899 0.35139 0.35152 0.35160 0.35238 0.35268 0.35276 0.35279 0.35302 0.35377 0.35661 0.39907 0.42299 0.42390 0.42559 0.43365 0.46356 0.46455 0.46477 0.46636 0.46860 0.47164 0.48125 0.49040 0.58064 0.59406 0.76604 0.91837 RFO step: Lambda=-2.23553031D-07. 1 2 3 0.00148657 0.00000470 0.00000000 0.00000153 0.00000123 0.00000123 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 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 3.48044 3.48639 2.42612 2.57034 2.80594 2.79968 2.51188 2.91866 2.92007 2.09681 2.08919 2.92152 2.09236 2.09044 2.91121 2.09011 2.09228 2.08522 2.10404 2.10445 2.08208 2.79678 2.08284 2.84363 2.68800 2.69103 2.66439 2.06305 2.65556 2.06922 2.67200 2.68092 2.06866 2.07039 2.67513 2.67200 2.66970 2.06915 2.67432 2.06889 2.67585 2.07047 2.67143 2.07033 2.07043 1.80311 2.17382 1.99292 2.05158 2.13462 1.91471 1.91740 1.92212 1.91250 1.93011 1.86649 1.95631 1.90587 1.93648 1.89802 1.89206 1.87286 1.92809 1.93565 1.91278 1.89906 1.91060 1.87680 1.93882 1.90063 1.91191 1.90605 1.92875 1.87640 1.94878 1.90819 1.86321 1.90788 1.95386 1.88002 2.16615 2.16840 1.94862 2.02071 2.08314 2.17933 2.18314 2.03632 2.06373 2.10955 2.07686 2.09674 2.11601 2.05713 2.11001 2.15327 2.03679 2.09225 2.09498 2.09080 2.09741 2.08977 2.09706 2.09633 2.11171 2.06648 2.10254 2.08679 2.09272 2.10367 2.08810 2.09058 2.10449 2.09965 2.08637 2.09708 2.09800 2.08689 2.09826 2.09112 2.09563 2.09644 0.40202 -2.78452 1.05428 -2.16219 -0.12843 -2.87971 2.70204 0.60220 -1.44544 -0.84177 -2.94161 1.29393 -2.62508 1.54466 -0.48442 0.87776 -1.23569 3.01842 -3.09606 0.05305 -0.98343 1.12094 -3.10142 1.11999 -3.05883 -0.99801 -3.11174 -1.00737 1.05345 0.99987 3.10698 -1.10673 -1.10651 1.00060 3.07007 3.12340 -1.05267 1.01680 0.88008 2.97671 -1.24584 -1.22884 0.86779 2.92843 3.02342 -1.16314 0.89751 -0.93273 1.18090 -3.02068 -3.06154 -0.94791 1.13370 1.17517 -2.99439 -0.91278 -3.12531 0.01280 0.00960 -3.13548 3.12902 -0.01100 -0.00897 3.13419 -3.13569 -0.00346 0.00431 3.13654 -3.13659 -0.00360 0.00646 3.13945 -0.01210 3.12788 3.13897 -0.00424 -0.00934 3.12446 3.14111 -0.00828 3.10445 -0.03553 0.00916 -3.13081 -3.09686 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0.00001 -0.00004 0.00002 0.00005 0.00000 -0.00005 -0.00008 0.00012 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00021 -0.00052 0.00025 0.00044 0.00133 -0.00118 -0.00212 -0.00214 -0.00214 0.00044 0.00043 0.00043 0.00198 0.00193 0.00194 -0.00043 -0.00048 -0.00047 0.00084 -0.00016 -0.00018 -0.00020 -0.00017 -0.00022 -0.00024 -0.00022 -0.00018 -0.00020 -0.00017 0.00023 0.00012 0.00015 0.00030 0.00019 0.00022 0.00031 0.00021 0.00023 -0.00017 -0.00018 -0.00025 -0.00017 -0.00017 -0.00025 -0.00015 -0.00015 -0.00022 0.00010 0.00004 0.00014 0.00015 0.00010 0.00020 0.00014 0.00009 0.00019 -0.00133 -0.00125 -0.00043 -0.00036 0.00324 0.00304 0.00316 0.00297 -0.00018 -0.00048 0.00002 -0.00028 0.00004 0.00000 -0.00014 -0.00018 0.00006 0.00002 0.00036 0.00033 0.00018 0.00030 0.00023 0.00034 -0.00034 -0.00031 -0.00002 0.00002 0.00020 0.00008 -0.00011 -0.00022 0.00018 0.00020 -0.00003 -0.00001 -0.00019 -0.00020 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00015 -0.00009 0.00006 -0.00043 -0.00007 -0.00009 0.00006 -0.00003 -0.00005 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00002 -0.00023 0.00003 0.00005 -0.00006 0.00005 0.00006 -0.00003 -0.00005 -0.00001 -0.00010 0.00008 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00043 0.00007 0.00039 0.00006 -0.00013 -0.00006 0.00015 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00007 0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00003 -0.00008 0.00004 0.00002 0.00011 -0.00014 0.00012 0.00000 -0.00006 -0.00005 0.00009 -0.00010 -0.00008 0.00005 -0.00001 0.00005 0.00014 -0.00008 -0.00006 -0.00006 0.00000 0.00006 0.00003 0.00005 -0.00008 0.00006 0.00009 -0.00015 0.00002 -0.00003 0.00001 0.00015 -0.00008 -0.00007 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00005 -0.00015 0.00019 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00090 -0.00103 0.00025 0.00055 0.00132 -0.00132 -0.00169 -0.00167 -0.00160 0.00096 0.00098 0.00105 0.00149 0.00144 0.00148 -0.00096 -0.00101 -0.00098 0.00151 -0.00011 -0.00034 -0.00032 -0.00033 -0.00044 -0.00042 -0.00043 -0.00037 -0.00035 -0.00036 0.00038 0.00031 0.00034 0.00053 0.00045 0.00049 0.00050 0.00042 0.00045 -0.00034 -0.00043 -0.00053 -0.00034 -0.00044 -0.00053 -0.00028 -0.00038 -0.00047 0.00028 0.00025 0.00034 0.00029 0.00025 0.00034 0.00029 0.00025 0.00034 -0.00379 -0.00323 -0.00235 -0.00178 0.00346 0.00325 0.00287 0.00266 -0.00014 -0.00032 0.00008 -0.00011 -0.00003 -0.00016 -0.00023 -0.00035 0.00011 0.00017 0.00030 0.00035 0.00019 0.00022 0.00032 0.00035 -0.00029 -0.00035 -0.00015 -0.00021 0.00013 0.00009 0.00000 -0.00003 0.00029 0.00026 -0.00003 -0.00007 -0.00030 -0.00033 0.00000 -0.00003 0.00005 0.00001 0.00008 0.00004 0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 3.48029 3.48629 2.42618 2.56991 2.80587 2.79959 2.51194 2.91863 2.92002 2.09682 2.08915 2.92150 2.09235 2.09044 2.91116 2.09007 2.09229 2.08524 2.10401 2.10441 2.08210 2.79655 2.08286 2.84368 2.68794 2.69109 2.66445 2.06302 2.65551 2.06921 2.67190 2.68099 2.06866 2.07038 2.67510 2.67202 2.66973 2.06914 2.67428 2.06888 2.67579 2.07046 2.67144 2.07032 2.07042 1.80304 2.17425 1.99298 2.05196 2.13467 1.91458 1.91734 1.92228 1.91251 1.93012 1.86650 1.95629 1.90587 1.93656 1.89805 1.89202 1.87282 1.92811 1.93568 1.91275 1.89898 1.91064 1.87682 1.93893 1.90049 1.91203 1.90605 1.92869 1.87635 1.94886 1.90809 1.86313 1.90793 1.95385 1.88007 2.16630 2.16832 1.94856 2.02065 2.08314 2.17939 2.18316 2.03637 2.06365 2.10960 2.07695 2.09660 2.11603 2.05709 2.11003 2.15343 2.03671 2.09218 2.09501 2.09075 2.09742 2.08982 2.09706 2.09628 2.11157 2.06667 2.10251 2.08682 2.09271 2.10365 2.08812 2.09051 2.10455 2.09962 2.08637 2.09710 2.09800 2.08690 2.09826 2.09114 2.09563 2.09641 0.40112 -2.78555 1.05453 -2.16163 -0.12712 -2.88103 2.70035 0.60053 -1.44704 -0.84081 -2.94063 1.29498 -2.62359 1.54610 -0.48294 0.87680 -1.23670 3.01745 -3.09455 0.05294 -0.98377 1.12062 -3.10175 1.11955 -3.05925 -0.99844 -3.11210 -1.00771 1.05310 1.00025 3.10729 -1.10639 -1.10599 1.00105 3.07055 3.12389 -1.05225 1.01725 0.87974 2.97627 -1.24636 -1.22918 0.86735 2.92790 3.02314 -1.16351 0.89704 -0.93245 1.18114 -3.02035 -3.06125 -0.94766 1.13404 1.17546 -2.99414 -0.91244 -3.12910 0.00957 0.00725 -3.13726 3.13248 -0.00776 -0.00610 3.13685 -3.13583 -0.00378 0.00439 3.13643 -3.13663 -0.00375 0.00623 3.13910 -0.01199 3.12805 3.13926 -0.00388 -0.00915 3.12468 3.14142 -0.00793 3.10416 -0.03588 0.00901 -3.13102 -3.09673 0.05261 0.00145 -3.13239 3.07808 -0.06303 0.01258 -3.12852 -3.06481 0.08246 0.00262 -3.13331 -0.01787 3.13831 3.12323 -0.00377 -0.01264 3.13727 3.12323 -0.01003 0.00795 -3.13108 3.13486 -0.00417 0.00740 -3.13675 3.14061 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000019 0.007602 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.068627e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 15 18 11 4 8 9 10 6 7 24 25 8 26 27 9 28 29 30 31 32 33 11 34 12 13 14 16 35 17 36 16 17 37 38 19 20 21 39 22 40 23 41 23 42 43 1.8418 1.8449 1.2838 1.3602 1.4848 1.4815 1.3292 1.5445 1.5452 1.1096 1.1056 1.546 1.1072 1.1062 1.5405 1.106 1.1072 1.1035 1.1134 1.1136 1.1018 1.48 1.1022 1.5048 1.4224 1.424 1.4099 1.0917 1.4053 1.095 1.414 1.4187 1.0947 1.0956 1.4156 1.414 1.4127 1.0949 1.4152 1.0948 1.416 1.0956 1.4137 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 15 4 4 8 3 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 3 3 3 6 6 30 3 3 3 7 7 32 4 4 11 2 2 10 11 11 13 12 12 16 12 12 17 1 1 16 13 13 15 14 14 15 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 21 21 21 22 22 22 23 23 23 18 8 9 9 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 34 10 12 12 13 14 14 16 35 35 17 36 36 16 17 17 15 37 37 15 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 103.3103 124.5505 114.1857 117.5467 122.3045 109.7047 109.8587 110.1296 109.5779 110.5874 106.942 112.0883 109.1985 110.9522 108.7487 108.4071 107.3071 110.4717 110.9044 109.5942 108.8082 109.4695 107.5326 111.086 108.8979 109.5445 109.2087 110.509 107.5096 111.6567 109.331 106.7543 109.3133 111.9482 107.7169 124.1115 124.2399 111.6474 115.7781 119.3552 124.8664 125.0845 116.6727 118.2428 120.8682 118.9952 120.1344 121.2386 117.8646 120.8949 123.3735 116.6996 119.8771 120.0337 119.7938 120.1725 119.7349 120.1526 120.111 120.9923 118.4004 120.4668 119.5645 119.9039 120.5316 119.6395 119.7812 120.5785 120.301 119.5401 120.1536 120.2067 119.5698 120.2217 119.8122 120.0707 120.117 -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 = -0.0001|-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 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 18 18 15 15 8 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 34 34 2 2 10 10 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 1 1 17 17 1 1 16 16 1 1 20 20 1 1 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 18 18 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 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 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 17 19 20 10 10 6 30 31 6 30 31 7 32 33 7 32 33 11 34 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 2 12 2 12 13 14 13 14 16 35 16 35 17 36 17 36 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 23.034 -159.5412 60.4058 -123.8842 -7.3585 -164.9951 154.8156 34.5034 -82.8176 -48.2298 -168.542 74.1369 -150.4062 88.5022 -27.755 50.2918 -70.7998 172.9429 -177.3912 3.0394 -56.3463 64.2252 -177.6985 64.1704 -175.2581 -57.1817 -178.2895 -57.718 60.3584 57.2883 178.017 -63.4112 -63.3986 57.3301 175.9019 178.9575 -60.3138 58.2581 50.4247 170.5526 -71.3812 -70.4072 49.7206 167.7868 173.2294 -66.6427 51.4234 -53.4416 67.6603 -173.0725 -175.413 -54.3111 64.9561 67.3322 -171.5659 -52.2986 -179.0671 0.7332 0.5499 -179.6498 179.2796 -0.6305 -0.5141 179.5757 -179.6617 -0.1984 0.2471 179.7104 -179.7136 -0.206 0.3699 179.8775 -0.6932 179.2145 179.8496 -0.2427 -0.5351 179.0184 179.9722 -0.4743 177.8717 -2.0357 0.5251 -179.3823 -177.4369 3.0094 0.0829 -179.4708 176.3445 -3.6259 0.7229 -179.2475 -175.5834 4.7432 0.1499 -179.5234 -1.0266 179.8117 178.9436 -0.2181 -0.7253 179.7515 178.9453 -0.5779 0.4575 -179.3971 179.614 -0.2406 0.4242 -179.7214 179.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 304.2810999999998 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.773767 0.000000 8.362403 4.256932 0.000000 7.396114 3.080397 1.350468 0.000000 10.659617 7.155607 2.928341 4.244492 0.000000 9.465700 6.548117 2.484748 3.714757 1.523349 0.000000 10.792086 6.357447 2.484127 3.703007 1.523278 2.498486 0.000000 8.150382 5.303286 1.467385 2.390801 2.521324 1.528296 2.902032 0.000000 9.623895 5.072940 1.466203 2.373169 2.520206 2.901023 1.528032 2.434905 0.000000 6.895608 2.313440 2.190934 1.286655 5.050311 4.274903 4.529228 3.053183 3.392391 0.000000 6.026017 1.221980 3.583084 2.384479 6.490825 5.709871 5.921438 4.388621 4.654495 1.491404 0.000000 4.547151 2.379567 4.486156 3.315241 7.276947 6.314071 6.951111 4.910437 5.688024 2.573614 1.478865 0.000000 4.058186 3.596290 4.376549 3.454199 6.872178 5.743492 6.840384 4.370638 5.705971 2.900633 2.467396 1.382541 0.000000 4.058438 2.828056 5.791617 4.548858 8.622393 7.692451 8.229294 6.273229 6.905865 3.827567 2.467716 1.382860 2.415960 0.000000 1.781911 5.019351 6.744473 5.713773 9.215658 8.073898 9.210792 6.702397 8.004879 5.156087 4.244106 2.765240 2.416144 2.416068 0.000000 2.757840 4.769810 5.649185 4.777162 7.957469 6.762052 8.073338 5.437369 6.966118 4.295152 3.746496 2.394550 1.394900 2.789646 1.394896 0.000000 2.758378 4.220880 6.804584 5.619797 9.510035 8.480122 9.279522 7.058090 7.978702 4.968448 3.746759 2.394843 2.789875 1.394855 1.395038 2.416050 0.000000 1.786967 7.454365 8.383181 7.497667 10.431490 9.330682 10.690251 8.015840 9.527894 7.294488 6.611561 5.200386 4.499952 4.948413 2.759203 3.226990 3.827699 0.000000 2.758494 7.269645 8.258565 7.296863 10.354834 9.412304 10.511010 8.019092 9.254012 7.262570 6.528560 5.225354 4.727590 4.912878 3.224969 3.713362 3.946563 1.392711 0.000000 2.758562 8.494514 8.887247 8.168203 10.632105 9.482978 11.079194 8.299200 10.042961 8.026491 7.543328 6.170945 5.238323 6.116489 3.824242 3.946329 5.054286 1.392654 2.416068 0.000000 4.058773 8.171826 8.651563 7.797319 10.480568 9.642918 10.730731 8.305577 9.517122 7.970976 7.400734 6.216671 5.627978 6.063422 4.498516 4.727945 5.238721 2.412225 1.394869 2.789917 0.000000 4.058843 9.278384 9.253577 8.618212 10.754572 9.711889 11.287846 8.576314 10.285902 8.672735 8.309693 7.030192 6.063349 7.073946 4.945837 4.913044 6.116791 2.412167 2.789786 1.394957 2.416112 0.000000 4.572209 9.132197 9.141178 8.444627 10.679952 9.790330 11.118233 8.579393 10.032758 8.647017 8.245221 7.050189 6.235398 7.050917 5.221675 5.246626 6.193739 2.785242 2.415813 2.416128 1.394719 1.395046 0.000000 10.707883 7.575050 3.360274 4.541897 1.096978 2.155468 2.155461 2.824102 2.822646 5.520565 6.876378 7.556180 7.089323 8.870047 9.336967 8.086977 9.686010 10.299536 10.130546 10.451957 10.114700 10.436565 10.269089 0.000000 11.581970 8.068762 3.909789 5.251883 1.095424 2.160332 2.160405 3.469636 3.468846 5.957517 7.428248 8.236186 7.806590 9.594742 10.160504 8.875007 10.482500 11.376045 11.356729 11.513114 11.474364 11.629140 11.609996 1.764300 0.000000 9.684440 6.498262 2.789928 3.986031 2.153542 1.097422 2.800510 2.158526 3.335876 4.254894 5.714640 6.398189 5.898152 7.773985 8.255547 6.962933 8.609901 9.738147 9.922243 9.918920 10.278172 10.274947 10.450006 3.056995 2.447761 0.000000 9.521947 7.367404 3.422374 4.533962 2.155813 1.095842 3.448998 2.160281 3.883864 5.064327 6.428675 6.834751 6.068253 8.204958 8.277737 6.912965 8.848048 9.274984 9.432058 9.265536 9.576843 9.412847 9.567409 2.448260 2.515535 1.762470 0.000000 11.692174 7.075532 3.421756 4.517613 2.155976 3.449203 1.095916 3.885313 2.160301 5.429946 6.748689 7.822630 7.776545 9.053591 10.108986 9.006738 10.129867 11.518080 11.246035 11.920110 11.388329 12.054434 11.794551 2.448656 2.515762 3.805276 4.280729 0.000000 11.061138 6.293051 2.788732 3.973757 2.153524 2.800239 1.097404 3.335903 2.158554 4.525396 5.938528 7.064985 7.032640 8.337478 9.436073 8.316227 9.445406 11.124980 11.032535 11.544528 11.366510 11.864092 11.777810 3.057044 2.448109 2.656721 3.805021 1.762555 0.000000 7.350848 5.121801 2.111335 2.616029 3.452845 2.138434 3.882992 1.096720 3.382220 2.855895 4.069660 4.362930 3.640139 5.734587 5.949399 4.633399 6.411264 7.331499 7.496118 7.579669 7.895860 7.975208 8.127142 3.812852 4.275297 2.428512 2.481135 4.914789 4.130923 0.000000 8.015316 5.722986 2.110649 2.740980 2.831723 2.163958 3.345391 1.097678 2.746481 3.634592 4.782701 5.128706 4.497719 6.427645 6.667327 5.417600 7.101830 7.647436 7.536025 7.878301 7.659524 7.996485 7.889496 2.694210 3.836077 3.064066 2.456147 4.145705 4.038207 1.761959 0.000000 9.606050 5.496035 2.110913 2.725792 2.830770 3.344927 2.163797 2.747890 1.097689 3.944195 5.045391 5.927083 5.884988 7.088470 8.059635 7.045928 8.078251 9.320589 8.923216 9.812977 9.043244 9.922231 9.549495 2.692699 3.835192 4.038537 4.144582 2.456017 3.064089 3.749584 2.604668 0.000000 9.955698 4.693884 2.104940 2.581057 3.453962 3.881475 2.141208 3.379136 1.097007 3.446341 4.543213 5.759802 6.032929 6.868387 8.267411 7.355639 8.055047 9.971391 9.638934 10.609094 9.976315 10.916532 10.613972 3.814172 4.277463 4.129863 4.913067 2.486312 2.430583 4.199708 3.745865 1.763158 0.000000 7.280866 2.918483 2.479758 2.134645 5.000321 4.083545 4.563113 3.150887 3.738330 1.104191 2.206429 3.155848 3.325341 4.393981 5.586954 4.663095 5.476730 7.818306 7.955323 8.462831 8.717530 9.183024 9.301322 5.649323 5.769585 3.791261 4.864675 5.547016 4.333315 2.789709 3.978911 4.490844 3.835854 0.000000 4.889418 3.937612 3.605734 2.948488 5.900343 4.707633 5.999502 3.385871 4.994664 2.545107 2.717628 2.171648 1.084792 3.411912 3.385343 2.131679 3.874190 5.135991 5.384844 5.660135 6.107339 6.351391 6.555203 6.139086 6.805199 4.880235 4.993634 6.974021 6.206348 2.582478 3.572100 5.214469 5.465772 2.841876 0.000000 4.901559 2.561433 6.212400 4.922962 9.118307 8.298922 8.556883 6.897560 7.198824 4.186221 2.701759 2.163072 3.406826 1.086054 3.393341 3.875579 2.143199 5.837206 5.681292 7.072386 6.818460 8.014592 7.903638 9.399278 10.088441 8.340293 8.909759 9.318525 8.612383 6.458609 7.097284 7.411343 6.995558 4.767289 4.323643 0.000000 2.915748 5.708707 5.936223 5.260290 7.929469 6.661746 8.248420 5.451202 7.264499 4.894645 4.607141 3.373303 2.141178 3.876756 2.168773 1.087329 3.409988 3.048804 3.759421 3.380970 4.596287 4.292256 4.823950 8.006155 8.796855 6.905939 6.639092 9.198536 8.534655 4.583803 5.355699 7.304687 7.792397 5.166122 2.426572 4.962755 0.000000 2.911921 4.877819 7.810014 6.584411 10.554854 9.552173 10.271451 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1.091717 3.431403 3.436200 2.173768 3.918098 5.120568 5.070075 5.904408 5.805618 6.559065 6.514064 6.290475 6.919715 5.854605 6.755558 5.419899 4.940413 4.905030 5.110179 3.988386 2.861066 3.945956 0.000000 4.963904 2.380064 6.311559 4.986586 9.220048 8.425041 8.611692 7.033038 7.275719 4.118290 2.638323 2.164357 3.426338 1.094986 3.442448 3.914824 2.180353 6.294375 6.539974 7.423626 7.836946 8.593469 8.776505 9.491418 10.208703 8.421644 9.067560 9.368542 8.597205 6.571050 7.269732 7.574447 6.929130 4.639520 4.323334 0.000000 3.035834 5.850554 5.742430 4.735234 8.116378 8.148882 6.831097 7.168074 5.636664 5.241296 4.765925 3.451777 2.172571 3.914679 2.180262 1.094687 3.445367 2.691632 2.914450 3.406079 3.742142 4.148711 4.290879 8.416955 8.981065 8.149198 9.160948 7.063087 6.775345 7.399711 7.541291 5.942905 4.668935 6.340077 2.501949 5.009432 0.000000 2.882320 4.813493 7.876690 6.523238 10.757628 10.211287 9.858309 8.893290 8.505613 6.043419 4.666106 3.456114 3.921939 2.172974 2.184611 3.445067 1.095603 4.537959 5.045082 5.645739 6.452178 6.934140 7.279774 11.044446 11.728040 10.168659 10.999066 10.431562 9.787263 8.613074 9.169340 8.792173 7.874207 6.809347 5.013643 2.517851 4.352333 0.000000 2.980382 7.253345 7.836510 6.833330 10.136295 10.011256 8.819482 9.194400 7.903782 7.127058 6.424424 5.098619 4.309834 5.010138 3.159121 3.272331 4.151780 2.179083 1.094945 3.445806 2.183212 3.926492 3.448268 10.680767 10.851258 9.700115 11.041647 9.121628 8.412621 9.205974 9.811348 8.491582 6.918775 8.137281 4.838640 5.921194 3.077831 4.577671 0.000000 2.915754 9.073237 9.461687 8.482008 11.656371 11.869806 10.300524 10.882878 9.152216 8.906499 8.203682 6.752110 5.790501 6.572752 4.201126 4.438630 5.431675 2.176160 3.445118 1.094811 3.924385 2.185808 3.447346 11.827102 12.492239 11.934723 12.877596 10.287780 10.314138 11.168982 11.115155 9.238563 8.156691 9.980503 6.278270 7.534493 3.854857 5.681554 4.345095 0.000000 5.017928 9.257167 8.704559 8.005824 10.456144 10.625692 8.997734 10.114287 8.408383 8.626751 8.264382 7.064552 5.989463 7.285130 5.376972 5.054424 6.540047 3.435419 2.173150 3.925302 1.095646 3.442461 2.182687 11.060344 10.988221 10.246946 11.715069 9.061102 8.482740 10.310074 10.803672 9.041570 7.346753 9.649915 6.128141 8.253109 4.385360 7.047155 2.509202 5.020013 0.000000 4.982093 10.767647 10.230091 9.487213 11.977085 12.431688 10.494803 11.708530 9.632091 10.178460 9.739526 8.361483 7.157118 8.454564 6.062813 5.900834 7.431595 3.436555 3.927184 2.175608 3.443227 1.095570 2.181245 12.213828 12.652988 12.420761 13.498998 10.276824 10.410644 12.131001 12.039327 9.788722 8.562915 11.280074 7.350733 9.494298 4.988735 7.816536 5.022028 2.512827 4.351236 0.000000 5.763498 10.843488 9.880028 9.271349 11.398890 11.845998 9.866728 11.350449 9.277145 10.052107 9.762018 8.487529 7.235285 8.741925 6.512220 6.141902 7.867399 3.921367 3.445305 3.445282 2.181778 2.180167 1.095622 11.838413 11.923435 11.633465 12.949256 9.670283 9.537238 11.737321 11.888543 9.686634 8.178408 11.130068 7.281779 9.789232 5.200335 8.357817 4.353317 4.353953 2.515347 2.514860 0.000000 0.3364716 0.0991055 0.0793139 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13220 LenP2D= 40348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.86D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1316.98878206217 -1317.12139583680 -0.132613774630 -1317.22048783575 -0.099091998953 -1315.14587845123 2.074609384524 -1317.18322949670 -2.037351045471 -1317.38118814433 -0.197958647635 -1317.39041156320 -0.009223418866 -1317.39387531453 -0.003463751332 -1317.39457772327 -0.000702408739 -1317.39462286193 -0.000045138665 -1317.39462748144 -0.000004619502 -1317.39460584242 0.000021639013 -1317.39460589738 -0.000000054960 -1317.39460622380 -0.000000326417 -1317.39460657038 -0.000000346583 -1317.39460662180 -0.000000051412 -1317.39460662450 -0.000000002704 -1317.39460662469 -0.000000000188 -1317.39460662479 -0.000000000105 -1317.39460662478 0.000000000010 -1317.39460662 20 1.313389330570e+03 -6.817320486314e+03 2.320383724321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14096090e-01 1.71277684e+00 -6.13398494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025389901 -0.021180325 -0.020111558 -0.015134909 -0.057983459 0.032670573 -0.069693638 0.039011135 -0.035717871 0.029889741 -0.026785290 0.034583373 -0.003182358 0.002859290 -0.000848605 -0.000527483 0.000318080 -0.002568257 -0.001111453 -0.000803438 -0.001720967 0.004417518 -0.000854154 -0.009871731 -0.000462399 -0.003168352 0.010144758 0.022894841 -0.011161754 -0.017801096 0.011655586 0.033920010 -0.017955249 -0.035077749 -0.004422649 0.006644718 0.012005019 0.018923924 -0.012588600 0.019121093 -0.015130229 0.004199529 -0.002990266 0.003646074 0.002802769 -0.006130964 0.012054003 -0.007125057 0.003546810 -0.014337676 0.005356242 -0.003787457 0.003038743 0.000688735 -0.002071515 -0.005727782 0.014031338 0.004100009 0.004080287 -0.014115926 -0.001655408 0.000554526 0.009955009 0.004156702 0.009140994 -0.003414058 0.001925380 0.012762153 0.005475423 0.002535257 0.005837570 0.004873331 -0.005346968 0.003810834 -0.003053341 -0.001647285 -0.005203693 -0.003787726 0.004903648 0.005202013 -0.003310456 -0.003446270 -0.000119760 0.006619940 -0.001898810 -0.005182813 -0.003904382 0.005021920 -0.004484988 -0.002279965 0.005919168 0.010748643 0.008071812 0.003459915 0.008941159 0.010600121 0.002642804 -0.005603797 0.001556316 -0.006321661 0.004652044 -0.000228752 -0.007083063 0.001951216 0.000510414 -0.006284628 -0.003161687 0.002805815 0.004850221 0.003601899 -0.002238078 0.006080348 -0.001141708 0.000679040 -0.001705665 -0.006115894 0.000311471 -0.000574941 -0.003066672 -0.005540126 -0.000887642 -0.000241153 0.006331633 0.001657898 0.004954773 -0.003820325 0.000848754 0.005867905 0.003089766 0.069693638 0.013846109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.45927675359 -1317.45946422529 -0.000187471700 -1317.45946151599 0.000002709299 -1317.45946500655 -0.000003490560 -1317.45941604131 0.000048965241 -1317.45941368315 0.000002358163 -1317.45941653758 -0.000002854434 -1317.45941640663 0.000000130955 -1317.45941661148 -0.000000204855 -1317.45941661871 -0.000000007222 -1317.45941661911 -0.000000000408 -1317.45941661921 -0.000000000093 -1317.45941661919 0.000000000020 -1317.45941662 13 1.311687030900e+03 -6.740473012479e+03 2.283172942721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22734 0.97810 1.00708 1.07929 0.85862 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0.000000794 -0.000010647 -0.000001929 -0.000011239 0.000001771 0.000004533 -0.000008174 -0.000009850 304.2810999999998 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000033072 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2810999999998 0 1 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31190.inp" -scrdir="/scratch/" chk=000033072-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 000033072 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 32 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000063 0.083445 0.026351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657508e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.1536616600 278 644 278 86 86 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 43 43 43 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 0 304.2810999999998 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.830654 0.000000 8.368461 4.697476 0.000000 7.157085 3.583480 1.360163 0.000000 10.978934 7.458908 2.919246 4.274466 0.000000 10.814458 6.459373 2.499321 3.764339 1.544490 0.000000 9.777082 7.169446 2.500556 3.671128 1.545234 2.526378 0.000000 9.675802 5.045051 1.484838 2.519042 2.563464 1.546002 2.977332 0.000000 8.516486 5.944839 1.481526 2.386656 2.534985 2.951946 1.540544 2.536607 0.000000 7.211272 2.343351 2.355701 1.329231 5.173926 4.332262 4.831814 2.918207 3.631938 0.000000 6.185946 1.283848 3.737291 2.482686 6.617977 5.799730 6.140843 4.396149 4.854489 1.479993 0.000000 4.686668 2.409727 4.447809 3.088615 7.354928 6.768968 6.588450 5.440767 5.232454 2.645947 1.504785 0.000000 4.173992 3.731565 4.235895 2.985303 6.989623 6.685715 5.978991 5.504011 4.635382 3.168850 2.597742 1.422427 0.000000 4.107337 2.777670 5.853770 4.495720 8.767094 8.124273 8.008385 6.772051 6.652013 3.889054 2.493207 1.424032 2.442993 0.000000 1.841770 5.055645 6.681659 5.416075 9.406295 9.121041 8.312447 7.928429 7.000090 5.382909 4.349517 2.847476 2.445984 2.442343 0.000000 2.873415 4.872370 5.502252 4.328654 8.117653 7.951884 6.963324 6.839805 5.675000 4.577160 3.876324 2.463566 1.409936 2.820035 1.413963 0.000000 2.784380 4.182655 6.828697 5.482837 9.693168 9.195147 8.771416 7.897310 7.418767 5.102230 3.805549 2.465404 2.826392 1.405262 1.418681 2.451623 0.000000 1.844918 7.820129 8.380855 7.343010 10.701446 10.743222 9.346987 9.800482 8.261123 7.700357 6.952014 5.479879 4.547311 5.306195 2.891437 3.159693 4.186458 0.000000 2.845585 7.878130 8.147345 7.191201 10.348119 10.370635 8.962518 9.566220 8.037543 7.609339 6.970570 5.588176 4.619332 5.559332 3.394696 3.410949 4.608455 1.415620 0.000000 2.807937 8.887031 9.080204 8.132640 11.226852 11.435196 9.825313 10.530057 8.764893 8.612660 7.963715 6.511244 5.466445 6.419009 3.987128 4.096527 5.311391 1.413963 2.456234 0.000000 4.155717 8.985998 8.633016 7.846426 10.529665 10.713517 9.065614 10.079220 8.324319 8.441810 7.991074 6.687998 5.577674 6.832773 4.711338 4.473187 5.969448 2.444043 1.412744 2.829666 0.000000 4.132215 9.890435 9.531549 8.729703 11.408620 11.759840 9.933671 11.011163 9.043467 9.367155 8.879892 7.485138 6.307597 7.554920 5.160573 5.025392 6.531930 2.445656 2.831626 1.415191 2.448232 0.000000 4.668203 9.935572 9.319864 8.596637 11.068779 11.413131 9.563141 10.796556 8.830553 9.288542 8.892337 7.563139 6.356083 7.735518 5.458804 5.183936 6.811954 2.825747 2.453471 2.452403 1.415998 1.413658 0.000000 11.266667 7.710173 3.292738 4.597688 1.109585 2.186539 2.183573 2.846468 2.802822 5.461007 6.896603 7.648743 7.297490 9.051601 9.703914 8.420927 9.983611 11.049286 10.825442 11.490143 11.041352 11.709314 11.488641 0.000000 11.880470 8.434566 3.938883 5.283931 1.105552 2.186997 2.193493 3.519077 3.500803 6.171676 7.613153 8.344094 7.946653 9.753701 10.341480 9.036115 10.662362 11.503286 11.064418 12.013361 11.144353 12.100805 11.675090 1.779988 0.000000 10.771794 6.521605 2.824711 3.947407 2.176263 1.107232 2.791013 2.171745 3.362325 4.478810 5.870168 6.797329 6.714384 8.120844 9.094449 7.950004 9.168014 10.641186 10.134001 11.412209 10.437297 11.693641 11.227490 3.095339 2.500257 0.000000 11.763116 6.951738 3.436801 4.631197 2.197969 1.106215 3.499099 2.166538 3.953131 4.997377 6.453538 7.557103 7.602888 8.868579 10.033298 8.910471 10.012524 11.771589 11.425001 12.474027 11.800721 12.831929 12.507592 2.521141 2.543398 1.782816 0.000000 10.077570 8.067228 3.440746 4.503054 2.197886 3.498503 1.106037 3.985487 2.166858 5.736625 6.980085 7.279656 6.511068 8.687921 8.739982 7.347704 9.336408 9.497087 9.141504 9.826976 9.111069 9.813913 9.459214 2.517589 2.549906 3.807571 4.361225 0.000000 9.683070 7.229369 2.812705 3.840675 2.181997 2.790159 1.107187 3.364672 2.176271 4.961835 6.200918 6.595853 5.973416 7.984974 8.242865 6.915101 8.713985 9.172020 8.629268 9.735593 8.672303 9.786246 9.270587 3.097227 2.517459 2.597233 3.810701 1.785216 0.000000 9.688318 4.426465 2.117469 2.692263 3.503609 2.174918 3.920425 1.103451 3.448340 2.605075 3.995759 5.225925 5.543646 6.455652 7.886179 6.930712 7.678839 9.954470 9.689579 10.802564 10.300677 11.365482 11.128967 3.872226 4.336112 2.429475 2.533855 4.980041 4.095217 0.000000 9.997623 5.249137 2.133204 2.995349 2.918443 2.199080 3.500088 1.113409 2.921837 3.277077 4.685291 5.759804 5.872387 7.051257 8.258543 7.199637 8.192174 10.212763 10.118882 10.864445 10.676190 11.399503 11.308382 2.761733 3.908688 3.094714 2.459099 4.343987 4.140881 1.787894 0.000000 8.777797 6.249869 2.127763 2.893314 2.835957 3.419296 2.179046 2.891915 1.113625 4.023463 5.202405 5.579065 4.999920 6.964357 7.299714 5.997286 7.718209 8.588843 8.532185 8.971198 8.847429 9.288004 9.225766 2.649267 3.836816 4.091664 4.244060 2.459488 3.090852 3.889755 2.842936 0.000000 7.621887 5.936576 2.085654 2.426579 3.505885 3.920283 2.203644 3.432557 1.101788 3.755371 4.731250 4.794014 3.952612 6.179292 6.203877 4.828744 6.778669 7.243155 6.997332 7.724873 7.242277 7.962224 7.729811 3.838769 4.362469 4.134703 4.969753 2.562401 2.493614 4.187992 3.881244 1.789097 0.000000 8.211546 2.448476 2.687437 2.151823 5.148722 4.060811 5.132920 2.643043 4.115450 1.102189 2.146789 3.556478 4.246225 4.637077 6.372565 5.648400 5.946432 8.772099 8.666176 9.702829 9.503705 10.468327 10.376077 5.402821 6.105643 4.246544 4.511264 6.115382 5.294381 2.006249 2.918844 4.454882 4.480914 0.000000 5.046301 4.096612 3.334034 2.235973 5.973724 5.791929 4.909831 4.705761 3.576721 2.847941 2.830088 2.172700 1.091717 3.431403 3.436200 2.173768 3.918097 5.120568 5.070074 5.904407 5.805618 6.559065 6.514063 6.290476 6.919716 5.854605 6.755559 5.419900 4.940413 4.905031 5.110179 3.988386 2.861066 3.945956 0.000000 4.963903 2.380064 6.311559 4.986586 9.220047 8.425040 8.611692 7.033038 7.275719 4.118290 2.638323 2.164357 3.426338 1.094986 3.442448 3.914825 2.180353 6.294375 6.539973 7.423625 7.836946 8.593469 8.776505 9.491418 10.208703 8.421644 9.067560 9.368542 8.597205 6.571050 7.269732 7.574447 6.929130 4.639520 4.323333 0.000000 3.035834 5.850554 5.742429 4.735234 8.116377 8.148881 6.831097 7.168074 5.636664 5.241295 4.765925 3.451777 2.172572 3.914679 2.180262 1.094687 3.445367 2.691632 2.914450 3.406078 3.742142 4.148711 4.290879 8.416955 8.981065 8.149197 9.160947 7.063086 6.775344 7.399710 7.541290 5.942904 4.668934 6.340077 2.501948 5.009432 0.000000 2.882319 4.813493 7.876689 6.523238 10.757627 10.211286 9.858309 8.893290 8.505613 6.043419 4.666106 3.456113 3.921938 2.172973 2.184611 3.445067 1.095603 4.537959 5.045082 5.645738 6.452177 6.934140 7.279774 11.044446 11.728039 10.168659 10.999065 10.431561 9.787263 8.613073 9.169340 8.792173 7.874207 6.809347 5.013642 2.517850 4.352333 0.000000 2.980382 7.253345 7.836510 6.833330 10.136295 10.011256 8.819483 9.194400 7.903783 7.127058 6.424425 5.098620 4.309835 5.010138 3.159121 3.272331 4.151780 2.179084 1.094945 3.445806 2.183213 3.926493 3.448268 10.680768 10.851258 9.700115 11.041647 9.121629 8.412622 9.205974 9.811348 8.491582 6.918776 8.137281 4.838640 5.921194 3.077832 4.577671 0.000000 2.915754 9.073236 9.461687 8.482008 11.656370 11.869805 10.300524 10.882878 9.152216 8.906498 8.203682 6.752109 5.790500 6.572751 4.201126 4.438629 5.431674 2.176160 3.445118 1.094811 3.924385 2.185808 3.447346 11.827102 12.492239 11.934722 12.877595 10.287780 10.314137 11.168982 11.115154 9.238562 8.156690 9.980502 6.278270 7.534493 3.854856 5.681553 4.345095 0.000000 5.017928 9.257167 8.704559 8.005825 10.456144 10.625692 8.997735 10.114287 8.408383 8.626751 8.264382 7.064552 5.989463 7.285130 5.376972 5.054424 6.540046 3.435419 2.173149 3.925302 1.095646 3.442461 2.182686 11.060344 10.988221 10.246946 11.715069 9.061103 8.482741 10.310074 10.803672 9.041570 7.346753 9.649915 6.128141 8.253108 4.385360 7.047154 2.509202 5.020013 0.000000 4.982093 10.767647 10.230091 9.487213 11.977085 12.431688 10.494804 11.708530 9.632091 10.178459 9.739526 8.361482 7.157118 8.454563 6.062812 5.900833 7.431594 3.436555 3.927184 2.175609 3.443227 1.095570 2.181245 12.213828 12.652988 12.420761 13.498998 10.276824 10.410644 12.131000 12.039326 9.788721 8.562914 11.280074 7.350732 9.494297 4.988735 7.816536 5.022028 2.512827 4.351236 0.000000 5.763498 10.843488 9.880028 9.271349 11.398889 11.845998 9.866728 11.350449 9.277145 10.052106 9.762018 8.487529 7.235285 8.741925 6.512220 6.141901 7.867399 3.921368 3.445305 3.445283 2.181777 2.180167 1.095622 11.838412 11.923435 11.633465 12.949256 9.670283 9.537238 11.737321 11.888543 9.686633 8.178408 11.130068 7.281779 9.789231 5.200335 8.357817 4.353317 4.353953 2.515347 2.514861 0.000000 C19H20N2OS 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 0 304.2810999999998 AuxInfo=1/0/N:23,5,21,22,6,7,19,20,13,14,16,17,8,9,10,12,18,15,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:43SO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s2s10;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3364716 0.0991055 0.0793140 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= 16653 NPrTT= 83978 LenC2= 13220 LenP2D= 40348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.86D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1317.01685944631 -1316.18383689651 0.833022549802 -1316.92581970679 -0.741982810281 -1317.42226756084 -0.496447854050 -1317.43720630864 -0.014938747799 -1317.45668976118 -0.019483452535 -1317.45888976228 -0.002200001104 -1317.45923816047 -0.000348398186 -1317.45929209698 -0.000053936512 -1317.45931638233 -0.000024285348 -1317.45932262952 -0.000006247194 -1317.45942072400 -0.000098094481 -1317.45941391302 0.000006810983 -1317.45942138513 -0.000007472109 -1317.45942152407 -0.000000138945 -1317.45942163910 -0.000000115033 -1317.45942167183 -0.000000032730 -1317.45942167341 -0.000000001573 -1317.45942167359 -0.000000000184 -1317.45942167356 0.000000000026 -1317.45942167 20 1.311686966460e+03 -6.740472949150e+03 2.283172899356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873856. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.00D+02 2.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.86D+02 4.53D+00. 129 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.48D+00 1.04D-01. 129 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.03D-03 4.15D-03. 87 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.08D-07 3.77D-05. 13 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.97D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.67D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 619 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.067 9.698 300.724 16.099 6.842 152.278 562.289 7.175 669.152 49.299 32.947 286.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3994.400S Tue May 2 23:34:11 2017 -88.09391 -18.72899 -14.06596 -14.04729 -9.97172 -9.94907 -9.94431 -9.94337 -9.94061 -9.92560 -9.91814 -9.91796 -9.91754 -9.91743 -9.91673 -9.91644 -9.91239 -9.91212 -9.90771 -9.90580 -9.90475 -9.90084 -9.90058 -7.69531 -5.71868 -5.71323 -5.70465 -0.94769 -0.92060 -0.79837 -0.79361 -0.77917 -0.73015 -0.72457 -0.71074 -0.68638 -0.68482 -0.67331 -0.64406 -0.62908 -0.59251 -0.57158 -0.55661 -0.55026 -0.54536 -0.52840 -0.51423 -0.49570 -0.48624 -0.47010 -0.44496 -0.43166 -0.42707 -0.41764 -0.41411 -0.41072 -0.40475 -0.40059 -0.39797 -0.39186 -0.38430 -0.37868 -0.37093 -0.36129 -0.35747 -0.34760 -0.34244 -0.33305 -0.33093 -0.32805 -0.31500 -0.31439 -0.30980 -0.30310 -0.30250 -0.29716 -0.29510 -0.28721 -0.25291 -0.23715 -0.23397 -0.22894 -0.22459 -0.19472 -0.18715 -0.18564 -0.09385 -0.05519 -0.04908 -0.03793 -0.03249 0.01400 0.03440 0.03829 0.06507 0.07375 0.08529 0.08881 0.08977 0.09415 0.10815 0.10964 0.11425 0.12020 0.12513 0.12527 0.13027 0.13205 0.13591 0.14245 0.14438 0.14862 0.15667 0.15829 0.17005 0.17165 0.17774 0.18051 0.18623 0.18883 0.19924 0.20435 0.20581 0.20914 0.21461 0.21821 0.22787 0.23126 0.23356 0.25283 0.25744 0.26166 0.26437 0.27443 0.27989 0.28176 0.28331 0.28878 0.29479 0.30109 0.30565 0.31379 0.31726 0.32045 0.32259 0.32557 0.33218 0.33876 0.34697 0.34972 0.35414 0.35915 0.36381 0.36444 0.37058 0.37644 0.38138 0.38468 0.39003 0.39808 0.40197 0.40735 0.40999 0.41431 0.41586 0.41981 0.42569 0.42966 0.43428 0.43612 0.44400 0.44689 0.45042 0.45967 0.46065 0.47014 0.48434 0.48694 0.50271 0.51141 0.52582 0.53009 0.53445 0.54327 0.56097 0.57160 0.58182 0.59839 0.60185 0.60947 0.62064 0.63375 0.64138 0.66044 0.66554 0.67846 0.69240 0.70937 0.72170 0.74259 0.74645 0.76543 0.78464 0.79597 0.81017 0.81912 0.83532 0.84804 0.86388 0.89048 0.89709 0.90867 0.91908 0.92722 0.93150 0.93318 0.95856 0.96486 0.97278 0.97958 0.99046 1.00625 1.01580 1.02075 1.03907 1.04962 1.06675 1.08078 1.08832 1.09354 1.11102 1.12430 1.12765 1.14225 1.15672 1.17070 1.18221 1.20726 1.22692 1.23682 1.23947 1.30567 1.32917 1.33950 1.38378 1.42035 1.43613 1.47499 1.50431 1.57716 1.71228 5.14039 5.15801 5.26942 7.49910 22.28035 22.30197 22.46081 22.49568 22.52059 22.54182 22.54927 22.57659 22.58142 22.59733 22.62719 22.64376 22.64573 22.65042 22.65895 22.69166 22.73040 22.76107 22.79375 31.40972 31.56012 41.57436 191.76458 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 S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.235913 -0.258306 -0.090731 0.014775 -0.403428 -0.387450 -0.379714 -0.374872 -0.361614 -0.368783 0.074050 0.274789 -0.333383 -0.345816 -0.203662 -0.174092 -0.268785 -0.194730 -0.213770 -0.266624 -0.219638 -0.207463 -0.233493 0.199116 0.226137 0.212941 0.209297 0.206775 0.210983 0.229421 0.226397 0.209992 0.241369 0.223237 0.288734 0.280823 0.256580 0.244438 0.268174 0.257154 0.232194 0.231571 0.231492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N C C C C C C C C C C C C C C C C C C C 0.235913 -0.258306 -0.090731 0.014775 0.021825 0.034787 0.038044 0.080947 0.089747 -0.145546 0.074050 0.274789 -0.044650 -0.064993 -0.203662 0.082489 -0.024347 -0.194730 0.054404 -0.009470 0.012556 0.024108 -0.002000 0.00000 1.36035890e+00 -2.77557280e+00 -1.64042616e-01 3.57067182e+02 9.69835472e+00 3.00724432e+02 1.60987983e+01 6.84219470e+00 1.52278028e+02 -6.4109 -3.5548 -0.0018 -0.0008 0.0015 5.1442 12.9471 19.3107 23.5573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6865 18.9846 23.3717 31.9882 44.9977 50.8588 67.7824 91.3177 139.3205 155.1962 180.1330 198.0958 209.5692 242.3271 252.6535 260.8231 283.5836 325.7970 344.0142 353.0251 381.3677 401.7780 406.4865 416.2425 441.2585 454.3126 474.6990 491.0005 514.3772 534.0613 602.8379 610.3354 627.5828 662.7279 673.9881 678.3938 695.4043 746.4628 747.9868 754.3730 774.0203 800.7212 847.6723 849.0878 852.4071 854.4628 859.4412 895.3747 919.7496 922.1420 949.1420 976.9120 985.0089 991.3976 994.9579 996.1887 1001.3186 1002.9060 1015.4005 1045.7584 1060.0641 1072.6788 1074.9021 1083.6209 1089.9520 1105.6921 1113.3414 1123.4635 1152.9845 1171.5052 1171.9619 1183.1938 1192.4320 1242.9665 1258.7515 1268.1417 1295.3301 1296.6844 1302.6566 1304.0536 1331.7639 1341.9492 1348.1516 1351.8970 1356.4852 1362.6570 1374.1525 1377.9123 1406.0092 1426.3122 1457.9873 1459.2921 1462.3437 1466.2129 1468.3148 1473.5792 1476.6901 1498.3797 1535.2533 1567.5946 1586.4104 1587.2440 1598.2416 2924.9873 2930.7349 2974.5708 2991.6719 2992.9637 3044.9488 3050.3045 3054.6875 3060.2120 3064.8224 3082.6191 3128.4409 3136.1440 3137.7142 3146.1630 3150.7495 3158.8479 3160.8454 3169.7785 3179.5359 6.4455 3.6863 3.8083 4.1343 3.6989 4.0781 5.3040 7.8576 5.0543 4.2878 5.4413 3.2557 2.7297 3.3260 4.4925 4.8381 5.4112 3.6971 5.9284 1.9229 4.5821 2.9544 2.9453 6.6363 3.0292 3.3744 3.4456 5.0737 4.7918 2.9082 3.6048 6.4175 6.9957 4.7655 4.6319 5.8809 2.2414 3.2892 4.0845 1.7034 3.7330 1.6010 1.2545 1.3768 2.7856 1.3109 1.4405 1.6509 2.3424 1.3692 1.3194 1.3911 6.2284 2.7367 1.3656 1.3176 1.3578 3.9255 3.3305 2.0497 3.4379 1.7690 2.4882 2.3659 1.4411 2.0459 1.3794 2.3163 1.3431 2.0255 1.0799 1.1161 1.1981 2.0825 1.2942 1.2714 1.6096 1.3160 1.3353 1.9649 1.2820 1.4122 1.4332 1.5986 3.8439 1.6115 7.8757 2.0670 4.2460 2.1142 1.0903 2.0761 1.0992 1.0838 1.0876 2.2925 1.1102 7.9936 5.3461 7.1559 6.3328 5.9922 6.1890 1.0705 1.0694 1.0644 1.0617 1.0605 1.0963 1.0940 1.0980 1.0978 1.0932 1.0920 1.0848 1.0885 1.0884 1.0896 1.0928 1.0967 1.0955 1.1016 1.0947 0.0005 0.0008 0.0012 0.0025 0.0044 0.0062 0.0144 0.0386 0.0578 0.0608 0.1040 0.0753 0.0706 0.1151 0.1690 0.1939 0.2564 0.2312 0.4134 0.1412 0.3926 0.2810 0.2867 0.6774 0.3475 0.4103 0.4575 0.7207 0.7470 0.4887 0.7718 1.4085 1.6234 1.2332 1.2397 1.5946 0.6386 1.0798 1.3464 0.5711 1.3177 0.6048 0.5311 0.5848 1.1925 0.5639 0.6269 0.7798 1.1675 0.6860 0.7003 0.7822 3.5605 1.5848 0.7965 0.7704 0.8021 2.3263 2.0232 1.3207 2.2762 1.1993 1.6938 1.6368 1.0087 1.4737 1.0074 1.7225 1.0520 1.6378 0.8739 0.9206 1.0037 1.8956 1.2082 1.2047 1.5912 1.3037 1.3350 1.9687 1.3397 1.4983 1.5347 1.7214 4.1672 1.7630 8.7622 2.3122 4.9454 2.5341 1.3655 2.6048 1.3850 1.3728 1.3815 2.9330 1.4264 10.5739 7.4241 10.3605 9.3903 8.8945 9.3144 5.3959 5.4117 5.5490 5.5988 5.5970 5.9887 5.9975 6.0364 6.0574 6.0499 6.1141 6.2556 6.3079 6.3136 6.3547 6.3916 6.4475 6.4484 6.5210 6.5205 0.8625 0.5086 0.3654 0.2132 0.3748 0.7598 0.9937 1.3922 1.2978 3.1426 0.4210 1.0647 1.8786 12.3428 1.4249 1.4515 4.0442 8.1248 1.4029 5.6601 27.0033 0.9856 0.7035 0.1061 0.2723 4.3020 18.7670 21.9852 3.1382 6.8074 4.6705 0.3122 2.9689 22.9647 14.6490 6.3812 47.1705 17.1457 7.8514 44.4368 69.4805 17.6815 2.2632 43.5235 3.4560 16.9296 43.8398 23.1932 9.5785 2.4019 4.0110 0.0226 9.9757 71.4254 4.0566 0.4510 0.3697 30.9942 18.1945 6.2963 41.2647 9.2002 22.9372 62.9502 30.8875 48.6465 18.9923 5.4817 12.0559 112.5192 5.0276 2.5697 23.5218 1.1951 20.7580 14.9248 24.1710 2.2020 17.6366 415.3438 14.0245 2.6237 0.9213 21.6500 5.4157 20.6922 1.1994 47.7372 20.3029 10.3516 6.1544 38.4032 45.6387 18.3619 23.4602 8.0995 3.3968 194.7669 296.8413 69.5196 5.6183 45.1132 117.3694 36.4125 73.2700 40.3473 28.8001 30.6515 71.8739 10.7301 34.5308 63.3190 48.6028 18.7406 0.5881 4.4768 6.2783 3.8822 15.8503 20.4332 6.7726 18.5278 15.0326 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.04 0.22 0.03 0.04 -0.24 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 -0.03 -0.03 0.08 -0.01 0.01 0.00 -0.03 -0.02 0.15 -0.02 -0.02 -0.05 -0.05 -0.05 0.11 0.00 0.01 -0.11 0.01 0.02 -0.14 0.00 0.03 -0.05 -0.02 0.02 0.01 0.01 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