Gaussian 09 GINC-KIMIK2133 CBGUSER 000058834 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-304.inp" -scrdir="/scratch/" chk=000058834.chk nprocshared=8 mem=31GB #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 000058834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 5 14 15 12 13 4 6 7 21 5 22 23 24 25 8 9 10 11 12 26 13 27 16 28 17 29 19 20 30 31 32 33 34 35 18 36 18 37 38 39 40 41 42 43 44 1.459 1.4635 1.4636 1.3519 1.352 1.5513 1.5234 1.5258 1.0999 1.5331 1.0975 1.0963 1.0983 1.0964 1.3745 1.3745 1.3782 1.3781 1.3857 1.0844 1.3856 1.0837 1.3949 1.0857 1.3949 1.0829 1.4924 1.4926 1.094 1.0962 1.097 1.0958 1.0957 1.0959 1.3947 1.0862 1.3949 1.0861 1.086 1.095 1.0946 1.0947 1.0949 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 12 4 4 4 6 6 7 3 3 3 5 5 22 1 1 1 4 4 24 3 3 8 3 3 10 6 6 12 6 6 13 7 7 16 7 7 17 2 2 8 2 2 9 1 1 1 30 30 31 1 1 1 33 33 34 10 10 18 11 11 18 16 16 17 12 12 12 39 39 40 13 13 13 42 42 43 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 15 15 13 6 7 21 7 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 9 9 10 11 11 12 26 26 13 27 27 16 28 28 17 29 29 8 19 19 9 20 20 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.5864 110.5845 110.3198 116.3671 113.668 113.1261 105.6535 111.2216 107.8818 104.5665 112.5293 110.4931 111.112 105.0028 111.9459 105.3379 110.1902 111.1091 110.4329 108.9937 109.7935 106.2355 118.9512 118.9788 122.07 118.7545 118.7745 122.471 116.7415 122.2337 121.0248 116.7381 122.6692 120.5911 118.7591 121.7567 119.4842 118.7577 123.8788 117.3543 124.0394 116.611 119.3496 124.044 116.5884 119.3676 112.287 112.4332 110.2013 109.0704 104.8975 107.5795 110.5347 110.6146 112.1805 106.497 108.3996 108.4136 120.0078 119.995 119.9972 120.0057 120.0393 119.9545 119.9987 120.0047 119.9966 111.0587 110.3411 110.3447 107.9619 107.9598 109.0967 111.0526 110.3417 110.3335 107.9597 107.9717 109.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 13 13 12 12 6 6 6 7 7 7 21 21 21 4 4 7 7 21 21 4 4 6 6 21 21 3 3 3 22 22 22 23 23 23 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 2 2 2 8 8 8 2 2 2 9 9 9 10 10 36 36 11 11 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 12 12 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 4 24 25 4 24 25 30 31 32 30 31 32 33 34 35 33 34 35 8 19 9 20 5 22 23 5 22 23 5 22 23 8 9 8 9 8 9 10 11 10 11 10 11 1 24 25 1 24 25 1 24 25 12 26 12 26 13 27 13 27 16 28 16 28 17 29 17 29 2 19 2 19 2 20 2 20 18 36 18 36 18 37 18 37 39 40 41 39 40 41 42 43 44 42 43 44 17 38 17 38 16 38 16 38 -61.7733 59.136 176.7584 175.726 -63.3647 54.2577 70.3663 -53.0851 -173.0907 -166.9786 69.57 -50.4355 -59.3953 -177.0978 61.7164 177.9484 60.2459 -60.9398 0.0128 -179.9761 -0.0043 179.9305 -54.8903 62.1247 178.6766 177.0166 -65.9684 50.5835 63.2078 -179.7771 -63.2253 115.2062 -64.8685 -115.7276 64.1978 -1.5995 178.3259 -149.9785 29.9996 80.6679 -99.354 -35.5147 144.4634 -59.3508 178.4817 62.4972 -179.5871 58.2455 -57.739 66.6329 -55.5345 -171.519 179.9372 -0.0559 0.0142 -179.9789 -179.9296 0.5319 -0.0067 -179.5452 179.9876 -0.0678 0.0104 179.955 -179.9857 1.1446 -0.0085 -178.8782 -0.0177 179.9709 179.9755 -0.0359 0.0014 -179.9316 179.5501 -0.3829 -0.0095 179.9598 -179.9554 0.0139 0.0056 -179.7403 178.9491 -0.7968 0.0228 119.7043 -119.6584 -179.9666 -60.2852 60.3522 0.2172 119.8924 -119.4676 -179.8448 -60.1696 60.4704 0.007 179.9217 -179.9622 -0.0475 -0.0051 -179.9198 179.7411 -0.1736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12877 LenP2D= 40820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00226 0.00367 0.00435 0.00470 0.00847 0.00864 0.00880 0.01041 0.01558 0.01610 0.01687 0.01847 0.02142 0.02157 0.02158 0.02159 0.02194 0.02227 0.02274 0.02295 0.02312 0.02336 0.02354 0.02381 0.02400 0.02460 0.03633 0.04035 0.04386 0.04789 0.05197 0.05594 0.06455 0.07075 0.07082 0.07245 0.07281 0.07391 0.07425 0.07472 0.07506 0.08438 0.09614 0.12328 0.13042 0.15004 0.15856 0.15945 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16020 0.16039 0.16072 0.16080 0.16164 0.17571 0.17921 0.18840 0.19005 0.21974 0.22000 0.22067 0.22372 0.23476 0.23523 0.24291 0.24699 0.25004 0.25013 0.25439 0.25901 0.28040 0.29610 0.30364 0.30955 0.33170 0.33671 0.33784 0.33922 0.34005 0.34041 0.34116 0.34129 0.34140 0.34174 0.34227 0.34240 0.34249 0.34270 0.34281 0.34291 0.34353 0.34391 0.34663 0.35261 0.35266 0.35287 0.35317 0.35540 0.35580 0.35698 0.36567 0.36886 0.39274 0.42462 0.43355 0.44175 0.46326 0.46501 0.47647 0.48088 0.49278 0.49445 0.49969 0.53943 0.54778 RFO step: Lambda=-1.17492604D-07. 1 2 3 0.00196853 0.00000194 0.00000000 0.00000148 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.80566 2.79234 2.79314 2.59058 2.59267 2.94372 2.90226 2.89911 2.09309 2.91729 2.09389 2.09234 2.12015 2.09038 2.67554 2.67547 2.68431 2.68014 2.67878 2.07182 2.67726 2.07038 2.66638 2.07374 2.67344 2.07012 2.86619 2.86579 2.08530 2.11685 2.08749 2.08840 2.08816 2.11607 2.67457 2.07129 2.66914 2.07164 2.07082 2.08067 2.09082 2.09054 2.08060 2.09048 2.09064 1.97732 1.94824 1.95018 2.06715 1.92998 1.97842 1.84846 1.95034 1.86134 1.88805 1.97948 1.92458 1.89755 1.87423 1.92332 1.86109 1.98379 1.94358 1.87210 1.89231 1.90209 1.86601 2.10305 2.12932 2.05045 2.07388 2.14819 2.06092 2.09469 2.08851 2.09997 2.09281 2.10326 2.08688 2.11584 2.07825 2.08909 2.11096 2.09550 2.07671 2.12955 2.03549 2.11814 2.13170 2.03365 2.11782 1.92865 1.97263 1.90996 1.88462 1.87920 1.88599 1.91342 1.91533 1.97833 1.88813 1.88323 1.88303 2.09594 2.09246 2.09478 2.09987 2.08945 2.09386 2.08284 2.10002 2.10033 1.90995 1.94458 1.94201 1.89879 1.89723 1.87000 1.91003 1.94170 1.94422 1.89814 1.89815 1.87035 -1.13660 1.00679 3.04287 2.92677 -1.21303 0.82305 1.05861 -1.05555 3.12503 -3.00577 1.16326 -0.93936 -0.99374 -3.06517 1.11159 3.05502 0.98359 -1.12284 -0.00361 3.13544 0.00133 -3.13404 -1.11957 0.98299 3.01758 2.95779 -1.22284 0.81175 0.89042 2.99298 -1.25562 1.65711 -1.45457 -2.40468 0.76682 -0.34479 2.82671 -2.75989 0.40395 1.32828 -1.79106 -0.71556 2.44828 -0.95660 -3.12791 1.13015 -3.08742 1.02445 -1.00067 1.17518 -0.99613 -3.02125 -3.11161 0.02495 0.00139 3.13794 3.10898 -0.05564 -0.00356 3.11501 -3.12153 0.01588 -0.00107 3.13635 3.12087 -0.02709 0.00137 3.13660 0.00226 -3.13667 -3.13426 0.00999 0.00230 3.13737 -3.11648 0.01858 0.00094 -3.13906 -3.13645 0.00674 -0.00155 3.13946 -3.13684 0.00416 0.02221 2.12275 -2.07474 -3.12191 -1.02137 1.06432 -0.00454 2.09340 -2.10410 -3.13996 -1.04201 1.04366 -0.00107 -3.13995 3.13893 0.00004 0.00137 3.14025 -3.13963 -0.00075 0.00001 -0.00002 -0.00002 0.00000 0.00006 0.00004 0.00005 -0.00009 -0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 -0.00002 -0.00002 0.00004 0.00006 0.00010 0.00020 -0.00015 0.00004 -0.00006 0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00006 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00013 -0.00007 -0.00002 -0.00005 -0.00004 -0.00001 -0.00022 0.00011 0.00002 0.00013 0.00000 -0.00005 0.00002 0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00005 -0.00013 0.00006 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00003 0.00006 -0.00002 0.00003 0.00002 -0.00006 -0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00011 -0.00013 0.00011 -0.00014 0.00000 -0.00001 0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00039 0.00021 0.00029 0.00058 0.00040 0.00049 0.00052 0.00046 0.00050 0.00030 0.00024 0.00028 0.00010 0.00009 0.00008 0.00035 0.00034 0.00034 -0.00023 0.00002 -0.00010 0.00010 -0.00031 -0.00033 -0.00028 -0.00041 -0.00043 -0.00038 -0.00043 -0.00045 -0.00039 -0.00115 -0.00110 -0.00112 -0.00107 -0.00089 -0.00084 0.00087 0.00081 0.00085 0.00079 0.00068 0.00062 -0.00046 -0.00036 -0.00037 -0.00041 -0.00030 -0.00031 -0.00046 -0.00036 -0.00037 -0.00002 0.00008 -0.00007 0.00003 -0.00030 -0.00029 -0.00025 -0.00024 0.00009 0.00009 0.00015 0.00014 -0.00007 0.00001 -0.00013 -0.00005 0.00032 0.00006 0.00022 -0.00004 0.00034 0.00013 0.00034 0.00012 -0.00007 0.00002 -0.00006 0.00002 0.00004 0.00002 -0.00004 -0.00006 0.00274 0.00298 0.00297 0.00299 0.00323 0.00322 -0.00024 -0.00023 -0.00022 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00011 -0.00013 0.00004 0.00006 0.00006 0.00008 0.00013 0.00008 0.00008 0.00004 0.00003 0.00021 0.00011 -0.00036 -0.00005 -0.00001 -0.00007 -0.00004 -0.00009 0.00001 0.00000 -0.00002 0.00002 0.00010 -0.00009 0.00003 -0.00011 0.00000 -0.00006 0.00000 -0.00012 -0.00001 -0.00004 0.00001 -0.00003 -0.00004 -0.00007 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 -0.00006 -0.00019 -0.00006 -0.00001 -0.00015 0.00015 -0.00018 0.00005 -0.00015 0.00025 -0.00013 -0.00026 0.00025 -0.00001 0.00011 0.00004 0.00004 -0.00023 0.00003 0.00003 0.00010 0.00003 -0.00012 0.00015 -0.00004 0.00016 -0.00010 -0.00007 0.00006 -0.00008 0.00002 0.00001 0.00007 -0.00008 0.00001 -0.00011 0.00010 0.00004 -0.00019 0.00015 -0.00005 -0.00006 0.00010 0.00002 -0.00005 0.00003 0.00002 -0.00002 -0.00013 -0.00001 0.00013 0.00002 -0.00007 0.00001 -0.00004 0.00012 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00017 -0.00013 0.00023 -0.00012 -0.00011 -0.00004 0.00000 0.00001 0.00004 0.00006 -0.00006 0.00136 0.00126 0.00119 0.00165 0.00154 0.00148 0.00161 0.00162 0.00170 0.00125 0.00126 0.00134 0.00031 0.00019 0.00016 0.00059 0.00047 0.00045 -0.00021 -0.00027 -0.00016 -0.00010 -0.00074 -0.00103 -0.00098 -0.00082 -0.00110 -0.00105 -0.00109 -0.00138 -0.00133 -0.00122 -0.00103 -0.00109 -0.00090 -0.00085 -0.00066 0.00084 0.00104 0.00087 0.00108 0.00087 0.00107 -0.00114 -0.00090 -0.00101 -0.00073 -0.00048 -0.00059 -0.00083 -0.00058 -0.00069 -0.00011 -0.00007 -0.00029 -0.00025 -0.00025 -0.00021 -0.00006 -0.00003 0.00041 0.00044 0.00021 0.00025 -0.00045 -0.00063 -0.00025 -0.00043 0.00044 0.00050 0.00040 0.00046 0.00030 0.00023 0.00026 0.00019 -0.00001 0.00004 -0.00004 0.00000 0.00008 0.00013 0.00026 0.00031 0.00369 0.00406 0.00395 0.00363 0.00400 0.00389 -0.00019 -0.00017 -0.00025 -0.00012 -0.00010 -0.00018 -0.00017 -0.00015 -0.00022 -0.00019 0.00013 0.00011 0.00008 0.00006 2.80580 2.79242 2.79322 2.59062 2.59270 2.94393 2.90237 2.89875 2.09304 2.91728 2.09383 2.09230 2.12006 2.09038 2.67555 2.67545 2.68433 2.68023 2.67868 2.07186 2.67716 2.07037 2.66632 2.07375 2.67333 2.07012 2.86615 2.86580 2.08527 2.11680 2.08742 2.08835 2.08811 2.11604 2.67454 2.07127 2.66913 2.07163 2.07080 2.08064 2.09078 2.09056 2.08056 2.09047 2.09062 1.97725 1.94805 1.95012 2.06714 1.92983 1.97857 1.84828 1.95039 1.86119 1.88830 1.97935 1.92432 1.89781 1.87422 1.92343 1.86113 1.98383 1.94335 1.87213 1.89234 1.90219 1.86605 2.10293 2.12946 2.05042 2.07404 2.14809 2.06085 2.09475 2.08843 2.09999 2.09282 2.10333 2.08680 2.11585 2.07814 2.08919 2.11100 2.09531 2.07686 2.12951 2.03543 2.11824 2.13172 2.03360 2.11785 1.92867 1.97261 1.90983 1.88461 1.87933 1.88601 1.91335 1.91535 1.97829 1.88826 1.88317 1.88306 2.09597 2.09244 2.09478 2.09987 2.08945 2.09386 2.08283 2.10003 2.10032 1.90990 1.94476 1.94189 1.89902 1.89710 1.86990 1.90999 1.94170 1.94423 1.89818 1.89821 1.87028 -1.13523 1.00805 3.04406 2.92842 -1.21149 0.82453 1.06022 -1.05392 3.12672 -3.00452 1.16452 -0.93802 -0.99343 -3.06498 1.11175 3.05561 0.98407 -1.12239 -0.00381 3.13518 0.00116 -3.13413 -1.12031 0.98196 3.01659 2.95697 -1.22394 0.81069 0.88933 2.99161 -1.25694 1.65588 -1.45560 -2.40578 0.76592 -0.34565 2.82605 -2.75905 0.40499 1.32916 -1.78999 -0.71469 2.44935 -0.95774 -3.12880 1.12914 -3.08815 1.02397 -1.00126 1.17435 -0.99671 -3.02194 -3.11172 0.02487 0.00110 3.13769 3.10873 -0.05586 -0.00362 3.11498 -3.12112 0.01632 -0.00085 3.13660 3.12042 -0.02772 0.00112 3.13617 0.00270 -3.13617 -3.13386 0.01046 0.00260 3.13760 -3.11622 0.01878 0.00093 -3.13902 -3.13649 0.00674 -0.00147 3.13959 -3.13658 0.00447 0.02590 2.12681 -2.07079 -3.11828 -1.01737 1.06822 -0.00473 2.09323 -2.10435 -3.14008 -1.04212 1.04349 -0.00123 -3.14010 3.13871 -0.00015 0.00150 3.14036 -3.13955 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.009070 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.593042e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 5 14 15 12 13 4 6 7 21 5 22 23 24 25 8 9 10 11 12 26 13 27 16 28 17 29 19 20 30 31 32 33 34 35 18 36 18 37 38 39 40 41 42 43 44 1.4847 1.4776 1.4781 1.3709 1.372 1.5578 1.5358 1.5341 1.1076 1.5438 1.108 1.1072 1.1219 1.1062 1.4158 1.4158 1.4205 1.4183 1.4175 1.0964 1.4167 1.0956 1.411 1.0974 1.4147 1.0955 1.5167 1.5165 1.1035 1.1202 1.1047 1.1051 1.105 1.1198 1.4153 1.0961 1.4125 1.0963 1.0958 1.101 1.1064 1.1063 1.101 1.1062 1.1063 -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 = -0.0001|-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 = -0.0001|-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 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 5 5 14 12 4 4 4 6 6 7 3 3 3 5 5 22 1 1 1 4 4 24 3 3 8 3 3 10 6 6 12 6 6 13 7 7 16 7 7 17 2 2 8 2 2 9 1 1 1 30 30 31 1 1 1 33 33 34 10 10 18 11 11 18 16 16 17 12 12 12 39 39 40 13 13 13 42 42 43 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 15 15 13 6 7 21 7 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 9 9 10 11 11 12 26 26 13 27 27 16 28 28 17 29 29 8 19 19 9 20 20 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.2919 111.6258 111.7371 118.4392 110.5797 113.355 105.909 111.7463 106.6471 108.1775 113.4159 110.2702 108.7218 107.3855 110.1979 106.6324 113.6626 111.359 107.2635 108.4212 108.9817 106.9147 120.4958 122.0008 117.4823 118.8243 123.0821 118.0818 120.0169 119.6628 120.3196 119.9092 120.5082 119.5696 121.2288 119.0748 119.696 120.949 120.0633 118.9867 122.0145 116.6248 121.3605 122.1375 116.5194 121.3422 110.5036 113.0232 109.4328 107.9809 107.6703 108.0593 109.6311 109.7405 113.3498 108.1821 107.9009 107.8894 120.0888 119.8893 120.0218 120.3138 119.7166 119.9695 119.3378 120.3221 120.3399 109.432 111.4164 111.2692 108.7926 108.703 107.1434 109.4365 111.2511 111.3958 108.7556 108.756 107.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 13 13 12 12 6 6 6 7 7 7 21 21 21 4 4 7 7 21 21 4 4 6 6 21 21 3 3 3 22 22 22 23 23 23 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 2 2 2 8 8 8 2 2 2 9 9 9 10 10 36 36 11 11 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 12 12 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 4 24 25 4 24 25 30 31 32 30 31 32 33 34 35 33 34 35 8 19 9 20 5 22 23 5 22 23 5 22 23 8 9 8 9 8 9 10 11 10 11 10 11 1 24 25 1 24 25 1 24 25 12 26 12 26 13 27 13 27 16 28 16 28 17 29 17 29 2 19 2 19 2 20 2 20 18 36 18 36 18 37 18 37 39 40 41 39 40 41 42 43 44 42 43 44 17 38 17 38 16 38 16 -65.1223 57.6849 174.3436 167.6913 -69.5015 47.1572 60.6539 -60.4783 179.0508 -172.218 66.6497 -53.8212 -56.937 -175.6212 63.6892 175.0398 56.3557 -64.334 -0.2066 179.6476 0.076 -179.5671 -64.1466 56.3212 172.8943 169.4689 -70.0633 46.5097 51.0174 171.4852 -71.9417 94.9451 -83.3408 -137.7783 43.9358 -19.7552 161.9588 -158.1303 23.1444 76.1051 -102.6203 -40.9984 140.2763 -54.8091 -179.2159 64.7529 -176.8962 58.6969 -57.3342 67.333 -57.0739 -173.1051 -178.2819 1.4294 0.0797 179.791 178.1312 -3.1881 -0.2041 178.4767 -178.8506 0.9099 -0.0611 179.6993 178.8125 -1.5521 0.0783 179.7137 0.1293 -179.718 -179.5801 0.5726 0.132 179.758 -178.5613 1.0648 0.0536 -179.8549 -179.7053 0.3861 -0.0886 179.8776 -179.7278 0.2383 1.2725 121.6244 -118.874 -178.8724 -58.5204 60.9812 -0.2603 119.9432 -120.5563 -179.9064 -59.703 59.7976 -0.0611 -179.9059 179.8473 0.0025 0.0785 179.9232 -179.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 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0.90911 0.18907 0.08483 0.22630 1.17432 0.81398 0.75125 0.53504 0.91692 0.79423 0.93885 0.13049 0.21810 0.17016 1.17430 0.81397 0.75022 0.53055 0.91594 0.79754 0.94299 0.05627 0.20283 0.20365 1.17439 0.81397 0.77041 0.33142 0.86542 0.85356 0.85682 0.09664 0.12429 0.00307 1.17438 0.81394 0.76944 0.33983 0.83945 0.87970 0.85788 0.13237 0.08952 -0.00239 1.17424 0.81430 0.73455 0.68170 0.90361 0.85650 0.94244 0.17245 0.14462 0.22771 1.17425 0.81428 0.73653 0.67379 0.81745 0.93482 0.94631 0.09917 0.21394 0.21977 1.17438 0.81408 0.75589 0.51041 0.90875 0.77680 0.93831 0.02282 0.22001 0.11742 1.17438 0.81406 0.75379 0.52589 0.91672 0.77526 0.93363 0.09408 0.21214 0.08206 1.17437 0.81413 0.75470 0.51785 0.92369 0.78830 0.91669 0.15430 0.23012 -0.02509 1.17415 0.81426 0.72717 0.70648 0.90842 0.94048 0.90731 0.19525 0.24225 0.18778 1.17415 0.81425 0.72699 0.70683 0.94026 0.91058 0.90583 0.24174 0.19993 0.18668 0.51752 0.25810 0.52088 0.27890 0.51876 0.23508 0.52129 0.28216 0.51926 0.23866 0.51782 0.22168 0.51991 0.22721 0.52071 0.23522 0.52335 0.24034 0.51920 0.23938 0.51739 0.28540 0.51654 0.25935 0.51683 0.25034 0.51725 0.25727 0.51825 0.28971 0.52118 0.24965 0.52194 0.24968 0.52075 0.24753 0.51055 0.23625 0.51256 0.26261 0.51251 0.26145 0.51053 0.23591 0.51230 0.25880 0.51291 0.26378 0.9941 2.7141 0.5845 2.9489 -120.6421 -122.1903 -111.4636 -9.3009 1.8401 -0.4730 -2.5435 -4.0916 6.6351 -9.3009 1.8401 -0.4730 55.3001 17.4298 -10.7791 10.9602 -3.4994 -8.0879 14.3086 -16.3350 2.9164 3.1657 -3975.3974 -3270.6410 -1071.3519 -137.4642 9.6765 -39.6628 -34.3504 -27.5861 13.4504 -1296.3467 -815.5022 -719.8790 22.3229 -7.6856 8.2326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.773674 0.000000 3.043434 4.388640 0.000000 2.535215 5.126602 1.557751 0.000000 1.484694 5.211613 2.592515 1.543762 0.000000 3.669874 2.853283 1.535808 2.543069 3.106081 0.000000 4.404354 5.179949 1.534141 2.583593 3.954615 2.541297 0.000000 3.566646 2.439085 2.563252 3.431084 3.391048 1.415836 3.749840 0.000000 4.927308 2.440793 2.582199 3.345414 4.080239 1.415799 3.025897 2.420572 0.000000 5.226127 5.561678 2.544139 3.865642 5.077133 3.240985 1.420476 4.176299 3.726586 0.000000 5.243509 5.990440 2.596223 2.982022 4.519997 3.530826 1.418267 4.884201 3.598287 2.434321 0.000000 4.766378 1.370874 3.865267 4.645895 4.499450 2.453992 4.907979 1.417548 2.778475 5.244960 5.942861 0.000000 5.826334 1.371982 3.875866 4.582315 5.023162 2.451933 4.393642 2.775744 1.416747 4.903906 4.968562 2.356483 0.000000 1.477644 7.105861 3.681118 3.074915 2.474411 4.717990 4.704879 4.821919 5.969899 5.454030 5.399203 6.116746 7.032040 0.000000 1.478065 6.098039 4.325549 3.834171 2.450818 4.585568 5.772951 4.080242 5.793655 6.532753 6.649925 4.987533 6.428004 2.446596 0.000000 6.553857 6.619531 3.855728 5.026060 6.355092 4.516015 2.467164 5.507993 4.723030 1.410989 2.819990 6.467859 5.832455 6.636848 7.899756 0.000000 6.569717 6.986187 3.891358 4.382572 5.920287 4.730213 2.465091 6.065438 4.623236 2.814771 1.414726 7.048916 5.888304 6.593347 7.999466 2.440713 0.000000 7.141147 7.270374 4.390265 5.240917 6.717510 5.139338 2.857021 6.334091 5.110565 2.448753 2.452268 7.282860 6.277526 7.142939 8.556227 1.415323 1.412450 0.000000 5.370352 2.458321 5.121560 5.838680 5.392864 3.854088 6.244766 2.558852 4.294627 6.457454 7.367007 1.516722 3.725150 6.744881 5.207576 7.695945 8.477553 8.628914 0.000000 7.229302 2.457670 5.139741 5.735123 6.284932 3.852227 5.389177 4.291638 2.557747 5.873342 5.669213 3.723746 1.516512 8.402718 7.836394 6.553688 6.371810 6.787087 4.910449 0.000000 2.574037 4.821340 1.107616 2.144597 2.714374 2.135453 2.154205 2.605917 3.430496 2.693718 3.389108 4.013677 4.576429 3.099359 3.839224 4.069816 4.562236 4.840295 5.032913 5.951438 0.000000 3.455945 5.015414 2.202343 1.108041 2.152483 2.765487 2.926985 3.819994 3.089621 4.317726 2.920022 4.816712 4.273688 4.066369 4.588938 5.341817 4.289972 5.336571 6.116319 5.210240 3.073447 0.000000 2.863566 6.186863 2.181680 1.107217 2.188479 3.489461 2.721657 4.401050 4.272002 3.958567 2.861747 5.682998 5.584218 2.834403 4.263152 4.959506 4.135731 5.037668 6.847384 6.678153 2.540814 1.776514 0.000000 2.162500 6.063073 3.543491 2.176365 1.121935 4.104842 4.749278 4.444628 4.902828 5.969946 5.055860 5.448206 5.815553 2.748839 2.813942 7.168002 6.426624 7.369629 6.299300 6.952330 3.740103 2.460019 2.492270 0.000000 2.098269 4.359831 2.868034 2.172034 1.106179 2.789244 4.325726 2.823699 3.633552 5.398759 4.962770 3.687646 4.320341 3.399730 2.566834 6.717997 6.374170 7.140250 4.538270 5.583287 3.097935 2.451931 3.091481 1.790123 0.000000 2.945473 3.424158 2.762925 3.542144 3.228982 2.177848 4.057851 1.096362 3.420496 4.394757 5.297593 2.186456 3.871789 4.161100 3.341610 5.782069 6.498405 6.709048 2.782316 5.387284 2.364724 4.190715 4.379871 4.309012 2.835725 0.000000 5.442556 3.419401 2.809513 3.418850 4.459836 2.186258 2.776934 3.425144 1.095596 3.592288 2.928933 3.873161 2.177027 6.308091 6.461782 4.353313 3.823250 4.455888 5.388671 2.767542 3.820862 2.950203 4.170125 5.152486 4.197912 4.343941 0.000000 5.047147 5.314637 2.720829 4.195771 5.147461 3.189991 2.176462 3.768337 3.906061 1.097377 3.428906 4.812075 4.917952 5.361465 6.222093 2.174686 3.912138 3.441067 5.850711 6.031914 2.507166 4.801581 4.409209 6.146253 5.384928 3.832849 4.064900 0.000000 5.095050 6.108818 2.824818 2.630988 4.137778 3.718027 2.183610 5.082523 3.705401 3.434072 1.095462 6.108909 5.051672 5.272596 6.456447 3.915305 2.168768 3.436487 7.546050 5.690300 3.732389 2.264364 2.484131 4.468318 4.597722 5.521788 2.987060 4.343351 0.000000 2.131522 7.151632 3.216307 2.743745 2.748626 4.510755 3.942750 4.881499 5.705440 4.660091 4.559050 6.262369 6.905529 1.103491 3.403080 5.736879 5.656026 6.175799 7.067836 8.224103 2.683059 3.766788 2.219714 3.115098 3.760368 4.344139 5.894544 4.696261 4.524232 0.000000 2.175543 7.828121 4.462318 3.514803 2.793051 5.497280 5.444496 5.669359 6.643147 6.330798 5.920512 6.906962 7.703666 1.120186 2.809445 7.454319 7.109921 7.804733 7.537962 9.006519 4.061509 4.331232 3.139537 2.595469 3.758391 5.081990 6.903604 6.352673 5.613392 1.798801 0.000000 2.118919 7.634733 4.390578 4.055060 3.420733 5.358626 5.369693 5.257573 6.696925 5.892445 6.199218 6.521759 7.698087 1.104655 2.646885 7.059824 7.320049 7.706907 6.960400 9.128900 3.591438 5.092725 3.835507 3.761503 4.208065 4.421724 7.117443 5.632157 6.201237 1.782685 1.800633 0.000000 2.122160 5.290281 4.376801 4.047208 2.676596 4.253667 5.896999 3.518636 5.360934 6.638753 6.826108 4.181933 5.778409 3.399676 1.105134 8.040439 8.198636 8.739105 4.269872 7.168372 4.009140 4.656197 4.716456 3.171460 2.311212 2.879355 6.151426 6.276075 6.643555 4.230654 3.825159 3.644707 0.000000 2.123446 6.705770 4.914742 4.638543 3.406154 5.224049 6.288383 4.578976 6.523403 6.858928 7.277011 5.477942 7.141407 2.671483 1.105005 8.210314 8.565784 8.985041 5.496768 8.601266 4.214006 5.504667 4.959993 3.820357 3.582578 3.654686 7.232294 6.413394 7.203342 3.651003 3.142838 2.391693 1.790102 0.000000 2.179577 6.850226 5.078386 4.281570 2.792888 5.394122 6.497693 5.003117 6.495295 7.385397 7.209957 5.838994 7.124928 2.795549 1.119777 8.721314 8.575258 9.257780 6.058595 8.454325 4.718130 4.901234 4.605133 2.696432 2.967358 4.374061 7.086684 7.176183 6.867304 3.828710 2.697776 3.082296 1.798880 1.798645 0.000000 7.291668 7.150901 4.719610 5.989328 7.236631 5.264989 3.455824 6.089323 5.495996 2.175697 3.916046 6.970165 6.472997 7.351695 8.582440 1.096080 3.436115 2.181023 8.083773 7.171176 4.772057 6.369629 5.935337 8.101915 7.571031 6.302970 5.221271 2.500841 5.011379 6.469249 8.231025 7.646721 8.709052 8.786274 9.465754 0.000000 7.317114 7.746702 4.771376 5.009288 6.547213 5.589645 3.453251 6.968769 5.342452 3.911013 2.177350 7.909627 6.561992 7.281889 8.745367 3.436395 1.096264 2.178027 9.372796 6.872643 5.508280 4.746963 4.678691 6.906291 7.021722 7.442326 4.420619 5.008384 2.489035 6.341505 7.669613 8.070851 8.967753 9.371096 9.225156 4.345557 0.000000 8.212234 8.196941 5.486015 6.306365 7.794988 6.197126 3.952850 7.379404 6.079921 3.443203 3.446555 8.275860 7.173929 8.149874 9.634933 2.184037 2.181637 1.095830 9.612840 7.546168 5.913109 6.359721 6.049359 8.415230 8.227545 7.765099 5.371525 4.347434 4.340391 7.150274 8.787752 8.685467 9.831440 10.042571 10.330019 2.516969 2.513616 0.000000 6.380690 2.504509 5.989601 6.685691 6.275651 4.604283 7.033270 3.453239 4.754745 7.237891 8.077455 2.150327 3.875656 7.784477 6.174477 8.403276 9.140235 9.292052 1.101044 4.781313 6.013802 6.831372 7.733131 7.123934 5.342252 3.839381 5.816304 6.672812 8.232580 8.103684 8.538389 8.035728 5.179512 6.503407 6.951223 8.769046 9.995422 10.239022 0.000000 4.948155 3.211410 5.324127 5.794864 5.066912 4.217531 6.619353 2.879466 4.823068 6.971078 7.723542 2.179472 4.394825 6.351659 4.514184 8.287171 8.933310 9.189137 1.106413 5.618534 5.158119 6.119999 6.784579 5.874382 4.183720 2.830165 5.905995 6.382380 7.795032 6.835211 7.056256 6.530971 3.498412 4.789911 5.279745 8.738778 9.806736 10.215997 1.794805 0.000000 5.612700 3.193386 5.350590 6.252835 5.871070 4.223137 6.376378 2.893143 4.814850 6.363919 7.615604 2.177519 4.377391 6.872248 5.480866 7.566228 8.650066 8.634799 1.106268 5.591038 5.077195 6.673068 7.179467 6.853060 5.157592 2.863247 5.889198 5.604474 7.930348 7.156264 7.762899 6.937572 4.653516 5.569176 6.434360 7.819506 9.614196 9.586971 1.793682 1.780324 0.000000 7.861397 2.502655 6.003048 6.608624 6.987187 4.602090 6.363085 4.750997 3.452258 6.769324 6.734467 3.872730 2.150173 9.121426 8.306391 7.474664 7.444128 7.793578 4.779914 1.101007 6.723246 6.125829 7.602439 7.657973 6.174498 5.816776 3.825307 6.807821 6.763396 9.031964 9.737219 9.794613 7.528459 9.036255 8.925444 8.013960 7.962672 8.535963 4.407381 5.521209 5.489396 0.000000 7.783467 3.199185 5.364054 6.121351 6.879516 4.215963 5.305926 4.812244 2.883431 5.608304 5.502241 4.380711 2.177080 8.852932 8.525419 6.073208 5.975441 6.249455 5.599025 1.106232 6.186548 5.621219 6.966023 7.588830 6.299899 5.891548 2.824357 5.835588 5.666965 8.549186 9.505665 9.564261 7.931802 9.245680 9.198461 6.613585 6.452554 6.898542 5.504535 6.406603 6.125861 1.794213 0.000000 7.347704 3.204438 5.354871 5.670444 6.229984 4.221005 5.607141 4.820003 2.886336 6.301293 5.655150 4.389162 2.178959 8.486369 7.968950 6.958458 6.378590 6.997443 5.610696 1.106319 6.276541 4.961433 6.577853 6.739671 5.550437 5.898586 2.838613 6.602735 5.478544 8.311744 8.968574 9.307554 7.341951 8.831553 8.461122 7.687035 6.731574 7.748271 5.508855 6.170516 6.394805 1.794288 1.780445 0.000000 0.3346479 0.2742604 0.1772925 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= 243 243 243 243 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12774 LenP2D= 40374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.56D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.278582409086 -808.420016912188 -0.141434503103 -808.650818787336 -0.230801875147 -808.652147805939 -0.001329018603 -808.665936321704 -0.013788515765 -808.666963344568 -0.001027022864 -808.667000310246 -0.000036965678 -808.667004364291 -0.000004054046 -808.667207298847 -0.000202934556 -808.667208495449 -0.000001196602 -808.667208211295 0.000000284153 -808.667208719287 -0.000000507992 -808.667208728322 -0.000000009035 -808.667208728651 -0.000000000329 -808.667208728750 -0.000000000099 -808.667208728750 0.000000000000 -808.667208729 16 8.058457985267e+02 -4.962458614593e+03 1.805963334293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91118227e-01 1.06779777e+00 2.29949323e-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 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006033224 0.001375381 -0.007490958 -0.004281831 -0.004289262 -0.000292921 0.005520341 0.013401358 -0.007366687 -0.007806461 -0.014404827 0.008705325 0.011540283 -0.006983467 -0.005163495 0.037503734 0.044889755 0.000928867 -0.044398602 0.018423423 0.013500278 -0.005349220 -0.000332468 -0.008344817 -0.001370897 -0.006543748 0.008800192 0.011281904 -0.006626596 -0.018113321 0.021736300 -0.008112026 0.016023910 -0.021538744 -0.009844206 -0.016808818 -0.005274133 -0.021173398 0.017555086 0.001721930 0.002879095 -0.015397132 -0.004831846 -0.004932451 -0.009023986 0.003874729 -0.003745974 -0.013125651 0.008727366 -0.002279011 0.009088416 0.013382253 -0.004906373 0.000012571 -0.008071520 -0.005400843 -0.003796481 -0.004257865 -0.008641073 0.003772274 -0.006582804 0.002277366 -0.003381181 0.002906218 -0.005094583 0.005831033 0.003371328 0.003166592 -0.003043679 -0.000064150 0.009865786 0.012307785 -0.004222140 -0.004912589 -0.002610750 0.000062142 0.005015326 -0.003084278 0.005068394 0.000153157 0.004071285 -0.006031431 0.001646102 -0.003981964 -0.006275307 0.004307358 0.004216135 0.005640031 -0.003679988 0.001826387 0.002174617 0.009014697 0.011543797 -0.004434581 0.002534147 -0.003897584 -0.002390931 -0.005498347 0.002393977 -0.000132812 0.003857606 -0.005009971 -0.004495334 0.009897423 0.010527290 0.002890078 -0.001871301 -0.006013193 0.004535652 -0.000749109 0.005388693 0.006472073 -0.002296920 -0.000714185 -0.001645544 -0.003645277 0.001989195 -0.004033076 0.006057378 -0.003901694 0.001113739 0.001315580 -0.007978540 -0.003441382 -0.002095919 -0.001869343 0.006309269 -0.003288761 0.003776334 0.001131457 0.001270987 0.008151798 0.044889755 0.009888246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.690977179627 -808.691030904887 -0.000053725259 -808.691036785435 -0.000005880549 -808.691036609774 0.000000175661 -808.691037859069 -0.000001249295 -808.691037968236 -0.000000109166 -808.691038054234 -0.000000085998 -808.691038055549 -0.000000001316 -808.691038055654 -0.000000000104 -808.691038055680 -0.000000000027 -808.691038056 10 8.043885216834e+02 -4.904538673511e+03 1.777874263225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.992109 -13.978068 -9.933009 -9.932664 -9.918349 -9.917953 -9.913014 -9.911951 -9.911303 -9.909226 -9.904966 -9.904391 -9.903772 -9.902163 -9.900812 -9.898501 -9.895427 -9.894760 -9.880876 -9.879312 -0.850294 -0.836771 -0.779304 -0.745111 -0.710192 -0.696876 -0.675152 -0.670956 -0.643182 -0.637826 -0.619223 -0.610070 -0.574407 -0.542536 -0.535910 -0.528623 -0.518457 -0.491519 -0.461037 -0.442885 -0.433016 -0.422823 -0.419903 -0.407952 -0.399323 -0.396892 -0.385800 -0.379865 -0.374296 -0.371292 -0.367427 -0.359747 -0.354486 -0.352558 -0.345173 -0.336752 -0.328228 -0.327297 -0.323830 -0.319398 -0.312644 -0.308495 -0.304636 -0.302225 -0.290902 -0.288214 -0.282062 -0.235688 -0.224054 -0.215902 -0.210513 -0.188917 -0.164149 -0.045263 -0.037167 -0.036940 -0.029282 0.067628 0.082582 0.083794 0.088033 0.094131 0.098929 0.102670 0.105768 0.111869 0.117132 0.120753 0.129398 0.131711 0.135617 0.138359 0.142411 0.146230 0.151540 0.157192 0.162615 0.164556 0.167995 0.170967 0.173263 0.179058 0.184204 0.191967 0.197141 0.202444 0.203600 0.210639 0.213652 0.217963 0.224277 0.230777 0.237538 0.242118 0.246361 0.247848 0.261569 0.266155 0.269603 0.271741 0.279208 0.279386 0.284022 0.293969 0.295450 0.305619 0.310046 0.312705 0.319622 0.326713 0.333828 0.343750 0.344693 0.348278 0.354709 0.359312 0.361056 0.366123 0.372444 0.376214 0.382252 0.389081 0.389933 0.403144 0.407187 0.408752 0.420025 0.420792 0.423541 0.427922 0.436691 0.437863 0.447284 0.464037 0.465923 0.474002 0.475766 0.486873 0.491550 0.504781 0.533611 0.542332 0.552411 0.564795 0.598278 0.607207 0.610622 0.618493 0.622599 0.630241 0.642801 0.651800 0.663711 0.671890 0.673564 0.699399 0.705950 0.722801 0.746521 0.787729 0.798873 0.828593 0.838807 0.856276 0.871944 0.880863 0.907612 0.918994 0.925138 0.936644 0.939413 0.956955 0.968230 0.982948 0.990361 1.016947 1.025341 1.033265 1.040132 1.054115 1.063628 1.070239 1.072127 1.084463 1.091162 1.102687 1.120153 1.126426 1.132754 1.140536 1.161363 1.167332 1.178780 1.203472 1.209936 1.243318 1.260038 1.264213 1.305291 1.308418 1.351994 1.363070 1.393503 1.420063 1.452981 1.486562 1.513642 1.548768 22.327572 22.405769 22.519176 22.537907 22.556082 22.561091 22.582406 22.596318 22.609919 22.643960 22.646814 22.655645 22.676655 22.692187 22.725798 22.742586 22.775337 22.792806 31.522952 31.555491 22.050274 22.045825 15.956181 15.956108 15.958200 15.954730 15.954973 15.957698 15.957742 15.956161 15.955585 15.955678 15.956298 15.954457 15.954582 15.956800 15.952588 15.952663 15.955498 15.955471 1.797389 1.740065 1.467704 1.525066 1.553493 1.605926 1.550643 1.596958 1.441129 1.417047 1.531374 1.501468 1.437881 1.455173 1.526809 1.575345 1.458093 1.404835 1.012858 1.120660 1.234506 1.156416 1.109605 1.185825 1.272211 1.313644 1.300932 1.062342 1.085459 1.206074 1.187466 0.939611 1.267594 1.173454 1.079297 1.143341 1.132141 1.175385 1.146531 1.236964 1.195164 1.250270 1.369076 1.370565 1.269481 1.397884 1.446724 1.349615 1.138017 1.224029 1.222082 1.877209 1.657921 1.586304 1.424566 1.384948 1.494757 1.116027 1.554413 1.147126 1.357453 1.130705 1.437382 1.234994 1.040671 1.165071 1.236420 1.189639 1.142353 1.147106 1.165211 1.188108 1.220802 1.165015 1.177585 1.221544 1.060792 1.112188 1.109538 1.073943 1.337083 1.144710 1.339591 1.379777 1.134059 1.210576 1.239353 1.320479 1.436537 1.307814 1.286556 1.337256 1.331316 1.088297 1.487855 1.317594 1.399329 1.321045 1.338632 1.442489 1.425194 1.356480 1.329454 1.352220 1.548144 1.367598 1.580196 1.540409 1.648377 1.375608 1.678246 1.278601 1.784738 1.821786 1.907933 1.833601 1.626253 1.803179 1.955697 2.067067 1.759451 2.227965 2.066219 2.053025 1.990449 1.846309 1.827075 1.831657 1.813235 2.226159 1.752879 1.848215 2.102040 2.219074 2.223482 1.935674 2.096944 2.140239 2.062835 2.115211 2.099076 2.043756 1.752230 2.133796 2.250702 2.653034 2.634904 2.847562 2.740092 2.159808 2.508285 2.239479 1.976002 2.141818 2.158017 2.370428 2.180314 2.539174 2.253412 2.284430 2.449913 2.520706 2.442422 2.637990 2.529173 2.833828 3.013193 2.933218 2.942027 2.974596 2.900786 2.794616 2.857711 2.823521 2.765187 2.751957 2.726615 2.870705 2.913550 2.881775 2.672262 2.736289 2.676994 2.684841 2.703438 2.931493 2.676820 2.644211 2.661058 2.727867 2.702177 2.642412 2.749723 2.885734 2.778145 2.603150 2.611735 2.611523 2.581933 2.723378 2.880527 3.086804 3.163704 3.045983 3.563368 3.235202 3.172874 3.410494 57.409108 57.407133 57.391566 57.416076 57.408074 57.408958 57.407644 57.397544 57.408422 57.389465 57.388558 57.394663 57.390039 57.396457 57.399682 57.390511 57.384516 57.388457 80.072800 80.069461 8.043885216834D+02 PT3662.700S 2017-05-28T06:10:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.057577 -0.024774 -0.332139 -0.518284 -0.421311 0.545779 0.522950 -0.496013 -0.455073 -0.443337 -0.388249 0.110004 0.105863 -0.652117 -0.630319 -0.238893 -0.281994 -0.249066 -0.803551 -0.807249 0.224379 0.200221 0.246162 0.196554 0.242074 0.260494 0.252886 0.244071 0.236311 0.241421 0.197212 0.224118 0.232826 0.225481 0.192042 0.229168 0.228373 0.231720 0.253205 0.224830 0.226038 0.253552 0.228902 0.223312 0.00000 -9.91795 -9.91301 -9.91195 -9.91130 -9.90923 -9.90497 -9.90439 -9.90377 -9.90216 -9.90081 -9.89850 -9.89543 -9.89476 -9.88088 -9.87931 -0.85029 -0.83677 -0.77930 -0.74511 -0.71019 -0.69688 -0.67515 -0.67096 -0.64318 -0.63783 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15940 0.83094 0.83200 0.73344 0.90665 1.03171 1.06849 0.05990 0.22040 0.25833 1.15978 0.83029 0.88965 0.74996 1.00938 1.03416 0.87772 0.18305 0.20833 0.11611 1.17426 0.81391 0.71437 0.70570 0.85869 0.87136 0.91712 -0.00164 0.07597 0.18534 1.17429 0.81412 0.72176 0.66296 0.88814 0.88532 0.88395 0.12611 0.16948 0.16465 1.17435 0.81413 0.72775 0.65398 0.90818 0.89602 0.81751 0.12651 0.17331 0.09515 1.17445 0.81385 0.75959 0.38845 0.86933 0.87653 0.81750 -0.06875 -0.12965 -0.00838 1.17442 0.81387 0.75181 0.44502 0.88346 0.77966 0.90917 -0.11486 0.14520 -0.24330 1.17433 0.81391 0.74565 0.58790 0.88073 0.90296 0.84973 0.09491 0.20294 0.24309 1.17432 0.81390 0.74496 0.58470 0.90171 0.88654 0.84684 0.19612 0.06081 0.24569 1.17439 0.81402 0.75136 0.55925 0.90802 0.78409 0.92029 0.11237 0.21130 0.17781 1.17437 0.81401 0.74903 0.56460 0.90315 0.79295 0.92206 0.04819 0.23141 0.20611 1.17446 0.81403 0.76815 0.37143 0.88246 0.85138 0.80666 0.03815 0.08799 0.08427 1.17446 0.81401 0.76875 0.36910 0.84380 0.88999 0.80668 0.09029 0.03702 0.08482 1.17429 0.81435 0.73316 0.69029 0.89252 0.84784 0.93553 0.16965 0.14496 0.22179 1.17431 0.81432 0.73475 0.68392 0.80409 0.93167 0.93560 0.09570 0.21728 0.21908 1.17442 0.81413 0.75513 0.52675 0.89996 0.77983 0.92348 0.02697 0.22520 0.10606 1.17441 0.81411 0.75321 0.53538 0.90405 0.77863 0.92139 0.08095 0.20493 0.08486 1.17442 0.81416 0.75445 0.53821 0.91680 0.78450 0.90202 0.14894 0.22572 -0.01478 1.17420 0.81429 0.72537 0.71916 0.88550 0.93916 0.90748 0.17884 0.24593 0.19948 1.17420 0.81429 0.72510 0.72069 0.94003 0.88735 0.90573 0.24661 0.18333 0.19525 0.51007 0.24928 0.51361 0.27274 0.51450 0.26016 0.51118 0.29438 0.51538 0.25142 0.51274 0.22310 0.51449 0.23358 0.51603 0.24802 0.51870 0.24062 0.51519 0.24806 0.50838 0.30092 0.51305 0.26610 0.51349 0.25929 0.51322 0.26671 0.50886 0.29946 0.51622 0.25969 0.51653 0.26060 0.51602 0.25675 0.50726 0.24045 0.50804 0.27209 0.50764 0.26526 0.50740 0.24116 0.50749 0.26423 0.50791 0.26893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.101275 -0.058422 -0.315079 -0.490784 -0.386888 0.507067 0.455565 -0.496153 -0.455593 -0.412893 -0.405878 0.121027 0.121087 -0.624379 -0.610711 -0.231928 -0.251937 -0.244440 -0.789402 -0.792570 0.240647 0.213651 0.225338 0.194439 0.233197 0.264162 0.251935 0.235951 0.240681 0.236749 0.190703 0.220846 0.227221 0.220069 0.191684 0.224086 0.222868 0.227233 0.252288 0.219868 0.227094 0.251443 0.228274 0.223158 0.00000 3.64310631e-01 1.06625022e+00 1.93302844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9260 2.7101 0.4913 2.9058 -119.1613 -121.0623 -114.2942 -10.6750 3.1485 -0.7015 -0.9887 -2.8897 3.8784 -10.6750 3.1485 -0.7015 51.4848 11.3267 -16.6742 11.2434 -3.2811 -13.2656 15.6014 -12.6215 0.1711 6.0154 -4254.5561 -3559.3574 -857.4483 -122.3360 -72.8030 -22.0888 33.8790 -124.4199 93.7050 -1415.4118 -838.8034 -734.0110 60.5333 -47.8520 10.3726 0 -808.6910381 8.992E-9 3.087E-5 -0.7350376,-2.1484346,2.8834722,-7.9365896,2.3408159,-0.5215241 C01 [X(C18H24N2)] 0.3643106 1.0662502 0.1933028 @ -0.000010520 0.000047093 0.000008003 -0.000052088 -0.000027300 -0.000042818 0.000164312 -0.000048693 -0.000004052 0.000029135 0.000052391 0.000025000 -0.000035495 -0.000017580 0.000011058 -0.000073620 -0.000042959 -0.000032142 -0.000128238 0.000015752 -0.000079924 0.000011355 0.000002317 0.000040542 -0.000039665 -0.000033729 0.000011247 0.000033705 -0.000011031 -0.000002558 0.000073547 -0.000021212 0.000048404 0.000018834 0.000019511 -0.000016723 0.000121897 0.000065046 0.000042007 -0.000017148 -0.000015248 0.000014401 0.000009483 -0.000011597 -0.000002007 -0.000010852 -0.000000054 0.000018351 -0.000041505 0.000015529 -0.000001857 0.000000409 0.000000220 -0.000027699 -0.000020832 0.000001065 0.000040959 -0.000024620 -0.000011403 0.000010558 -0.000031823 0.000010497 0.000023153 -0.000000813 0.000002248 -0.000017552 0.000001148 -0.000006316 0.000005937 0.000012932 -0.000019459 -0.000035077 0.000002427 0.000011998 0.000007219 -0.000008406 -0.000001756 0.000017058 -0.000000603 -0.000007876 -0.000014918 -0.000007012 0.000010384 0.000003927 -0.000001702 0.000011095 -0.000021673 -0.000006204 0.000005291 -0.000000617 0.000002134 -0.000007876 -0.000012685 0.000001959 0.000001920 0.000007987 0.000008003 0.000009941 0.000009757 -0.000002971 0.000003296 0.000008060 0.000000224 -0.000005523 -0.000009848 -0.000003384 0.000005351 -0.000003853 0.000003850 -0.000002850 -0.000013151 -0.000009332 -0.000003855 -0.000006080 0.000000939 0.000011915 0.000010197 0.000013684 0.000005999 -0.000020337 -0.000001740 -0.000021124 0.000003617 0.000010520 0.000009286 0.000001230 0.000000299 -0.000001299 0.000003437 0.000007773 0.000000597 -0.000006537 244.2059999999999 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000058834 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28076.inp" -scrdir="/scratch/" chk=000058834-Freq.chk nprocshared=8 mem=31GB #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 000058834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000066 0.135707 0.026144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.5848080546 248 576 248 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.773674 0.000000 3.043432 4.388641 0.000000 2.535215 5.126602 1.557751 0.000000 1.484693 5.211613 2.592515 1.543762 0.000000 3.669874 2.853284 1.535808 2.543069 3.106081 0.000000 4.404353 5.179949 1.534142 2.583592 3.954615 2.541297 0.000000 3.566646 2.439085 2.563252 3.431084 3.391048 1.415837 3.749841 0.000000 4.927308 2.440794 2.582200 3.345415 4.080239 1.415799 3.025898 2.420573 0.000000 5.226127 5.561678 2.544140 3.865642 5.077133 3.240985 1.420476 4.176300 3.726586 0.000000 5.243508 5.990440 2.596224 2.982022 4.519997 3.530826 1.418267 4.884202 3.598287 2.434320 0.000000 4.766377 1.370874 3.865267 4.645895 4.499450 2.453991 4.907979 1.417548 2.778475 5.244960 5.942861 0.000000 5.826333 1.371982 3.875867 4.582316 5.023162 2.451933 4.393642 2.775744 1.416747 4.903906 4.968563 2.356482 0.000000 1.477644 7.105861 3.681117 3.074915 2.474411 4.717990 4.704880 4.821919 5.969899 5.454030 5.399203 6.116746 7.032040 0.000000 1.478066 6.098039 4.325549 3.834171 2.450818 4.585568 5.772951 4.080242 5.793656 6.532753 6.649925 4.987533 6.428004 2.446595 0.000000 6.553857 6.619531 3.855729 5.026061 6.355093 4.516016 2.467164 5.507994 4.723031 1.410989 2.819990 6.467860 5.832456 6.636848 7.899757 0.000000 6.569716 6.986187 3.891359 4.382572 5.920287 4.730213 2.465090 6.065439 4.623236 2.814771 1.414726 7.048916 5.888305 6.593347 7.999466 2.440713 0.000000 7.141146 7.270374 4.390266 5.240917 6.717511 5.139339 2.857021 6.334091 5.110566 2.448753 2.452269 7.282860 6.277527 7.142939 8.556227 1.415323 1.412450 0.000000 5.370352 2.458321 5.121559 5.838680 5.392864 3.854088 6.244767 2.558852 4.294627 6.457454 7.367007 1.516722 3.725149 6.744881 5.207576 7.695946 8.477554 8.628914 0.000000 7.229302 2.457671 5.139742 5.735123 6.284932 3.852227 5.389177 4.291639 2.557746 5.873342 5.669213 3.723747 1.516513 8.402718 7.836395 6.553688 6.371810 6.787087 4.910450 0.000000 2.574037 4.821340 1.107616 2.144598 2.714374 2.135453 2.154205 2.605918 3.430496 2.693718 3.389108 4.013677 4.576429 3.099360 3.839225 4.069816 4.562236 4.840295 5.032913 5.951438 0.000000 3.455944 5.015415 2.202344 1.108041 2.152483 2.765487 2.926985 3.819995 3.089621 4.317726 2.920023 4.816712 4.273688 4.066369 4.588938 5.341818 4.289973 5.336572 6.116319 5.210240 3.073448 0.000000 2.863566 6.186864 2.181680 1.107216 2.188479 3.489461 2.721657 4.401051 4.272002 3.958566 2.861747 5.682997 5.584217 2.834404 4.263152 4.959506 4.135731 5.037668 6.847384 6.678153 2.540814 1.776514 0.000000 2.162501 6.063073 3.543491 2.176365 1.121935 4.104842 4.749278 4.444629 4.902828 5.969946 5.055860 5.448205 5.815552 2.748839 2.813942 7.168003 6.426624 7.369630 6.299300 6.952330 3.740104 2.460019 2.492270 0.000000 2.098268 4.359832 2.868033 2.172034 1.106179 2.789244 4.325726 2.823700 3.633552 5.398758 4.962769 3.687646 4.320341 3.399730 2.566834 6.717997 6.374170 7.140250 4.538270 5.583287 3.097935 2.451930 3.091481 1.790122 0.000000 2.945473 3.424158 2.762925 3.542144 3.228982 2.177848 4.057852 1.096362 3.420496 4.394758 5.297593 2.186456 3.871789 4.161100 3.341610 5.782070 6.498406 6.709049 2.782316 5.387285 2.364725 4.190715 4.379871 4.309012 2.835725 0.000000 5.442556 3.419402 2.809513 3.418851 4.459836 2.186259 2.776933 3.425145 1.095596 3.592288 2.928933 3.873161 2.177028 6.308091 6.461782 4.353313 3.823250 4.455888 5.388671 2.767542 3.820862 2.950204 4.170125 5.152487 4.197912 4.343941 0.000000 5.047146 5.314637 2.720829 4.195771 5.147460 3.189991 2.176462 3.768337 3.906061 1.097377 3.428906 4.812074 4.917952 5.361465 6.222093 2.174686 3.912137 3.441067 5.850711 6.031913 2.507165 4.801581 4.409209 6.146253 5.384927 3.832849 4.064899 0.000000 5.095050 6.108818 2.824819 2.630988 4.137778 3.718028 2.183610 5.082524 3.705401 3.434072 1.095463 6.108909 5.051673 5.272597 6.456447 3.915306 2.168768 3.436487 7.546050 5.690299 3.732390 2.264365 2.484131 4.468318 4.597722 5.521789 2.987060 4.343351 0.000000 2.131522 7.151633 3.216307 2.743746 2.748627 4.510755 3.942751 4.881499 5.705441 4.660092 4.559051 6.262369 6.905530 1.103491 3.403080 5.736880 5.656026 6.175799 7.067836 8.224104 2.683059 3.766789 2.219715 3.115099 3.760368 4.344139 5.894545 4.696261 4.524233 0.000000 2.175544 7.828121 4.462317 3.514803 2.793051 5.497280 5.444496 5.669360 6.643147 6.330798 5.920512 6.906962 7.703666 1.120186 2.809444 7.454319 7.109921 7.804733 7.537962 9.006519 4.061509 4.331232 3.139537 2.595470 3.758391 5.081990 6.903604 6.352673 5.613393 1.798801 0.000000 2.118919 7.634733 4.390577 4.055059 3.420733 5.358625 5.369693 5.257572 6.696925 5.892445 6.199217 6.521758 7.698086 1.104654 2.646884 7.059824 7.320048 7.706906 6.960400 9.128900 3.591438 5.092725 3.835507 3.761503 4.208064 4.421724 7.117443 5.632157 6.201237 1.782685 1.800633 0.000000 2.122160 5.290281 4.376800 4.047208 2.676596 4.253667 5.896999 3.518636 5.360934 6.638753 6.826107 4.181932 5.778409 3.399676 1.105135 8.040439 8.198635 8.739105 4.269871 7.168373 4.009140 4.656197 4.716455 3.171460 2.311212 2.879354 6.151426 6.276075 6.643555 4.230654 3.825160 3.644707 0.000000 2.123446 6.705770 4.914741 4.638543 3.406154 5.224048 6.288383 4.578975 6.523403 6.858928 7.277010 5.477941 7.141407 2.671483 1.105005 8.210314 8.565783 8.985041 5.496768 8.601266 4.214006 5.504666 4.959993 3.820358 3.582578 3.654686 7.232294 6.413393 7.203343 3.651003 3.142839 2.391693 1.790102 0.000000 2.179578 6.850226 5.078385 4.281570 2.792888 5.394122 6.497693 5.003117 6.495295 7.385397 7.209957 5.838994 7.124928 2.795548 1.119777 8.721314 8.575258 9.257780 6.058595 8.454325 4.718130 4.901234 4.605133 2.696432 2.967358 4.374061 7.086684 7.176183 6.867304 3.828710 2.697776 3.082295 1.798881 1.798645 0.000000 7.291668 7.150902 4.719610 5.989328 7.236632 5.264989 3.455824 6.089324 5.495996 2.175698 3.916046 6.970166 6.472998 7.351696 8.582441 1.096079 3.436115 2.181023 8.083773 7.171176 4.772058 6.369629 5.935338 8.101916 7.571031 6.302971 5.221270 2.500842 5.011379 6.469249 8.231026 7.646722 8.709052 8.786274 9.465754 0.000000 7.317113 7.746702 4.771377 5.009288 6.547213 5.589646 3.453250 6.968770 5.342452 3.911013 2.177350 7.909627 6.561993 7.281889 8.745367 3.436395 1.096264 2.178027 9.372795 6.872643 5.508280 4.746964 4.678691 6.906291 7.021722 7.442326 4.420619 5.008383 2.489035 6.341506 7.669613 8.070851 8.967753 9.371096 9.225156 4.345556 0.000000 8.212233 8.196941 5.486015 6.306365 7.794988 6.197126 3.952850 7.379405 6.079921 3.443203 3.446555 8.275860 7.173929 8.149874 9.634933 2.184037 2.181637 1.095831 9.612841 7.546168 5.913109 6.359722 6.049359 8.415230 8.227544 7.765100 5.371525 4.347434 4.340391 7.150274 8.787752 8.685467 9.831440 10.042571 10.330019 2.516969 2.513615 0.000000 6.380689 2.504509 5.989601 6.685691 6.275651 4.604283 7.033270 3.453239 4.754744 7.237891 8.077455 2.150328 3.875655 7.784477 6.174477 8.403276 9.140235 9.292052 1.101044 4.781313 6.013802 6.831372 7.733130 7.123934 5.342252 3.839381 5.816304 6.672812 8.232580 8.103684 8.538389 8.035728 5.179511 6.503407 6.951223 8.769046 9.995422 10.239023 0.000000 4.948155 3.211411 5.324127 5.794864 5.066912 4.217531 6.619353 2.879465 4.823069 6.971078 7.723542 2.179473 4.394825 6.351659 4.514185 8.287172 8.933310 9.189137 1.106413 5.618535 5.158119 6.119999 6.784579 5.874382 4.183721 2.830165 5.905996 6.382380 7.795033 6.835211 7.056256 6.530970 3.498412 4.789910 5.279745 8.738779 9.806736 10.215997 1.794805 0.000000 5.612700 3.193386 5.350590 6.252835 5.871070 4.223138 6.376379 2.893143 4.814851 6.363919 7.615604 2.177520 4.377391 6.872248 5.480867 7.566229 8.650066 8.634799 1.106268 5.591039 5.077196 6.673068 7.179468 6.853060 5.157593 2.863247 5.889199 5.604474 7.930349 7.156264 7.762899 6.937572 4.653516 5.569175 6.434360 7.819507 9.614196 9.586972 1.793682 1.780324 0.000000 7.861397 2.502655 6.003048 6.608624 6.987187 4.602091 6.363085 4.750997 3.452258 6.769324 6.734467 3.872730 2.150173 9.121427 8.306392 7.474665 7.444128 7.793578 4.779914 1.101008 6.723247 6.125829 7.602438 7.657973 6.174498 5.816776 3.825308 6.807821 6.763396 9.031965 9.737219 9.794613 7.528459 9.036255 8.925444 8.013960 7.962672 8.535963 4.407381 5.521210 5.489396 0.000000 7.783466 3.199185 5.364054 6.121351 6.879515 4.215964 5.305926 4.812244 2.883430 5.608304 5.502241 4.380711 2.177081 8.852932 8.525419 6.073208 5.975441 6.249455 5.599026 1.106232 6.186548 5.621218 6.966022 7.588829 6.299899 5.891548 2.824356 5.835588 5.666965 8.549187 9.505665 9.564260 7.931802 9.245680 9.198461 6.613586 6.452553 6.898542 5.504536 6.406604 6.125862 1.794213 0.000000 7.347703 3.204439 5.354872 5.670444 6.229984 4.221006 5.607141 4.820004 2.886335 6.301293 5.655150 4.389163 2.178960 8.486369 7.968951 6.958458 6.378590 6.997443 5.610696 1.106319 6.276542 4.961433 6.577852 6.739671 5.550437 5.898586 2.838613 6.602735 5.478544 8.311744 8.968574 9.307554 7.341951 8.831553 8.461123 7.687036 6.731574 7.748271 5.508856 6.170517 6.394806 1.794289 1.780445 0.000000 C18H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,14,15,18,16,17,10,11,4,5,8,9,12,13,7,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:44NN2CCCC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s6;s6;s7;s7;s2s8;s2s9;s1;s1;s10;s11;s16s17;s12;s13;s3;s4;s4;s5;s5;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3346479 0.2742603 0.1772925 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12774 LenP2D= 40374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.56D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.341457272001 -808.468425204226 -0.126967932224 -808.679184132364 -0.210758928138 -808.680878926832 -0.001694794468 -808.690284992098 -0.009406065266 -808.691054629714 -0.000769637616 -808.691109152321 -0.000054522607 -808.691113209996 -0.000004057675 -808.691107535710 0.000005674286 -808.691107972583 -0.000000436874 -808.691107875869 0.000000096715 -808.691108133776 -0.000000257907 -808.691108139009 -0.000000005233 -808.691108139287 -0.000000000278 -808.691108139356 -0.000000000069 -808.691108139354 0.000000000003 -808.691108139 16 8.043881181829e+02 -4.904537834288e+03 1.777873799911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410945. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.69D+02 8.45D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.08D+01 1.47D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.34D-01 4.28D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.94D-05 6.10D-04. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.35D-08 1.84D-05. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.01D-12 8.47D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 7.09D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.911 1.666 193.614 -16.865 -4.352 174.403 411.751 1.638 312.702 -51.128 -10.961 344.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3118.500S 2017-05-28T06:16:52.000+02:00 -13.99210 -13.97809 -9.93302 -9.93268 -9.91835 -9.91796 -9.91302 -9.91195 -9.91131 -9.90923 -9.90497 -9.90440 -9.90377 -9.90217 -9.90082 -9.89849 -9.89544 -9.89477 -9.88088 -9.87931 -0.85031 -0.83677 -0.77931 -0.74511 -0.71020 -0.69688 -0.67515 -0.67096 -0.64319 -0.63783 -0.61922 -0.61007 -0.57441 -0.54254 -0.53591 -0.52863 -0.51846 -0.49152 -0.46104 -0.44289 -0.43302 -0.42283 -0.41990 -0.40795 -0.39932 -0.39689 -0.38580 -0.37987 -0.37430 -0.37129 -0.36743 -0.35975 -0.35449 -0.35256 -0.34517 -0.33675 -0.32823 -0.32730 -0.32383 -0.31940 -0.31265 -0.30850 -0.30464 -0.30223 -0.29090 -0.28821 -0.28206 -0.23570 -0.22406 -0.21590 -0.21052 -0.18893 -0.16414 -0.04528 -0.03717 -0.03694 -0.02928 0.06761 0.08257 0.08379 0.08804 0.09411 0.09893 0.10267 0.10576 0.11186 0.11713 0.12074 0.12939 0.13172 0.13562 0.13836 0.14241 0.14622 0.15154 0.15718 0.16261 0.16455 0.16798 0.17096 0.17328 0.17905 0.18421 0.19196 0.19713 0.20244 0.20360 0.21063 0.21366 0.21798 0.22428 0.23078 0.23752 0.24213 0.24634 0.24779 0.26157 0.26616 0.26959 0.27174 0.27918 0.27937 0.28403 0.29397 0.29543 0.30562 0.31004 0.31272 0.31957 0.32672 0.33378 0.34375 0.34468 0.34824 0.35469 0.35928 0.36105 0.36613 0.37243 0.37620 0.38224 0.38908 0.38992 0.40313 0.40717 0.40875 0.42001 0.42078 0.42354 0.42787 0.43670 0.43789 0.44723 0.46402 0.46593 0.47401 0.47574 0.48686 0.49153 0.50478 0.53359 0.54231 0.55237 0.56480 0.59829 0.60720 0.61058 0.61849 0.62260 0.63022 0.64278 0.65180 0.66361 0.67188 0.67355 0.69939 0.70594 0.72278 0.74659 0.78774 0.79888 0.82855 0.83878 0.85627 0.87195 0.88086 0.90761 0.91900 0.92515 0.93664 0.93938 0.95695 0.96823 0.98294 0.99033 1.01693 1.02535 1.03328 1.04013 1.05411 1.06363 1.07025 1.07213 1.08447 1.09116 1.10268 1.12015 1.12643 1.13276 1.14054 1.16137 1.16733 1.17879 1.20347 1.20994 1.24332 1.26003 1.26420 1.30529 1.30841 1.35200 1.36306 1.39350 1.42005 1.45293 1.48654 1.51364 1.54877 22.32757 22.40576 22.51918 22.53790 22.55608 22.56109 22.58240 22.59633 22.60992 22.64395 22.64680 22.65564 22.67665 22.69219 22.72578 22.74258 22.77533 22.79280 31.52296 31.55547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.101324 -0.058255 -0.315048 -0.490760 -0.386987 0.507103 0.455268 -0.496110 -0.455615 -0.412813 -0.405744 0.120976 0.120962 -0.624252 -0.610824 -0.231927 -0.251938 -0.244394 -0.789523 -0.792503 0.240634 0.213611 0.225367 0.194473 0.233204 0.264195 0.251960 0.235933 0.240688 0.236765 0.190712 0.220791 0.227245 0.220094 0.191700 0.224061 0.222889 0.227215 0.252309 0.219890 0.227105 0.251431 0.228274 0.223162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.101324 -0.058255 -0.074414 -0.051781 0.040691 0.507103 0.455268 -0.231915 -0.203655 -0.176879 -0.165056 0.120976 0.120962 0.024017 0.028215 -0.007866 -0.029049 -0.017180 -0.090220 -0.089636 0.00000 1.94949398e-01 -1.10134215e+00 -2.36041931e-01 2.44910645e+02 1.66635914e+00 1.93614418e+02 -1.68646800e+01 -4.35184722e+00 1.74402637e+02 -34.4474 -3.3111 -0.0004 -0.0003 0.0005 6.6556 8.9640 18.7433 26.7380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.4208 18.6494 26.5607 28.1908 36.9507 50.3928 52.9350 71.9368 108.9672 145.4971 182.1180 190.3297 202.4617 215.1037 236.9476 241.1224 247.0118 281.1929 287.4271 323.6490 358.3146 402.4148 404.6188 417.7233 432.4771 479.3229 513.1065 536.1919 546.2617 556.1941 596.2574 615.9150 635.1945 643.7446 705.9780 743.3537 759.4780 772.9058 795.9247 854.2131 870.0848 894.1380 904.4408 915.6454 927.4845 950.7553 959.3777 967.2999 977.4146 990.4930 993.8895 996.7984 1020.3106 1028.4383 1033.8087 1041.8009 1045.0035 1051.4515 1053.6553 1079.5843 1086.9326 1100.3707 1133.8646 1143.7065 1158.9867 1172.0593 1193.1657 1204.9258 1220.2920 1226.2645 1253.1859 1269.1625 1280.7888 1301.1095 1320.6490 1328.9647 1332.1756 1354.5879 1372.5802 1380.3674 1385.8480 1388.3116 1394.0740 1416.8735 1422.5263 1438.1956 1440.9887 1457.1234 1460.0391 1463.1033 1469.9794 1470.3134 1471.3033 1471.9811 1475.0396 1480.3515 1484.9425 1487.9232 1561.3716 1590.6222 1590.9554 1613.8380 2835.9044 2850.5720 2866.3636 2979.7109 2981.0808 2983.4432 2998.4173 3014.8473 3019.1515 3027.6601 3044.7366 3056.8422 3058.5437 3074.0525 3083.2478 3113.4308 3114.1891 3114.9056 3122.1372 3129.1696 3135.6376 3136.3409 3145.7438 3161.7103 1.0220 3.6737 3.6487 1.0313 3.7825 3.4967 3.2687 3.5623 3.6088 3.6306 2.8933 2.5827 3.4510 1.6549 2.0057 1.5131 3.4969 2.6598 2.5224 2.1613 2.1080 2.8128 2.7685 2.4405 2.7526 3.5722 3.4605 4.8409 2.7915 4.5203 4.5393 5.7896 3.2452 4.3123 1.6396 2.7760 2.6563 2.3283 2.8059 1.2530 2.4228 1.6200 1.8825 1.3249 1.7114 2.5672 2.7738 4.8615 1.3941 4.6491 1.4105 1.6640 1.9135 2.2857 1.6366 1.5774 2.0279 1.9273 1.6288 1.6558 1.3976 2.1855 1.4090 1.5658 1.5163 1.0548 1.1412 1.8851 1.4702 1.6654 1.9292 2.3657 1.8847 1.6195 2.6332 1.6653 1.8571 1.5081 1.3661 6.1153 1.2759 1.5825 2.0420 1.1802 2.5585 2.0955 1.1949 1.0631 1.1060 1.0714 1.0772 1.1057 1.0533 1.1026 1.0693 1.0868 2.1050 1.0567 6.6094 5.6543 5.8061 6.0476 1.0706 1.0566 1.0570 1.0380 1.0381 1.0617 1.0811 1.0733 1.0879 1.0731 1.0994 1.0973 1.0973 1.1011 1.1005 1.0981 1.0981 1.0864 1.0862 1.0923 1.0916 1.0920 1.0954 1.1014 0.0007 0.0008 0.0015 0.0005 0.0030 0.0052 0.0054 0.0109 0.0252 0.0453 0.0565 0.0551 0.0833 0.0451 0.0663 0.0518 0.1257 0.1239 0.1228 0.1334 0.1595 0.2684 0.2671 0.2509 0.3033 0.4835 0.5368 0.8200 0.4908 0.8239 0.9508 1.2940 0.7714 1.0529 0.4815 0.9038 0.9027 0.8195 1.0473 0.5387 1.0807 0.7631 0.9073 0.6545 0.8674 1.3672 1.5042 2.6800 0.7847 2.6874 0.8209 0.9741 1.1737 1.4244 1.0306 1.0087 1.3047 1.2554 1.0654 1.1370 0.9728 1.5591 1.0673 1.2067 1.2001 0.8537 0.9572 1.6125 1.2899 1.4755 1.7850 2.2452 1.8216 1.6154 2.7059 1.7329 1.9418 1.6304 1.5164 6.8653 1.4438 1.7971 2.3382 1.3959 3.0504 2.5537 1.4619 1.3299 1.3891 1.3514 1.3714 1.4083 1.3434 1.4076 1.3707 1.4032 2.7348 1.3783 9.4935 8.4287 8.6587 9.2801 5.0729 5.0588 5.1169 5.4300 5.4354 5.5679 5.7266 5.7477 5.8426 5.7956 6.0048 6.0410 6.0478 6.1306 6.1641 6.2713 6.2747 6.2107 6.2381 6.3015 6.3239 6.3287 6.3864 6.4870 0.3098 0.1860 0.0046 0.4379 0.0105 0.4009 0.1561 0.4570 0.1878 0.2457 0.1720 1.7895 1.2740 3.8015 0.9809 0.1039 2.8589 1.0141 2.7389 4.8203 10.2479 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