Gaussian 09 GINC-KIMIK2027 CBGUSER 000284207 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30598.inp" -scrdir="/scratch/" chk=000284207.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284207 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 11 19 8 12 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 14 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.3767 1.4624 1.3767 1.4624 1.2084 1.2084 1.5508 1.542 1.5438 1.1197 1.5421 1.5439 1.1197 1.5326 1.1073 1.107 1.5326 1.1073 1.107 1.5334 1.1062 1.1074 1.1062 1.1074 1.5014 1.112 1.1146 1.5014 1.112 1.1146 1.5145 1.1052 1.1045 1.5145 1.1045 1.1052 1.1006 1.0974 1.0963 1.1006 1.0974 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 14 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 13 13 29 6 6 6 14 14 31 1 1 3 2 2 4 1 1 1 17 17 33 2 2 2 18 18 35 15 15 15 37 37 38 16 16 16 40 40 41 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 11 19 11 19 19 8 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 3 11 11 4 12 12 17 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.3342 118.3354 110.4463 110.8723 108.7045 109.4974 108.7187 108.5477 110.4459 110.8751 108.7023 109.4969 108.7184 108.5484 111.5529 110.0937 109.6639 109.6863 109.7607 105.9278 111.5513 110.0941 109.6649 109.6856 109.762 105.9272 110.8434 109.8656 109.9801 110.109 109.9776 105.951 110.8422 109.8662 109.9803 110.1094 109.9776 105.9511 111.1082 110.8502 110.5058 110.7623 108.242 105.1824 111.1061 110.8515 110.5085 110.7621 108.2425 105.1805 122.1061 108.4951 129.3976 122.107 108.4958 129.3961 109.9153 100.8633 108.5023 113.2767 112.6122 110.953 109.9181 108.5013 100.8618 112.6118 113.2766 110.953 111.1277 111.5784 111.4746 107.2424 107.4213 107.7809 111.1263 111.5807 111.4739 107.2434 107.419 107.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 6 6 31 31 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 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 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 11 17 33 34 4 12 18 35 36 8 12 20 8 12 20 8 12 20 9 21 22 9 21 22 9 21 22 13 29 30 13 29 30 13 29 30 10 23 24 10 23 24 10 23 24 14 31 32 14 31 32 14 31 32 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 3 1 3 1 3 2 4 2 4 2 4 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -1.9003 177.7371 -77.2428 162.9222 46.2943 -1.8976 177.7402 -77.2237 46.3141 162.941 55.4013 176.9616 -63.7942 176.9606 -61.4791 57.7651 -63.7962 57.7641 177.0083 -56.1461 65.8703 -177.9601 -178.5155 -56.4991 59.6706 63.0427 -174.9409 -58.7712 164.5447 -71.838 44.3711 -73.3407 50.2767 166.4857 45.2073 168.8247 -74.9663 -56.1502 65.8646 -177.9655 -178.5224 -56.5076 59.6623 63.0355 -174.9496 -58.7797 164.5063 -71.8773 44.3318 -73.378 50.2384 166.4474 45.1697 168.786 -75.0049 56.5808 178.5001 -65.2502 -65.6703 56.249 172.4988 178.3387 -59.742 56.5077 56.5844 178.5038 -65.246 -65.6657 56.2537 172.5039 178.3435 -59.7371 56.5132 -56.2894 -178.0664 65.5425 -178.0662 60.1568 -56.2343 65.543 -56.234 -172.6251 132.3943 -48.0032 8.7268 -171.6707 -106.0987 73.5038 132.3798 -48.0172 8.7124 -171.6846 -106.111 73.492 68.7591 -50.8812 -171.4436 -179.274 61.0857 -59.4767 -52.3409 -171.9812 67.4564 68.7048 -50.9373 -171.5021 -52.3957 -172.0378 67.3973 -179.3284 61.0294 -59.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10570 LenP2D= 33275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.33D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00230 0.00297 0.00471 0.00529 0.00574 0.00580 0.00639 0.00748 0.00762 0.00867 0.01750 0.01868 0.01978 0.02000 0.03229 0.03565 0.03598 0.03694 0.03790 0.04161 0.04223 0.04373 0.04595 0.04625 0.04766 0.04783 0.04855 0.05077 0.05103 0.05188 0.05277 0.05482 0.05570 0.05582 0.05665 0.05675 0.05689 0.05835 0.05861 0.06007 0.06900 0.07982 0.08000 0.08269 0.08279 0.08677 0.09120 0.09491 0.10132 0.11597 0.11744 0.12016 0.12814 0.12969 0.13761 0.13780 0.13841 0.15116 0.15600 0.15994 0.16000 0.16000 0.16002 0.16037 0.16729 0.19101 0.19961 0.21447 0.22024 0.22097 0.22789 0.23440 0.25000 0.25000 0.25003 0.25158 0.26344 0.27314 0.27438 0.28181 0.28535 0.28632 0.28867 0.29348 0.30142 0.30900 0.30980 0.31592 0.31682 0.32131 0.32233 0.32327 0.32387 0.32682 0.32847 0.32879 0.32888 0.32891 0.32920 0.32932 0.33006 0.33022 0.33109 0.33113 0.33182 0.33191 0.33320 0.33621 0.33806 0.33975 0.34099 0.34146 0.34706 0.36669 0.38117 0.49712 0.50783 0.87040 1.00734 RFO step: Lambda=-1.46275839D-07. 1 2 3 0.00150010 0.00000154 0.00000000 0.00000081 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.64426 2.82940 2.64425 2.82942 2.36976 2.36976 2.94763 2.93617 2.93567 2.09925 2.93617 2.93564 2.09925 2.91766 2.09892 2.09199 2.91766 2.09891 2.09199 2.91809 2.09235 2.09669 2.09236 2.09669 2.87112 2.08664 2.09304 2.87113 2.08663 2.09302 2.89344 2.08200 2.08676 2.89342 2.08677 2.08201 2.08447 2.08577 2.08993 2.08447 2.08577 2.08992 2.03376 2.03374 1.92826 1.96126 1.89242 1.91595 1.88494 1.87864 1.92817 1.96137 1.89237 1.91602 1.88490 1.87863 1.96496 1.89952 1.90807 1.90660 1.91591 1.86609 1.96495 1.89953 1.90810 1.90661 1.91589 1.86607 1.93266 1.91963 1.90760 1.92865 1.90883 1.86513 1.93272 1.91960 1.90763 1.92862 1.90882 1.86510 1.96061 1.93864 1.92649 1.90721 1.85245 1.87457 1.96052 1.93870 1.92649 1.90725 1.85241 1.87459 2.14939 1.93740 2.19635 2.14940 1.93745 2.19631 1.93189 1.80742 1.89352 1.95691 1.94306 1.92570 1.93191 1.89353 1.80740 1.94306 1.95692 1.92568 1.93353 1.93564 1.91581 1.90174 1.88716 1.88873 1.93354 1.93563 1.91582 1.90173 1.88717 1.88873 -0.03505 3.09655 -1.50452 2.67831 0.63226 -0.03644 3.09846 -1.50455 0.63226 2.67827 0.94093 3.08739 -1.12145 3.08728 -1.04943 1.02491 -1.12158 1.02489 3.09923 -0.96642 1.15001 -3.10069 -3.13894 -1.02250 1.00998 1.10065 -3.06610 -1.03362 3.02751 -1.11349 0.96382 -1.10241 1.03977 3.11708 0.94513 3.08731 -1.11856 -0.96644 1.15000 -3.10071 -3.13909 -1.02265 1.00983 1.10050 -3.06625 -1.03377 3.02703 -1.11395 0.96344 -1.10288 1.03933 3.11672 0.94464 3.08685 -1.11895 0.97749 3.11421 -1.12646 -1.13491 1.00182 3.04433 3.10733 -1.03913 1.00338 0.97758 3.11429 -1.12641 -1.13481 1.00189 3.04438 3.10745 -1.03903 1.00346 -0.96392 -3.09536 1.13936 -3.09538 1.05637 -0.99209 1.13930 -0.99214 -3.04061 2.37129 -0.78062 0.21149 -2.94042 -1.80498 1.32629 2.36937 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0.00022 -0.00005 -0.00014 0.00009 0.00000 -0.00013 0.00009 -0.00007 -0.00007 0.00000 0.00006 -0.00003 0.00008 -0.00007 -0.00006 0.00001 0.00007 -0.00003 -0.00062 -0.00017 0.00041 0.00038 0.00062 -0.00023 -0.00063 0.00049 0.00070 0.00045 0.00008 0.00017 0.00020 0.00017 0.00026 0.00029 0.00020 0.00029 0.00032 -0.00006 -0.00016 -0.00021 -0.00021 -0.00032 -0.00037 -0.00020 -0.00031 -0.00036 -0.00054 -0.00059 -0.00056 -0.00052 -0.00056 -0.00053 -0.00054 -0.00058 -0.00055 -0.00006 -0.00017 -0.00023 -0.00022 -0.00033 -0.00038 -0.00021 -0.00031 -0.00037 -0.00058 -0.00064 -0.00061 -0.00055 -0.00062 -0.00059 -0.00058 -0.00064 -0.00061 -0.00008 0.00002 -0.00002 0.00014 0.00024 0.00020 0.00011 0.00021 0.00017 -0.00008 0.00002 -0.00001 0.00015 0.00025 0.00021 0.00012 0.00022 0.00018 0.00020 0.00016 0.00014 0.00017 0.00013 0.00011 0.00014 0.00011 0.00008 0.00118 0.00164 0.00103 0.00149 0.00135 0.00182 0.00159 0.00118 0.00145 0.00105 0.00177 0.00136 0.00057 0.00055 0.00067 0.00054 0.00051 0.00063 0.00043 0.00041 0.00052 0.00054 0.00052 0.00063 0.00040 0.00038 0.00049 0.00050 0.00048 0.00060 0.00012 -0.00008 0.00013 -0.00008 -0.00002 -0.00002 0.00010 0.00004 -0.00015 0.00000 0.00005 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00003 0.00000 0.00007 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00006 -0.00012 0.00013 -0.00005 0.00004 -0.00001 0.00002 -0.00011 0.00011 -0.00005 0.00004 -0.00001 0.00002 0.00001 -0.00011 0.00007 0.00002 -0.00001 0.00002 0.00001 -0.00011 0.00008 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00008 0.00014 0.00010 -0.00014 -0.00013 -0.00008 0.00005 0.00014 0.00009 -0.00017 -0.00004 -0.00009 -0.00005 -0.00008 0.00014 -0.00006 -0.00008 0.00013 0.00011 -0.00004 0.00001 -0.00002 0.00005 -0.00011 0.00012 0.00000 -0.00005 0.00005 -0.00002 -0.00010 0.00005 -0.00003 -0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00101 0.00056 0.00024 0.00024 0.00037 0.00059 -0.00110 0.00036 0.00049 0.00035 0.00026 0.00030 0.00036 0.00030 0.00035 0.00040 0.00037 0.00041 0.00047 -0.00019 -0.00023 -0.00023 -0.00029 -0.00033 -0.00033 -0.00032 -0.00036 -0.00036 -0.00006 -0.00008 -0.00002 -0.00010 -0.00012 -0.00006 -0.00009 -0.00011 -0.00005 -0.00020 -0.00024 -0.00024 -0.00028 -0.00033 -0.00033 -0.00032 -0.00037 -0.00036 -0.00006 -0.00014 -0.00011 -0.00010 -0.00018 -0.00014 -0.00008 -0.00016 -0.00013 0.00000 0.00001 -0.00001 0.00012 0.00013 0.00011 0.00008 0.00009 0.00008 0.00000 0.00001 -0.00001 0.00012 0.00014 0.00012 0.00009 0.00010 0.00009 0.00014 0.00014 0.00011 0.00014 0.00015 0.00011 0.00011 0.00012 0.00008 0.00038 0.00200 0.00025 0.00187 0.00048 0.00209 0.00195 0.00021 0.00186 0.00012 0.00207 0.00033 0.00034 0.00034 0.00038 0.00034 0.00034 0.00039 0.00022 0.00022 0.00027 0.00032 0.00032 0.00036 0.00021 0.00021 0.00025 0.00032 0.00032 0.00036 2.64439 2.82932 2.64438 2.82934 2.36974 2.36975 2.94773 2.93622 2.93552 2.09925 2.93622 2.93549 2.09925 2.91766 2.09892 2.09198 2.91766 2.09892 2.09198 2.91805 2.09236 2.09667 2.09236 2.09667 2.87118 2.08667 2.09304 2.87120 2.08666 2.09304 2.89343 2.08203 2.08677 2.89341 2.08678 2.08203 2.08445 2.08577 2.08991 2.08445 2.08577 2.08991 2.03370 2.03367 1.92814 1.96138 1.89237 1.91599 1.88493 1.87866 1.92806 1.96148 1.89232 1.91606 1.88489 1.87865 1.96497 1.89941 1.90813 1.90663 1.91590 1.86611 1.96495 1.89942 1.90818 1.90663 1.91588 1.86609 1.93269 1.91961 1.90756 1.92866 1.90884 1.86514 1.93274 1.91958 1.90759 1.92864 1.90883 1.86512 1.96070 1.93878 1.92659 1.90708 1.85232 1.87449 1.96057 1.93884 1.92658 1.90708 1.85238 1.87451 2.14935 1.93732 2.19649 2.14934 1.93736 2.19645 1.93199 1.80738 1.89353 1.95689 1.94310 1.92560 1.93203 1.89352 1.80735 1.94311 1.95690 1.92558 1.93358 1.93561 1.91578 1.90174 1.88719 1.88872 1.93359 1.93560 1.91578 1.90173 1.88720 1.88872 -0.03606 3.09711 -1.50428 2.67854 0.63263 -0.03585 3.09736 -1.50419 0.63275 2.67862 0.94118 3.08769 -1.12109 3.08759 -1.04909 1.02532 -1.12121 1.02530 3.09970 -0.96661 1.14978 -3.10092 -3.13923 -1.02283 1.00965 1.10033 -3.06646 -1.03398 3.02745 -1.11357 0.96380 -1.10252 1.03965 3.11702 0.94504 3.08720 -1.11861 -0.96663 1.14975 -3.10094 -3.13937 -1.02298 1.00951 1.10018 -3.06662 -1.03413 3.02697 -1.11409 0.96333 -1.10298 1.03915 3.11657 0.94456 3.08668 -1.11907 0.97748 3.11422 -1.12646 -1.13479 1.00195 3.04445 3.10741 -1.03904 1.00346 0.97758 3.11430 -1.12641 -1.13469 1.00203 3.04450 3.10754 -1.03893 1.00355 -0.96378 -3.09521 1.13947 -3.09524 1.05652 -0.99198 1.13940 -0.99203 -3.04053 2.37168 -0.77862 0.21175 -2.93855 -1.80451 1.32838 2.37132 -0.77892 0.21139 -2.93885 -1.80491 1.32803 1.14420 -0.96994 -3.05605 -3.13031 1.03874 -1.04737 -0.96352 -3.07766 1.11942 1.14449 -0.96964 -3.05575 -0.96325 -3.07738 1.11970 -3.13003 1.03903 -1.04708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.007296 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.654459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 11 19 8 12 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 14 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.3993 1.4973 1.3993 1.4973 1.254 1.254 1.5598 1.5538 1.5535 1.1109 1.5538 1.5535 1.1109 1.544 1.1107 1.107 1.544 1.1107 1.107 1.5442 1.1072 1.1095 1.1072 1.1095 1.5193 1.1042 1.1076 1.5193 1.1042 1.1076 1.5311 1.1017 1.1043 1.5311 1.1043 1.1018 1.1031 1.1037 1.1059 1.1031 1.1037 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 14 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 13 13 29 6 6 6 14 14 31 1 1 3 2 2 4 1 1 1 17 17 33 2 2 2 18 18 35 15 15 15 37 37 38 16 16 16 40 40 41 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 11 19 11 19 19 8 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 3 11 11 4 12 12 17 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.5257 116.5245 110.4813 112.3717 108.4275 109.776 107.9991 107.6383 110.4761 112.3784 108.4249 109.7801 107.9967 107.6375 112.5838 108.8347 109.3241 109.2403 109.7734 106.9191 112.5832 108.8351 109.3263 109.2404 109.7725 106.9179 110.7335 109.9868 109.2976 110.5035 109.3678 106.8638 110.7367 109.985 109.2992 110.5019 109.3674 106.8626 112.3348 111.0759 110.3795 109.2753 106.1377 107.4047 112.3297 111.0795 110.3798 109.2772 106.1354 107.4063 123.1513 111.0046 125.8414 123.1516 111.0076 125.8396 110.6889 103.5576 108.4907 112.1225 111.3289 110.3346 110.6903 108.491 103.5562 111.3291 112.1232 110.3334 110.7832 110.9041 109.7681 108.9617 108.1262 108.216 110.7839 110.9034 109.7682 108.9612 108.1267 108.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 6 6 31 31 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 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 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 11 17 33 34 4 12 18 35 36 8 12 20 8 12 20 8 12 20 9 21 22 9 21 22 9 21 22 13 29 30 13 29 30 13 29 30 10 23 24 10 23 24 10 23 24 14 31 32 14 31 32 14 31 32 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 3 1 3 1 3 2 4 2 4 2 4 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -2.0084 177.419 -86.2029 153.4557 36.2257 -2.0877 177.5288 -86.2041 36.2257 153.4537 53.911 176.8946 -64.2541 176.8883 -60.1281 58.7231 -64.2617 58.7218 177.5731 -55.372 65.8908 -177.6565 -179.8478 -58.5849 57.8677 63.0625 -175.6746 -59.222 173.4638 -63.7982 55.223 -63.1635 59.5745 178.5957 54.1518 176.8898 -64.0889 -55.3729 65.89 -177.6574 -179.8564 -58.5936 57.859 63.054 -175.6831 -59.2305 173.4359 -63.8247 55.2011 -63.1904 59.549 178.5748 54.1238 176.8632 -64.111 56.0059 178.4312 -64.5413 -65.0254 57.3999 174.4274 178.0367 -59.538 57.4895 56.0114 178.4356 -64.5385 -65.02 57.4042 174.4301 178.0439 -59.5318 57.4941 -55.2286 -177.351 65.2807 -177.3521 60.5255 -56.8428 65.2768 -56.8456 -174.2139 135.8651 -44.7264 12.1176 -168.4738 -103.4178 75.9908 135.7548 -44.6411 12.005 -168.391 -103.5321 76.072 65.5387 -55.5925 -175.1205 -179.3729 59.4959 -60.0321 -55.2182 -176.3494 64.1226 65.556 -55.5745 -175.1022 -55.2024 -176.3329 64.1394 -179.3561 59.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.615056 0.000000 2.263576 6.867018 0.000000 6.865607 2.263578 6.809331 0.000000 3.540491 4.820291 3.020483 4.415178 0.000000 4.820193 3.540384 4.415454 3.020511 1.550779 0.000000 3.760009 6.049772 3.648686 5.401140 1.542043 2.540385 0.000000 6.049775 3.760055 5.401361 3.649423 2.540389 1.542054 2.951545 0.000000 5.247807 6.172909 4.798190 5.769537 2.542310 2.973422 1.532646 2.524423 0.000000 6.172826 5.247736 5.769333 4.798694 2.973434 2.542297 2.524440 1.532647 1.533409 0.000000 2.336851 5.338821 2.453005 4.674990 1.543840 2.548405 2.520021 3.911317 3.894077 4.384270 0.000000 5.338893 2.336863 4.675880 2.452998 2.548456 1.543851 3.911348 2.520031 4.384302 3.894077 3.033502 0.000000 1.376710 6.558591 1.208355 6.126722 2.511393 3.863655 3.108595 5.042369 4.493035 5.357937 1.501386 4.272689 0.000000 6.558014 1.376702 6.127397 1.208356 3.863585 2.511377 5.042292 3.108979 5.358075 4.493243 4.272276 1.501395 5.624495 0.000000 1.462386 8.918950 2.726050 8.292454 4.806630 6.184615 4.895019 7.335347 6.290539 7.384610 3.719445 6.656708 2.438230 7.930896 0.000000 8.918625 1.462387 8.293755 2.726083 6.184651 4.806523 7.335279 4.895201 7.384719 6.290542 6.656463 3.719466 7.931274 2.438239 10.249749 0.000000 2.437474 9.149070 3.156748 8.684569 5.614424 6.882544 6.031834 8.140319 7.435418 8.422884 4.367984 7.034909 3.108021 8.269976 1.514538 10.445141 0.000000 9.148487 2.437514 8.685727 3.156467 6.882469 5.614309 8.140154 6.032010 8.422910 7.435417 7.034529 4.367989 8.270180 3.107901 10.444856 1.514535 10.463900 0.000000 3.897851 4.900633 2.663842 4.998305 1.119723 2.184583 2.177137 2.802600 2.803465 3.368747 2.176462 2.761353 2.636413 4.212573 4.959519 6.337672 5.644662 7.090691 0.000000 4.900218 3.897439 4.998345 2.663553 2.184561 1.119731 2.802553 2.177149 3.368662 2.803384 2.761270 2.176486 4.212424 2.636134 6.337266 4.959027 7.090465 5.644247 3.105528 0.000000 3.809388 6.343339 4.297388 5.293889 2.185668 2.833645 1.107267 3.380907 2.172191 2.813929 2.733353 4.264087 3.495939 5.184053 5.022035 7.520893 6.221183 8.245812 3.099925 2.638287 0.000000 3.276714 6.943261 3.156589 6.381452 2.179956 3.501296 1.107006 3.955395 2.172951 3.484055 2.752552 4.719406 2.765757 5.970081 4.169668 8.282163 5.411539 9.033032 2.497126 3.812977 1.767557 0.000000 6.343517 3.809900 5.294267 4.298335 2.833608 2.185686 3.380832 1.107269 2.813860 2.172185 4.264045 2.733436 5.184250 3.496607 7.521196 5.022749 8.246182 6.221778 2.638296 3.099949 4.074418 4.206009 0.000000 6.943189 3.276515 6.381763 3.157740 3.501304 2.179975 3.955425 1.107001 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7.033226 2.886635 6.443605 2.185876 3.515309 1.107032 3.962550 2.183069 3.500725 2.754142 4.761592 2.661592 6.042969 4.196596 8.381844 5.466863 9.233515 2.490127 3.822791 1.781808 0.000000 6.459575 3.824577 5.340117 4.121959 2.833215 2.182225 3.369705 1.110696 2.818101 2.178917 4.280261 2.753998 5.261109 3.401891 7.641591 5.011206 8.452276 6.269787 2.635284 3.086067 4.053320 4.194389 0.000000 7.033677 3.351493 6.444370 2.886001 3.515272 2.185906 3.962582 1.107036 3.500760 2.183062 4.761523 2.754178 6.043005 2.661893 8.382842 4.193507 9.232770 5.464746 3.822811 2.490179 4.194492 5.010676 1.781795 0.000000 5.773201 7.295094 5.278842 6.582921 3.531453 4.012680 2.185953 3.506589 1.107225 2.192762 4.724934 5.494454 5.097078 6.371362 6.649170 8.425162 7.974422 9.556725 3.830798 4.215580 2.498699 2.518878 3.832188 4.348719 0.000000 5.660523 6.339475 4.507299 6.189407 2.854788 3.418059 2.178781 2.821725 1.109520 2.179890 4.266317 4.624001 4.624043 5.655632 6.534475 7.589459 7.645953 8.759829 2.652114 4.073991 3.092774 2.496213 2.644462 3.828662 1.780379 0.000000 7.296258 5.771402 6.583921 5.277850 4.012581 3.531438 3.506542 2.185936 2.192744 1.107230 5.494314 4.724968 6.371253 5.097275 8.427508 6.645821 9.557587 7.972131 4.215619 3.830673 3.832167 4.348693 2.498705 2.518803 2.544441 2.504701 0.000000 6.340351 5.658861 6.190065 4.506045 3.417958 2.854781 2.821691 2.178806 2.179887 1.109522 4.623790 4.266291 5.655282 4.623929 7.591355 6.531531 8.760428 7.644326 4.074005 2.651983 2.644456 3.828660 3.092793 2.496259 2.504702 3.093578 1.780369 0.000000 2.412571 5.837352 3.324267 4.821021 2.205967 2.881491 2.793827 4.285211 4.238172 4.617809 1.104201 3.523666 2.152959 4.637225 3.908402 7.073044 4.710342 7.471264 3.097059 2.651303 2.544702 3.103084 4.849441 4.971592 4.890235 4.808772 5.720586 4.535263 0.000000 2.984373 4.938791 2.864060 4.626799 2.199648 2.804571 3.510940 4.264403 4.763479 5.067646 1.107589 2.708543 2.114372 4.036465 4.290405 6.297913 4.645018 6.624788 2.533250 3.107405 3.766307 3.780785 4.488309 4.939003 5.655374 4.986514 6.087833 5.301782 1.782599 0.000000 5.837679 2.412441 4.822189 3.324188 2.881869 2.205997 4.285565 2.793740 4.618123 4.238186 3.524098 1.104198 4.638145 2.152987 7.073324 3.908244 7.469627 4.710838 2.651806 3.097058 4.849731 4.971969 2.544718 3.102795 5.720886 4.535647 4.890202 4.808729 4.204855 3.068170 0.000000 4.937921 2.985283 4.626732 2.864526 2.804523 2.199632 4.264391 3.510967 5.067692 4.763467 2.708414 1.107580 4.036524 2.114342 6.296651 4.291760 6.621778 4.647607 3.107283 2.533375 4.488330 4.938906 3.766324 3.780909 6.087869 5.301815 5.655371 4.986517 3.067714 2.016174 1.782608 0.000000 2.056461 9.892950 3.753625 9.116262 5.533288 6.857533 5.343605 7.991950 6.749872 7.857556 4.438493 7.529960 3.283342 8.832240 1.101749 11.227671 2.197453 11.541456 5.882185 6.816428 5.223614 4.613025 8.304254 8.906326 6.913080 7.067043 8.837204 7.863721 4.300111 5.028019 7.871032 6.985041 0.000000 2.123655 9.359152 2.437625 8.957168 4.873414 6.371721 4.746742 7.349557 6.009229 7.263988 4.049937 7.012915 2.580997 8.454363 1.104268 10.788940 2.189465 11.244205 4.898921 6.619276 5.007628 3.844319 7.436118 8.363385 6.256398 6.058195 8.156897 7.519885 4.357679 4.633959 7.116580 6.605598 1.810751 0.000000 9.358171 2.123673 8.957257 2.437276 6.370335 4.871674 7.347389 4.743969 7.261154 6.005795 7.012246 4.049596 8.454021 2.580987 10.787958 1.104272 11.241799 2.189459 6.618250 4.896938 7.433780 8.361421 5.005414 3.840960 8.153711 7.517345 6.252548 6.054465 7.115206 6.605914 4.357259 4.634678 11.371213 11.021256 0.000000 9.892875 2.056453 9.117127 3.753422 6.856381 5.531571 7.989908 5.340308 7.854469 6.745985 7.529957 4.438262 8.832813 3.283313 11.227577 1.101752 11.539960 2.197454 6.815538 5.880416 8.302154 8.904568 5.220583 4.608949 8.833760 7.860790 6.908441 7.063067 7.870402 6.986083 4.299668 5.029167 11.946975 11.372074 1.810742 0.000000 2.799845 8.986093 2.902593 8.896199 5.514394 6.794244 6.058781 8.024766 7.416675 8.401998 4.315275 6.881940 3.057689 8.270801 2.181675 10.378617 1.103056 10.547449 5.408404 7.111438 6.374245 5.446175 8.017734 8.923004 7.958377 7.386704 9.358606 8.712844 4.750866 4.281334 6.886316 6.190691 3.110291 2.512608 10.816827 10.956766 0.000000 2.722991 9.481654 4.041438 9.002126 6.066956 7.207363 6.513321 8.577516 8.006945 8.891055 4.636720 7.353370 3.633927 8.600252 2.183721 10.773846 1.103744 10.799694 6.274025 7.252387 6.523925 5.997943 8.788713 9.391310 8.470756 8.212396 9.929564 8.983609 4.656274 4.647826 7.608592 6.534412 2.551758 3.106652 11.116047 11.492541 1.796162 0.000000 3.446057 10.593528 4.166072 10.274324 6.763930 8.113705 6.990146 9.320275 8.366453 9.478596 5.557699 8.395210 4.212455 9.768239 2.170928 11.971781 1.105941 12.134354 6.781986 8.297422 7.150507 6.233259 9.402637 10.249465 8.714050 8.420594 10.438250 9.684807 5.759679 5.731785 8.497412 7.711320 2.538997 2.555047 12.333832 12.600256 1.788546 1.790118 0.000000 8.988419 2.800016 8.899298 2.903646 6.796071 5.515445 8.026168 6.058577 8.402494 7.416300 6.884755 4.316762 8.274073 3.057858 10.380495 2.181671 10.547745 1.103054 7.113225 5.409545 8.019172 8.924724 6.374094 5.445173 9.358942 8.713348 7.957355 7.386251 6.888668 6.194216 4.751826 4.284357 10.958617 10.819598 2.512513 3.110293 10.129575 10.214123 11.639354 0.000000 9.484294 2.722866 9.005513 4.042010 7.208859 6.067441 8.578486 6.512256 8.890890 8.005742 7.356211 4.637792 8.603870 3.633735 10.776068 2.183702 10.800388 1.103744 7.253870 6.274625 8.789738 9.392701 6.522848 5.995931 9.929235 8.983428 8.468758 8.211183 7.610954 6.538062 4.656843 4.650656 11.494697 11.119155 3.106635 2.551858 10.214562 10.555763 11.856790 1.796155 0.000000 10.595357 3.446063 10.276862 4.166773 8.114407 6.763844 9.320255 6.988409 9.477358 8.364259 8.397248 5.558546 9.770869 4.212544 11.973300 2.170919 12.134492 1.105941 8.298155 6.781995 9.402666 10.249815 7.148850 6.230656 10.436709 9.683589 8.710964 8.418338 8.498967 7.714326 5.760020 5.734348 12.601756 12.336180 2.555152 2.538887 11.639215 11.856310 13.217862 1.788549 1.790118 0.000000 0.5918637 0.1672912 0.1388353 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= 219 219 220 220 220 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10459 LenP2D= 32880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.44D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.234672633148 -847.395418577765 -0.160745944617 -847.536391345225 -0.140972767460 -846.557287499840 0.979103845385 -847.603857174667 -1.046569674826 -847.699333285289 -0.095476110622 -847.708244768358 -0.008911483069 -847.708523877013 -0.000279108655 -847.708540232376 -0.000016355363 -847.708618336440 -0.000078104064 -847.708618694312 -0.000000357872 -847.708618608759 0.000000085553 -847.708618814350 -0.000000205591 -847.708618833578 -0.000000019228 -847.708618834179 -0.000000000601 -847.708618834232 -0.000000000053 -847.708618834234 -0.000000000003 -847.708618834 17 8.443402172180e+02 -4.737752310680e+03 1.666436333431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16668715e-04 -9.69360759e-02 -3.23369220e-04 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 8 8 8 8 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 0.002841322 0.001044681 -0.021377131 -0.002830400 0.000924387 0.021391090 -0.009646492 0.002873880 0.069294585 0.009598651 0.003255329 -0.069283395 0.002382708 -0.002343659 -0.000638538 -0.002376271 -0.002368476 0.000628052 -0.006224049 0.001081124 0.003444477 0.006215375 0.001110204 -0.003437748 -0.004105025 0.007353201 -0.001086745 0.004089261 0.007333499 0.001131165 0.011572801 -0.002589768 -0.003113099 -0.011557134 -0.002623874 0.003106021 0.012686499 -0.003101036 -0.056555194 -0.012653152 -0.003413695 0.056542633 -0.006704517 0.004801315 -0.005849456 0.006708391 0.004776152 0.005872490 -0.000948331 -0.008111441 0.006805670 0.000949912 -0.008080375 -0.006857221 0.000687866 -0.000193621 -0.005376767 -0.000683200 -0.000222787 0.005382107 0.001953367 -0.001056382 -0.001559957 -0.000909421 -0.000247942 0.000480741 -0.001952684 -0.001072200 0.001553152 0.000915312 -0.000242449 -0.000485332 -0.000505582 0.000962692 -0.000651252 0.000753191 -0.001342465 0.001398246 0.000504557 0.000960999 0.000657741 -0.000752400 -0.001333323 -0.001409008 -0.002587463 0.000903815 0.005963670 -0.005911294 0.002858771 0.001725248 0.002582628 0.000942862 -0.005959750 0.005902954 0.002874293 -0.001715609 -0.005481779 -0.001566766 0.004787848 -0.002919602 -0.001184350 0.000639447 0.002919434 -0.001177654 -0.000650404 0.005484291 -0.001531324 -0.004803033 0.000525708 0.001398675 0.001960039 0.000982597 -0.001200312 -0.005253627 -0.006249574 -0.000322903 0.000148651 -0.000530073 0.001418256 -0.001944395 -0.000977936 -0.001235123 0.005249913 0.006249553 -0.000312208 -0.000155323 0.069294585 0.012288333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.723937357258 -847.723970075712 -0.000032718454 -847.723969716681 0.000000359031 -847.723970248702 -0.000000532021 -847.723970303981 -0.000000055279 -847.723970322636 -0.000000018655 -847.723970322992 -0.000000000355 -847.723970322973 0.000000000018 -847.723970322995 -0.000000000022 -847.723970323 9 8.435232315541e+02 -4.694735642743e+03 1.645500742027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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1.17444 0.81420 0.75069 0.60494 0.67806 0.92951 0.96627 0.06930 0.10014 0.17406 1.17444 0.81420 0.75068 0.60494 0.67791 0.92998 0.96595 0.06913 0.10054 0.17385 1.17423 0.81441 0.72798 0.67452 0.92406 0.86310 0.93056 0.21507 0.11932 0.22267 1.17423 0.81441 0.72798 0.67451 0.92400 0.86341 0.93032 0.21495 0.11976 0.22234 0.51294 0.25348 0.51294 0.25346 0.51292 0.29182 0.51582 0.26532 0.51292 0.29184 0.51582 0.26531 0.51493 0.28446 0.51312 0.29135 0.51493 0.28447 0.51312 0.29135 0.50858 0.24408 0.50924 0.26194 0.50858 0.24403 0.50925 0.26198 0.51611 0.26067 0.51017 0.25618 0.51016 0.25616 0.51610 0.26067 0.50851 0.24287 0.50865 0.26413 0.50715 0.27555 0.50851 0.24289 0.50865 0.26412 0.50715 0.27555 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 O O O O 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 -0.265287 -0.265256 -0.247781 -0.247798 -0.043616 -0.043695 -0.450931 -0.450914 -0.403416 -0.403396 -0.570405 -0.570412 0.238971 0.238978 -0.261611 -0.261642 -0.665924 -0.665903 0.233574 0.233595 0.195255 0.218860 0.195238 0.218866 0.200613 0.195529 0.200606 0.195531 0.247337 0.228827 0.247387 0.228772 0.223222 0.233652 0.233677 0.223220 0.248624 0.227217 0.217302 0.248602 0.227228 0.217302 0.00000 8.09611605e-04 -2.98756314e-01 -7.50999544e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 -0.7594 -0.0019 0.7594 -89.5803 -104.3671 -119.1098 -0.0142 10.9320 0.0486 14.7721 -0.0147 -14.7574 -0.0142 10.9320 0.0486 0.1901 -56.1283 0.0907 -0.0645 -66.1048 -0.1778 0.0094 -13.1319 -0.0322 1.0829 -6202.7529 -2190.9294 -416.3746 -1.1393 131.8287 -1.3037 -2.7537 -17.5253 -2.7130 -1543.3469 -1439.4286 -432.5036 -0.1851 -21.8652 -0.6667 0 -847.7239703 4.157E-9 3.355E-5 10.9826719,-0.010943,-10.9717289,-0.0105945,8.127705,0.0361697 C01 [X(C14H24O4)] 0.0008096 -0.2987563 -0.000751 @ -0.000051891 0.000045738 -0.000038070 0.000049509 -0.000049793 0.000018678 -0.000020238 0.000083181 -0.000034665 0.000005211 -0.000061090 0.000007448 0.000015768 -0.000028575 -0.000012161 -0.000006504 -0.000008843 0.000001452 -0.000010758 0.000012624 0.000021221 0.000020845 0.000015195 -0.000023048 -0.000020519 0.000008776 0.000001238 0.000022787 0.000006747 -0.000000793 0.000002306 0.000117823 -0.000003682 -0.000013036 -0.000013920 -0.000020698 0.000070680 -0.000204157 0.000101311 -0.000025233 0.000174010 -0.000027461 0.000025242 -0.000011012 0.000011935 -0.000027278 -0.000017324 -0.000011368 0.000016608 -0.000023949 0.000033886 -0.000011340 -0.000023853 -0.000029587 -0.000004342 -0.000002906 0.000004395 0.000003460 -0.000002436 -0.000001518 0.000004542 -0.000004972 -0.000006401 0.000006863 -0.000007016 -0.000003428 -0.000005435 -0.000003873 0.000006449 -0.000012028 -0.000003832 0.000003965 -0.000005632 -0.000011015 0.000004086 0.000010385 0.000001132 -0.000009303 0.000005597 -0.000011511 -0.000005031 -0.000009656 0.000000887 0.000008015 -0.000003639 0.000000318 -0.000006636 -0.000030344 -0.000013959 -0.000008412 0.000010919 -0.000005683 0.000001960 -0.000003435 -0.000012670 0.000017352 -0.000009037 0.000003321 -0.000004567 0.000002410 -0.000001377 0.000000526 -0.000006537 0.000000899 0.000000715 0.000005818 0.000001886 0.000006298 -0.000009891 0.000008299 -0.000012885 -0.000007564 0.000011573 0.000007550 -0.000000669 0.000007639 -0.000010487 0.000008816 0.000006169 0.000010995 0.000006942 0.000011805 -0.000008336 0.000000298 0.000005743 0.000009060 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000284207 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31273.inp" -scrdir="/scratch/" chk=000284207-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 000284207 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000211 0.000035 0.078847 0.026681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.9877287979 228 528 228 70 70 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 42 42 42 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.838964 0.000000 2.334466 7.158867 0.000000 7.157838 2.334463 7.132214 0.000000 3.644752 4.912851 3.018395 4.487009 0.000000 4.913096 3.644022 4.487558 3.017752 1.559819 0.000000 3.831456 6.152502 3.479751 5.437642 1.553756 2.557972 0.000000 6.153121 3.830030 5.438452 3.479068 2.557892 1.553756 2.957707 0.000000 5.340591 6.262093 4.654146 5.707721 2.576920 3.008226 1.543959 2.541000 0.000000 6.263125 5.339038 5.708576 4.653126 3.008115 2.576913 2.540947 1.543962 1.544187 0.000000 2.406334 5.483719 2.472282 4.913041 1.553487 2.586684 2.541816 3.952136 3.934267 4.438101 0.000000 5.483443 2.406375 4.913551 2.472271 2.586774 1.553473 3.952245 2.541868 4.438267 3.934294 3.097276 0.000000 1.399284 6.802914 1.254024 6.420262 2.552560 3.937840 3.052028 5.109793 4.475127 5.377187 1.519330 4.449029 0.000000 6.802157 1.399275 6.420663 1.254025 3.937827 2.552480 5.109779 3.052286 5.377368 4.475225 4.448752 1.519337 5.880625 0.000000 1.497254 9.183431 2.769233 8.631140 4.909070 6.292286 4.933224 7.441094 6.344312 7.453072 3.798449 6.844011 2.463958 8.216401 0.000000 9.183537 1.497266 8.632222 2.769238 6.291728 4.907955 7.439841 4.930862 7.451005 6.341516 6.844362 3.798525 8.217237 2.463945 10.563586 0.000000 2.491189 9.524442 3.359613 9.174798 5.781168 7.077372 6.122285 8.335033 7.546704 8.568605 4.506750 7.325176 3.236342 8.679613 1.531142 10.890692 0.000000 9.526291 2.491209 9.177447 3.360267 7.078362 5.781356 8.335432 6.121023 8.567968 7.545151 7.327328 4.507715 8.682346 3.236355 10.892200 1.531130 11.052170 0.000000 4.043507 4.948512 2.713762 5.034161 1.110873 2.182326 2.171380 2.814548 2.825546 3.391134 2.166374 2.804326 2.727914 4.245866 5.108390 6.402475 5.853597 7.247984 0.000000 4.948534 4.042707 5.034461 2.712838 2.182291 1.110873 2.814539 2.171347 3.391117 2.825427 2.804175 2.166351 4.245640 2.727580 6.402797 5.107189 7.246952 5.853842 3.091599 0.000000 3.825706 6.458876 4.122277 5.339160 2.182222 2.833314 1.110698 3.369753 2.178914 2.818082 2.753850 4.280335 3.401326 5.260941 5.013241 7.640259 6.270951 8.452693 3.086085 2.635303 0.000000 3.353407 7.033226 2.886635 6.443605 2.185876 3.515309 1.107032 3.962551 2.183069 3.500725 2.754143 4.761593 2.661592 6.042969 4.196595 8.381844 5.466863 9.233515 2.490126 3.822792 1.781808 0.000000 6.459576 3.824576 5.340118 4.121958 2.833215 2.182225 3.369705 1.110696 2.818101 2.178917 4.280261 2.753999 5.261110 3.401891 7.641591 5.011205 8.452277 6.269787 2.635285 3.086068 4.053320 4.194390 0.000000 7.033677 3.351492 6.444369 2.886000 3.515272 2.185906 3.962582 1.107035 3.500760 2.183062 4.761523 2.754177 6.043004 2.661893 8.382841 4.193507 9.232770 5.464746 3.822811 2.490179 4.194491 5.010676 1.781794 0.000000 5.773200 7.295093 5.278842 6.582921 3.531453 4.012680 2.185953 3.506589 1.107225 2.192761 4.724934 5.494454 5.097078 6.371362 6.649170 8.425162 7.974421 9.556725 3.830797 4.215580 2.498699 2.518877 3.832188 4.348719 0.000000 5.660523 6.339474 4.507299 6.189407 2.854788 3.418059 2.178781 2.821725 1.109520 2.179890 4.266317 4.624000 4.624042 5.655632 6.534474 7.589459 7.645953 8.759829 2.652113 4.073991 3.092773 2.496212 2.644462 3.828661 1.780378 0.000000 7.296258 5.771401 6.583921 5.277849 4.012582 3.531438 3.506542 2.185936 2.192745 1.107230 5.494314 4.724968 6.371253 5.097275 8.427508 6.645821 9.557587 7.972131 4.215619 3.830673 3.832167 4.348693 2.498705 2.518803 2.544442 2.504701 0.000000 6.340351 5.658861 6.190065 4.506045 3.417958 2.854781 2.821691 2.178806 2.179886 1.109522 4.623790 4.266290 5.655282 4.623929 7.591354 6.531531 8.760427 7.644326 4.074004 2.651982 2.644456 3.828660 3.092793 2.496259 2.504702 3.093577 1.780370 0.000000 2.412572 5.837351 3.324266 4.821021 2.205966 2.881490 2.793827 4.285210 4.238171 4.617809 1.104201 3.523665 2.152959 4.637225 3.908402 7.073044 4.710343 7.471263 3.097058 2.651303 2.544702 3.103084 4.849441 4.971591 4.890235 4.808771 5.720586 4.535262 0.000000 2.984374 4.938790 2.864059 4.626799 2.199647 2.804570 3.510940 4.264402 4.763479 5.067645 1.107589 2.708543 2.114372 4.036465 4.290405 6.297912 4.645018 6.624788 2.533249 3.107406 3.766306 3.780784 4.488309 4.939002 5.655374 4.986514 6.087832 5.301781 1.782599 0.000000 5.837679 2.412441 4.822189 3.324189 2.881868 2.205996 4.285565 2.793740 4.618123 4.238186 3.524098 1.104199 4.638145 2.152988 7.073323 3.908244 7.469626 4.710838 2.651806 3.097059 4.849730 4.971969 2.544718 3.102795 5.720885 4.535646 4.890201 4.808728 4.204854 3.068170 0.000000 4.937922 2.985282 4.626732 2.864526 2.804524 2.199632 4.264392 3.510967 5.067692 4.763468 2.708414 1.107581 4.036524 2.114343 6.296651 4.291760 6.621778 4.647606 3.107284 2.533375 4.488330 4.938907 3.766325 3.780909 6.087870 5.301815 5.655371 4.986517 3.067714 2.016174 1.782609 0.000000 2.056460 9.892949 3.753624 9.116262 5.533288 6.857532 5.343605 7.991950 6.749872 7.857555 4.438493 7.529960 3.283341 8.832241 1.101749 11.227671 2.197453 11.541455 5.882185 6.816428 5.223614 4.613025 8.304254 8.906325 6.913079 7.067043 8.837204 7.863720 4.300111 5.028019 7.871031 6.985041 0.000000 2.123655 9.359151 2.437624 8.957168 4.873413 6.371720 4.746741 7.349557 6.009228 7.263987 4.049937 7.012914 2.580996 8.454363 1.104268 10.788939 2.189466 11.244204 4.898920 6.619276 5.007628 3.844318 7.436118 8.363384 6.256397 6.058194 8.156897 7.519884 4.357679 4.633958 7.116580 6.605598 1.810751 0.000000 9.358171 2.123672 8.957257 2.437276 6.370335 4.871674 7.347389 4.743968 7.261153 6.005795 7.012245 4.049596 8.454021 2.580986 10.787957 1.104271 11.241798 2.189459 6.618250 4.896937 7.433780 8.361421 5.005413 3.840959 8.153711 7.517344 6.252547 6.054465 7.115205 6.605913 4.357259 4.634677 11.371212 11.021255 0.000000 9.892876 2.056454 9.117128 3.753422 6.856381 5.531572 7.989909 5.340308 7.854469 6.745986 7.529957 4.438262 8.832813 3.283313 11.227577 1.101752 11.539961 2.197454 6.815539 5.880417 8.302154 8.904569 5.220584 4.608950 8.833761 7.860790 6.908441 7.063068 7.870402 6.986083 4.299669 5.029168 11.946976 11.372074 1.810743 0.000000 2.799846 8.986093 2.902593 8.896199 5.514394 6.794244 6.058781 8.024766 7.416675 8.401998 4.315276 6.881940 3.057689 8.270801 2.181675 10.378617 1.103055 10.547449 5.408404 7.111439 6.374245 5.446175 8.017735 8.923004 7.958377 7.386704 9.358606 8.712843 4.750867 4.281335 6.886316 6.190691 3.110290 2.512608 10.816827 10.956767 0.000000 2.722991 9.481654 4.041438 9.002126 6.066955 7.207362 6.513321 8.577516 8.006945 8.891055 4.636720 7.353370 3.633927 8.600253 2.183721 10.773847 1.103743 10.799694 6.274024 7.252387 6.523925 5.997942 8.788714 9.391310 8.470756 8.212395 9.929564 8.983608 4.656275 4.647827 7.608592 6.534412 2.551758 3.106652 11.116047 11.492541 1.796161 0.000000 3.446057 10.593528 4.166071 10.274324 6.763930 8.113704 6.990146 9.320275 8.366452 9.478596 5.557699 8.395210 4.212454 9.768240 2.170928 11.971781 1.105941 12.134353 6.781986 8.297423 7.150507 6.233259 9.402637 10.249465 8.714049 8.420593 10.438250 9.684806 5.759680 5.731785 8.497412 7.711321 2.538996 2.555047 12.333832 12.600257 1.788545 1.790118 0.000000 8.988420 2.800017 8.899298 2.903646 6.796071 5.515445 8.026169 6.058577 8.402494 7.416300 6.884755 4.316762 8.274073 3.057858 10.380495 2.181672 10.547744 1.103054 7.113226 5.409545 8.019172 8.924724 6.374094 5.445173 9.358943 8.713348 7.957355 7.386251 6.888668 6.194216 4.751827 4.284356 10.958617 10.819598 2.512514 3.110293 10.129576 10.214123 11.639354 0.000000 9.484294 2.722866 9.005513 4.042009 7.208859 6.067441 8.578486 6.512256 8.890890 8.005742 7.356210 4.637792 8.603870 3.633735 10.776067 2.183703 10.800388 1.103744 7.253870 6.274625 8.789738 9.392701 6.522848 5.995931 9.929235 8.983428 8.468757 8.211183 7.610953 6.538061 4.656843 4.650656 11.494696 11.119154 3.106636 2.551858 10.214562 10.555763 11.856790 1.796155 0.000000 10.595358 3.446064 10.276861 4.166773 8.114407 6.763844 9.320256 6.988409 9.477358 8.364259 8.397247 5.558546 9.770869 4.212544 11.973300 2.170920 12.134492 1.105941 8.298155 6.781995 9.402666 10.249815 7.148850 6.230656 10.436709 9.683589 8.710964 8.418338 8.498966 7.714325 5.760021 5.734348 12.601755 12.336180 2.555153 2.538887 11.639215 11.856310 13.217862 1.788549 1.790119 0.000000 C14H24O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,7,8,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s1s3s11;s2s4s12;s1;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5918638 0.1672912 0.1388353 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= 12246 NPrTT= 61176 LenC2= 10459 LenP2D= 32880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.44D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.249565730444 -847.396591966811 -0.147026236366 -847.472291623168 -0.075699656357 -846.808589857152 0.663701766015 -847.674226605800 -0.865636748647 -847.721087783591 -0.046861177791 -847.723998962089 -0.002911178497 -847.724117222368 -0.000118260280 -847.724130025131 -0.000012802763 -847.723977893927 0.000152131204 -847.723978261962 -0.000000368034 -847.723978194044 0.000000067917 -847.723978298119 -0.000000104075 -847.723978317210 -0.000000019090 -847.723978317464 -0.000000000255 -847.723978317512 -0.000000000047 -847.723978317508 0.000000000004 -847.723978318 17 8.435231874755e+02 -4.694735596401e+03 1.645500701810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791311. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.82D+02 5.13D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.35D+02 3.20D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.98D-01 4.46D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.67D-05 6.58D-04. 60 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.92D-09 4.40D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-13 3.73D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.18D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.932 -0.007 153.211 4.638 -0.002 134.369 268.001 -0.015 217.507 5.401 -0.007 287.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3001.800S 2018-03-30T04:50:07.000+02:00 -18.80201 -18.80200 -18.75648 -18.75648 -10.02511 -10.02511 -9.95440 -9.95440 -9.90902 -9.90901 -9.90533 -9.90527 -9.89383 -9.89382 -9.88689 -9.88689 -9.88569 -9.88561 -1.00172 -1.00170 -0.92500 -0.92500 -0.76557 -0.71651 -0.71146 -0.69187 -0.68782 -0.64437 -0.62862 -0.58492 -0.57961 -0.54110 -0.52654 -0.49681 -0.49107 -0.48844 -0.45032 -0.44368 -0.42729 -0.42557 -0.42431 -0.40385 -0.39879 -0.39361 -0.39109 -0.38794 -0.38470 -0.37264 -0.36824 -0.35790 -0.34751 -0.34296 -0.34266 -0.33323 -0.32840 -0.31993 -0.31756 -0.31091 -0.30953 -0.29262 -0.29054 -0.28982 -0.28761 -0.27038 -0.25659 -0.25618 -0.25342 -0.25319 -0.22500 -0.22380 -0.04567 -0.03971 0.05172 0.05646 0.08416 0.08712 0.08993 0.10220 0.10346 0.10435 0.10724 0.10743 0.11503 0.12010 0.13233 0.13455 0.13749 0.14612 0.14971 0.15366 0.15871 0.16008 0.16708 0.17024 0.17141 0.17985 0.18156 0.18390 0.18911 0.19176 0.19536 0.19544 0.19955 0.20467 0.21052 0.21379 0.21763 0.22770 0.22821 0.24570 0.24891 0.25845 0.26014 0.26548 0.26678 0.27792 0.27863 0.28204 0.28657 0.29281 0.30398 0.30799 0.31275 0.32445 0.32510 0.33588 0.34439 0.35526 0.35992 0.36698 0.37258 0.38301 0.39631 0.40399 0.41898 0.41924 0.43372 0.44213 0.46272 0.46296 0.46946 0.47451 0.48709 0.50659 0.50806 0.51468 0.51487 0.52447 0.53096 0.54126 0.55153 0.55560 0.60573 0.61664 0.69899 0.70717 0.72276 0.72382 0.76013 0.76877 0.80052 0.80746 0.80983 0.81810 0.82777 0.84365 0.85447 0.87090 0.87880 0.88260 0.91304 0.91339 0.92900 0.93992 0.94686 0.95884 0.99278 1.00782 1.01018 1.02267 1.04169 1.04997 1.07512 1.08209 1.08315 1.08361 1.08426 1.11024 1.11538 1.12477 1.12482 1.12972 1.15587 1.18001 1.18550 1.21336 1.22580 1.23234 1.26433 1.29802 1.31116 1.36592 1.40719 1.43586 1.45822 1.57295 1.69606 1.69838 1.73557 1.73688 22.39221 22.43071 22.48773 22.48892 22.52307 22.59680 22.61026 22.61361 22.61461 22.66588 22.67602 22.67900 22.69734 22.72062 41.51168 41.51517 41.55688 41.55726 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 O O O O 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 -0.265280 -0.265251 -0.247773 -0.247795 -0.043665 -0.043716 -0.450936 -0.450924 -0.403403 -0.403399 -0.570379 -0.570396 0.238945 0.238966 -0.261609 -0.261642 -0.665923 -0.665900 0.233590 0.233606 0.195261 0.218861 0.195244 0.218867 0.200612 0.195530 0.200606 0.195535 0.247336 0.228828 0.247386 0.228774 0.223221 0.233653 0.233678 0.223220 0.248624 0.227217 0.217301 0.248602 0.227227 0.217301 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 O O O O C C C C C C C C C C C C C C -0.265280 -0.265251 -0.247773 -0.247795 0.189925 0.189890 -0.036815 -0.036813 -0.007260 -0.007257 -0.094215 -0.094236 0.238945 0.238966 0.195265 0.195256 0.027219 0.027230 0.00000 -6.28524933e-04 -2.98738332e-01 -1.65821295e-04 2.03931812e+02 -6.86536820e-03 1.53210776e+02 4.63793933e+00 -2.30516647e-03 1.34368538e+02 -5.6102 0.0009 0.0010 0.0011 5.3115 10.3094 11.6257 13.2180 30.9002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6067 11.7783 30.8215 33.3430 54.0722 58.8186 80.1696 93.6608 102.5531 123.5257 127.1761 167.8715 174.2918 207.4345 210.3094 277.5034 288.2090 314.9713 320.3800 330.6803 348.0319 374.2787 393.5006 416.2169 426.1098 473.6782 506.7595 533.5934 595.9612 597.2619 664.1739 684.8158 765.5721 784.1060 793.1361 808.5431 813.5988 817.3243 819.6799 868.4475 887.5846 898.9932 903.1466 926.5318 935.3774 978.2805 1012.3738 1014.5976 1054.9798 1058.4942 1071.3475 1073.4525 1084.5253 1093.6351 1096.3335 1107.5769 1115.0785 1137.4008 1150.3698 1156.0280 1156.2166 1200.8133 1201.5874 1228.0728 1245.3261 1270.0834 1276.8443 1278.8466 1278.9042 1290.1978 1300.1743 1324.6924 1332.7076 1334.1575 1342.5922 1342.7278 1346.2682 1356.1143 1358.1899 1363.7227 1390.0771 1390.1580 1436.6025 1448.9754 1456.5527 1456.6301 1459.3846 1461.0687 1462.5744 1462.5959 1467.1213 1473.7760 1484.7242 1484.8331 1634.5914 1635.3506 2956.7903 2957.9740 2965.3163 2969.0413 2970.7130 2981.5940 2992.1586 2992.1968 2994.5247 2995.7560 3025.7391 3028.2304 3028.5702 3028.7344 3029.5136 3041.9338 3067.0212 3068.1781 3087.2050 3087.2662 3091.7136 3091.7177 3118.0174 3118.0245 4.2630 4.2706 4.1457 3.3656 2.9985 3.8695 2.7411 3.8206 3.0827 4.2171 4.7284 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