Gaussian 09 GINC-KIMIK2033 CBGUSER 000241075 EM64L-G09RevD.01 21-Jan-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:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3742.inp" -scrdir="/scratch/" chk=000241075.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 000241075 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 12 12 13 13 14 15 16 17 17 17 18 18 18 6 11 14 17 15 18 11 6 7 8 19 20 21 22 23 24 25 26 27 10 11 28 29 12 13 14 30 16 31 15 16 32 33 34 35 36 37 38 1.4634 1.3729 1.3888 1.4552 1.3891 1.455 1.2076 1.5391 1.53 1.5319 1.1215 1.104 1.1029 1.0945 1.0954 1.1007 1.0968 1.0953 1.0956 1.5034 1.5082 1.1155 1.1144 1.403 1.4024 1.3969 1.0939 1.3973 1.089 1.4145 1.3991 1.0896 1.0958 1.0937 1.095 1.0962 1.0932 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 6 6 6 7 7 8 1 1 1 5 5 20 5 5 5 22 22 23 5 5 5 25 25 26 10 10 10 11 11 28 9 9 12 1 1 4 10 10 14 10 10 16 2 2 12 3 3 14 13 13 15 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 17 18 7 8 19 8 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 13 13 4 9 9 14 30 30 16 31 31 12 15 15 14 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.7569 113.8949 113.9721 111.0068 109.9134 107.4153 111.0644 108.6193 108.7134 108.4606 101.1076 109.4517 113.2659 113.3627 110.4262 111.4572 112.0669 111.2496 107.4652 107.6062 106.7395 110.8382 111.7898 111.9245 107.1888 106.9681 107.8805 111.5497 109.7122 111.36 108.5405 109.9727 105.4916 119.7208 120.0319 120.2455 122.7882 108.157 129.0249 119.4958 120.9628 119.5325 120.3967 120.268 119.3348 116.8333 122.8027 120.2039 123.1082 116.7561 119.9688 119.662 121.1107 119.2271 110.7592 109.0521 102.1534 111.385 111.808 111.2988 110.7893 109.13 102.1752 111.2794 111.7123 111.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 17 17 14 14 14 18 18 15 15 15 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 11 11 28 28 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 10 10 30 30 10 10 31 31 2 2 12 12 3 3 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 11 11 14 14 17 17 17 15 15 18 18 18 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 5 20 21 4 9 12 15 33 34 35 14 16 36 37 38 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 1 4 1 4 1 4 14 30 14 30 16 31 16 31 2 15 2 15 15 32 15 32 3 16 3 16 13 32 13 32 -91.0058 149.659 33.1377 -2.4554 179.3697 118.8337 -65.7629 54.5259 -68.393 173.7371 -64.4103 120.2954 54.2034 -68.6553 173.329 95.1512 -153.4648 -26.6271 -141.578 -30.1941 96.6436 -23.4617 87.9222 -145.2401 -170.0145 69.5012 -49.9118 67.3785 -53.1058 -172.5187 -52.1305 -172.6148 67.9722 -178.9062 61.5758 -59.5781 -55.6692 -175.1872 63.6588 63.7835 -55.7344 -176.8884 -57.2696 123.209 63.0384 -116.4831 179.4473 -0.0742 -118.3347 63.6404 120.6717 -57.3532 5.7338 -172.2911 -178.5391 2.5506 0.9813 -177.929 177.8901 -1.8442 -1.6288 178.6369 176.0845 0.5547 -4.9895 179.4807 0.7141 -179.4589 -179.5492 0.2779 8.1345 -176.7162 -176.6118 -1.4625 176.2719 -3.5584 0.8216 -179.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9634 LenP2D= 30596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.81D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00087 0.00168 0.00276 0.00362 0.00476 0.00721 0.00939 0.01203 0.01318 0.01678 0.01924 0.01987 0.02040 0.02087 0.02109 0.02191 0.02318 0.02415 0.03582 0.03872 0.04324 0.04679 0.04878 0.05177 0.05273 0.05421 0.05448 0.05560 0.05582 0.05684 0.06098 0.08907 0.09938 0.10066 0.10571 0.10685 0.11691 0.12223 0.12674 0.13567 0.14310 0.15344 0.15680 0.15858 0.15914 0.15977 0.15994 0.16007 0.16016 0.16039 0.16060 0.16132 0.16238 0.16321 0.16531 0.16915 0.18060 0.20677 0.21823 0.22886 0.23549 0.23563 0.24153 0.24553 0.24890 0.25010 0.25485 0.26919 0.29021 0.29647 0.30492 0.31228 0.31402 0.31725 0.32191 0.32291 0.32822 0.33412 0.33586 0.33871 0.33954 0.34013 0.34045 0.34182 0.34210 0.34222 0.34239 0.34292 0.34359 0.34381 0.34435 0.34587 0.34824 0.35042 0.35334 0.37251 0.39044 0.40801 0.42103 0.42344 0.43496 0.45653 0.46320 0.47580 0.48737 0.51315 0.88668 RFO step: Lambda=-3.81829378D-09. 1 2 3 0.01617450 0.00008211 0.00000000 0.00004105 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.82491 2.64195 2.67479 2.80101 2.67381 2.80121 2.36441 2.90947 2.92038 2.92640 2.09589 2.08597 2.08952 2.08890 2.09089 2.08695 2.08779 2.09076 2.09173 2.88868 2.88732 2.08429 2.08223 2.67513 2.67917 2.66459 2.06948 2.66741 2.07068 2.69393 2.66712 2.06875 2.08817 2.09069 2.07986 2.08753 2.09109 2.07991 2.05762 1.99780 2.00232 1.94919 1.89938 1.87856 1.94547 1.89558 1.89370 1.92232 1.82989 1.89725 1.94171 1.94553 1.92328 1.92976 1.93357 1.94596 1.88633 1.88098 1.88511 1.92679 1.95107 1.93666 1.88259 1.87830 1.88588 1.93061 1.92475 1.92832 1.87311 1.90079 1.90517 2.10042 2.10605 2.07616 2.16713 1.92393 2.19189 2.10963 2.11179 2.06156 2.10244 2.08868 2.09202 2.06225 2.12833 2.09182 2.13442 2.06558 2.08237 2.10287 2.11901 2.06122 1.93715 1.91953 1.83968 1.91745 1.93050 1.91830 1.93794 1.91951 1.83931 1.91637 1.93128 1.91826 -1.95520 2.23749 0.18102 -0.05566 3.06376 2.04146 -1.14262 1.01172 -1.11381 3.10242 -1.10964 2.07552 0.99795 -1.12671 3.08978 1.11645 3.13777 -0.99103 -3.01161 -0.99029 1.16409 -0.96264 1.05868 -3.07013 3.13157 1.04070 -1.05935 1.00277 -1.08810 3.09503 -1.08264 3.10968 1.00962 3.09907 1.00341 -1.10320 -1.02677 -3.12244 1.05414 1.05974 -1.03592 3.14066 -1.50929 1.59584 0.56002 -2.61803 2.66778 -0.51027 -1.65759 1.46144 2.52514 -0.63901 0.46483 -2.69932 3.11876 -0.00043 0.01301 -3.10618 -3.13671 0.01547 -0.03108 3.12110 3.12639 0.02636 -0.03698 -3.13700 0.00957 -3.11813 3.14056 0.01286 0.03946 3.13709 3.13786 -0.04770 3.12929 -0.02574 0.02993 -3.12510 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00041 0.00043 0.00046 0.00012 0.00006 -0.00008 0.00009 -0.00003 -0.00002 -0.00004 0.00001 0.00007 -0.00010 -0.00010 -0.00008 0.00022 0.00020 0.00016 0.00022 0.00020 0.00016 0.00021 0.00019 0.00015 -0.00034 -0.00033 -0.00032 -0.00035 -0.00033 -0.00033 -0.00037 -0.00036 -0.00035 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00016 -0.00215 -0.00227 -0.00210 -0.00223 -0.00205 -0.00217 0.00117 0.00110 0.00112 0.00105 0.00110 0.00103 -0.00018 -0.00023 -0.00006 -0.00011 0.00027 0.00020 0.00014 0.00008 0.00011 -0.00005 0.00016 0.00000 -0.00011 -0.00006 -0.00005 0.00001 -0.00003 -0.00009 0.00013 0.00008 -0.00005 -0.00010 0.00000 -0.00005 0.00010 0.00013 0.00013 0.00024 -0.00015 -0.00008 -0.00011 0.00016 -0.00006 -0.00003 0.00002 0.00005 0.00001 -0.00009 0.00001 -0.00007 -0.00002 -0.00010 -0.00003 -0.00004 0.00026 -0.00008 0.00009 0.00008 -0.00009 -0.00006 -0.00001 -0.00002 0.00001 0.00006 -0.00011 -0.00002 -0.00011 -0.00006 0.00001 -0.00002 -0.00005 0.00001 0.00023 0.00029 -0.00010 -0.00032 -0.00020 0.00015 0.00024 0.00016 -0.00002 0.00006 -0.00008 -0.00016 0.00058 -0.00042 0.00003 -0.00005 -0.00014 -0.00004 0.00007 0.00027 -0.00010 -0.00009 -0.00005 -0.00002 0.00002 0.00007 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0.00019 0.00013 0.00023 -0.00014 -0.00008 -0.00014 0.00016 -0.00006 -0.00004 0.00002 0.00006 0.00002 -0.00008 0.00001 -0.00007 -0.00002 -0.00009 -0.00003 -0.00005 0.00029 -0.00011 0.00010 0.00006 -0.00006 -0.00003 0.00000 -0.00005 0.00001 0.00005 -0.00009 -0.00001 -0.00010 -0.00006 0.00001 -0.00002 -0.00004 0.00001 0.00025 0.00028 -0.00006 -0.00033 -0.00019 0.00012 0.00023 0.00019 -0.00002 0.00009 -0.00011 -0.00013 0.00057 -0.00042 0.00001 -0.00005 -0.00016 -0.00002 0.00006 0.00028 -0.00011 -0.00009 -0.00004 -0.00001 0.00002 0.00007 0.00006 -0.00027 0.00022 0.00032 -0.00010 -0.00026 0.00007 0.00006 -0.00005 -0.00001 -0.00005 0.00002 0.00003 0.00005 0.00016 -0.00020 -0.00002 0.00003 -0.00002 -0.00003 0.00009 -0.00008 -0.00008 0.00006 0.00004 0.00005 -0.00006 0.00002 -0.00004 0.00000 -0.00010 0.00020 -0.00005 -0.00003 -0.00020 0.00004 -0.00003 0.00018 -0.00008 0.00009 -0.00124 -0.00190 -0.00179 -0.00008 0.00031 0.00010 -0.00064 0.00019 -0.00004 0.00005 -0.00067 -0.00143 0.00125 0.00114 0.00103 0.00179 0.00205 0.00217 0.00173 0.00200 0.00211 0.00168 0.00194 0.00206 0.00150 0.00156 0.00181 0.00181 0.00187 0.00212 0.00157 0.00163 0.00188 0.00107 0.00114 0.00110 0.00068 0.00075 0.00071 0.00105 0.00111 0.00107 -0.01674 -0.01653 -0.01689 -0.01668 -0.01645 -0.01624 0.00364 0.00402 0.00358 0.00397 0.00369 0.00408 -0.00032 -0.00082 -0.00052 -0.00102 0.00018 0.00096 0.00039 0.00117 -0.00066 0.00007 -0.00017 0.00056 0.00020 0.00003 -0.00058 -0.00076 0.00051 0.00128 -0.00025 0.00053 0.00008 0.00025 -0.00066 -0.00049 2.82497 2.64214 2.67491 2.80124 2.67367 2.80113 2.36427 2.90963 2.92032 2.92637 2.09592 2.08603 2.08954 2.08882 2.09089 2.08688 2.08778 2.09067 2.09170 2.88864 2.88761 2.08418 2.08233 2.67519 2.67911 2.66456 2.06948 2.66736 2.07069 2.69398 2.66703 2.06873 2.08807 2.09063 2.07988 2.08752 2.09105 2.07992 2.05786 1.99808 2.00226 1.94887 1.89919 1.87867 1.94570 1.89577 1.89368 1.92240 1.82978 1.89712 1.94228 1.94511 1.92329 1.92971 1.93341 1.94594 1.88639 1.88126 1.88501 1.92671 1.95103 1.93665 1.88260 1.87837 1.88594 1.93034 1.92497 1.92864 1.87301 1.90053 1.90524 2.10048 2.10600 2.07615 2.16708 1.92395 2.19192 2.10968 2.11195 2.06136 2.10242 2.08871 2.09200 2.06222 2.12842 2.09174 2.13435 2.06564 2.08241 2.10292 2.11895 2.06123 1.93712 1.91954 1.83957 1.91765 1.93045 1.91827 1.93773 1.91955 1.83928 1.91655 1.93120 1.91834 -1.95644 2.23559 0.17923 -0.05573 3.06407 2.04156 -1.14326 1.01192 -1.11384 3.10247 -1.11031 2.07408 0.99921 -1.12558 3.09081 1.11824 3.13983 -0.98886 -3.00988 -0.98830 1.16620 -0.96096 1.06062 -3.06807 3.13307 1.04226 -1.05754 1.00458 -1.08623 3.09715 -1.08107 3.11130 1.01151 3.10015 1.00454 -1.10210 -1.02609 -3.12169 1.05485 1.06079 -1.03481 -3.14146 -1.52604 1.57931 0.54313 -2.63471 2.65133 -0.52651 -1.65395 1.46547 2.52872 -0.63504 0.46852 -2.69524 3.11844 -0.00125 0.01249 -3.10720 -3.13653 0.01643 -0.03069 3.12227 3.12573 0.02643 -0.03715 -3.13645 0.00977 -3.11810 3.13997 0.01210 0.03997 3.13837 3.13762 -0.04717 3.12937 -0.02549 0.02927 -3.12559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.057506 0.016178 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.140821e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 12 12 13 13 14 15 16 17 17 17 18 18 18 6 11 14 17 15 18 11 6 7 8 19 20 21 22 23 24 25 26 27 10 11 28 29 12 13 14 30 16 31 15 16 32 33 34 35 36 37 38 1.4949 1.3981 1.4154 1.4822 1.4149 1.4823 1.2512 1.5396 1.5454 1.5486 1.1091 1.1038 1.1057 1.1054 1.1065 1.1044 1.1048 1.1064 1.1069 1.5286 1.5279 1.103 1.1019 1.4156 1.4178 1.41 1.0951 1.4115 1.0958 1.4256 1.4114 1.0947 1.105 1.1063 1.1006 1.1047 1.1066 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 6 6 6 7 7 8 1 1 1 5 5 20 5 5 5 22 22 23 5 5 5 25 25 26 10 10 10 11 11 28 9 9 12 1 1 4 10 10 14 10 10 16 2 2 12 3 3 14 13 13 15 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 17 18 7 8 19 8 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 13 13 4 9 9 14 30 30 16 31 31 12 15 15 14 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.8927 114.4654 114.7245 111.6805 108.8265 107.6335 111.4673 108.6085 108.5011 110.1406 104.8449 108.7044 111.252 111.4706 110.196 110.5673 110.7855 111.4953 108.0786 107.7721 108.009 110.3972 111.7883 110.9627 107.8642 107.6188 108.0531 110.6156 110.2801 110.4846 107.321 108.9072 109.1584 120.3452 120.6675 118.9549 124.1673 110.2331 125.5862 120.873 120.9965 118.1184 120.4607 119.6727 119.8638 118.1585 121.9443 119.8526 122.2935 118.3491 119.3111 120.4857 121.4106 118.0991 110.9906 109.9812 105.4057 109.8619 110.6095 109.9104 111.0357 109.9797 105.3846 109.7997 110.654 109.908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 17 17 14 14 14 18 18 15 15 15 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 11 11 28 28 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 10 10 30 30 10 10 31 31 2 2 12 12 3 3 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 11 11 14 14 17 17 17 15 15 18 18 18 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 5 20 21 4 9 12 15 33 34 35 14 16 36 37 38 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 1 4 1 4 1 4 14 30 14 30 16 31 16 31 2 15 2 15 15 32 15 32 3 16 3 16 13 32 13 -112.0245 128.199 10.3718 -3.1888 175.5406 116.967 -65.4674 57.9674 -63.8164 177.7553 -63.5778 118.9183 57.1785 -64.5559 177.0312 63.968 179.7812 -56.7821 -172.5527 -56.7395 66.6972 -55.1552 60.658 -175.9053 179.4259 59.6277 -60.6964 57.4545 -62.3437 177.3322 -62.0305 178.1713 57.8472 177.5638 57.491 -63.2088 -58.8298 -178.9025 60.3977 60.7189 -59.3539 -180.0537 -86.476 91.435 32.087 -150.0021 152.8528 -29.2362 -94.9729 83.7344 144.68 -36.6127 26.633 -154.6597 178.6918 -0.0246 0.7453 -177.971 -179.7202 0.8863 -1.7806 178.826 179.1288 1.5105 -2.1188 -179.737 0.5483 -178.6556 179.9406 0.7367 2.2611 179.7418 179.7864 -2.7329 179.2952 -1.4749 1.715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418281 0.000000 7.251302 2.930345 0.000000 2.266905 4.952971 6.627175 0.000000 2.436542 7.189973 7.951647 3.413770 0.000000 1.463428 7.268560 8.270841 2.744435 1.539064 0.000000 3.290910 6.496674 7.601696 3.199586 1.529965 2.529375 0.000000 3.675038 8.666126 9.301617 4.848780 1.531910 2.514266 2.524346 0.000000 2.334526 4.884721 5.688999 2.454945 4.443960 3.723379 4.824196 5.854205 0.000000 3.402947 3.662737 4.185884 3.102835 4.985182 4.680257 5.093184 6.456623 1.503414 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3.859315 2.455905 4.608717 2.819003 1.411533 2.448304 1.411378 0.000000 7.169787 1.482229 3.130172 6.092417 7.728550 7.863049 6.383492 8.893594 5.946527 4.697413 6.263402 3.485427 5.055762 2.436843 3.110690 4.406753 0.000000 8.071686 3.104608 1.482336 7.855546 8.871464 9.106427 7.758834 10.247408 6.571293 5.079984 7.457646 4.407423 4.706253 3.105104 2.440042 3.505821 3.509857 0.000000 2.665601 7.858510 7.411562 4.494492 1.109098 2.152925 2.170767 2.172151 4.747638 4.973470 3.863996 6.014362 4.611612 6.653107 6.413571 5.427943 8.068082 8.766176 0.000000 2.073323 8.506461 8.811140 3.608507 2.195668 1.103846 3.518361 2.739297 4.394570 5.321877 3.195185 6.348368 5.545398 7.393944 7.577352 6.725522 8.920374 10.014536 2.507740 0.000000 2.125426 7.422345 8.146539 2.326942 2.199844 1.105728 2.797970 2.826208 4.025143 4.799189 2.518988 5.482835 5.320926 6.507974 6.930406 6.384256 7.692143 9.338140 3.089601 1.812143 0.000000 4.021245 6.849251 6.402287 4.740203 2.193269 3.513100 1.105399 2.792062 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0.000000 4.205143 8.939984 9.175060 4.752152 2.202231 2.791897 2.822947 1.106894 6.340422 6.743843 4.926553 7.372693 6.873548 8.069299 8.215068 7.631698 8.833311 10.548021 3.102094 3.120145 2.655139 3.149567 2.651109 3.849083 1.784975 1.791181 0.000000 3.249323 4.992902 6.267395 2.665166 5.546493 4.550205 5.429623 6.922851 1.102957 2.173013 2.134121 2.705101 3.417747 4.092593 4.870101 4.592825 6.078774 6.863345 5.752335 5.083004 4.574730 6.403138 5.511581 4.658146 7.717706 7.294995 7.055665 0.000000 2.443835 5.821322 6.257711 3.296555 4.779671 3.931363 4.952321 6.227483 1.101868 2.174788 2.153990 3.422849 2.703970 4.604327 4.874372 4.092917 6.839177 7.021894 4.665086 4.294666 4.387124 5.838269 5.376980 4.180053 6.954110 6.472353 6.629301 1.796750 0.000000 4.635226 2.609730 4.638607 3.351598 6.219388 5.677858 5.449073 7.574055 2.778041 2.190891 3.393901 1.095122 3.443122 2.154767 3.434718 3.913704 3.655962 5.130951 6.570136 6.547729 5.503645 6.221207 5.316915 4.562472 8.163820 8.256261 7.559438 2.534021 3.777047 0.000000 3.282133 5.336174 4.601336 4.562065 4.522646 4.502723 4.320807 6.043342 2.763852 2.179179 3.465614 3.434771 1.095754 3.921429 3.440881 2.175643 6.118178 5.596243 4.068457 5.069254 5.203529 4.804486 5.081705 3.363130 6.400318 6.482337 6.667783 3.746840 2.498936 4.353824 0.000000 5.466374 4.634832 2.614001 6.259085 6.030138 6.451656 5.285714 7.435053 4.749880 3.455961 5.445556 3.913489 2.191242 3.430497 2.155434 1.094734 5.135257 3.689529 5.604237 7.194773 7.032820 5.341626 5.997707 4.291761 7.483095 8.092000 8.021224 5.554043 4.812577 5.008002 2.527772 0.000000 7.438774 2.142773 2.444271 6.665490 7.787597 8.110660 6.397129 8.943099 6.365092 4.986937 6.699455 3.968868 5.034320 2.717861 2.847165 4.127967 1.105011 2.965143 8.020306 9.167253 8.055945 6.459551 6.334804 5.598822 9.011256 9.917292 8.975722 6.650830 7.158604 4.389860 6.046698 4.653649 0.000000 6.639141 2.131132 3.789825 5.417939 7.026528 7.170411 5.648100 8.094900 5.687665 4.590715 5.741955 3.455602 5.060422 2.746633 3.522143 4.617526 1.106346 4.447258 7.484499 8.251440 6.902536 5.905705 5.315449 4.972605 8.302018 9.073885 7.943257 5.855872 6.648885 3.512634 6.070665 5.397526 1.809908 0.000000 8.137714 2.067633 3.929440 6.879205 8.741868 8.822528 7.390548 9.868874 6.808476 5.623213 7.148517 4.317821 6.068915 3.330321 4.068166 5.417864 1.100615 3.966161 9.126315 9.879610 8.576380 7.624392 7.110343 6.635608 10.070336 10.831612 9.741532 6.810648 7.729594 4.298714 7.147067 6.131010 1.813448 1.806849 0.000000 8.152182 2.407209 2.143172 7.630504 9.097864 9.198477 7.958740 10.474382 6.476722 5.050171 7.366305 4.121527 4.986579 2.835957 2.717074 3.982325 2.946644 1.104676 9.108063 10.131974 9.313096 8.159310 8.114804 6.950646 10.646076 11.309089 10.676036 6.606168 7.045726 4.641606 5.976179 4.415510 2.702874 3.980369 3.205078 0.000000 8.136448 3.758394 2.131366 8.114762 9.120685 9.283672 8.149694 10.556889 6.524121 5.095292 7.577065 4.622985 4.617950 3.516671 2.756494 3.492601 4.443606 1.106558 8.911695 10.114744 9.604414 8.294667 8.537636 7.093495 10.683247 11.299660 10.938110 6.806265 6.824051 5.397297 5.398412 3.569633 3.999066 5.343060 4.918728 1.809118 0.000000 8.976881 3.907802 2.067464 8.782165 9.577433 9.935989 8.396059 10.892035 7.601803 6.091781 8.415668 5.417673 5.630790 4.063631 3.331754 4.335571 3.971315 1.100643 9.458525 10.863969 10.170634 8.368906 8.684961 7.437941 10.888756 11.749063 11.193959 7.929515 8.050389 6.125240 6.473617 4.329751 3.226891 4.930730 4.286664 1.813682 1.807020 0.000000 0.7070929 0.1907887 0.1818900 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9680 LenP2D= 30839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.35D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.898426108328 -844.937891428369 -0.039465320041 -845.144481371026 -0.206589942658 -844.332664268457 0.811817102569 -845.174489243781 -0.841824975324 -845.258793461326 -0.084304217546 -845.260654015023 -0.001860553696 -845.260769944722 -0.000115929700 -845.260796153242 -0.000026208520 -845.260799378163 -0.000003224921 -845.260903208280 -0.000103830117 -845.260903409650 -0.000000201369 -845.260903409074 0.000000000576 -845.260903528795 -0.000000119721 -845.260903542847 -0.000000014052 -845.260903543428 -0.000000000581 -845.260903543496 -0.000000000068 -845.260903543532 -0.000000000036 -845.260903544 18 8.421503385054e+02 -4.644736306934e+03 1.622135635579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45955620e-01 -4.48797504e-01 3.26779590e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.001448097 -0.013750229 -0.012194816 0.007073387 0.006611032 -0.003703219 -0.000521520 -0.005096258 0.009187289 0.012377371 0.059458498 0.034583951 -0.002553485 -0.003300398 0.000003610 -0.006541885 -0.005330884 -0.003282448 0.010463561 0.002356138 0.002885857 -0.001580522 -0.004501340 0.003482724 0.001310285 -0.001708045 -0.020051986 -0.003405821 0.001352552 -0.004270063 -0.005988835 -0.043772431 -0.037626274 -0.000542377 0.001437304 -0.001780664 -0.002755471 -0.005438894 -0.003955131 -0.002956681 0.001129149 -0.009138210 -0.007961911 -0.005649848 -0.000296193 -0.001284900 -0.003354216 -0.000011108 0.007395710 0.007809300 0.002263716 0.005512322 -0.003409452 0.009150751 -0.005345233 0.006460307 -0.001504283 -0.004126826 0.001208292 0.005004650 -0.001236052 0.001411283 0.002492257 -0.000141911 -0.004469485 0.006319416 -0.005923692 0.005063513 0.000059926 0.001050549 0.000176539 0.000284514 0.000307687 -0.002265077 0.005544498 -0.002610943 -0.004202668 -0.005215185 -0.003571419 0.006632570 -0.000349873 -0.001684797 -0.000053792 0.004878794 0.001561776 0.005881326 0.007099788 0.001442749 0.000227489 0.000167324 -0.002895688 -0.001992347 -0.003291863 0.002106981 -0.002523174 0.001413082 0.001170375 -0.004307246 0.004842932 -0.006003624 0.000269911 0.006328733 0.001013723 0.000769580 0.009598015 0.003205065 0.005198774 -0.001032810 0.005636099 -0.000475461 -0.007213266 0.009454049 0.002147688 -0.000674436 0.059458498 0.009817422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.278295419540 -845.278324317619 -0.000028898080 -845.278323790873 0.000000526746 -845.278324454483 -0.000000663609 -845.278324500297 -0.000000045814 -845.278324509245 -0.000000008949 -845.278324509764 -0.000000000519 -845.278324509803 -0.000000000039 -845.278324509809 -0.000000000006 -845.278324510 9 8.411603060167e+02 -4.629458854130e+03 1.615117206560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 -18.802444 -18.781053 -18.780026 -18.758084 -10.027475 -9.960580 -9.960208 -9.947510 -9.939731 -9.938980 -9.923254 -9.917020 -9.909507 -9.908445 -9.907631 -9.906035 -9.889054 -9.878242 -1.002318 -0.962871 -0.942874 -0.927484 -0.782185 -0.735952 -0.715192 -0.683487 -0.663229 -0.634278 -0.622639 -0.615071 -0.604311 -0.554278 -0.531949 -0.514985 -0.497889 -0.470955 -0.448735 -0.446276 -0.438977 -0.425850 -0.414360 -0.408930 -0.405836 -0.398940 -0.391807 -0.386690 -0.381530 -0.378756 -0.375213 -0.359670 -0.351425 -0.340738 -0.338743 -0.330800 -0.321830 -0.319200 -0.306428 -0.303368 -0.297354 -0.295035 -0.284472 -0.281051 -0.251574 -0.249395 -0.230376 -0.226186 -0.208727 -0.198158 -0.052432 -0.038605 -0.028002 0.032876 0.050401 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2.730747 2.626826 2.665154 2.670414 2.681976 2.756115 2.733350 2.778075 2.628290 2.646608 2.717043 2.641392 2.770752 2.881287 2.916234 2.934981 5.180801 5.398417 5.184703 5.393851 57.407699 57.401057 57.411889 57.391530 57.394020 57.407859 57.408008 57.399864 57.399453 57.397528 57.382771 57.375614 57.396669 57.384543 105.847246 105.843295 105.842698 105.840233 8.411603060167D+02 PT12006S 2018-01-21T17:58:20.000+01:00 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 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 -0.242064 -0.294224 -0.289200 -0.217277 -0.014276 -0.331251 -0.725088 -0.731725 -0.684078 0.523490 0.278038 -0.502372 -0.456222 0.224385 0.175120 -0.338892 -0.539046 -0.540483 0.221882 0.217892 0.232268 0.211512 0.206837 0.266645 0.221600 0.220783 0.214427 0.240919 0.247768 0.289433 0.240172 0.254418 0.253251 0.227866 0.228547 0.256469 0.224533 0.227944 0.00000 -9.96058 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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 -18.80244 -18.78105 -18.78003 -18.75808 -10.02747 -9.96058 -9.96021 -9.94751 -9.93973 -9.93898 -9.92325 -9.91702 -9.90951 -9.90845 -9.90763 -9.90604 -9.88905 -9.87824 -1.00232 -0.96287 -0.94287 -0.92748 -0.78219 -0.73595 -0.71519 -0.68349 -0.66323 -0.63428 -0.62264 -0.61507 -0.60431 -0.55428 -0.53195 -0.51498 -0.49789 -0.47096 -0.44873 -0.44628 -0.43898 -0.42585 -0.41436 -0.40893 -0.40584 -0.39894 -0.39181 -0.38669 -0.38153 -0.37876 -0.37521 -0.35967 -0.35143 -0.34074 -0.33874 -0.33080 -0.32183 -0.31920 -0.30643 -0.30337 -0.29735 -0.29504 -0.28447 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0.51411 0.25623 0.50943 0.23543 0.51277 0.26473 0.51415 0.25659 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 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 -0.264396 -0.307081 -0.300587 -0.240934 -0.043857 -0.296323 -0.696418 -0.697685 -0.659591 0.479143 0.281477 -0.506634 -0.385454 0.228454 0.181526 -0.337845 -0.529849 -0.530548 0.210437 0.216492 0.233180 0.211210 0.211749 0.245234 0.221778 0.212244 0.212625 0.239669 0.236452 0.267207 0.244229 0.249445 0.251463 0.226621 0.229661 0.255136 0.222504 0.229264 0.00000 -7.91471678e-02 -6.86930374e-01 2.02545810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2012 -1.7460 0.5148 1.8314 -91.2378 -112.4106 -103.5606 3.0336 3.0474 4.8654 11.1652 -10.0076 -1.1576 3.0336 3.0474 4.8654 97.5139 -54.4577 72.0244 49.3458 -32.7425 48.3145 37.6120 4.2680 33.8342 8.0075 -5637.8459 -1014.1978 -1214.7964 35.9275 -174.3119 174.0965 132.3205 -282.6218 84.8166 -1221.4944 -1226.5209 -361.3222 64.8429 -113.7438 75.7744 0 -845.2783245 5.161E-9 4.872E-6 8.3010728,-7.4404186,-0.8606542,2.2554157,2.2656558,3.617319 C01[X(C14H20O4)] -0.0791472 -0.6869304 0.2025458 @ -0.000012640 0.000005807 0.000001365 0.000004904 0.000001626 0.000003484 -0.000001843 -0.000002767 -0.000007743 -0.000003462 -0.000001520 0.000002814 0.000003310 -0.000001347 0.000006880 0.000004814 0.000002885 -0.000006577 0.000007044 -0.000009102 0.000002567 -0.000005367 0.000000123 -0.000002458 0.000006257 0.000002622 -0.000002983 -0.000012342 -0.000010140 0.000007795 0.000007740 0.000012865 0.000003304 0.000008654 0.000003996 0.000004687 -0.000001279 0.000011431 -0.000004936 -0.000008594 0.000005464 -0.000007948 -0.000005394 -0.000013389 0.000004923 0.000005312 0.000001169 -0.000001356 -0.000001753 -0.000005196 0.000009872 0.000001385 -0.000006143 -0.000002979 -0.000000875 0.000000695 -0.000002661 0.000000931 0.000004305 -0.000004646 0.000002120 0.000003347 0.000003614 -0.000004627 -0.000001566 -0.000004274 -0.000000620 -0.000000680 -0.000000481 -0.000004066 0.000001630 -0.000002006 -0.000000339 -0.000001876 -0.000003927 0.000002267 0.000002186 -0.000001750 0.000000196 -0.000001519 -0.000000453 0.000001312 0.000006243 0.000002172 -0.000000290 0.000008961 -0.000000859 0.000005213 0.000002185 0.000003010 0.000002765 -0.000000136 -0.000005610 -0.000001409 -0.000000231 -0.000004045 0.000001434 -0.000003291 0.000002131 0.000002357 -0.000004362 0.000003770 0.000000525 -0.000004829 0.000006660 -0.000001631 -0.000003890 0.000001828 -0.000000691 -0.000000140 -0.000001510 -0.000001319 -0.000005420 -0.000001672 232.1473999999999 AuxInfo=1/0/N:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000241075 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5560.inp" -scrdir="/scratch/" chk=000241075-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 000241075 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000330 0.000053 0.048201 0.016116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.276583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.9029945551 220 512 220 68 68 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 38 38 38 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 0 232.1473999999999 AuxInfo=1/0/N:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.592547 0.000000 6.959665 2.930780 0.000000 2.341974 5.579978 6.894680 0.000000 2.487983 7.602425 7.516111 3.827092 0.000000 1.494878 7.520123 7.880731 2.815391 1.539623 0.000000 3.025717 6.444992 6.367659 3.662759 1.545398 2.552782 0.000000 3.836789 8.918125 8.852387 4.914073 1.548586 2.511445 2.556960 0.000000 2.401369 4.977104 5.789134 2.474858 4.641665 3.804272 4.543798 6.090155 0.000000 3.254818 3.732352 4.260627 3.251511 4.940211 4.543944 4.417787 6.454611 1.528626 0.000000 1.398061 5.593380 6.477161 1.251192 3.483256 2.478840 3.510382 4.804183 1.527906 2.513147 0.000000 4.342795 2.423917 3.763695 3.600095 5.812167 5.462685 5.000865 7.246969 2.554831 1.415617 3.325822 0.000000 3.594309 4.240509 3.727696 4.288248 4.855448 4.815333 4.336576 6.390363 2.560766 1.417755 3.376703 2.440750 0.000000 5.424805 1.415435 2.487868 4.807136 6.514100 6.448019 5.473240 7.916948 3.856648 2.457785 4.565440 1.410041 2.825735 0.000000 5.653028 2.484131 1.414920 5.585324 6.481496 6.667397 5.447990 7.898679 4.374905 2.846315 5.110143 2.453894 2.450673 1.425566 0.000000 4.852437 3.758197 2.427035 5.351521 5.689408 5.919786 4.889400 7.155253 3.859315 2.455905 4.608716 2.819003 1.411533 2.448304 1.411378 0.000000 7.169787 1.482228 3.130172 6.092416 7.728550 7.863049 6.383492 8.893594 5.946527 4.697412 6.263401 3.485426 5.055762 2.436843 3.110689 4.406753 0.000000 8.071687 3.104608 1.482335 7.855546 8.871464 9.106427 7.758834 10.247408 6.571294 5.079984 7.457646 4.407423 4.706254 3.105104 2.440042 3.505821 3.509856 0.000000 2.665601 7.858509 7.411562 4.494492 1.109098 2.152925 2.170766 2.172151 4.747637 4.973471 3.863996 6.014362 4.611612 6.653107 6.413571 5.427943 8.068082 8.766176 0.000000 2.073322 8.506461 8.811141 3.608507 2.195669 1.103847 3.518361 2.739298 4.394570 5.321877 3.195185 6.348367 5.545398 7.393944 7.577352 6.725522 8.920374 10.014536 2.507740 0.000000 2.125427 7.422345 8.146539 2.326943 2.199844 1.105728 2.797971 2.826207 4.025144 4.799190 2.518989 5.482835 5.320926 6.507975 6.930406 6.384256 7.692144 9.338141 3.089600 1.812143 0.000000 4.021245 6.849250 6.402287 4.740203 2.193269 3.513100 1.105399 2.792063 5.477317 5.152128 4.565995 5.676193 4.838353 5.916132 5.687858 5.134151 6.612776 7.855213 2.527622 4.363982 3.815063 0.000000 3.428598 6.360220 6.707484 3.358920 2.196834 2.811508 1.106450 2.834956 4.787879 4.728156 3.596247 5.068063 4.928284 5.576656 5.790684 5.467225 6.186972 8.048867 3.098628 3.827428 2.602835 1.790315 0.000000 2.714265 5.511518 5.385976 3.334005 2.204228 2.829898 1.104366 3.524998 3.731369 3.390345 2.983908 3.998903 3.262578 4.448830 4.391387 3.815075 5.590355 6.746936 2.513849 3.842539 3.157899 1.785151 1.788690 0.000000 4.662323 9.235259 8.894006 5.773908 2.193471 3.481170 2.800914 1.104814 6.821365 6.987974 5.628952 7.743739 6.748456 8.246898 8.081291 7.335132 9.083566 10.337363 2.517354 3.753365 3.840594 2.580947 3.186567 3.807441 0.000000 4.108139 9.772115 9.694694 5.420286 2.212261 2.757214 3.528885 1.106383 6.485508 7.032696 5.221704 7.944889 6.963660 8.712285 8.686421 7.840208 9.847955 11.067352 2.530159 2.521152 3.184747 3.811619 3.853659 4.387124 1.787354 0.000000 4.205143 8.939984 9.175060 4.752153 2.202231 2.791898 2.822947 1.106894 6.340422 6.743843 4.926554 7.372693 6.873548 8.069300 8.215068 7.631698 8.833311 10.548021 3.102093 3.120146 2.655139 3.149567 2.651109 3.849083 1.784974 1.791182 0.000000 3.249323 4.992902 6.267395 2.665166 5.546493 4.550205 5.429624 6.922851 1.102957 2.173013 2.134121 2.705101 3.417747 4.092593 4.870100 4.592825 6.078773 6.863345 5.752335 5.083004 4.574731 6.403138 5.511581 4.658146 7.717707 7.294996 7.055665 0.000000 2.443835 5.821322 6.257711 3.296555 4.779671 3.931363 4.952321 6.227483 1.101867 2.174788 2.153990 3.422849 2.703970 4.604327 4.874371 4.092917 6.839176 7.021894 4.665086 4.294666 4.387125 5.838270 5.376980 4.180053 6.954110 6.472354 6.629301 1.796751 0.000000 4.635226 2.609730 4.638607 3.351599 6.219388 5.677857 5.449074 7.574055 2.778041 2.190890 3.393901 1.095121 3.443122 2.154768 3.434717 3.913704 3.655962 5.130951 6.570135 6.547729 5.503646 6.221207 5.316916 4.562473 8.163820 8.256261 7.559438 2.534020 3.777047 0.000000 3.282133 5.336174 4.601337 4.562065 4.522646 4.502723 4.320808 6.043342 2.763852 2.179180 3.465614 3.434772 1.095754 3.921429 3.440881 2.175643 6.118177 5.596243 4.068457 5.069254 5.203530 4.804486 5.081705 3.363130 6.400319 6.482338 6.667784 3.746840 2.498936 4.353823 0.000000 5.466373 4.634832 2.614002 6.259085 6.030138 6.451656 5.285714 7.435053 4.749880 3.455961 5.445556 3.913490 2.191243 3.430497 2.155434 1.094735 5.135258 3.689530 5.604236 7.194772 7.032821 5.341626 5.997706 4.291761 7.483095 8.092000 8.021223 5.554043 4.812577 5.008002 2.527772 0.000000 7.438775 2.142773 2.444270 6.665490 7.787597 8.110660 6.397129 8.943099 6.365093 4.986937 6.699455 3.968868 5.034320 2.717861 2.847165 4.127967 1.105011 2.965142 8.020306 9.167253 8.055946 6.459551 6.334804 5.598823 9.011256 9.917293 8.975722 6.650829 7.158604 4.389860 6.046698 4.653650 0.000000 6.639142 2.131132 3.789825 5.417939 7.026527 7.170411 5.648100 8.094900 5.687666 4.590715 5.741956 3.455603 5.060422 2.746634 3.522143 4.617526 1.106346 4.447258 7.484499 8.251440 6.902536 5.905705 5.315449 4.972605 8.302018 9.073885 7.943257 5.855871 6.648885 3.512635 6.070666 5.397526 1.809908 0.000000 8.137714 2.067633 3.929440 6.879205 8.741867 8.822528 7.390549 9.868874 6.808477 5.623213 7.148517 4.317821 6.068915 3.330321 4.068167 5.417864 1.100616 3.966161 9.126314 9.879610 8.576380 7.624392 7.110343 6.635609 10.070337 10.831612 9.741532 6.810648 7.729594 4.298714 7.147067 6.131011 1.813448 1.806849 0.000000 8.152182 2.407209 2.143172 7.630504 9.097863 9.198477 7.958740 10.474382 6.476722 5.050171 7.366306 4.121527 4.986580 2.835958 2.717075 3.982326 2.946644 1.104675 9.108063 10.131974 9.313097 8.159310 8.114804 6.950647 10.646077 11.309089 10.676036 6.606168 7.045726 4.641606 5.976179 4.415511 2.702873 3.980370 3.205078 0.000000 8.136449 3.758394 2.131366 8.114762 9.120685 9.283672 8.149694 10.556889 6.524121 5.095292 7.577065 4.622985 4.617951 3.516671 2.756495 3.492602 4.443605 1.106559 8.911695 10.114744 9.604415 8.294667 8.537636 7.093495 10.683247 11.299661 10.938111 6.806265 6.824051 5.397297 5.398412 3.569633 3.999066 5.343061 4.918728 1.809118 0.000000 8.976881 3.907802 2.067464 8.782165 9.577433 9.935989 8.396059 10.892035 7.601804 6.091781 8.415669 5.417674 5.630791 4.063631 3.331754 4.335572 3.971314 1.100643 9.458524 10.863969 10.170634 8.368906 8.684961 7.437941 10.888756 11.749064 11.193959 7.929515 8.050389 6.125240 6.473618 4.329752 3.226891 4.930730 4.286664 1.813682 1.807020 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:7,8,18,17,13,16,12,9,6,5,10,15,14,11,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.1/rA:38OOOO1CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s9;s1s4s9;s10;s10;s2s12;s3s14;s13s15;s2;s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7070929 0.1907887 0.1818900 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= 11026 NPrTT= 55716 LenC2= 9680 LenP2D= 30839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.35D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.926413943595 -844.914931134545 0.011482809050 -845.118231639185 -0.203300504640 -844.533373355438 0.584858283748 -845.227515913704 -0.694142558267 -845.273500656793 -0.045984743088 -845.277849907796 -0.004349251004 -845.277977443053 -0.000127535257 -845.277994823723 -0.000017380670 -845.277999042808 -0.000004219085 -845.278415922711 -0.000416879903 -845.278416798358 -0.000000875647 -845.278416362992 0.000000435366 -845.278416968697 -0.000000605705 -845.278416992714 -0.000000024017 -845.278416994843 -0.000000002129 -845.278416995101 -0.000000000257 -845.278416995094 0.000000000006 -845.278416995 18 8.411598274835e+02 -4.629458138541e+03 1.615116899507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908189. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.64D+02 6.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.04D+01 2.21D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.95D-01 4.31D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.32D-04 1.35D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.77D-09 8.37D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.74D-13 4.64D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.09D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.735 -14.971 142.779 14.068 10.358 147.105 305.484 -37.140 253.746 42.955 45.662 289.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2682.900S 2018-01-21T18:09:47.000+01:00 -18.80245 -18.78106 -18.78002 -18.75809 -10.02748 -9.96058 -9.96022 -9.94752 -9.93973 -9.93898 -9.92326 -9.91702 -9.90952 -9.90846 -9.90764 -9.90604 -9.88906 -9.87824 -1.00232 -0.96287 -0.94287 -0.92749 -0.78220 -0.73596 -0.71519 -0.68349 -0.66323 -0.63428 -0.62264 -0.61507 -0.60431 -0.55428 -0.53195 -0.51499 -0.49789 -0.47097 -0.44874 -0.44628 -0.43898 -0.42585 -0.41436 -0.40893 -0.40584 -0.39894 -0.39181 -0.38669 -0.38153 -0.37876 -0.37522 -0.35967 -0.35142 -0.34074 -0.33874 -0.33080 -0.32183 -0.31920 -0.30643 -0.30337 -0.29735 -0.29504 -0.28447 -0.28105 -0.25157 -0.24940 -0.23038 -0.22619 -0.20872 -0.19816 -0.05243 -0.03860 -0.02800 0.03287 0.05038 0.05734 0.08165 0.08780 0.10181 0.10798 0.11408 0.11671 0.11771 0.12447 0.13139 0.13938 0.14322 0.14529 0.14603 0.15553 0.15885 0.16246 0.16692 0.16751 0.17343 0.17450 0.17766 0.18030 0.18366 0.19194 0.19401 0.19724 0.21128 0.21280 0.22119 0.22335 0.23019 0.23569 0.25512 0.25687 0.26104 0.26835 0.27722 0.28756 0.29432 0.30303 0.30743 0.30885 0.31644 0.32891 0.33242 0.33817 0.34221 0.35401 0.35543 0.36336 0.36815 0.37526 0.37814 0.39103 0.39940 0.40483 0.41121 0.42606 0.43903 0.44308 0.44847 0.45638 0.46083 0.47119 0.48436 0.48947 0.49996 0.50451 0.51866 0.54699 0.55671 0.57292 0.59461 0.60076 0.62163 0.63080 0.64848 0.68104 0.71093 0.75088 0.76297 0.77974 0.79491 0.81224 0.82392 0.84304 0.85416 0.86684 0.87040 0.88653 0.90490 0.91560 0.92790 0.93513 0.95025 0.96282 0.97707 0.98649 0.99294 1.00958 1.02159 1.04654 1.05768 1.06126 1.06503 1.07252 1.10092 1.10955 1.12332 1.13079 1.13774 1.14008 1.15417 1.15787 1.17718 1.18565 1.19677 1.20158 1.23339 1.25947 1.31587 1.36349 1.39636 1.45253 1.68712 1.72299 1.73735 1.75740 22.27856 22.43817 22.47834 22.51381 22.53365 22.54740 22.58605 22.59636 22.63184 22.63824 22.65574 22.66014 22.69992 22.78376 41.51726 41.53837 41.55162 41.56612 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 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 -0.264383 -0.307062 -0.300531 -0.240934 -0.043974 -0.296355 -0.696400 -0.697675 -0.659385 0.479005 0.281407 -0.506775 -0.385335 0.228484 0.181369 -0.337787 -0.529880 -0.530603 0.210481 0.216536 0.233191 0.211220 0.211747 0.245238 0.221780 0.212250 0.212645 0.239649 0.236411 0.267229 0.244191 0.249479 0.251482 0.226624 0.229680 0.255164 0.222527 0.229290 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 -0.264383 -0.307062 -0.300531 -0.240934 0.166507 0.153372 -0.028195 -0.051000 -0.183326 0.479005 0.281407 -0.239547 -0.141144 0.228484 0.181369 -0.088308 0.177905 0.176378 0.00000 -1.94063388e-02 -5.44079274e-01 -4.72104559e-01 2.07735357e+02 -1.49713619e+01 1.42778782e+02 1.40680879e+01 1.03582468e+01 1.47104745e+02 -8.4624 -0.0008 -0.0005 -0.0004 5.5751 8.8252 15.4384 23.4283 30.5063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7887 14.7454 30.3549 52.9331 61.7212 74.2271 94.4971 106.4687 121.4349 152.4857 157.9475 166.7353 198.4543 218.1227 230.4169 243.6761 254.1830 277.3190 297.7421 322.1756 344.7859 371.5008 389.8076 409.2992 429.7089 473.6571 486.6418 497.6669 570.6901 599.7294 615.9323 691.4198 709.1954 741.7225 763.7476 802.6746 815.3243 844.0897 881.0514 895.1140 908.9624 923.7500 942.4148 945.0451 948.9993 955.4215 962.1612 968.7380 987.8614 1084.0380 1102.6190 1114.0063 1115.5354 1133.3681 1138.7701 1153.8571 1157.0688 1167.4696 1186.0797 1193.9989 1221.7244 1245.6122 1251.1370 1263.3281 1285.6328 1293.2761 1344.6052 1357.8437 1368.8516 1381.5145 1399.9261 1402.3928 1424.3363 1444.0848 1457.0894 1457.5595 1458.1666 1459.5104 1469.1756 1471.8181 1477.3719 1483.5123 1485.5689 1487.8246 1493.3648 1575.8664 1612.1574 1643.0581 2972.3953 2972.4984 2974.1316 2978.7710 2985.1709 3011.4743 3033.8890 3064.5677 3069.2616 3070.8245 3072.4600 3078.5362 3082.7645 3088.3841 3103.0605 3121.0459 3121.4176 3135.7334 3154.1291 3164.1270 3.3931 4.2333 3.6946 6.8960 3.1008 3.4303 4.1432 2.8877 3.2356 1.2139 1.1455 2.5387 1.1291 2.7125 3.5653 1.4381 3.0387 4.6968 3.3375 2.4836 4.5048 3.7167 2.8735 1.8993 4.2504 3.9926 3.4002 4.6039 4.8338 4.8299 4.8376 5.5404 5.8749 3.6390 4.1062 3.2203 2.6678 1.7585 4.8977 1.7692 1.5846 1.1901 2.0375 4.1993 1.8552 1.4900 2.3570 2.1922 3.7070 2.2962 2.3144 1.2400 1.2435 2.2672 1.4924 1.3302 1.4823 1.8507 1.8104 1.8454 1.7176 2.5467 1.2238 1.7620 1.6178 1.3550 1.4213 1.3870 7.0107 1.2082 1.2139 2.1827 1.1779 1.3998 1.0546 1.1047 1.0895 1.0658 1.0544 1.0535 1.0706 1.0586 2.5797 1.0621 1.0505 7.4902 6.6682 9.3049 1.0319 1.0343 1.0310 1.0365 1.0833 1.0569 1.0585 1.0999 1.1038 1.1038 1.1004 1.0994 1.0994 1.1072 1.1046 1.1028 1.1029 1.0887 1.0922 1.0962 0.0002 0.0005 0.0020 0.0114 0.0070 0.0111 0.0218 0.0193 0.0281 0.0166 0.0168 0.0416 0.0262 0.0760 0.1115 0.0503 0.1157 0.2128 0.1743 0.1519 0.3155 0.3022 0.2573 0.1875 0.4624 0.5278 0.4744 0.6718 0.9276 1.0235 1.0813 1.5605 1.7409 1.1795 1.4112 1.2224 1.0449 0.7382 2.2400 0.8352 0.7714 0.5983 1.0662 2.2097 0.9844 0.8013 1.2856 1.2121 2.1314 1.5898 1.6579 0.9067 0.9117 1.7159 1.1403 1.0435 1.1692 1.4862 1.5006 1.5500 1.5105 2.3281 1.1287 1.6569 1.5754 1.3353 1.5140 1.5067 7.7397 1.3586 1.4016 2.5293 1.4079 1.7199 1.3193 1.3828 1.3649 1.3377 1.3410 1.3445 1.3768 1.3726 3.3543 1.3852 1.3803 10.9593 10.2111 14.8002 5.3716 5.3847 5.3730 5.4188 5.6879 5.6473 5.7405 6.0864 6.1266 6.1329 6.1204 6.1387 6.1557 6.2221 6.2665 6.3289 6.3314 6.3073 6.4021 6.4661 0.4453 0.2033 0.3108 2.0042 1.4141 0.7289 2.4420 8.0234 0.6279 0.9393 0.0884 5.2383 0.4591 4.8410 7.4678 1.6282 0.4851 9.1089 8.6281 0.9951 0.3457 0.2145 0.9943 1.5121 7.2530 7.2261 8.9283 13.2592 5.6022 6.8012 10.5403 6.0178 7.7874 9.8777 13.3343 17.4051 7.4625 26.0259 23.8293 10.6092 10.6653 6.2756 7.6258 72.4720 4.1418 11.4396 40.4770 33.9946 57.2833 145.1563 139.0692 12.5653 1.8343 2.0853 5.0378 0.6309 5.4447 0.2124 2.7259 64.6670 135.5478 111.0242 20.8104 36.4454 25.3511 1.5969 3.0181 7.0605 12.3484 16.2493 9.4151 18.3838 1.3073 15.8114 14.4103 28.4102 6.6006 3.1492 12.6810 9.2888 7.9344 9.4270 116.0288 35.3436 17.5243 11.5569 2.4017 162.8870 117.3890 11.8533 50.0763 17.4184 14.9884 45.3946 15.3356 27.8125 31.1730 21.2627 11.9640 53.8692 32.4946 31.5126 5.0993 23.9905 24.5899 7.9267 2.8713 6.0250 8 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