Gaussian 09 GINC-KIMIK2065 CBGUSER 000291138 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.12176099999988 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17146.inp" -scrdir="/scratch/" chk=000291138.chk nprocshared=4 mem=3GB #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 000291138 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 31 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 30.9737634 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 9 10 13 7 9 19 20 8 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 1.7089 1.6598 1.7204 1.4437 1.4629 1.3882 1.5346 1.531 1.1067 1.1102 1.5327 1.5284 1.1089 1.1078 1.5266 1.108 1.1083 1.5267 1.1084 1.1081 1.1038 1.1113 1.1059 1.1051 1.0964 1.096 1.0963 1.0961 1.0958 1.0964 1.4031 1.403 1.3961 1.0872 1.3958 1.0908 1.3998 1.0896 1.3999 1.0895 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 7 7 7 9 9 19 8 8 8 10 10 21 5 5 5 11 11 23 6 6 6 12 12 25 2 2 2 5 5 27 3 3 3 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 9 10 13 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 101.8068 95.5207 97.5337 115.9295 118.3492 114.3445 110.8727 109.571 110.1036 111.3186 109.4397 105.3962 111.1325 110.7339 110.7923 109.3469 109.6219 105.0313 111.5367 109.9546 109.9467 109.6463 109.5891 106.0162 111.4919 109.9205 109.9745 109.661 109.6956 105.9458 111.4725 111.4704 100.7687 112.6487 111.4343 108.4058 102.5672 108.4023 110.1611 112.5271 112.4561 110.3898 111.6423 111.1917 111.709 107.3988 107.2706 107.3899 111.6456 111.1807 111.5918 107.4611 107.3116 107.4204 117.4955 120.1172 122.1434 118.3484 120.079 121.5656 118.3305 120.035 121.6316 120.4627 119.6344 119.9029 120.4953 119.6277 119.8765 120.2186 119.8807 119.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 9 9 9 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 15 15 4 4 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 3 3 4 4 9 9 9 10 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 10 10 13 13 5 27 28 6 29 30 14 15 11 23 24 11 23 24 11 23 24 2 27 28 2 27 28 2 27 28 12 25 26 12 25 26 12 25 26 3 29 30 3 29 30 3 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 111.8997 -149.1968 46.3407 -50.9432 77.8851 -179.3978 77.7973 -49.0274 -163.8732 -171.09 69.7109 -51.173 104.3208 -81.2304 178.7545 56.8961 -59.4651 55.4897 -66.3686 177.2701 -59.9891 178.1526 61.7914 159.8615 -73.9591 48.1381 -77.8864 48.2931 170.3903 38.2148 164.3942 -73.5085 -179.8889 58.2877 -57.9844 58.3699 -63.4534 -179.7256 -57.7571 -179.5804 64.1474 -177.537 -61.2661 64.1536 -54.9906 61.2803 -173.3 59.6541 175.925 -58.6552 59.5224 179.4475 -60.5937 -178.4413 -58.5163 61.4425 -62.4646 57.4605 177.4193 60.1006 -179.9004 -59.9895 -177.926 -57.927 61.9839 -61.965 58.034 177.9449 174.3657 -4.686 0.0371 -179.0146 -174.3137 5.0753 -0.1301 179.2589 0.2191 -179.7351 179.256 -0.6982 -0.0321 179.7162 -179.4108 0.3375 -0.3812 179.9084 179.5729 -0.1375 0.2852 179.9955 -179.4625 0.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 10777 LenP2D= 32857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.11D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00005285 0.00000000 0.00000000 0.00000000 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 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 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 3.38669 3.26317 3.38527 2.81060 2.82551 2.67565 2.92368 2.90188 2.09528 2.09267 2.92526 2.89052 2.09192 2.09228 2.91780 2.09631 2.09600 2.91803 2.09532 2.09595 2.09882 2.08780 2.08803 2.09168 2.09022 2.08866 2.09004 2.09047 2.08890 2.09031 2.67335 2.67609 2.66969 2.06849 2.67026 2.06733 2.67452 2.07090 2.67375 2.07131 2.07004 1.78506 1.65804 1.67165 2.03596 2.13409 2.15364 1.95823 1.91465 1.91546 1.91024 1.89949 1.86328 1.95315 1.91702 1.91866 1.90121 1.90565 1.86600 1.96301 1.91178 1.90937 1.90957 1.91040 1.85666 1.96062 1.91020 1.91140 1.91127 1.91083 1.85661 1.94740 1.93087 1.82968 1.93052 1.93707 1.88507 1.86646 1.88709 1.89998 1.95300 1.95263 1.90265 1.93727 1.94341 1.93747 1.88209 1.87877 1.88220 1.93694 1.94419 1.93658 1.88251 1.87869 1.88232 2.05309 2.11756 2.11047 2.08327 2.07854 2.12136 2.07785 2.07820 2.12710 2.10094 2.08603 2.09622 2.10572 2.08375 2.09366 2.08806 2.09695 2.09816 1.78273 -2.80689 0.82547 -0.85722 1.28978 3.08586 1.60264 -0.55457 -2.58253 -2.95736 1.21993 -0.84476 2.06458 -1.14541 3.13733 1.00983 -1.01900 1.01017 -1.11733 3.13704 -1.03180 3.12388 1.09506 3.06520 -1.06057 1.03150 -1.08832 1.06909 -3.12202 0.94199 3.09940 -1.09171 -3.13952 1.01673 -1.01229 1.02974 -1.09720 -3.12621 -1.01883 3.13741 1.10840 -3.12199 -1.05863 1.08235 -0.99895 1.06441 -3.07779 1.03303 3.09639 -1.04581 1.03825 3.13527 -1.05062 -3.11618 -1.01916 1.07814 -1.08802 1.00899 3.10629 1.04488 -3.14045 -1.04309 -3.11197 -1.01412 1.08325 -1.08267 1.01518 3.11255 3.07695 -0.05875 0.00347 -3.13224 -3.08227 0.05121 -0.01131 3.12216 0.00604 -3.13791 -3.14158 -0.00235 0.00978 3.14018 -3.12345 0.00695 -0.00753 3.13934 3.13643 0.00012 -0.00048 3.13583 -3.13082 0.00550 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 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 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 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 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 3.38669 3.26317 3.38528 2.81061 2.82551 2.67566 2.92368 2.90188 2.09528 2.09267 2.92526 2.89051 2.09192 2.09228 2.91781 2.09631 2.09599 2.91803 2.09532 2.09595 2.09883 2.08779 2.08803 2.09168 2.09022 2.08866 2.09004 2.09047 2.08890 2.09031 2.67335 2.67608 2.66969 2.06849 2.67027 2.06734 2.67453 2.07090 2.67375 2.07131 2.07004 1.78505 1.65804 1.67164 2.03596 2.13409 2.15364 1.95823 1.91464 1.91546 1.91024 1.89951 1.86327 1.95315 1.91702 1.91866 1.90121 1.90565 1.86600 1.96301 1.91177 1.90937 1.90958 1.91041 1.85666 1.96062 1.91020 1.91140 1.91127 1.91083 1.85661 1.94740 1.93088 1.82967 1.93052 1.93707 1.88506 1.86646 1.88711 1.89998 1.95300 1.95263 1.90265 1.93727 1.94341 1.93747 1.88209 1.87877 1.88220 1.93694 1.94419 1.93658 1.88251 1.87870 1.88232 2.05310 2.11755 2.11047 2.08327 2.07854 2.12136 2.07785 2.07820 2.12710 2.10093 2.08603 2.09622 2.10572 2.08375 2.09366 2.08806 2.09695 2.09816 1.78271 -2.80692 0.82543 -0.85724 1.28980 3.08587 1.60265 -0.55457 -2.58251 -2.95737 1.21992 -0.84478 2.06457 -1.14546 3.13732 1.00982 -1.01900 1.01018 -1.11733 3.13704 -1.03179 3.12389 1.09507 3.06521 -1.06055 1.03151 -1.08833 1.06910 -3.12202 0.94199 3.09941 -1.09171 -3.13952 1.01672 -1.01229 1.02974 -1.09720 -3.12622 -1.01884 3.13741 1.10839 -3.12200 -1.05863 1.08235 -0.99895 1.06442 -3.07778 1.03302 3.09639 -1.04581 1.03825 3.13526 -1.05063 -3.11619 -1.01917 1.07813 -1.08803 1.00899 3.10629 1.04488 -3.14045 -1.04309 -3.11197 -1.01412 1.08324 -1.08267 1.01519 3.11255 3.07692 -0.05878 0.00348 -3.13222 -3.08223 0.05124 -0.01133 3.12214 0.00605 -3.13791 -3.14159 -0.00236 0.00979 3.14018 -3.12344 0.00695 -0.00754 3.13934 3.13642 0.00013 -0.00048 3.13582 -3.13080 0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000201 0.000053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770031e-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 1 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 9 10 13 7 9 19 20 8 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 1.7922 1.7268 1.7914 1.4873 1.4952 1.4159 1.5471 1.5356 1.1088 1.1074 1.548 1.5296 1.107 1.1072 1.544 1.1093 1.1092 1.5442 1.1088 1.1091 1.1106 1.1048 1.1049 1.1069 1.1061 1.1053 1.106 1.1062 1.1054 1.1061 1.4147 1.4161 1.4127 1.0946 1.413 1.094 1.4153 1.0959 1.4149 1.0961 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 7 7 7 9 9 19 8 8 8 10 10 21 5 5 5 11 11 23 6 6 6 12 12 25 2 2 2 5 5 27 3 3 3 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 9 10 13 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 102.2762 94.9989 95.7784 116.6522 122.2742 123.3945 112.1984 109.7012 109.7477 109.4489 108.833 106.758 111.9071 109.8371 109.931 108.9312 109.1855 106.9142 112.4724 109.5368 109.399 109.4102 109.4581 106.379 112.3353 109.4464 109.5152 109.5076 109.4826 106.376 111.5776 110.631 104.8329 110.6108 110.9858 108.0065 106.9405 108.1226 108.861 111.8988 111.8775 109.0137 110.9972 111.3495 111.0089 107.8357 107.6456 107.8423 110.9783 111.3941 110.9577 107.8601 107.6413 107.8488 117.6336 121.3273 120.9208 119.3627 119.0916 121.5448 119.0521 119.0722 121.874 120.3747 119.5205 120.1046 120.6487 119.3903 119.9578 119.6369 120.1465 120.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 9 9 9 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 15 15 4 4 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 3 3 4 4 9 9 9 10 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 9 10 10 13 13 5 27 28 6 29 30 14 15 11 23 24 11 23 24 11 23 24 2 27 28 2 27 28 2 27 28 12 25 26 12 25 26 12 25 26 3 29 30 3 29 30 3 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 102.1426 -160.823 47.2957 -49.1148 73.8991 176.8066 91.8244 -31.7748 -147.968 -169.4443 69.8967 -48.4012 118.2916 -65.6273 179.7555 57.8588 -58.3842 57.8786 -64.0181 179.7389 -59.1181 178.9852 62.7422 175.6232 -60.7662 59.1008 -62.3561 61.2545 -178.8785 53.9721 177.5826 -62.5504 -179.8811 58.2542 -57.9998 58.9999 -62.8648 -179.1188 -58.3749 179.7604 63.5064 -178.8769 -60.655 62.0142 -57.2354 60.9865 -176.3443 59.1884 177.4102 -59.9205 59.4875 179.6378 -60.1959 -178.5439 -58.3937 61.7726 -62.3392 57.8111 177.9774 59.8673 -179.9344 -59.7645 -178.3029 -58.1046 62.0654 -62.0325 58.1658 178.3357 176.2965 -3.3663 0.1986 -179.4642 -176.6009 2.9338 -0.6482 178.8866 0.3463 -179.7889 -179.9995 -0.1346 0.5606 179.9191 -178.9605 0.398 -0.4316 179.8707 179.7044 0.0067 -0.0277 179.6698 -179.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17428 0.81429 0.72350 0.60770 0.87176 0.87585 0.91506 0.06901 0.12072 0.18801 1.17428 0.81432 0.72443 0.59757 0.86243 0.91424 0.88702 0.05207 0.18113 0.14357 1.17442 0.81419 0.74601 0.60735 0.90247 0.71285 0.97034 0.09221 0.07304 0.24184 1.17441 0.81415 0.74627 0.62610 0.84124 0.95566 0.78875 0.07277 0.18820 0.08395 1.17422 0.81435 0.72655 0.67419 0.87124 0.92497 0.92337 0.12898 0.22909 0.22916 1.17423 0.81435 0.72697 0.67241 0.87851 0.92248 0.91790 0.13998 0.23126 0.21995 1.17442 0.81401 0.77252 0.31438 0.75826 0.87492 0.91440 -0.02296 0.12336 0.00832 1.17436 0.81407 0.75434 0.52596 0.91412 0.82926 0.89007 0.08186 0.18597 0.20236 1.17435 0.81406 0.75533 0.51734 0.91992 0.84301 0.87284 0.06030 0.21171 0.15343 1.17440 0.81415 0.75750 0.50290 0.90781 0.83085 0.88040 0.03330 0.20230 0.08770 1.17439 0.81414 0.75643 0.50584 0.90789 0.82356 0.88938 0.01993 0.15139 0.16281 1.17438 0.81418 0.75470 0.51663 0.92568 0.82657 0.87231 0.16085 0.14716 0.05991 0.51274 0.27839 0.51006 0.26643 0.51088 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AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.792160 0.000000 1.726794 2.740377 0.000000 1.791410 2.642061 2.610337 0.000000 3.592609 2.500008 4.889432 4.627752 0.000000 4.082820 4.488944 2.430648 4.472102 6.764489 0.000000 4.951676 3.876757 6.090327 6.143378 1.547144 7.814644 0.000000 5.356010 5.474380 3.831713 5.429220 7.807493 1.547978 8.848322 0.000000 2.795576 1.487305 3.680564 4.034022 1.535609 5.321401 2.558706 6.347025 0.000000 2.823957 3.179332 1.495193 3.024098 5.601570 1.529595 6.817874 2.550049 4.266899 0.000000 6.019571 5.068748 7.355382 7.038587 2.569809 9.230604 1.544036 10.280788 3.936905 8.144803 0.000000 6.638488 6.832398 4.998552 6.857065 9.059240 2.568543 9.980960 1.544152 7.554869 3.927804 11.460994 0.000000 2.829493 3.293957 3.992150 1.415895 4.730318 5.845756 6.267549 6.694756 4.563674 4.365384 6.890883 8.164712 0.000000 3.864739 4.649228 4.912682 2.421599 5.923753 6.725728 7.425632 7.567197 5.873050 5.343976 7.899149 8.983046 1.414676 0.000000 3.472049 3.199180 4.777339 2.468836 4.168822 6.550409 5.655882 7.288074 4.272306 5.021243 6.145042 8.805936 1.416123 2.462838 0.000000 5.092746 5.636324 6.268757 3.716481 6.538931 8.073671 7.977971 8.841628 6.751536 6.656762 8.214530 10.287747 2.440714 1.412741 2.835123 0.000000 4.799617 4.520250 6.162291 3.745437 5.009445 7.930050 6.368810 8.608000 5.422176 6.402847 6.549799 10.136922 2.438345 2.829355 1.413042 2.446516 0.000000 5.480679 5.588992 6.803673 4.236050 6.148034 8.609079 7.509734 9.312225 6.564669 7.114893 7.599219 10.817185 2.822092 2.453764 2.457025 1.415297 1.414888 0.000000 3.303468 2.770432 4.808233 4.347766 1.108774 6.943483 2.186236 8.113663 2.172859 5.741595 2.801294 9.372269 4.356676 5.383024 3.979591 5.980731 4.757884 5.711932 0.000000 3.997191 2.694449 5.347747 4.626390 1.107395 7.140812 2.185808 8.041887 2.163866 5.861339 2.811247 9.383104 4.476300 5.685631 3.617721 6.131008 4.292040 5.538450 1.778694 0.000000 4.337042 5.122966 2.631357 4.675785 7.367638 1.106999 8.448175 2.187396 5.993002 2.159585 9.820032 2.809754 6.070020 6.758041 6.968175 8.146934 8.321526 8.846692 7.398412 7.801447 0.000000 4.243886 4.501746 2.651760 5.020548 6.529516 1.107186 7.401223 2.188742 5.033951 2.163011 8.873950 2.806354 6.396863 7.371533 6.999347 8.717359 8.407118 9.179966 6.773668 7.028812 1.778901 0.000000 5.000532 4.190509 5.991528 6.427424 2.184521 7.696897 1.109319 8.828047 2.788251 6.852613 2.180157 9.846648 6.724475 7.844153 6.315599 8.513552 7.132993 8.197182 2.545437 3.100449 8.258567 7.170193 0.000000 5.486463 4.145880 6.439934 6.619369 2.182615 7.887124 1.109153 8.774847 2.790178 6.962439 2.180652 9.871217 6.798974 8.049414 6.088909 8.611698 6.822643 8.067736 3.099891 2.534717 8.632015 7.425415 1.776158 0.000000 5.555234 5.777196 4.135974 5.270803 8.220057 2.183696 9.384468 1.108798 6.839565 2.781186 10.752058 2.181130 6.446729 7.185376 7.107355 8.415148 8.352382 8.944496 8.463691 8.351246 2.537953 3.101301 9.447461 9.357790 0.000000 5.480497 5.230844 4.148066 5.573619 7.476078 2.184832 8.453479 1.109129 6.015531 2.780383 9.894191 2.181053 6.749146 7.758949 7.131120 8.961694 8.430383 9.266940 7.921496 7.631011 3.101171 2.544935 8.513021 8.257104 1.775685 0.000000 2.830431 2.147018 3.466340 4.408481 2.189152 5.111740 2.825566 6.289208 1.110649 4.282211 4.257327 7.350094 5.133007 6.351165 5.084413 7.338678 6.277258 7.310882 2.529604 3.094081 5.682480 4.658889 2.598058 3.161230 6.892145 6.076271 0.000000 3.637629 2.067368 4.203969 4.704234 2.189500 5.393760 2.815624 6.210683 1.104814 4.460645 4.254971 7.376850 5.253135 6.628280 4.820352 7.478137 5.943184 7.189334 3.099325 2.530664 6.216724 5.037571 3.136727 2.591550 6.769214 5.703851 1.792425 0.000000 3.131012 3.637853 2.117606 2.672921 6.123164 2.195737 7.463770 2.831471 4.935885 1.104936 8.691337 4.267141 3.923478 4.737599 4.711184 6.031703 6.012704 6.581941 6.178679 6.240672 2.529836 3.098712 7.596941 7.654449 2.608215 3.157018 5.092411 5.187168 0.000000 2.983152 2.667111 2.128564 3.234980 5.057373 2.196945 6.225905 2.842815 3.683073 1.106868 7.579853 4.273606 4.409746 5.579667 4.750916 6.784214 6.126167 7.022603 5.390801 5.219307 3.097369 2.527645 6.367659 6.233488 3.176691 2.619257 3.886576 3.661745 1.800818 0.000000 6.310034 5.210854 7.710310 7.080546 2.832122 9.554907 2.198050 10.506609 4.260508 8.371381 1.106097 11.764467 6.759096 7.758975 5.824514 7.926110 6.051856 7.145001 3.155838 2.621652 10.193945 9.290463 3.106903 2.548096 10.900570 10.058354 4.820140 4.478868 8.821241 7.735044 0.000000 6.975766 6.006191 8.220826 8.083958 3.533757 10.004831 2.201875 11.044535 4.754312 9.007930 1.105272 12.154629 7.985024 8.997695 7.239289 9.310876 7.629512 8.679573 3.820000 3.824276 10.611546 9.558485 2.526865 2.523842 11.583031 10.626042 4.950222 4.941588 9.621895 8.419136 1.787170 0.000000 5.895156 5.250906 7.341616 6.906824 2.837827 9.400197 2.198125 10.553732 4.261805 8.283289 1.106002 11.745470 6.691305 7.552796 6.070055 7.827559 6.409943 7.300524 2.616636 3.179921 9.880853 9.088277 2.543873 3.107114 10.981230 10.272677 4.470533 4.817865 8.775513 7.847309 1.785596 1.787168 0.000000 6.782518 6.879399 5.153269 7.265870 8.924688 2.832905 9.698961 2.198014 7.393825 4.251320 11.214894 1.106230 8.606024 9.514603 9.180818 10.837700 10.549580 11.313028 9.289797 9.335299 3.172665 2.618521 9.480329 9.540722 3.107346 2.546341 7.083686 7.154252 4.826888 4.484628 11.588262 11.828088 11.539259 0.000000 7.532115 7.599382 5.948216 7.604347 9.846528 3.533611 10.768489 2.202635 8.348167 4.746222 12.246990 1.105398 8.846201 9.656950 9.422922 10.910419 10.708466 11.397386 10.220112 10.089948 3.825110 3.823719 10.694950 10.585177 2.527130 2.527293 8.229000 8.078339 4.959243 4.969519 12.490085 12.937271 12.585448 1.787656 0.000000 6.843166 7.305612 5.143229 7.034763 9.559836 2.831743 10.524599 2.197689 8.082007 4.251642 11.982562 1.106146 8.369458 9.050115 9.162139 10.387580 10.486887 11.048824 9.758627 9.935849 2.621036 3.164488 10.332020 10.512874 2.546415 3.107155 7.798453 8.033965 4.485020 4.833175 12.330289 12.699353 12.177631 1.785769 1.787459 0.000000 3.988814 5.113210 4.777442 2.621366 6.561168 6.508110 8.051968 7.393378 6.363981 5.268671 8.605060 8.718219 2.169156 1.094598 3.444995 2.193630 3.923717 3.454685 5.963507 6.467038 6.365255 7.206034 8.347382 8.709922 6.969019 7.738955 6.686577 7.159634 4.603989 5.714446 8.570719 9.687110 8.207822 9.289771 9.423085 8.654967 0.000000 3.295462 2.477853 4.529478 2.696355 3.456589 6.182712 4.918073 6.877879 3.459636 4.674073 5.550594 8.390132 2.169740 3.444003 1.093985 3.928738 2.196831 3.458468 3.537399 2.832874 6.749533 6.518992 5.629715 5.212822 6.821190 6.586564 4.390316 3.857210 4.551601 4.191363 5.226986 6.612780 5.651773 8.675559 8.991615 8.855893 4.331234 0.000000 5.966671 6.662926 7.067295 4.591926 7.543191 8.834551 8.957139 9.596824 7.775778 7.480781 9.128388 11.000008 3.432828 2.173124 3.930986 1.095875 3.441398 2.181719 6.914483 7.168796 8.804033 9.523108 9.456462 9.635219 9.104647 9.794935 8.306411 8.536266 6.791680 7.704704 8.851875 10.213515 8.664801 11.597747 11.616506 11.017467 2.525459 5.024532 0.000000 5.520784 4.926645 6.901050 4.635025 5.054295 8.601375 6.264894 9.211867 5.633439 7.076997 6.300569 10.748679 3.430959 3.925432 2.172164 3.440659 1.096092 2.179953 4.951281 4.165629 9.090948 9.015331 7.148023 6.618573 9.001094 8.917268 6.584601 6.023570 6.762141 6.653908 5.642329 7.331732 6.266261 11.116382 11.277503 11.184021 5.019757 2.528781 4.348840 0.000000 6.548473 6.591013 7.897047 5.331260 6.933852 9.690697 8.205710 10.356984 7.485369 8.195324 8.125760 11.867650 3.917511 3.445745 3.448555 2.181791 2.182166 1.095419 6.497515 6.252668 9.931308 10.265911 8.945356 8.758042 9.960530 10.286620 8.262089 8.082626 7.645343 8.074671 7.578163 9.171926 7.804070 12.377455 12.418995 12.106152 4.362740 4.366529 2.515100 2.513522 0.000000 0.3299491 0.1982939 0.1338617 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= 221 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 10581 LenP2D= 31897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1112.60954095142 -1112.69018397866 -0.080643027234 -1113.06263465223 -0.372450673579 -1113.08788448539 -0.025249833158 -1113.09863645446 -0.010751969063 -1113.10077198938 -0.002135534927 -1113.10090607775 -0.000134088364 -1113.10091163797 -0.000005560226 -1113.10077368339 0.000137954582 -1113.10077398778 -0.000000304391 -1113.10077422955 -0.000000241770 -1113.10077440271 -0.000000173156 -1113.10077441461 -0.000000011899 -1113.10077441586 -0.000000001257 -1113.10077441593 -0.000000000070 -1113.10077441595 -0.000000000019 -1113.10077442 16 1.109080317284e+03 -5.565818930339e+03 1.866423431280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52545498e-01 -6.90354747e-01 -3.22260865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 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 -0.023370553 -0.015279657 0.046704497 0.006416659 0.005828671 -0.018591615 0.014498595 0.000573192 0.007941110 0.012110357 0.014781769 -0.005746638 -0.000740809 -0.001742816 -0.001670399 0.000447530 0.002294580 -0.004210364 0.000997715 -0.002283468 -0.000128797 0.000566340 0.001033944 -0.002041021 -0.002672257 -0.012765344 -0.017234915 0.019583238 0.003091416 0.003226613 -0.004215456 -0.004149326 -0.000296034 0.005278636 0.001252962 -0.002612223 -0.005094837 0.012430207 -0.004369171 0.000928050 0.000188510 0.000582573 0.004079252 -0.002904505 -0.004126398 -0.007313661 0.006535022 0.007159475 -0.006791373 -0.004035760 -0.007554455 -0.009923485 0.002312072 -0.002742731 0.001866041 0.000048794 0.002004205 0.002620332 -0.002783366 -0.000603549 -0.001234999 0.001912198 -0.002421709 -0.001088478 -0.000753297 -0.002682544 0.000491893 -0.000449273 0.000776793 0.000585462 0.000882837 -0.000503788 -0.000412532 0.000513629 0.000520996 -0.000355798 -0.000912487 -0.000339115 0.000117133 -0.002408559 0.003148428 -0.004787004 -0.006618681 0.005230967 0.001576259 -0.000989438 -0.002139001 -0.000025665 0.000807248 -0.000728535 -0.002161569 0.004664312 -0.003931434 -0.002756898 -0.005802480 -0.001296621 -0.000681327 0.001403341 0.006225451 0.000470147 -0.006516868 0.001342539 0.004907911 0.001755623 -0.004401933 0.000253430 0.003806607 0.005235911 0.003262392 0.001336575 0.003278675 0.002196941 0.000185033 -0.000375813 -0.002454401 0.002753732 0.002416670 -0.001993639 -0.001541206 -0.003723593 -0.005179571 0.001544254 -0.001322508 0.046704497 0.007089186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.12075502396 -1113.12075533312 -0.000000309158 -1113.12069224486 0.000063088260 -1113.12069237607 -0.000000131212 -1113.12069243601 -0.000000059936 -1113.12069257373 -0.000000137720 -1113.12069257924 -0.000000005513 -1113.12069257928 -0.000000000035 -1113.12069257930 -0.000000000020 -1113.12069257931 -0.000000000017 -1113.12069258 10 1.108009598680e+03 -5.461545989598e+03 1.815065174029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.445090 -18.779855 -18.774604 -18.771980 -9.960868 -9.951345 -9.938204 -9.906105 -9.905641 -9.902492 -9.902076 -9.900062 -9.899521 -9.897014 -9.892455 -9.888029 -9.886322 -9.880602 -6.414307 -4.632164 -4.631635 -4.625401 -0.953455 -0.917965 -0.905863 -0.768006 -0.722798 -0.715705 -0.673828 -0.669762 -0.653965 -0.647972 -0.590506 -0.564999 -0.549152 -0.545340 -0.526248 -0.516884 -0.512030 -0.466226 -0.444770 -0.436195 -0.426204 -0.418221 -0.406237 -0.398482 -0.391076 -0.388540 -0.383660 -0.377711 -0.371865 -0.366887 -0.351937 -0.344075 -0.338142 -0.323489 -0.318149 -0.315868 -0.313839 -0.309555 -0.304646 -0.298436 -0.294827 -0.290044 -0.286295 -0.279811 -0.270310 -0.257460 -0.251887 -0.233985 -0.228314 -0.223131 -0.199579 -0.045578 -0.037339 -0.022884 -0.015685 0.011946 0.076893 0.083852 0.084294 0.092299 0.097053 0.101468 0.109345 0.112732 0.117495 0.135210 0.137451 0.141565 0.144096 0.148462 0.154933 0.157506 0.157806 0.160850 0.165299 0.167664 0.172585 0.176105 0.180254 0.184215 0.189682 0.194533 0.196142 0.198445 0.203714 0.221290 0.227654 0.231615 0.234495 0.245320 0.246728 0.253850 0.267094 0.268973 0.270291 0.275247 0.277467 0.279220 0.290747 0.301220 0.301966 0.303948 0.315372 0.321892 0.326390 0.336094 0.337486 0.348235 0.353219 0.357825 0.360943 0.368538 0.369242 0.383283 0.392058 0.395438 0.405165 0.406476 0.411880 0.414103 0.419206 0.423196 0.430901 0.443339 0.455343 0.467037 0.470658 0.474145 0.479544 0.484062 0.498452 0.510937 0.513578 0.533970 0.558296 0.591699 0.616595 0.633902 0.645367 0.671200 0.700132 0.706565 0.734154 0.758463 0.768213 0.785472 0.828653 0.852970 0.857013 0.880885 0.881948 0.900404 0.908164 0.921241 0.935627 0.943138 0.955154 0.973389 0.983657 0.993172 0.995122 1.001459 1.019284 1.033456 1.043495 1.060276 1.078396 1.082401 1.087141 1.089711 1.102496 1.111684 1.122231 1.124885 1.137953 1.166597 1.178610 1.181290 1.183966 1.187874 1.230198 1.245167 1.270143 1.322741 1.375901 1.422457 1.486262 1.586509 1.661449 1.785151 4.638444 4.699064 4.735183 6.295576 22.271381 22.462608 22.486565 22.525139 22.559523 22.572440 22.582925 22.630326 22.632470 22.641078 22.659568 22.664493 22.669637 22.772504 41.465222 41.513854 41.584577 166.654595 106.131784 29.116914 29.117837 29.118489 15.958065 15.960057 15.959627 15.956430 15.956246 15.954981 15.956402 15.959098 15.954619 15.957494 15.959253 15.957442 15.957795 15.957815 15.608875 14.673303 14.674418 14.683208 2.486390 2.624209 2.635501 1.555030 1.401701 1.402625 1.616947 1.723079 1.601553 1.531929 1.798373 1.561884 1.607316 1.576908 1.267130 1.288499 1.640877 1.400688 1.343189 1.521746 1.030219 1.200946 1.412468 1.314015 1.264050 1.193029 1.151791 1.088624 1.183116 1.466340 1.228706 1.235872 1.395487 1.249168 1.250279 1.320365 1.421773 1.444773 1.581214 1.306431 1.409640 1.226676 1.163661 1.104608 1.875102 2.114506 2.023045 2.184591 1.969425 1.365415 1.713737 1.933740 1.441326 1.884480 2.151806 2.898306 1.516273 1.471937 1.275822 1.375646 1.211616 1.140445 1.550502 1.165634 1.175523 1.137895 1.165177 1.254101 1.199327 1.412375 1.521318 1.245899 1.302292 1.256173 1.130662 1.309944 1.414110 1.201862 0.836736 1.363573 1.367442 1.377684 1.106892 1.370161 1.072039 1.121073 1.388845 1.378594 1.483201 1.585268 1.643658 1.445688 1.360781 1.264191 1.400589 1.299115 1.261232 1.565080 1.387952 1.244733 1.379723 1.314773 1.402759 1.465947 1.723998 1.428440 1.421983 1.434750 1.788328 1.735876 1.789221 1.728118 1.691290 1.689821 1.877757 1.503269 2.192208 1.542747 2.061303 1.800321 2.158663 1.737601 2.056789 1.882284 2.363855 2.170632 2.172170 2.176047 2.275453 1.932418 2.430249 2.227496 1.865048 2.021932 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74279 1.22644 0.96484 1.01732 1.12943 0.71775 1.82452 1.82235 1.82863 0.16795 0.16876 0.16659 0.47085 0.44022 0.52844 0.20561 0.19678 0.32977 1.13248 0.85935 0.94119 0.95406 1.27858 0.98848 1.11331 0.53984 0.29316 0.43418 1.13246 0.85934 0.94094 0.95844 1.01500 1.25049 1.12672 0.32400 0.50689 0.43317 1.13237 0.85939 0.93535 0.95007 1.06881 1.09089 1.25622 0.36226 0.41993 0.50204 1.17431 0.81425 0.72908 0.59599 0.86042 0.87449 0.92552 0.05921 0.08978 0.20502 1.17429 0.81424 0.72691 0.60354 0.84902 0.92104 0.89301 0.03508 0.19363 0.14064 1.17430 0.81431 0.72361 0.61150 0.87002 0.86155 0.91956 0.08560 0.10307 0.18078 1.17431 0.81433 0.72431 0.60687 0.85369 0.91252 0.88395 0.05643 0.17675 0.14544 1.17446 0.81420 0.74500 0.61787 0.91452 0.68661 0.96516 0.11056 0.05945 0.22208 1.17446 0.81416 0.74729 0.62296 0.83308 0.94244 0.79096 0.06654 0.17222 0.09740 1.17426 0.81438 0.72533 0.68437 0.86270 0.91807 0.91931 0.13021 0.22338 0.23004 1.17426 0.81438 0.72561 0.68313 0.86784 0.91654 0.91494 0.13710 0.22730 0.22230 1.17449 0.81407 0.77349 0.32483 0.75404 0.88109 0.88114 0.01321 0.04061 0.03829 1.17439 0.81412 0.75381 0.53629 0.89175 0.85910 0.86556 0.11616 0.14536 0.20747 1.17438 0.81410 0.75465 0.53368 0.88996 0.88402 0.84630 0.07735 0.19646 0.15708 1.17443 0.81419 0.75729 0.51332 0.87887 0.87098 0.85053 0.04377 0.18096 0.10974 1.17443 0.81416 0.75650 0.51809 0.88371 0.85680 0.86016 0.07271 0.08273 0.18085 1.17441 0.81421 0.75424 0.52740 0.90031 0.85793 0.84809 0.16862 0.10103 0.10467 0.51178 0.28746 0.51158 0.28355 0.51156 0.28118 0.51215 0.28592 0.51344 0.29215 0.51342 0.29135 0.51361 0.28891 0.51372 0.29243 0.51449 0.29071 0.51488 0.26021 0.51316 0.25865 0.51284 0.26903 0.51053 0.27769 0.51109 0.27145 0.51055 0.27616 0.51079 0.27872 0.51114 0.27265 0.51068 0.27709 0.51186 0.23751 0.50840 0.21472 0.51588 0.25721 0.51599 0.25870 0.51591 0.25708 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 P 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 1.050952 -0.534630 -0.547464 -0.577331 -0.328074 -0.351396 -0.344301 -0.348589 -0.309921 -0.261511 -0.682055 -0.683397 0.304748 -0.364000 -0.327967 -0.194072 -0.200123 -0.250902 0.200760 0.204871 0.207266 0.201928 0.194415 0.195232 0.197481 0.193852 0.194796 0.224907 0.228184 0.218129 0.211785 0.217458 0.213296 0.210483 0.216211 0.212235 0.250635 0.276874 0.226910 0.225310 0.227013 0.00000 -2.41255582e-01 -7.62086443e-01 -3.03124836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6132 -1.9370 -0.7705 2.1730 -108.6907 -107.7677 -118.3596 -0.5191 -1.3513 3.3274 2.9153 3.8383 -6.7536 -0.5191 -1.3513 3.3274 -48.3582 38.3306 -70.3810 -35.9035 42.1017 -43.5767 -28.2884 18.7357 -5.8523 -1.9642 -6713.1046 -3840.5047 -586.6533 -207.7506 -99.9480 -184.9662 21.2285 -145.0912 -32.6299 -1706.5314 -1231.8394 -745.0433 -17.0705 -74.3250 -38.8958 0 -1113.1206926 4.718E-9 8.962E-6 2.1674505,2.8536869,-5.0211374,-0.385969,-1.0046743,2.4738208 C01 [X(C14H23O3P1)] -0.2412556 -0.7620864 -0.3031248 @ -0.000017578 -0.000013587 -0.000008010 -0.000000408 -0.000011662 0.000007349 0.000035173 0.000037591 -0.000007060 -0.000018565 0.000010433 -0.000000182 -0.000011296 0.000000867 0.000004624 -0.000006707 -0.000010818 0.000012930 0.000008206 0.000004973 0.000004583 -0.000003036 0.000003017 -0.000010470 0.000004715 -0.000000217 0.000004058 -0.000019109 -0.000019883 0.000014747 -0.000009484 -0.000000353 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-0.000000825 -0.000004472 -0.000000783 0.000002796 -0.000013298 0.000003815 -0.000004157 -0.000005691 0.000002563 0.000001022 -0.000008565 247.12176099999988 AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291138 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.12176099999988 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18368.inp" -scrdir="/scratch/" chk=000291138-Freq.chk nprocshared=4 mem=3GB #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 000291138 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 31 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 30.9737634 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000054 0.074558 0.026970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.345293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.3505105356 234 536 234 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 247.12176099999988 AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.792160 0.000000 1.726793 2.740377 0.000000 1.791410 2.642061 2.610337 0.000000 3.592610 2.500008 4.889432 4.627752 0.000000 4.082820 4.488943 2.430648 4.472102 6.764489 0.000000 4.951676 3.876758 6.090328 6.143378 1.547144 7.814645 0.000000 5.356010 5.474379 3.831713 5.429220 7.807493 1.547978 8.848322 0.000000 2.795576 1.487305 3.680565 4.034022 1.535608 5.321402 2.558706 6.347025 0.000000 2.823957 3.179333 1.495193 3.024098 5.601571 1.529595 6.817875 2.550049 4.266900 0.000000 6.019571 5.068749 7.355382 7.038587 2.569809 9.230605 1.544035 10.280788 3.936904 8.144804 0.000000 6.638487 6.832398 4.998552 6.857065 9.059240 2.568543 9.980961 1.544153 7.554869 3.927804 11.460995 0.000000 2.829493 3.293957 3.992149 1.415894 4.730317 5.845756 6.267549 6.694756 4.563674 4.365385 6.890883 8.164712 0.000000 3.864739 4.649228 4.912681 2.421598 5.923753 6.725728 7.425632 7.567197 5.873050 5.343976 7.899149 8.983045 1.414676 0.000000 3.472049 3.199180 4.777339 2.468836 4.168822 6.550408 5.655883 7.288074 4.272306 5.021243 6.145043 8.805936 1.416123 2.462838 0.000000 5.092746 5.636324 6.268757 3.716481 6.538932 8.073671 7.977972 8.841628 6.751536 6.656761 8.214531 10.287747 2.440714 1.412741 2.835123 0.000000 4.799617 4.520250 6.162291 3.745436 5.009445 7.930050 6.368810 8.608000 5.422176 6.402847 6.549800 10.136922 2.438344 2.829355 1.413042 2.446516 0.000000 5.480680 5.588993 6.803673 4.236050 6.148034 8.609079 7.509735 9.312225 6.564669 7.114893 7.599220 10.817185 2.822092 2.453765 2.457025 1.415298 1.414888 0.000000 3.303468 2.770433 4.808233 4.347765 1.108774 6.943482 2.186237 8.113663 2.172859 5.741595 2.801294 9.372269 4.356676 5.383024 3.979591 5.980731 4.757884 5.711932 0.000000 3.997192 2.694449 5.347748 4.626389 1.107396 7.140812 2.185808 8.041887 2.163866 5.861340 2.811248 9.383105 4.476299 5.685630 3.617721 6.131008 4.292040 5.538450 1.778695 0.000000 4.337041 5.122966 2.631357 4.675784 7.367637 1.106998 8.448175 2.187395 5.993002 2.159583 9.820031 2.809754 6.070020 6.758040 6.968174 8.146933 8.321525 8.846692 7.398412 7.801447 0.000000 4.243885 4.501745 2.651760 5.020548 6.529515 1.107186 7.401223 2.188742 5.033951 2.163010 8.873949 2.806355 6.396862 7.371532 6.999346 8.717359 8.407117 9.179966 6.773667 7.028812 1.778901 0.000000 5.000532 4.190510 5.991528 6.427424 2.184521 7.696897 1.109320 8.828046 2.788250 6.852614 2.180156 9.846649 6.724475 7.844153 6.315599 8.513553 7.132993 8.197182 2.545437 3.100450 8.258567 7.170192 0.000000 5.486464 4.145881 6.439935 6.619369 2.182615 7.887124 1.109154 8.774847 2.790178 6.962440 2.180652 9.871218 6.798974 8.049414 6.088910 8.611699 6.822644 8.067736 3.099892 2.534718 8.632015 7.425414 1.776158 0.000000 5.555234 5.777195 4.135974 5.270803 8.220057 2.183696 9.384468 1.108798 6.839566 2.781186 10.752058 2.181130 6.446730 7.185376 7.107355 8.415147 8.352382 8.944496 8.463691 8.351246 2.537953 3.101301 9.447461 9.357790 0.000000 5.480497 5.230844 4.148066 5.573619 7.476079 2.184832 8.453480 1.109128 6.015532 2.780384 9.894192 2.181053 6.749146 7.758950 7.131120 8.961694 8.430383 9.266941 7.921496 7.631011 3.101171 2.544935 8.513022 8.257105 1.775685 0.000000 2.830431 2.147018 3.466341 4.408481 2.189152 5.111740 2.825566 6.289208 1.110649 4.282212 4.257327 7.350094 5.133006 6.351165 5.084413 7.338678 6.277259 7.310882 2.529604 3.094082 5.682480 4.658889 2.598058 3.161230 6.892145 6.076272 0.000000 3.637629 2.067368 4.203969 4.704234 2.189500 5.393760 2.815625 6.210683 1.104814 4.460646 4.254971 7.376850 5.253135 6.628281 4.820353 7.478138 5.943184 7.189335 3.099325 2.530665 6.216723 5.037570 3.136728 2.591550 6.769214 5.703851 1.792425 0.000000 3.131012 3.637852 2.117606 2.672920 6.123164 2.195737 7.463770 2.831471 4.935885 1.104936 8.691337 4.267141 3.923477 4.737598 4.711184 6.031702 6.012703 6.581941 6.178679 6.240672 2.529836 3.098713 7.596941 7.654449 2.608216 3.157018 5.092411 5.187168 0.000000 2.983151 2.667111 2.128564 3.234979 5.057374 2.196945 6.225905 2.842815 3.683074 1.106869 7.579853 4.273606 4.409745 5.579667 4.750915 6.784213 6.126166 7.022602 5.390801 5.219307 3.097369 2.527645 6.367659 6.233488 3.176691 2.619258 3.886577 3.661745 1.800818 0.000000 6.310035 5.210855 7.710311 7.080546 2.832123 9.554907 2.198050 10.506610 4.260509 8.371382 1.106097 11.764467 6.759096 7.758975 5.824515 7.926111 6.051856 7.145002 3.155839 2.621652 10.193945 9.290463 3.106904 2.548096 10.900571 10.058355 4.820140 4.478869 8.821242 7.735045 0.000000 6.975767 6.006191 8.220826 8.083959 3.533757 10.004831 2.201875 11.044535 4.754312 9.007931 1.105272 12.154630 7.985024 8.997695 7.239290 9.310876 7.629513 8.679573 3.820001 3.824277 10.611546 9.558485 2.526865 2.523842 11.583031 10.626043 4.950222 4.941588 9.621895 8.419137 1.787170 0.000000 5.895156 5.250906 7.341615 6.906823 2.837826 9.400197 2.198125 10.553731 4.261804 8.283289 1.106002 11.745470 6.691304 7.552796 6.070055 7.827559 6.409943 7.300524 2.616635 3.179921 9.880852 9.088276 2.543873 3.107114 10.981230 10.272677 4.470532 4.817865 8.775513 7.847309 1.785596 1.787168 0.000000 6.782518 6.879399 5.153270 7.265871 8.924688 2.832905 9.698962 2.198014 7.393826 4.251320 11.214895 1.106230 8.606025 9.514603 9.180818 10.837700 10.549580 11.313029 9.289797 9.335299 3.172665 2.618522 9.480329 9.540722 3.107346 2.546341 7.083686 7.154252 4.826889 4.484628 11.588263 11.828089 11.539259 0.000000 7.532114 7.599381 5.948216 7.604347 9.846528 3.533610 10.768489 2.202634 8.348167 4.746221 12.246990 1.105397 8.846201 9.656949 9.422921 10.910419 10.708466 11.397385 10.220111 10.089947 3.825110 3.823719 10.694949 10.585177 2.527130 2.527292 8.229000 8.078338 4.959243 4.969519 12.490085 12.937271 12.585447 1.787656 0.000000 6.843167 7.305612 5.143230 7.034763 9.559837 2.831743 10.524600 2.197689 8.082008 4.251642 11.982562 1.106145 8.369458 9.050115 9.162139 10.387580 10.486887 11.048825 9.758627 9.935849 2.621037 3.164489 10.332021 10.512874 2.546415 3.107155 7.798454 8.033965 4.485021 4.833175 12.330289 12.699353 12.177631 1.785769 1.787459 0.000000 3.988814 5.113210 4.777441 2.621366 6.561168 6.508110 8.051968 7.393378 6.363981 5.268670 8.605060 8.718219 2.169156 1.094598 3.444995 2.193630 3.923717 3.454686 5.963507 6.467038 6.365254 7.206033 8.347382 8.709922 6.969018 7.738955 6.686577 7.159635 4.603988 5.714445 8.570720 9.687110 8.207821 9.289771 9.423084 8.654966 0.000000 3.295463 2.477853 4.529478 2.696355 3.456589 6.182712 4.918073 6.877879 3.459636 4.674074 5.550594 8.390133 2.169741 3.444004 1.093986 3.928739 2.196832 3.458469 3.537399 2.832873 6.749533 6.518991 5.629715 5.212822 6.821190 6.586564 4.390316 3.857211 4.551601 4.191362 5.226986 6.612780 5.651772 8.675559 8.991615 8.855894 4.331234 0.000000 5.966671 6.662926 7.067295 4.591926 7.543191 8.834551 8.957139 9.596825 7.775778 7.480781 9.128388 11.000009 3.432828 2.173125 3.930985 1.095875 3.441398 2.181720 6.914483 7.168796 8.804033 9.523108 9.456462 9.635220 9.104647 9.794935 8.306412 8.536267 6.791680 7.704704 8.851875 10.213515 8.664801 11.597747 11.616506 11.017467 2.525459 5.024533 0.000000 5.520785 4.926645 6.901050 4.635025 5.054295 8.601375 6.264894 9.211867 5.633439 7.076998 6.300569 10.748680 3.430959 3.925432 2.172165 3.440660 1.096093 2.179953 4.951281 4.165629 9.090948 9.015331 7.148023 6.618574 9.001094 8.917268 6.584602 6.023571 6.762141 6.653908 5.642329 7.331732 6.266261 11.116383 11.277502 11.184021 5.019758 2.528781 4.348841 0.000000 6.548473 6.591013 7.897046 5.331259 6.933852 9.690697 8.205710 10.356984 7.485369 8.195324 8.125761 11.867650 3.917510 3.445745 3.448554 2.181791 2.182165 1.095418 6.497514 6.252667 9.931307 10.265911 8.945356 8.758042 9.960529 10.286620 8.262089 8.082627 7.645342 8.074670 7.578163 9.171926 7.804070 12.377455 12.418994 12.106152 4.362740 4.366529 2.515101 2.513522 0.000000 C14H23O3P 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 0 247.12176099999988 AuxInfo=1/0/N:11,12,7,8,5,6,18,16,17,14,15,9,10,13,2,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41POOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s2s5;s3s6;s7;s8;s4;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3299491 0.1982939 0.1338617 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= 12561 NPrTT= 61871 LenC2= 10581 LenP2D= 31897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1112.62496722152 -1112.64508649343 -0.020119271911 -1113.06173479658 -0.416648303152 -1113.09891755114 -0.037182754559 -1113.11587169549 -0.016954144351 -1113.11984872960 -0.003977034105 -1113.12021352657 -0.000364796975 -1113.12022425735 -0.000010730775 -1113.12022947166 -0.000005214315 -1113.12064267126 -0.000413199596 -1113.12064294763 -0.000000276370 -1113.12064306515 -0.000000117517 -1113.12064341128 -0.000000346131 -1113.12064342891 -0.000000017629 -1113.12064343038 -0.000000001472 -1113.12064343054 -0.000000000163 -1113.12064343055 -0.000000000013 -1113.12064343057 -0.000000000015 -1113.12064343 18 1.108009718900e+03 -5.461545912481e+03 1.815065039615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502124. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.90D+02 7.87D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.86D+01 1.59D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.15D-01 5.68D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.07D-05 6.60D-04. 64 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.03D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.38D-13 1.04D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.06D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.480 21.098 201.933 -16.754 12.431 142.467 342.227 41.371 329.479 -52.771 38.950 271.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2677.400S 2018-04-11T16:17:16.000+02:00 -76.44511 -18.77984 -18.77462 -18.77200 -9.96086 -9.95133 -9.93821 -9.90610 -9.90564 -9.90249 -9.90208 -9.90005 -9.89951 -9.89700 -9.89246 -9.88803 -9.88631 -9.88060 -6.41432 -4.63218 -4.63165 -4.62542 -0.95346 -0.91797 -0.90587 -0.76801 -0.72279 -0.71571 -0.67382 -0.66976 -0.65396 -0.64797 -0.59051 -0.56500 -0.54915 -0.54534 -0.52624 -0.51689 -0.51203 -0.46623 -0.44477 -0.43620 -0.42620 -0.41822 -0.40624 -0.39848 -0.39107 -0.38853 -0.38366 -0.37771 -0.37186 -0.36688 -0.35194 -0.34408 -0.33814 -0.32349 -0.31815 -0.31587 -0.31384 -0.30955 -0.30465 -0.29843 -0.29483 -0.29004 -0.28629 -0.27981 -0.27032 -0.25746 -0.25189 -0.23400 -0.22832 -0.22313 -0.19958 -0.04558 -0.03733 -0.02288 -0.01570 0.01195 0.07695 0.08384 0.08431 0.09230 0.09705 0.10147 0.10935 0.11273 0.11752 0.13522 0.13746 0.14157 0.14410 0.14848 0.15493 0.15751 0.15781 0.16085 0.16531 0.16767 0.17261 0.17611 0.18025 0.18422 0.18969 0.19454 0.19616 0.19845 0.20371 0.22135 0.22766 0.23166 0.23453 0.24533 0.24673 0.25388 0.26710 0.26898 0.27029 0.27525 0.27746 0.27922 0.29075 0.30121 0.30197 0.30396 0.31541 0.32189 0.32640 0.33611 0.33749 0.34823 0.35324 0.35781 0.36092 0.36853 0.36924 0.38327 0.39205 0.39540 0.40520 0.40651 0.41188 0.41409 0.41920 0.42316 0.43090 0.44335 0.45536 0.46710 0.47067 0.47415 0.47952 0.48408 0.49851 0.51093 0.51360 0.53402 0.55830 0.59171 0.61659 0.63390 0.64534 0.67122 0.70015 0.70661 0.73419 0.75848 0.76822 0.78545 0.82870 0.85298 0.85700 0.88088 0.88194 0.90039 0.90816 0.92125 0.93563 0.94313 0.95516 0.97340 0.98365 0.99317 0.99514 1.00146 1.01928 1.03345 1.04351 1.06031 1.07840 1.08240 1.08715 1.08972 1.10249 1.11169 1.12223 1.12488 1.13795 1.16660 1.17860 1.18130 1.18397 1.18787 1.23020 1.24517 1.27015 1.32276 1.37592 1.42248 1.48624 1.58649 1.66143 1.78519 4.63842 4.69907 4.73518 6.29557 22.27138 22.46262 22.48657 22.52514 22.55953 22.57245 22.58293 22.63033 22.63247 22.64108 22.65958 22.66450 22.66964 22.77251 41.46520 41.51385 41.58458 166.65458 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 P 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 1.051050 -0.534754 -0.547417 -0.577467 -0.327953 -0.351317 -0.344271 -0.348527 -0.309617 -0.261732 -0.682009 -0.683471 0.305008 -0.363953 -0.328132 -0.194134 -0.200191 -0.250881 0.200725 0.204821 0.207264 0.201933 0.194399 0.195204 0.197485 0.193839 0.194713 0.224804 0.228210 0.218170 0.211757 0.217445 0.213272 0.210500 0.216218 0.212248 0.250642 0.276877 0.226935 0.225308 0.226997 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 P O O O C C C C C C C C C C C C C C 1.051050 -0.534754 -0.547417 -0.577467 0.077593 0.057880 0.045331 0.042798 0.109899 0.184649 -0.039534 -0.044505 0.305008 -0.113311 -0.051255 0.032802 0.025117 -0.023884 0.00000 -3.41053963e-01 7.37812373e-01 2.64960901e-01 2.30479557e+02 2.10979003e+01 2.01932590e+02 -1.67540191e+01 1.24307477e+01 1.42467070e+02 -12.6433 -8.6247 -6.5640 0.0010 0.0018 0.0023 1.3733 7.1370 19.2528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3130 4.0667 18.4038 26.9026 34.8139 49.9251 67.5494 77.6689 91.5517 98.6998 103.3537 115.4521 145.4732 171.4594 188.3557 206.5556 230.3015 234.6429 246.9367 273.5505 323.5618 338.6359 376.6604 403.3184 412.7601 428.3148 457.8938 499.6797 542.1037 593.6263 607.8950 629.3939 691.5336 694.4244 740.7431 743.4760 764.3651 797.6534 798.9477 822.1060 839.5613 897.3168 898.1916 913.6347 924.3732 929.4985 932.8655 942.7709 970.3184 986.6771 987.9553 1019.8124 1032.0336 1036.8756 1070.3815 1071.4327 1079.5937 1113.0074 1117.6339 1140.7089 1152.6728 1161.4674 1168.3762 1192.5374 1208.2854 1219.1058 1266.4147 1267.3616 1270.3454 1281.1790 1283.2664 1286.5626 1304.3634 1339.1629 1344.8754 1362.7859 1363.2485 1377.6524 1389.1253 1391.2945 1437.6353 1463.9845 1468.5919 1469.2711 1470.7730 1473.6774 1475.9485 1477.5965 1478.5031 1483.2262 1488.4069 1491.0075 1590.0055 1599.5196 2961.8500 2967.2161 2968.7135 2974.5044 2976.2383 2981.6211 2989.9277 2999.0008 3009.7617 3012.3764 3036.3469 3044.9401 3062.0653 3069.8775 3074.3721 3074.7232 3076.2384 3079.5914 3125.9026 3135.9416 3155.1974 3168.0315 3175.7232 3.1403 4.0403 3.0670 3.9702 2.5550 2.2334 2.2271 3.7755 3.6471 3.2324 2.2149 2.2369 3.7769 3.7557 4.3654 2.7969 1.2718 1.1855 5.1421 5.2451 4.0900 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