Gaussian 09 GINC-KIMIK2028 CBGUSER 000103504 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28182.inp" -scrdir="/scratch/" chk=000103504.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 17 17 17 5 7 5 8 4 5 18 19 6 20 21 22 7 23 24 25 26 9 27 28 10 29 30 11 31 32 15 33 34 13 14 35 36 16 37 38 17 39 40 16 41 42 43 1.4295 1.4273 1.4247 1.4209 1.5264 1.5281 1.097 1.0956 1.5235 1.0955 1.0969 1.0965 1.522 1.0951 1.097 1.096 1.0948 1.5226 1.0954 1.0964 1.5301 1.0972 1.0947 1.53 1.0967 1.0977 1.469 1.0963 1.096 1.5301 1.5319 1.097 1.0974 1.469 1.0962 1.0961 1.521 1.0939 1.0962 1.2009 1.0946 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 5 4 4 4 5 5 18 3 3 3 6 6 20 1 1 1 2 2 3 4 4 4 7 7 23 1 1 1 6 6 25 2 2 2 9 9 27 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 15 15 33 13 13 13 14 14 35 12 12 12 16 16 37 12 12 12 17 17 39 14 14 14 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 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 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 7 8 5 18 19 18 19 19 6 20 21 20 21 21 2 3 22 3 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 113.4249 111.5557 111.3589 108.314 109.3851 109.0437 110.5731 108.0787 110.3247 110.0553 109.6955 110.1151 109.5306 107.0602 112.5224 110.8538 107.3565 109.6105 108.157 108.1874 110.6622 110.3674 108.6381 110.3759 109.1218 107.597 111.1708 109.9861 107.5516 111.0419 109.7382 107.21 108.8473 110.6658 109.5394 109.1529 109.9113 108.7144 111.559 109.2564 108.5942 110.1084 111.3017 105.8377 112.8953 109.5342 109.2053 108.6798 109.4423 106.9061 112.1042 109.5585 109.0448 109.5898 109.5433 106.8582 112.8714 108.5068 109.741 109.2962 109.3472 106.8978 112.1187 108.9213 109.7388 109.2988 109.7699 106.8467 111.373 110.8189 109.7155 108.6346 108.9978 107.1893 110.2401 111.0492 110.9597 108.091 108.0412 108.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 A83 A84 11 13 11 13 15 16 15 16 16 15 16 15 1 3 1 3 -1 -1 -2 -2 179.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.167 179.8333 179.8114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 7 5 5 5 8 8 8 5 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 5 5 7 7 7 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 3 22 6 25 26 1 3 22 9 27 28 6 20 21 6 20 21 6 20 21 1 2 22 1 2 22 1 2 22 7 23 24 7 23 24 7 23 24 1 25 26 1 25 26 1 25 26 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 15 33 34 15 33 34 15 33 34 12 37 38 12 37 38 12 37 38 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 43 -64.484 58.6617 176.6312 -59.8274 63.5785 -179.9827 -56.1687 179.9931 62.2469 -179.2168 60.8313 -59.0187 51.2085 172.9195 -69.5385 -68.6913 53.0197 170.5617 173.7286 -64.5604 52.9816 -53.883 70.9273 -171.3455 65.584 -169.6057 -51.8785 -175.7166 -50.9064 66.8208 -51.7559 -174.2309 68.0237 -173.4314 64.0936 -53.6518 69.0897 -53.3853 -171.1307 55.5835 -67.2165 174.4348 178.0535 55.2535 -63.0951 -63.9054 173.2947 54.946 -179.3285 58.6936 -56.3011 -58.4434 179.5788 64.584 60.7035 -61.2743 -176.2691 -178.4063 -57.1587 59.6066 -56.9213 64.3263 -178.9084 60.124 -178.6284 -61.8631 -59.3318 62.5609 179.1906 178.9374 -59.1699 57.4598 62.5219 -175.5854 -58.9557 41.9327 162.7637 -79.8693 -79.5241 41.3069 158.674 163.0455 -76.1235 41.2436 -62.8187 176.0869 59.44 175.8891 54.7946 -61.8523 59.4161 -61.6784 -178.3253 -176.9632 61.9787 -56.1937 -56.1195 -177.1777 64.65 60.5813 -60.4768 -178.6492 179.9372 60.1666 -60.4119 -57.736 -177.5066 61.915 58.7477 -61.0229 178.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 10664 LenP2D= 33420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00242 0.00349 0.00382 0.00405 0.00471 0.00522 0.00644 0.00742 0.00861 0.01303 0.01424 0.02694 0.02764 0.03074 0.03298 0.03453 0.03533 0.03600 0.03688 0.04056 0.04158 0.04735 0.04793 0.04825 0.04861 0.04867 0.04901 0.04903 0.05110 0.05176 0.05223 0.05269 0.05497 0.05552 0.05598 0.05628 0.05774 0.06075 0.07088 0.07259 0.07576 0.07772 0.07929 0.07956 0.08103 0.08294 0.08326 0.08378 0.08493 0.08684 0.09066 0.09145 0.11122 0.11508 0.11791 0.12081 0.12196 0.12225 0.12283 0.12302 0.12431 0.13207 0.13827 0.14575 0.15818 0.16001 0.16057 0.16223 0.16537 0.19130 0.21101 0.21844 0.21911 0.21961 0.22069 0.22390 0.22784 0.25827 0.28404 0.29041 0.29234 0.29314 0.29385 0.29515 0.29712 0.30022 0.30316 0.31630 0.33428 0.33931 0.33942 0.33980 0.34007 0.34024 0.34032 0.34048 0.34065 0.34072 0.34100 0.34108 0.34116 0.34123 0.34142 0.34173 0.34177 0.34194 0.34241 0.34246 0.34260 0.34280 0.34290 0.34309 0.34520 0.35061 0.35398 0.35880 0.36292 0.40038 0.41358 0.42236 0.58303 1.05968 RFO step: Lambda=-1.01661095D-07. 1 2 3 0.00159257 0.00000120 0.00000000 0.00000055 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.77558 2.80403 2.75756 2.79272 2.92364 2.90319 2.09163 2.08754 2.92542 2.08968 2.09093 2.09554 2.90769 2.09329 2.09344 2.09643 2.08346 2.89237 2.09508 2.10288 2.91823 2.09281 2.09054 2.94248 2.09530 2.09369 2.79107 2.09604 2.09426 2.94278 2.91882 2.09603 2.09335 2.79121 2.09472 2.09645 2.91771 2.09354 2.09633 2.33586 2.08990 2.09123 2.09140 1.96744 1.98511 1.93923 1.91728 1.94001 1.88140 1.89762 1.88656 1.92258 1.92032 1.90351 1.92979 1.91052 1.87635 1.95018 1.95783 1.79734 1.86481 1.92964 1.96584 1.91904 1.93337 1.91815 1.90716 1.90744 1.87807 1.94635 1.90493 1.81925 1.92293 1.95944 1.90781 1.87254 1.91136 1.90606 1.93907 1.94389 1.89065 1.96178 1.90618 1.89652 1.92164 1.90997 1.86507 1.96805 1.92067 1.91568 1.89153 1.89731 1.86766 1.97344 1.90439 1.90537 1.91034 1.90966 1.85702 1.98135 1.88978 1.90296 1.90972 1.91036 1.86610 1.98070 1.90562 1.90279 1.90557 1.90891 1.85613 1.96547 1.90168 1.90532 1.91685 1.91440 1.85690 1.94383 1.93948 1.93655 1.88026 1.88203 1.87896 3.11241 3.12676 3.14625 3.15035 -1.12241 0.97130 3.08945 -0.99959 1.12900 -3.11753 -1.10431 3.03136 0.88653 2.96878 0.86244 -1.20528 0.93482 3.06672 -1.16235 -1.14544 0.98646 3.04057 3.05058 -1.10070 0.95341 -0.93922 1.20352 -2.95755 1.16240 -2.97805 -0.85593 -3.07966 -0.93692 1.18520 -0.95707 -3.06686 1.14330 -3.08337 1.09003 -0.98299 1.13586 -0.97392 -3.04695 0.98679 -1.13138 3.02107 3.11226 0.99410 -1.13664 -1.12005 3.04496 0.91423 -3.12905 1.01605 -1.01250 -1.04034 3.10476 1.07621 1.06910 -1.06899 -3.09754 3.05451 -1.11450 0.93650 -1.09934 1.01483 3.06583 0.94568 3.05985 -1.17234 -1.08526 1.04498 3.06784 3.06725 -1.08569 0.93716 1.04316 -3.10978 -1.08693 0.71867 2.84481 -1.40274 -1.39779 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0.00001 0.00001 -0.00017 -0.00014 -0.00008 -0.00021 -0.00018 -0.00011 -0.00041 -0.00039 -0.00032 -0.00053 -0.00042 -0.00035 -0.00039 -0.00028 -0.00021 -0.00036 -0.00025 -0.00019 0.00015 0.00019 0.00016 -0.00001 0.00003 0.00001 0.00003 0.00008 0.00005 0.00113 0.00113 0.00109 0.00109 0.00108 0.00104 0.00105 0.00105 0.00101 0.00004 -0.00003 0.00025 -0.00010 -0.00008 -0.00006 -0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00007 0.00002 -0.00001 -0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00011 0.00004 -0.00002 0.00009 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00011 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00024 0.00002 0.00005 0.00012 0.00003 0.00002 -0.00004 0.00018 -0.00009 0.00002 -0.00009 0.00002 -0.00015 0.00018 -0.00009 -0.00011 -0.00004 0.00021 0.00003 -0.00012 0.00007 -0.00017 0.00015 0.00004 0.00020 -0.00009 -0.00018 -0.00003 -0.00009 0.00019 -0.00011 -0.00009 0.00011 0.00002 0.00005 0.00002 0.00017 0.00005 -0.00013 0.00000 -0.00005 -0.00004 -0.00007 0.00001 0.00012 -0.00005 -0.00001 0.00001 0.00011 -0.00008 -0.00008 0.00005 -0.00005 0.00005 -0.00005 -0.00008 0.00002 0.00001 0.00011 0.00001 0.00005 -0.00008 -0.00001 -0.00005 0.00010 -0.00003 0.00005 -0.00004 0.00000 0.00007 -0.00007 -0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 0.00035 -0.00024 -0.00007 -0.00020 0.00009 0.00063 0.00065 0.00074 0.00015 0.00010 -0.00007 -0.00165 -0.00157 -0.00160 0.00042 0.00054 0.00061 0.00041 0.00053 0.00060 0.00033 0.00045 0.00052 -0.00034 -0.00049 -0.00048 -0.00038 -0.00053 -0.00052 -0.00027 -0.00042 -0.00042 -0.00015 0.00012 0.00010 -0.00036 -0.00009 -0.00012 -0.00034 -0.00007 -0.00010 -0.00037 -0.00036 -0.00052 -0.00060 -0.00060 -0.00076 -0.00056 -0.00056 -0.00072 0.00109 0.00095 0.00105 0.00093 0.00079 0.00088 0.00100 0.00086 0.00096 0.00077 0.00066 0.00075 0.00094 0.00083 0.00092 0.00086 0.00075 0.00084 -0.00058 -0.00051 -0.00054 -0.00051 -0.00044 -0.00046 -0.00049 -0.00041 -0.00044 -0.00038 -0.00031 -0.00032 -0.00049 -0.00042 -0.00044 -0.00064 -0.00057 -0.00058 -0.00046 -0.00039 -0.00031 -0.00038 -0.00030 -0.00022 -0.00035 -0.00027 -0.00019 0.00016 0.00006 0.00011 0.00002 -0.00008 -0.00003 0.00010 0.00000 0.00004 0.00139 0.00139 0.00138 0.00143 0.00143 0.00141 0.00140 0.00140 0.00139 2.77562 2.80401 2.75781 2.79262 2.92356 2.90313 2.09159 2.08753 2.92547 2.08964 2.09094 2.09547 2.90771 2.09328 2.09339 2.09638 2.08344 2.89239 2.09508 2.10288 2.91813 2.09285 2.09052 2.94258 2.09528 2.09367 2.79104 2.09602 2.09424 2.94282 2.91881 2.09600 2.09335 2.79120 2.09470 2.09645 2.91760 2.09352 2.09636 2.33583 2.08988 2.09122 2.09141 1.96743 1.98504 1.93900 1.91730 1.94007 1.88152 1.89765 1.88658 1.92254 1.92051 1.90342 1.92981 1.91044 1.87636 1.95003 1.95801 1.79725 1.86470 1.92960 1.96605 1.91907 1.93325 1.91822 1.90699 1.90759 1.87812 1.94655 1.90484 1.81907 1.92290 1.95935 1.90800 1.87243 1.91127 1.90617 1.93910 1.94394 1.89067 1.96195 1.90622 1.89639 1.92164 1.90992 1.86503 1.96798 1.92068 1.91580 1.89147 1.89730 1.86767 1.97355 1.90430 1.90529 1.91038 1.90961 1.85707 1.98130 1.88970 1.90298 1.90973 1.91047 1.86610 1.98075 1.90554 1.90278 1.90553 1.90901 1.85610 1.96552 1.90164 1.90532 1.91692 1.91433 1.85688 1.94380 1.93950 1.93658 1.88026 1.88203 1.87895 3.11235 3.12670 3.14659 3.15011 -1.12248 0.97111 3.08955 -0.99897 1.12965 -3.11680 -1.10416 3.03146 0.88646 2.96713 0.86087 -1.20688 0.93524 3.06726 -1.16175 -1.14503 0.98700 3.04117 3.05091 -1.10025 0.95393 -0.93956 1.20304 -2.95803 1.16201 -2.97857 -0.85645 -3.07994 -0.93734 1.18478 -0.95722 -3.06674 1.14340 -3.08373 1.08994 -0.98311 1.13552 -0.97399 -3.04704 0.98642 -1.13174 3.02055 3.11166 0.99350 -1.13740 -1.12062 3.04441 0.91351 -3.12796 1.01700 -1.01145 -1.03941 3.10555 1.07709 1.07010 -1.06813 -3.09658 3.05529 -1.11384 0.93724 -1.09840 1.01566 3.06675 0.94654 3.06060 -1.17150 -1.08584 1.04447 3.06730 3.06674 -1.08613 0.93670 1.04267 -3.11019 -1.08737 0.71830 2.84451 -1.40306 -1.39828 0.72793 2.76355 2.84268 -1.31429 0.72133 -1.10304 3.05027 1.02930 3.05598 0.92610 -1.09486 1.03169 -1.09819 -3.11915 3.13495 1.00359 -1.01755 -1.03528 3.11654 1.09540 1.00438 -1.12699 3.13506 3.12424 1.02777 -1.06221 -1.03622 -3.13270 1.06051 0.99866 -1.09781 3.09539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.007759 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 17 17 17 5 7 5 8 4 5 18 19 6 20 21 22 7 23 24 25 26 9 27 28 10 29 30 11 31 32 15 33 34 13 14 35 36 16 37 38 17 39 40 16 41 42 43 1.4688 1.4838 1.4592 1.4778 1.5471 1.5363 1.1068 1.1047 1.5481 1.1058 1.1065 1.1089 1.5387 1.1077 1.1078 1.1094 1.1025 1.5306 1.1087 1.1128 1.5443 1.1075 1.1063 1.5571 1.1088 1.1079 1.477 1.1092 1.1082 1.5572 1.5446 1.1092 1.1078 1.477 1.1085 1.1094 1.544 1.1079 1.1093 1.2361 1.1059 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 5 4 4 4 5 5 18 3 3 3 6 6 20 1 1 1 2 2 3 4 4 4 7 7 23 1 1 1 6 6 25 2 2 2 9 9 27 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 15 15 33 13 13 13 14 14 35 12 12 12 16 16 37 12 12 12 17 17 39 14 14 14 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 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 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 7 8 5 18 19 18 19 19 6 20 21 20 21 21 2 3 22 3 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 112.7259 113.7381 111.11 109.852 111.1545 107.7963 108.7254 108.0917 110.1555 110.0265 109.0633 110.5691 109.4649 107.5068 111.7369 112.1753 102.98 106.8458 110.5604 112.6341 109.9531 110.774 109.9019 109.2722 109.2884 107.6057 111.5177 109.1447 104.2355 110.1759 112.2674 109.3094 107.2885 109.5128 109.2093 111.1008 111.3769 108.3261 112.4015 109.2159 108.6626 110.1019 109.4334 106.8609 112.7611 110.0464 109.7604 108.3765 108.7078 107.0093 113.0696 109.1132 109.1696 109.4542 109.4156 106.3994 113.5228 108.2764 109.0318 109.4192 109.4555 106.9195 113.4857 109.1839 109.0219 109.1813 109.3727 106.3482 112.613 108.9582 109.1665 109.8272 109.6872 106.3924 111.3733 111.1242 110.9563 107.7311 107.8326 107.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 A82 A83 11 13 11 15 16 15 16 15 16 1 3 1 -1 -1 -2 178.3277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.15 180.2666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 5 5 5 8 8 8 5 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 5 5 7 7 7 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 3 22 6 25 26 1 3 22 9 27 28 6 20 21 6 20 21 6 20 21 1 2 22 1 2 22 1 2 22 7 23 24 7 23 24 7 23 24 1 25 26 1 25 26 1 25 26 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 15 33 34 15 33 34 15 33 34 12 37 38 12 37 38 12 37 38 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 -64.3091 55.6515 177.0127 -57.2726 64.6869 -178.6213 -63.2725 173.6842 50.7942 170.0987 49.414 -69.0574 53.561 175.7103 -66.598 -65.629 56.5203 174.2119 174.7851 -63.0656 54.6261 -53.8134 68.9568 -169.455 66.6003 -170.6295 -49.0412 -176.4517 -53.6815 67.9067 -54.8363 -175.718 65.5065 -176.6643 62.454 -56.3215 65.08 -55.8017 -174.5772 56.5387 -64.8233 173.0946 178.3195 56.9575 -65.1246 -64.1744 174.4636 52.3815 -179.2813 58.2154 -58.0119 -59.607 177.8897 61.6624 61.2547 -61.2486 -177.4759 175.0107 -63.8564 53.6572 -62.9876 58.1453 175.6589 54.1834 175.3162 -67.1701 -62.1808 59.8732 175.7741 175.7407 -62.2054 53.6956 59.7685 -178.1775 -62.2766 41.177 162.9958 -80.371 -80.0874 41.7314 158.3646 162.9104 -75.2708 41.3624 -63.173 174.7895 58.9923 175.1163 53.0787 -62.7184 59.1314 -62.9061 -178.7032 179.6104 57.4976 -58.3075 -59.3182 178.569 62.7639 57.541 -64.5718 179.6231 178.9264 58.807 -60.939 -59.4529 -179.5723 60.6817 57.139 -62.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373489 0.000000 2.435939 2.413688 0.000000 2.879171 3.023154 1.526361 0.000000 1.429541 1.424655 1.528061 2.522635 0.000000 2.433635 3.551240 2.503266 1.523524 2.888213 0.000000 1.427253 2.902966 2.874919 2.504802 2.388071 1.522003 0.000000 2.787189 1.420892 3.697594 4.303519 2.352879 4.499790 3.427921 0.000000 4.199029 2.394768 4.803551 5.207108 3.685795 5.532250 4.545149 1.522569 0.000000 5.140470 3.759171 6.158198 6.595562 4.875853 6.723008 5.533342 2.524197 1.530105 0.000000 6.553916 4.944824 7.352769 7.679996 6.200714 7.904246 6.806368 3.897442 2.550207 1.529967 0.000000 7.472325 6.076871 7.732649 7.099629 7.288646 7.257899 6.786217 5.983425 4.941505 5.348944 4.906674 0.000000 8.014985 6.588704 8.547262 8.107990 7.867801 8.202972 7.491722 6.171294 4.942023 4.905859 4.138523 1.530080 0.000000 6.247072 5.209935 6.725103 5.990215 6.261693 5.934577 5.425263 5.173292 4.454974 5.004125 5.000459 1.531883 2.551429 0.000000 6.846307 5.241657 7.563230 7.602045 6.566793 7.784950 6.795234 4.423094 3.008963 2.487975 1.468953 3.535432 2.669827 3.825074 0.000000 7.283429 5.742402 7.919043 7.729782 7.065908 7.874040 7.001321 5.119255 3.775333 3.534809 2.669817 2.488286 1.468960 3.043679 1.200940 0.000000 6.171993 5.293992 6.287161 5.282317 6.161294 5.281900 5.160299 5.639971 5.195804 6.057306 6.236030 2.521580 3.894712 1.520995 5.168852 4.453433 0.000000 2.729482 3.347055 1.096951 2.141336 2.152238 2.793811 3.304581 4.490430 5.731203 7.003380 8.274645 8.786438 9.596204 7.723202 8.561027 8.952207 7.243889 0.000000 3.381605 2.614356 1.095568 2.154096 2.170667 3.449177 3.852447 3.963828 4.851702 6.279026 7.346027 7.781875 8.606649 6.953965 7.582089 7.957414 6.514307 1.774670 0.000000 3.850956 4.024049 2.162604 1.095538 3.469244 2.160867 3.455097 5.354995 6.213209 7.638099 8.673863 7.785889 8.901869 6.726507 8.550276 8.617833 5.832060 2.429413 2.519271 0.000000 3.337542 2.791169 2.159055 1.096908 2.842421 2.154462 2.817374 4.061495 4.668958 6.107479 7.035479 6.098338 7.162139 5.077128 6.819759 6.857730 4.345270 3.048566 2.440401 1.763098 0.000000 2.044756 2.050721 2.140826 3.452568 1.096471 3.846696 3.308765 2.605054 3.988487 5.020196 6.391301 8.107524 8.562287 7.161257 6.979872 7.624798 7.169127 2.406589 2.526334 4.272195 3.844632 0.000000 3.377331 4.302415 3.457583 2.163702 3.874295 1.095068 2.162471 5.198061 6.044177 7.209244 8.276975 6.973192 8.028191 5.606027 7.968273 7.893996 4.767883 3.800490 4.284893 2.528676 2.452698 4.884394 0.000000 2.716045 4.278164 2.792189 2.143117 3.303424 1.097048 2.148005 5.196847 6.379482 7.522671 8.787042 8.348143 9.271621 7.006232 8.762430 8.906086 6.343597 2.635569 3.797474 2.436751 3.048650 4.060368 1.768918 0.000000 2.075482 2.614849 3.306427 2.822568 2.682696 2.171550 1.096015 2.995477 3.820837 4.809372 5.962553 5.706645 6.398073 4.351337 5.813077 5.945903 4.205557 3.998891 4.094892 3.836163 2.695188 3.671050 2.485662 3.066264 0.000000 2.044045 3.872779 3.856222 3.452515 3.310242 2.154212 1.094819 4.138787 5.250112 6.026030 7.319055 7.279561 7.913658 5.835466 7.291355 7.469451 5.626523 4.099528 4.882751 4.283557 3.819387 4.084248 2.514954 2.444762 1.763503 0.000000 2.456155 2.077845 4.035411 4.430380 2.629729 4.247309 2.924255 1.095404 2.147678 2.743854 4.180494 6.004074 6.162118 5.004221 4.583207 5.191654 5.512338 4.733738 4.548466 5.522800 4.271121 3.011424 4.871170 4.915597 2.478059 3.402415 0.000000 3.122081 2.064732 4.008199 4.919742 2.598961 5.161399 4.100574 1.096407 2.158094 2.773975 4.189107 6.963619 7.035453 6.229687 5.013349 5.865495 6.730134 4.630583 4.202665 5.924576 4.834422 2.367442 5.982335 5.699034 3.885426 4.747083 1.781210 0.000000 4.782183 2.631619 4.892695 5.428066 3.962429 6.023309 5.229000 2.150365 1.097236 2.167843 2.779523 5.254250 5.290500 5.001183 3.331770 4.120586 5.643306 5.838233 4.693971 6.342270 4.847932 4.139415 6.578483 6.856632 4.572767 6.050465 3.053219 2.491393 0.000000 4.355989 2.601645 4.866287 4.944037 3.945361 5.231517 4.352112 2.140015 1.094746 2.180993 2.821409 3.923060 4.105129 3.382564 2.703805 3.144828 4.120561 5.873533 4.949635 5.920329 4.240692 4.502537 5.562287 6.190364 3.448789 5.059670 2.490635 3.051921 1.748725 0.000000 5.317564 4.052512 6.359659 7.020849 5.000912 7.179222 5.960714 2.742164 2.160159 1.096740 2.149064 6.427121 5.950862 6.083764 3.418124 4.540896 7.083283 7.102261 6.450961 8.058819 6.656854 4.903743 7.789375 7.873396 5.395603 6.438508 3.055771 2.537875 2.525565 3.079181 0.000000 4.969345 4.053041 6.364697 6.673110 5.016138 6.550657 5.232187 2.756839 2.156624 1.097651 2.159541 5.358592 4.883101 4.815141 2.759849 3.630943 5.924170 7.160884 6.661561 7.750083 6.241230 5.246993 6.968875 7.326513 4.499258 5.542497 2.520500 3.119744 3.068783 2.521227 1.762906 0.000000 6.970112 5.106129 7.456996 7.891442 6.401856 8.309414 7.323820 4.205748 2.814868 2.160045 1.096332 5.312604 4.625771 5.577180 2.107057 3.209271 6.703541 8.387995 7.291576 8.830478 7.224765 6.504541 8.736599 9.187085 6.520223 7.949730 4.729397 4.370268 2.598236 3.199224 2.470053 3.064154 0.000000 7.260854 5.849882 8.262608 8.625238 7.021901 8.746937 7.551904 4.673960 3.485009 2.153225 1.096009 5.624673 4.632815 5.751292 2.106229 3.211939 7.082492 9.137415 8.306362 9.645553 8.027225 7.139408 9.123109 9.592796 6.736820 7.957663 4.823183 4.834995 3.774904 3.817386 2.450988 2.472754 1.760714 0.000000 8.325373 7.028795 8.519766 7.747753 8.185937 7.870735 7.519518 7.016389 6.024446 6.433478 5.949455 1.096988 2.147111 2.158858 4.539171 3.416092 2.727495 9.558808 8.574032 8.342526 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215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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|42 H 1S|2S|43 H 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0.91443 0.85351 0.93859 0.14960 0.08861 0.20547 1.17425 0.81425 0.72608 0.59329 0.87533 0.90601 0.89608 0.08187 0.14266 0.15393 1.17446 0.81377 0.74170 0.31407 0.83558 0.93068 0.81089 0.16286 0.05101 0.18917 1.17447 0.81375 0.74276 0.31529 0.82949 0.93479 0.80954 0.16775 0.04342 0.18832 1.17422 0.81433 0.72659 0.67052 0.90609 0.89857 0.91804 0.19045 0.17764 0.21865 0.51580 0.27737 0.51526 0.26449 0.52029 0.26147 0.51631 0.25842 0.52585 0.25760 0.51737 0.27773 0.51698 0.27459 0.51965 0.27796 0.52145 0.26040 0.52052 0.26854 0.52285 0.29846 0.51693 0.27597 0.51708 0.25066 0.51887 0.28134 0.51739 0.27323 0.51374 0.25346 0.51408 0.25026 0.51889 0.28557 0.51715 0.27386 0.51410 0.25186 0.51391 0.25640 0.51988 0.25450 0.51936 0.28525 0.51608 0.27028 0.51576 0.27705 0.51509 0.26926 0.0368 -0.6517 -0.0550 0.6550 -104.6126 -97.2618 -106.6877 0.7120 3.4969 -2.5504 -1.7586 5.5922 -3.8337 0.7120 3.4969 -2.5504 -8.0869 43.9943 1.7584 13.9723 -26.7998 -18.6508 3.6316 1.7835 -0.6059 7.9549 -5673.9746 -2274.1637 -454.8207 -52.1411 70.7568 22.5546 -13.5811 -9.3779 -11.9196 -1276.2026 -1044.5510 -468.9816 -32.9463 7.5067 20.7517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423673 0.000000 2.494171 2.406023 0.000000 2.937058 2.986353 1.547124 0.000000 1.468775 1.459239 1.536299 2.542813 0.000000 2.498829 3.577678 2.537837 1.548065 2.937510 0.000000 1.483830 2.961581 2.928164 2.527795 2.458245 1.538681 0.000000 2.963358 1.477844 3.767371 4.377600 2.459605 4.678966 3.652421 0.000000 4.250861 2.423038 4.816802 5.124693 3.757296 5.509165 4.554758 1.530575 0.000000 5.292024 3.821421 6.223069 6.590106 5.001042 6.814024 5.669753 2.555177 1.544263 0.000000 6.611936 5.003169 7.387517 7.554852 6.310853 7.816610 6.759415 3.945261 2.582614 1.557095 0.000000 6.912005 6.140484 7.647656 6.805469 7.143114 6.575123 5.978627 6.033166 5.103473 5.456883 4.995270 0.000000 7.581967 6.644903 8.487631 7.863724 7.770777 7.684506 6.873569 6.206294 5.068613 4.982142 4.189404 1.557250 0.000000 5.646565 5.314898 6.684007 5.853398 6.103020 5.373160 4.643851 5.244929 4.663744 5.145949 5.123241 1.544574 2.594360 0.000000 6.709091 5.300631 7.563644 7.431481 6.594841 7.541474 6.532441 4.462507 3.088551 2.531468 1.476973 3.618859 2.713031 3.941934 0.000000 6.997915 5.803948 7.892314 7.520978 7.034040 7.495155 6.560047 5.160528 3.888904 3.604057 2.712764 2.537711 1.477043 3.120854 1.236085 0.000000 5.392247 5.344264 6.161386 5.056954 5.892946 4.466780 4.118339 5.669264 5.364417 6.171671 6.342417 2.569735 3.969456 1.543987 5.278095 4.537571 0.000000 2.778840 3.353216 1.106845 2.186722 2.150523 2.825095 3.351905 4.578015 5.773592 7.106470 8.352709 8.600921 9.466809 7.544974 8.562335 8.892650 6.940998 0.000000 3.429954 2.582260 1.104680 2.201697 2.161063 3.507394 3.916002 3.953937 4.845829 6.284997 7.377482 7.989202 8.768053 7.198217 7.667825 8.084900 6.749277 1.790201 0.000000 3.936212 3.982079 2.188189 1.105810 3.499890 2.195951 3.494732 5.417783 6.112037 7.609320 8.515628 7.514776 8.666786 6.644624 8.363640 8.405542 5.687530 2.503534 2.564040 0.000000 3.349367 2.694852 2.176259 1.106474 2.831557 2.182285 2.805583 4.050193 4.486382 5.988598 6.790082 5.932586 6.982799 5.144621 6.591191 6.646823 4.436113 3.092301 2.496131 1.784163 0.000000 2.029447 2.120294 2.213857 3.519514 1.108912 3.900743 3.353160 2.665256 4.118107 5.168867 6.595793 8.036659 8.529102 7.003890 7.088161 7.666902 6.910334 2.457698 2.590047 4.363780 3.880494 0.000000 3.446720 4.337549 3.507572 2.199997 3.938755 1.107721 2.172487 5.386999 5.995338 7.278444 8.117574 6.143916 7.399470 4.977473 7.645603 7.421597 3.829520 3.848349 4.365473 2.564994 2.506189 4.952070 0.000000 2.781766 4.312413 2.825428 2.188902 3.346092 1.107799 2.172755 5.387797 6.389908 7.653476 8.752543 7.614620 8.717835 6.352210 8.541730 8.524674 5.412171 2.662086 3.851476 2.512761 3.098203 4.105121 1.787902 0.000000 2.124194 2.659524 3.343050 2.813012 2.748124 2.185352 1.109384 3.205339 3.783212 4.900257 5.843339 4.919230 5.791483 3.641164 5.504092 5.480717 3.279787 4.036341 4.140979 3.831949 2.636575 3.717742 2.494054 3.094606 0.000000 2.054725 3.927563 3.906620 3.504309 3.356410 2.206524 1.102522 4.365959 5.264512 6.185125 7.268160 6.231989 7.104640 4.768228 6.960771 6.902290 4.248026 4.139419 4.942947 4.363099 3.841838 4.081092 2.574653 2.495080 1.804213 0.000000 2.554035 2.123136 4.094097 4.588775 2.644260 4.515988 3.223507 1.108669 2.189431 2.820533 4.242084 5.937151 6.110553 4.943918 4.592361 5.169362 5.399406 4.771874 4.539288 5.682902 4.389623 2.854855 5.197092 5.154687 2.845850 3.697441 0.000000 3.479937 2.122382 4.107242 5.025585 2.792283 5.436582 4.466730 1.112795 2.196047 2.839596 4.309712 7.070617 7.128746 6.329580 5.118675 5.971398 6.781383 4.782133 4.142164 6.007039 4.816916 2.545623 6.255509 6.013969 4.194170 5.150698 1.800912 0.000000 4.860760 2.641783 4.880012 5.244610 4.060744 5.913640 5.191761 2.164471 1.107469 2.187878 2.859039 5.554257 5.539624 5.327691 3.501395 4.346697 5.930444 5.883673 4.659716 6.119676 4.525640 4.387493 6.407168 6.806000 4.453661 6.029460 3.096566 2.533394 0.000000 4.241968 2.631085 4.854626 4.819642 3.947781 5.078118 4.172402 2.156418 1.106268 2.178385 2.778636 4.048108 4.185327 3.606708 2.709221 3.194384 4.307394 5.860148 4.998438 5.792622 4.062599 4.558234 5.381071 6.055563 3.224338 4.852371 2.520817 3.096341 1.777928 0.000000 5.688533 4.174179 6.514417 7.106841 5.257400 7.431850 6.303146 2.841947 2.188153 1.108786 2.177735 6.552796 6.032803 6.243298 3.461608 4.614606 7.222727 7.330189 6.475369 8.108464 6.584948 5.201087 8.010793 8.194064 5.658152 6.842574 3.224547 2.675952 2.517134 3.097492 0.000000 5.074225 4.112360 6.432592 6.757216 5.088916 6.732074 5.425838 2.757087 2.183841 1.107932 2.181449 5.415329 4.919263 4.900743 2.778108 3.661468 5.987267 7.235154 6.671855 7.828040 6.254295 5.246559 7.178677 7.514726 4.703768 5.755387 2.564834 3.120018 3.101444 2.561524 1.782031 0.000000 7.059632 5.149961 7.473365 7.671175 6.540767 8.138266 7.233841 4.266312 2.822596 2.187656 1.109175 5.409470 4.683092 5.708618 2.122016 3.260390 6.815066 8.477997 7.302209 8.555949 6.843167 6.818191 8.450346 9.097514 6.319447 7.867645 4.804933 4.534340 2.649635 3.104930 2.515804 3.094612 0.000000 7.400150 5.931447 8.334868 8.569890 7.169741 8.765860 7.620394 4.737948 3.526946 2.187695 1.108237 5.721261 4.691891 5.882063 2.120817 3.260322 7.202906 9.258369 8.340886 9.554918 7.845993 7.352618 9.084877 9.666470 6.739756 8.042093 4.921818 4.955934 3.834730 3.810050 2.460506 2.521264 1.775545 0.000000 7.732988 7.115235 8.449174 7.471880 8.041148 7.151311 6.671385 7.085662 6.203046 6.553227 6.042190 1.109172 2.176839 2.180635 4.624590 3.465007 2.808786 9.367661 8.825709 8.092740 6.625999 8.976616 6.574101 8.156274 5.669676 6.835241 6.946282 8.140312 6.638283 5.136641 7.650469 6.469947 6.441873 6.710887 0.000000 6.860821 5.794046 7.235990 6.376376 6.880401 6.382876 5.962850 5.851886 4.852218 5.410739 4.931477 1.107751 2.185678 2.180048 3.677190 2.785981 2.794736 8.241414 7.451729 7.009868 5.406682 7.801632 5.973004 7.466299 4.892140 6.396709 5.950881 6.870504 5.098755 3.800515 6.463174 5.581340 5.129972 5.782930 1.781163 0.000000 8.577036 7.477691 9.311261 8.653465 8.670195 8.574652 7.858614 7.074908 5.825129 5.703304 4.683879 2.188195 1.108478 3.534977 3.251975 2.118079 4.753662 10.324073 9.509040 9.393481 7.709952 9.435244 8.245058 9.631959 6.764219 8.138053 7.079706 7.960014 6.143104 4.983742 6.696748 5.765280 4.997890 5.112915 2.455697 2.530782 0.000000 7.879458 7.221264 9.058800 8.445407 8.244535 8.084944 7.160089 6.673563 5.656697 5.397213 4.682900 2.186763 1.109393 2.828967 3.259158 2.121204 4.264883 9.980475 9.438041 9.288368 7.649463 8.967729 7.784549 9.060749 6.131954 7.226991 6.406376 7.584045 6.272491 4.818986 6.435007 5.117199 5.349518 5.005455 2.516830 3.096998 1.775319 0.000000 4.860218 4.366998 5.970134 5.349999 5.234497 4.980624 4.070290 4.167539 3.597394 4.105422 4.264614 2.173680 2.812389 1.107853 3.277283 2.768616 2.184397 6.859643 6.452392 6.250080 4.647697 6.070231 4.811367 5.973993 3.006572 4.312471 3.883852 5.240132 4.337803 2.576314 5.188876 3.872853 4.885799 5.072771 3.090499 2.533291 3.837731 3.146699 0.000000 6.022803 6.005504 7.381834 6.601497 6.680212 5.917335 5.041141 5.775233 5.284446 5.537166 5.526392 2.177479 2.822606 1.109329 4.329897 3.468676 2.183697 8.165819 7.987977 7.425787 6.006788 7.516034 5.520808 6.800674 4.144035 4.930666 5.288242 6.823658 6.075629 4.313467 6.621318 5.086053 6.260693 6.128163 2.525115 3.092888 3.802051 2.603522 1.775279 0.000000 4.692006 5.112872 5.704130 4.626867 5.407175 3.751248 3.335474 5.481556 5.472753 6.316238 6.729929 3.533594 4.790173 2.202629 5.808046 5.202750 1.105929 6.360482 6.438471 5.296545 4.228162 6.403211 3.126757 4.592304 2.686432 3.284674 5.063656 6.569257 6.140293 4.514562 7.314457 6.013679 7.280926 7.569594 3.818133 3.817046 5.676420 4.953908 2.539914 2.523910 0.000000 6.388872 6.426277 7.101503 5.886322 6.932716 5.238572 5.043878 6.774795 6.424269 7.173972 7.218475 2.829989 4.288883 2.200018 6.039604 5.146184 1.106634 7.837855 7.692907 6.389845 5.294559 7.965057 4.440959 6.109565 4.302413 5.065286 6.490055 7.887140 6.958984 5.348575 8.244848 6.972016 7.680484 8.038151 2.615792 3.142936 4.921740 4.485525 3.111120 2.557964 1.786945 0.000000 5.271528 4.902037 5.591165 4.411379 5.521171 4.120240 4.037954 5.442154 5.107833 6.119486 6.296189 2.844158 4.293310 2.197960 5.332264 4.705367 1.106722 6.435714 6.058504 4.953648 3.659069 6.585768 3.492856 5.142446 3.186327 4.429978 5.377120 6.538205 5.492109 4.061935 7.127065 6.123134 6.602180 7.256973 3.189787 2.616892 4.966838 4.828981 2.541921 3.109349 1.788171 1.786731 0.000000 0.5215630 0.2442290 0.1806069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 11935 NPrTT= 59088 LenC2= 10729 LenP2D= 33583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.10D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.160343054037 -736.290923784331 -0.130580730294 -736.556204426806 -0.265280642474 -736.558122003592 -0.001917576787 -736.561714234083 -0.003592230491 -736.561834623134 -0.000120389050 -736.561863028242 -0.000028405108 -736.561868795999 -0.000005767757 -736.561703716697 0.000165079302 -736.561703793967 -0.000000077270 -736.561703955927 -0.000000161961 -736.561704002356 -0.000000046428 -736.561704017942 -0.000000015586 -736.561704018757 -0.000000000815 -736.561704018794 -0.000000000037 -736.561704018788 0.000000000006 -736.561704019 16 7.337754079677e+02 -4.184195301935e+03 1.479246124609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44746746e-02 -2.56387622e-01 -2.16340049e-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 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009771929 0.026622959 0.015920737 0.001578085 -0.022295323 -0.017862414 0.002397064 -0.004874677 -0.005856508 0.003793259 -0.004916309 -0.004136897 -0.020598287 0.001041109 -0.020245942 -0.002748531 -0.004913544 0.000121624 0.003217701 -0.022166000 0.009199368 0.022770954 0.010819149 0.006119512 -0.004052329 0.001220178 -0.002817431 -0.005643318 -0.002283240 0.000468427 0.004224543 -0.004587532 0.001306830 -0.003807602 -0.001066672 0.002616879 0.000651509 0.006773052 -0.003325457 0.001385018 -0.003651832 -0.003096791 -0.021803976 0.060535220 -0.002304354 0.027135088 -0.058219498 0.003128278 -0.004633280 -0.002158894 0.001295998 -0.004986431 0.005092812 0.001904406 0.001379139 0.004991920 -0.005023618 -0.003714200 -0.004063092 -0.004188657 0.006330626 -0.000742174 -0.002227389 -0.004183873 0.009691866 0.008585734 0.002415459 -0.006789315 0.003125673 -0.006477098 0.000444959 0.003986485 0.009536129 -0.002915697 -0.003672232 -0.001719349 0.004105698 0.006133103 -0.002149764 -0.000185449 0.009212393 -0.004286971 0.011067472 0.002080002 -0.000004253 0.002767122 -0.006771478 0.003977502 -0.006113368 0.001998870 -0.002698346 0.007486589 0.000105165 0.000531508 -0.001348881 0.006554080 0.000547948 0.003006683 -0.007133653 0.005118493 0.004835613 0.003488586 0.002785144 -0.007323280 -0.000195333 -0.001233992 0.001626653 -0.006107373 0.007450928 0.000565203 -0.003280619 0.002241591 -0.001898210 0.007217249 -0.000630475 0.008785480 0.000325835 0.003040866 0.000184423 0.007944289 -0.007230781 -0.002267849 0.002930826 0.002304364 -0.007223270 -0.000636287 -0.002438135 0.000339943 -0.006887915 0.060535220 0.010582973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.576914235315 -736.577000542695 -0.000086307381 -736.577301428241 -0.000300885546 -736.577300663323 0.000000764918 -736.577302013915 -0.000001350592 -736.577302087874 -0.000000073959 -736.577302157976 -0.000000070102 -736.577302164210 -0.000000006234 -736.577302164223 -0.000000000013 -736.577302164240 -0.000000000017 -736.577302164 10 7.325988926952e+02 -4.171303708659e+03 1.473623547301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 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 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 -18.756221 -18.754294 -9.982741 -9.931911 -9.931497 -9.915510 -9.913492 -9.898393 -9.893265 -9.892520 -9.890921 -9.890826 -9.890792 -9.889575 -9.886916 -9.886248 -9.880146 -0.952693 -0.896180 -0.734098 -0.725295 -0.717229 -0.692292 -0.677316 -0.661027 -0.625704 -0.585967 -0.572022 -0.566132 -0.553139 -0.522027 -0.515507 -0.487265 -0.447277 -0.438790 -0.436724 -0.425055 -0.406813 -0.401201 -0.397716 -0.391585 -0.382778 -0.379396 -0.374692 -0.372995 -0.365238 -0.348601 -0.337321 -0.333575 -0.329030 -0.319600 -0.316898 -0.306452 -0.299765 -0.295647 -0.287937 -0.287076 -0.284917 -0.281950 -0.277866 -0.276137 -0.237880 -0.211261 -0.209806 -0.209092 -0.204540 0.022711 0.030655 0.059347 0.065178 0.072780 0.083994 0.088450 0.096512 0.108732 0.114679 0.119754 0.122045 0.124103 0.131000 0.135063 0.139623 0.146854 0.149270 0.150826 0.154255 0.158464 0.162456 0.166671 0.171351 0.177874 0.179646 0.180878 0.183795 0.186069 0.195873 0.200508 0.203586 0.204118 0.205235 0.212606 0.215440 0.220444 0.221684 0.230088 0.237384 0.238876 0.241768 0.249605 0.254439 0.259078 0.273497 0.282197 0.284750 0.289479 0.290349 0.296370 0.304130 0.308195 0.311818 0.316213 0.323423 0.338152 0.346762 0.350645 0.356464 0.370143 0.381379 0.383967 0.393469 0.400982 0.403566 0.413499 0.416657 0.430952 0.435726 0.440894 0.449336 0.456669 0.460237 0.468475 0.477349 0.485833 0.492873 0.498947 0.517799 0.532483 0.540903 0.575591 0.582921 0.602530 0.615980 0.624349 0.650470 0.712632 0.725747 0.774869 0.843363 0.852312 0.869086 0.876332 0.881585 0.896963 0.908193 0.926012 0.927751 0.939639 0.954596 0.967536 0.973396 0.990117 1.000201 1.008546 1.018263 1.026973 1.043164 1.044174 1.074053 1.084582 1.087704 1.108926 1.112215 1.114948 1.119626 1.131256 1.153286 1.166334 1.175842 1.182412 1.184627 1.193661 1.207485 1.214756 1.240762 1.256460 1.290063 1.305106 1.314472 1.343842 1.363588 1.407305 1.423940 1.469176 1.706783 1.833737 22.386912 22.449967 22.523013 22.532803 22.555610 22.594199 22.599715 22.618211 22.646760 22.651496 22.668082 22.668408 22.675927 22.679018 22.877940 41.535740 41.577379 29.117223 29.117452 15.961037 15.958893 15.959014 15.958158 15.958144 15.958610 15.958656 15.946851 15.959321 15.956475 15.957922 15.958318 15.958685 15.956875 15.957617 2.346542 2.638014 1.413556 1.373274 1.449241 1.534584 1.519572 1.510891 1.639176 1.555667 1.497702 1.540553 1.553160 1.297694 1.277377 1.428453 1.175395 1.099207 1.405594 0.989708 1.183594 1.063936 1.101942 1.038982 1.118206 1.169541 1.031015 1.289813 1.201056 1.235718 1.161094 1.214409 1.262362 1.407126 1.111326 1.528438 1.368704 1.344288 1.298690 1.385332 1.221229 1.211934 1.106827 1.390372 2.065024 1.269900 1.875516 1.527188 2.271276 1.425009 1.315987 1.272970 1.770435 1.539509 1.236553 1.219691 1.029741 1.173724 1.196454 1.150472 1.139328 1.065113 1.170300 1.424293 1.053649 1.229989 1.303339 1.451060 1.094095 1.426838 1.448362 1.430947 1.257478 1.356530 1.290625 1.173878 1.191530 1.166248 1.254267 1.307759 1.383150 1.420970 1.225436 1.577289 1.286467 1.320762 1.391743 1.341706 1.398262 1.408877 1.723450 1.590064 1.572556 1.553327 1.220331 1.416329 1.599224 1.495249 1.603798 1.548342 1.391596 1.489931 1.429953 1.402743 1.543965 1.619763 1.424449 1.409316 1.393894 1.927767 1.373086 1.849632 1.663906 1.865956 1.882980 1.782742 2.417519 1.960355 2.256631 2.256961 1.686363 2.205087 2.081045 2.149380 2.299754 2.306685 2.172778 2.016407 1.754818 1.720278 1.702411 1.736547 1.767829 1.594818 1.733255 2.086396 1.913246 2.208737 1.846189 2.405194 2.770767 2.787375 2.962924 2.890127 2.906833 3.391550 2.772131 2.961950 2.931922 3.089541 3.007541 3.085043 2.981404 2.965363 2.986700 2.991482 2.966385 2.968315 2.856925 2.645941 2.725797 2.667896 2.673188 2.608261 2.641194 2.660517 2.750381 2.675834 2.669598 2.741897 2.805508 2.840357 2.779720 2.655932 2.761765 2.772024 2.999554 2.847536 2.923060 2.814890 2.816900 3.037929 2.730718 2.718220 2.940153 2.889048 5.224235 5.172502 57.386284 57.407207 57.407147 57.410364 57.410480 57.401567 57.407429 57.401558 57.388883 57.385488 57.376685 57.375445 57.371540 57.375049 57.445654 105.844068 105.847632 7.325988926952D+02 PT3749.900S 2017-07-29T18:26:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225936 -0.250845 -0.447045 -0.416409 -0.012437 -0.401608 -0.324963 -0.245647 -0.409334 -0.368928 -0.505134 -0.343822 -0.498623 -0.363756 -0.024208 -0.019592 -0.695099 0.206832 0.220249 0.218235 0.225272 0.216550 0.204898 0.208430 0.202390 0.218156 0.210937 0.178693 0.207100 0.232261 0.199791 0.209374 0.232797 0.235657 0.195541 0.208989 0.234047 0.229687 0.225621 0.195386 0.213642 0.207199 0.215652 0.00000 -9.91551 -9.91349 -9.89839 -9.89327 -9.89252 -9.89092 -9.89083 -9.89079 -9.88958 -9.88692 -9.88625 -9.88015 -0.95269 -0.89618 -0.73410 -0.72530 -0.71723 -0.69229 -0.67732 -0.66103 -0.62570 -0.58597 -0.57202 -0.56613 -0.55314 -0.52203 -0.51551 -0.48727 -0.44728 -0.43879 -0.43672 -0.42505 -0.40681 -0.40120 -0.39772 -0.39159 -0.38278 -0.37940 -0.37469 -0.37299 -0.36524 -0.34860 -0.33732 -0.33357 -0.32903 -0.31960 -0.31690 -0.30645 -0.29976 -0.29565 -0.28794 -0.28708 -0.28492 -0.28195 -0.27787 -0.27614 -0.23788 -0.21126 -0.20981 -0.20909 -0.20454 0.02271 0.03066 0.05935 0.06518 0.07278 0.08399 0.08845 0.09651 0.10873 0.11468 0.11975 0.12204 0.12410 0.13100 0.13506 0.13962 0.14685 0.14927 0.15083 0.15426 0.15846 0.16246 0.16667 0.17135 0.17787 0.17965 0.18088 0.18379 0.18607 0.19587 0.20051 0.20359 0.20412 0.20523 0.21261 0.21544 0.22044 0.22168 0.23009 0.23738 0.23888 0.24177 0.24961 0.25444 0.25908 0.27350 0.28220 0.28475 0.28948 0.29035 0.29637 0.30413 0.30819 0.31182 0.31621 0.32342 0.33815 0.34676 0.35064 0.35646 0.37014 0.38138 0.38397 0.39347 0.40098 0.40357 0.41350 0.41666 0.43095 0.43573 0.44089 0.44934 0.45667 0.46024 0.46847 0.47735 0.48583 0.49287 0.49895 0.51780 0.53248 0.54090 0.57559 0.58292 0.60253 0.61598 0.62435 0.65047 0.71263 0.72575 0.77487 0.84336 0.85231 0.86909 0.87633 0.88158 0.89696 0.90819 0.92601 0.92775 0.93964 0.95460 0.96754 0.97340 0.99012 1.00020 1.00855 1.01826 1.02697 1.04316 1.04417 1.07405 1.08458 1.08770 1.10893 1.11222 1.11495 1.11963 1.13126 1.15329 1.16633 1.17584 1.18241 1.18463 1.19366 1.20748 1.21476 1.24076 1.25646 1.29006 1.30511 1.31447 1.34384 1.36359 1.40730 1.42394 1.46918 1.70678 1.83374 22.38691 22.44997 22.52301 22.53280 22.55561 22.59420 22.59971 22.61821 22.64676 22.65150 22.66808 22.66841 22.67593 22.67902 22.87794 41.53574 41.57738 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 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6PZ 18 H 1S 2S 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 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S 1.13242 0.85933 0.94813 0.90126 1.29034 1.02137 1.09343 0.45922 0.22194 0.32279 1.13240 0.85935 0.94221 0.92566 1.01260 1.22509 1.17404 0.20823 0.39947 0.40345 1.17426 0.81421 0.72534 0.62576 0.89703 0.87523 0.90112 0.16814 0.08600 0.15756 1.17429 0.81429 0.72342 0.62266 0.92452 0.85810 0.87572 0.19547 0.09450 0.12318 1.17460 0.81397 0.76348 0.52069 0.77637 0.91354 0.77788 0.05451 0.12380 0.08262 1.17428 0.81428 0.72528 0.61086 0.90550 0.89220 0.86612 0.16878 0.15323 0.07333 1.17442 0.81416 0.74478 0.61828 0.90867 0.72282 0.94848 0.14923 0.05495 0.17745 1.17442 0.81415 0.74353 0.61820 0.83349 0.86029 0.88731 0.04188 0.12941 0.14120 1.17427 0.81419 0.72491 0.61835 0.85579 0.91719 0.89734 0.05403 0.18266 0.15531 1.17432 0.81427 0.72461 0.62390 0.84080 0.90497 0.90154 0.04917 0.16512 0.16766 1.17426 0.81425 0.72610 0.64903 0.88588 0.86433 0.93155 0.10515 0.13715 0.19541 1.17434 0.81426 0.72693 0.61608 0.86224 0.88106 0.89997 0.06219 0.13416 0.16748 1.17426 0.81425 0.72625 0.64889 0.90541 0.84186 0.93475 0.14873 0.08773 0.20038 1.17430 0.81428 0.72448 0.60835 0.86370 0.90052 0.88881 0.07213 0.14947 0.15332 1.17450 0.81385 0.74444 0.34177 0.81768 0.92103 0.80431 0.18108 0.03812 0.19637 1.17451 0.81383 0.74530 0.34230 0.81412 0.92459 0.80170 0.18187 0.02794 0.19954 1.17426 0.81435 0.72428 0.69131 0.89346 0.89318 0.91291 0.17926 0.18643 0.22473 0.51176 0.28642 0.51113 0.27284 0.51563 0.27126 0.51147 0.26507 0.51956 0.27474 0.51192 0.28938 0.51242 0.28087 0.51374 0.27578 0.51763 0.26984 0.51294 0.27373 0.51548 0.30054 0.51229 0.28246 0.51123 0.26197 0.51402 0.28798 0.51277 0.28352 0.50834 0.26451 0.50882 0.25940 0.51388 0.29300 0.51285 0.28396 0.50868 0.26033 0.50834 0.26777 0.51330 0.26845 0.51384 0.29511 0.51200 0.27250 0.51080 0.28191 0.51029 0.27842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250233 -0.282496 -0.424645 -0.406153 -0.001471 -0.383857 -0.313253 -0.243881 -0.394046 -0.366352 -0.483100 -0.338722 -0.482514 -0.349362 -0.033139 -0.025698 -0.694202 0.201818 0.216035 0.213108 0.223460 0.205693 0.198696 0.206711 0.210479 0.212526 0.213336 0.183985 0.205252 0.226796 0.197999 0.203716 0.227153 0.231785 0.193126 0.203184 0.230998 0.223889 0.218244 0.191050 0.215506 0.207294 0.211289 0.00000 7.88352964e-02 -1.74875400e-01 -1.26658142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2004 -0.4445 -0.3219 0.5843 -104.7976 -94.8375 -108.8199 -0.7744 4.0987 -1.2047 -1.9792 7.9808 -6.0016 -0.7744 4.0987 -1.2047 -16.7494 48.2086 -2.9704 10.9199 -14.2537 -16.4118 8.8113 3.4876 2.0681 0.4869 -5281.2945 -2436.6482 -459.0014 -141.4350 20.7315 -31.5020 60.1085 -41.8920 53.8287 -1217.9973 -998.7163 -492.9869 9.2081 -27.4071 -1.1165 0 -736.5773022 7.068E-9 2.077E-5 -1.4715197,5.9335531,-4.4620333,-0.5757338,3.047315,-0.8956304 C01 [X(C15H26O2)] 0.0788353 -0.1748754 -0.1266581 @ 0.000046804 -0.000000432 0.000033814 0.000103399 0.000015022 -0.000029597 0.000003061 0.000021520 0.000013332 -0.000032148 0.000012149 -0.000017991 -0.000120076 -0.000035061 0.000027296 -0.000013954 -0.000004010 0.000036611 0.000026670 -0.000008817 -0.000017761 -0.000038871 -0.000016089 0.000008313 0.000014457 0.000020790 0.000010609 -0.000040671 -0.000010363 0.000001986 0.000031521 -0.000016556 -0.000005036 -0.000018924 -0.000006031 -0.000016287 0.000007469 0.000017188 0.000030383 -0.000016259 -0.000001179 -0.000012906 0.000014246 -0.000034068 -0.000013266 -0.000013285 0.000047041 -0.000026639 0.000023011 0.000019007 0.000009291 0.000018007 -0.000011772 -0.000005290 -0.000006555 -0.000007617 0.000002878 0.000018344 -0.000003362 0.000007168 0.000006510 0.000001068 0.000006407 0.000017454 -0.000010811 -0.000002905 0.000006336 0.000008779 -0.000002116 0.000016923 -0.000006816 -0.000003566 -0.000021376 0.000010358 -0.000002111 -0.000023983 0.000008029 -0.000004400 -0.000005001 0.000003451 -0.000007515 0.000001851 -0.000002210 -0.000006422 0.000010265 0.000000830 -0.000013326 -0.000015537 0.000009715 -0.000004818 0.000002806 -0.000007453 -0.000001055 0.000007707 0.000004100 -0.000006166 -0.000009984 -0.000005814 0.000004122 -0.000014432 -0.000002238 -0.000000093 0.000001391 0.000017707 0.000002795 0.000004126 -0.000001054 -0.000003219 -0.000007549 0.000000144 -0.000000071 0.000003017 -0.000006913 -0.000008891 0.000007721 -0.000012622 0.000005961 0.000003937 -0.000009334 0.000004436 0.000000438 0.000005924 -0.000005901 -0.000002519 0.000002862 0.000009912 0.000003653 -0.000005060 0.000002035 212.15929999999992 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103504 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28963.inp" -scrdir="/scratch/" chk=000103504-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 000103504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000047 0.090983 0.026462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.235261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.5039528174 222 512 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423674 0.000000 2.494171 2.406024 0.000000 2.937057 2.986354 1.547125 0.000000 1.468775 1.459239 1.536299 2.542813 0.000000 2.498829 3.577679 2.537837 1.548066 2.937511 0.000000 1.483829 2.961581 2.928164 2.527795 2.458245 1.538681 0.000000 2.963359 1.477844 3.767372 4.377600 2.459605 4.678967 3.652421 0.000000 4.250861 2.423037 4.816802 5.124693 3.757295 5.509165 4.554757 1.530575 0.000000 5.292025 3.821422 6.223070 6.590107 5.001042 6.814025 5.669753 2.555177 1.544265 0.000000 6.611937 5.003169 7.387518 7.554853 6.310853 7.816611 6.759415 3.945261 2.582614 1.557095 0.000000 6.912004 6.140484 7.647655 6.805469 7.143114 6.575123 5.978627 6.033165 5.103473 5.456883 4.995269 0.000000 7.581967 6.644903 8.487631 7.863723 7.770777 7.684506 6.873569 6.206293 5.068613 4.982143 4.189404 1.557250 0.000000 5.646565 5.314898 6.684007 5.853397 6.103020 5.373160 4.643851 5.244928 4.663743 5.145949 5.123240 1.544574 2.594360 0.000000 6.709091 5.300631 7.563644 7.431481 6.594841 7.541475 6.532441 4.462506 3.088551 2.531467 1.476972 3.618859 2.713032 3.941934 0.000000 6.997915 5.803949 7.892314 7.520978 7.034040 7.495156 6.560048 5.160527 3.888904 3.604057 2.712764 2.537711 1.477043 3.120854 1.236086 0.000000 5.392247 5.344265 6.161387 5.056955 5.892947 4.466781 4.118340 5.669265 5.364417 6.171671 6.342417 2.569735 3.969455 1.543986 5.278095 4.537571 0.000000 2.778840 3.353216 1.106844 2.186722 2.150522 2.825095 3.351905 4.578015 5.773591 7.106470 8.352709 8.600920 9.466809 7.544973 8.562334 8.892650 6.940999 0.000000 3.429954 2.582260 1.104680 2.201697 2.161063 3.507394 3.916002 3.953938 4.845828 6.284997 7.377482 7.989201 8.768052 7.198217 7.667825 8.084900 6.749278 1.790200 0.000000 3.936211 3.982079 2.188189 1.105810 3.499890 2.195952 3.494732 5.417783 6.112036 7.609320 8.515628 7.514776 8.666785 6.644623 8.363640 8.405542 5.687530 2.503534 2.564040 0.000000 3.349366 2.694852 2.176259 1.106474 2.831557 2.182285 2.805582 4.050193 4.486381 5.988599 6.790082 5.932585 6.982799 5.144621 6.591191 6.646823 4.436113 3.092300 2.496131 1.784162 0.000000 2.029447 2.120294 2.213857 3.519515 1.108912 3.900744 3.353160 2.665256 4.118107 5.168867 6.595793 8.036659 8.529102 7.003890 7.088160 7.666903 6.910335 2.457698 2.590047 4.363781 3.880493 0.000000 3.446720 4.337550 3.507572 2.199997 3.938755 1.107721 2.172487 5.386999 5.995337 7.278444 8.117575 6.143916 7.399470 4.977473 7.645604 7.421598 3.829521 3.848349 4.365473 2.564993 2.506189 4.952070 0.000000 2.781765 4.312413 2.825427 2.188902 3.346092 1.107798 2.172754 5.387797 6.389907 7.653476 8.752543 7.614620 8.717834 6.352210 8.541730 8.524674 5.412172 2.662087 3.851476 2.512762 3.098202 4.105121 1.787902 0.000000 2.124194 2.659524 3.343050 2.813012 2.748124 2.185353 1.109384 3.205339 3.783212 4.900257 5.843339 4.919230 5.791483 3.641164 5.504092 5.480717 3.279787 4.036341 4.140979 3.831950 2.636575 3.717741 2.494054 3.094606 0.000000 2.054725 3.927563 3.906621 3.504309 3.356411 2.206524 1.102522 4.365959 5.264512 6.185125 7.268160 6.231989 7.104639 4.768227 6.960771 6.902290 4.248027 4.139420 4.942948 4.363100 3.841838 4.081092 2.574654 2.495080 1.804213 0.000000 2.554035 2.123136 4.094097 4.588775 2.644260 4.515989 3.223507 1.108669 2.189431 2.820534 4.242085 5.937152 6.110554 4.943918 4.592361 5.169362 5.399406 4.771874 4.539288 5.682902 4.389623 2.854855 5.197092 5.154687 2.845850 3.697441 0.000000 3.479937 2.122382 4.107243 5.025585 2.792283 5.436582 4.466730 1.112795 2.196047 2.839596 4.309712 7.070616 7.128745 6.329580 5.118674 5.971398 6.781384 4.782133 4.142164 6.007040 4.816916 2.545623 6.255510 6.013969 4.194170 5.150698 1.800912 0.000000 4.860760 2.641783 4.880012 5.244610 4.060744 5.913641 5.191761 2.164471 1.107469 2.187879 2.859039 5.554256 5.539623 5.327690 3.501394 4.346697 5.930444 5.883672 4.659716 6.119676 4.525640 4.387493 6.407168 6.806000 4.453661 6.029460 3.096566 2.533395 0.000000 4.241968 2.631085 4.854627 4.819643 3.947781 5.078119 4.172402 2.156417 1.106267 2.178386 2.778636 4.048108 4.185327 3.606707 2.709221 3.194385 4.307394 5.860148 4.998438 5.792622 4.062599 4.558234 5.381071 6.055563 3.224338 4.852371 2.520817 3.096341 1.777927 0.000000 5.688533 4.174179 6.514417 7.106841 5.257400 7.431851 6.303146 2.841947 2.188153 1.108786 2.177736 6.552797 6.032803 6.243297 3.461608 4.614606 7.222728 7.330188 6.475368 8.108464 6.584948 5.201087 8.010793 8.194063 5.658152 6.842574 3.224548 2.675951 2.517134 3.097492 0.000000 5.074225 4.112359 6.432593 6.757216 5.088916 6.732074 5.425838 2.757087 2.183841 1.107932 2.181450 5.415329 4.919264 4.900743 2.778109 3.661468 5.987267 7.235153 6.671855 7.828040 6.254295 5.246559 7.178678 7.514726 4.703768 5.755387 2.564834 3.120018 3.101445 2.561524 1.782032 0.000000 7.059632 5.149960 7.473365 7.671175 6.540766 8.138266 7.233841 4.266312 2.822596 2.187656 1.109176 5.409470 4.683093 5.708618 2.122015 3.260391 6.815066 8.477996 7.302208 8.555948 6.843167 6.818191 8.450347 9.097514 6.319447 7.867645 4.804933 4.534340 2.649635 3.104930 2.515804 3.094612 0.000000 7.400151 5.931447 8.334868 8.569890 7.169741 8.765861 7.620394 4.737948 3.526946 2.187694 1.108237 5.721261 4.691892 5.882063 2.120817 3.260322 7.202907 9.258368 8.340885 9.554918 7.845994 7.352617 9.084877 9.666470 6.739756 8.042093 4.921818 4.955934 3.834730 3.810050 2.460507 2.521264 1.775545 0.000000 7.732988 7.115236 8.449175 7.471880 8.041148 7.151312 6.671386 7.085662 6.203046 6.553227 6.042190 1.109172 2.176838 2.180636 4.624590 3.465007 2.808786 9.367661 8.825710 8.092740 6.626000 8.976616 6.574102 8.156275 5.669677 6.835241 6.946283 8.140312 6.638283 5.136641 7.650470 6.469948 6.441874 6.710887 0.000000 6.860821 5.794046 7.235990 6.376376 6.880401 6.382876 5.962849 5.851886 4.852218 5.410739 4.931477 1.107751 2.185678 2.180047 3.677191 2.785982 2.794736 8.241413 7.451729 7.009867 5.406682 7.801632 5.973004 7.466298 4.892140 6.396708 5.950881 6.870504 5.098755 3.800515 6.463174 5.581340 5.129972 5.782931 1.781163 0.000000 8.577036 7.477692 9.311261 8.653465 8.670196 8.574653 7.858614 7.074908 5.825130 5.703304 4.683879 2.188196 1.108479 3.534978 3.251976 2.118079 4.753662 10.324073 9.509040 9.393481 7.709953 9.435245 8.245058 9.631959 6.764219 8.138053 7.079706 7.960014 6.143104 4.983742 6.696748 5.765281 4.997891 5.112915 2.455697 2.530783 0.000000 7.879458 7.221263 9.058799 8.445407 8.244534 8.084944 7.160089 6.673562 5.656697 5.397212 4.682899 2.186764 1.109393 2.828967 3.259158 2.121203 4.264883 9.980474 9.438041 9.288367 7.649463 8.967729 7.784549 9.060749 6.131954 7.226990 6.406376 7.584044 6.272490 4.818985 6.435007 5.117199 5.349518 5.005455 2.516830 3.096998 1.775319 0.000000 4.860218 4.366999 5.970134 5.349999 5.234497 4.980624 4.070290 4.167539 3.597395 4.105423 4.264614 2.173680 2.812388 1.107852 3.277284 2.768616 2.184397 6.859643 6.452392 6.250080 4.647697 6.070231 4.811367 5.973993 3.006572 4.312471 3.883853 5.240133 4.337803 2.576315 5.188877 3.872854 4.885799 5.072772 3.090499 2.533291 3.837731 3.146699 0.000000 6.022803 6.005505 7.381834 6.601497 6.680213 5.917336 5.041141 5.775233 5.284447 5.537167 5.526392 2.177479 2.822606 1.109329 4.329897 3.468676 2.183696 8.165820 7.987977 7.425787 6.006788 7.516034 5.520809 6.800674 4.144036 4.930667 5.288243 6.823658 6.075629 4.313468 6.621319 5.086053 6.260693 6.128163 2.525115 3.092888 3.802051 2.603521 1.775279 0.000000 4.692006 5.112873 5.704130 4.626867 5.407175 3.751248 3.335475 5.481556 5.472753 6.316238 6.729929 3.533593 4.790172 2.202628 5.808046 5.202750 1.105929 6.360482 6.438471 5.296545 4.228162 6.403211 3.126758 4.592304 2.686432 3.284674 5.063657 6.569257 6.140292 4.514562 7.314457 6.013679 7.280925 7.569593 3.818133 3.817045 5.676419 4.953907 2.539913 2.523910 0.000000 6.388872 6.426278 7.101503 5.886321 6.932716 5.238572 5.043878 6.774794 6.424269 7.173973 7.218476 2.829989 4.288883 2.200019 6.039605 5.146184 1.106633 7.837855 7.692907 6.389845 5.294559 7.965057 4.440959 6.109565 4.302413 5.065286 6.490056 7.887140 6.958983 5.348576 8.244848 6.972017 7.680485 8.038152 2.615793 3.142936 4.921741 4.485525 3.111119 2.557964 1.786944 0.000000 5.271528 4.902037 5.591165 4.411379 5.521172 4.120241 4.037955 5.442154 5.107832 6.119487 6.296189 2.844157 4.293309 2.197959 5.332264 4.705367 1.106723 6.435714 6.058504 4.953648 3.659069 6.585768 3.492857 5.142446 3.186328 4.429978 5.377121 6.538205 5.492109 4.061935 7.127065 6.123134 6.602180 7.256973 3.189787 2.616891 4.966837 4.828981 2.541921 3.109349 1.788171 1.786732 0.000000 C15H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,12,13,16,15,11,10,4,9,6,3,8,7,5,2,1/CRV:5.2,6.2/rA:43OOCCCCCCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s9;s10;;s12;s12;s11;s13s15;s14;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5215630 0.2442290 0.1806069 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= 11935 NPrTT= 59088 LenC2= 10729 LenP2D= 33583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.10D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.208655623254 -736.323500337389 -0.114844714135 -736.569349609889 -0.245849272500 -736.571774323099 -0.002424713209 -736.576910398046 -0.005136074947 -736.577064010147 -0.000153612101 -736.577083744710 -0.000019734563 -736.577091169847 -0.000007425137 -736.577284389953 -0.000193220106 -736.577284307784 0.000000082169 -736.577284662303 -0.000000354519 -736.577284703512 -0.000000041209 -736.577284745781 -0.000000042269 -736.577284746920 -0.000000001139 -736.577284746939 -0.000000000019 -736.577284746911 0.000000000028 -736.577284747 16 7.325989759028e+02 -4.171303769883e+03 1.473623556416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924994. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.03D+02 6.41D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.71D+01 1.31D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D-01 2.14D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.62D-05 2.66D-04. 52 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.04D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.53D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 571 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.774 -2.250 188.254 -1.208 0.596 129.710 242.226 -22.165 306.807 1.792 3.389 222.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3218.500S 2017-07-29T18:39:55.000+02:00 -18.75621 -18.75429 -9.98274 -9.93191 -9.93150 -9.91551 -9.91349 -9.89839 -9.89326 -9.89253 -9.89093 -9.89083 -9.89079 -9.88957 -9.88691 -9.88625 -9.88015 -0.95269 -0.89618 -0.73410 -0.72530 -0.71723 -0.69229 -0.67732 -0.66103 -0.62570 -0.58597 -0.57202 -0.56613 -0.55314 -0.52203 -0.51551 -0.48726 -0.44728 -0.43879 -0.43672 -0.42506 -0.40681 -0.40120 -0.39772 -0.39159 -0.38278 -0.37940 -0.37469 -0.37300 -0.36524 -0.34860 -0.33732 -0.33358 -0.32903 -0.31960 -0.31690 -0.30645 -0.29976 -0.29565 -0.28794 -0.28708 -0.28492 -0.28195 -0.27787 -0.27614 -0.23788 -0.21126 -0.20980 -0.20909 -0.20454 0.02271 0.03065 0.05934 0.06519 0.07278 0.08399 0.08845 0.09651 0.10873 0.11468 0.11975 0.12204 0.12410 0.13100 0.13507 0.13962 0.14685 0.14927 0.15083 0.15425 0.15846 0.16245 0.16667 0.17135 0.17788 0.17965 0.18088 0.18379 0.18607 0.19587 0.20050 0.20358 0.20412 0.20523 0.21261 0.21544 0.22044 0.22168 0.23008 0.23738 0.23888 0.24177 0.24960 0.25444 0.25908 0.27349 0.28220 0.28475 0.28948 0.29034 0.29637 0.30413 0.30819 0.31181 0.31621 0.32342 0.33814 0.34676 0.35064 0.35647 0.37014 0.38138 0.38397 0.39347 0.40099 0.40357 0.41350 0.41666 0.43096 0.43573 0.44089 0.44934 0.45667 0.46024 0.46848 0.47735 0.48583 0.49286 0.49895 0.51780 0.53249 0.54091 0.57560 0.58292 0.60255 0.61598 0.62433 0.65049 0.71263 0.72574 0.77487 0.84336 0.85230 0.86909 0.87633 0.88158 0.89696 0.90819 0.92602 0.92775 0.93963 0.95459 0.96753 0.97340 0.99010 1.00020 1.00855 1.01825 1.02698 1.04317 1.04417 1.07406 1.08458 1.08771 1.10893 1.11221 1.11495 1.11963 1.13126 1.15329 1.16633 1.17584 1.18242 1.18462 1.19366 1.20749 1.21476 1.24077 1.25646 1.29007 1.30510 1.31448 1.34384 1.36359 1.40729 1.42394 1.46918 1.70678 1.83375 22.38691 22.44997 22.52301 22.53280 22.55561 22.59420 22.59971 22.61821 22.64676 22.65149 22.66808 22.66841 22.67593 22.67902 22.87793 41.53575 41.57739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250298 -0.282527 -0.424812 -0.406184 -0.001181 -0.383687 -0.313292 -0.244037 -0.393987 -0.366383 -0.483110 -0.338696 -0.482563 -0.349315 -0.033101 -0.025728 -0.694276 0.201850 0.216063 0.213113 0.223438 0.205672 0.198664 0.206666 0.210484 0.212526 0.213363 0.183999 0.205245 0.226795 0.198015 0.203728 0.227154 0.231791 0.193120 0.203175 0.231007 0.223903 0.218234 0.191037 0.215520 0.207314 0.211303 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 O O C C C C C C C C C C C C C C C -0.250298 -0.282527 -0.006899 0.030367 0.204492 0.021643 0.109717 0.153325 0.038053 0.035359 -0.024165 0.057598 -0.027654 0.059956 -0.033101 -0.025728 -0.060138 0.00000 -7.26433563e-02 1.67407797e-01 -1.39717574e-01 1.76773932e+02 -2.24999360e+00 1.88253903e+02 -1.20777684e+00 5.96021308e-01 1.29710296e+02 -7.5276 -0.0006 0.0002 0.0007 3.8150 6.9981 10.7327 18.4367 24.3740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2065 17.6979 24.1920 43.2017 58.9201 67.8714 78.5060 98.4188 120.8243 134.8003 155.5484 160.3689 191.5232 225.9805 235.5626 249.9555 261.9971 265.8295 308.0195 333.2102 368.2335 383.5222 404.9916 427.4514 491.7695 509.9261 537.0743 558.2032 663.8111 674.3698 745.5917 763.7050 768.2764 797.5308 809.1915 836.8021 845.8354 856.5452 868.3861 878.1789 889.7401 927.7490 939.0742 954.1283 981.2219 1002.2924 1007.8396 1027.6750 1051.9475 1056.7783 1067.6631 1081.7328 1096.3709 1100.7370 1107.1354 1109.4969 1121.4118 1158.9029 1166.4421 1172.6214 1182.5794 1202.2957 1209.1365 1231.4522 1253.5721 1256.4664 1270.0617 1275.6373 1280.4216 1286.8818 1299.3388 1305.4823 1317.9752 1323.4811 1326.0113 1341.9914 1345.6792 1351.0259 1354.2908 1356.3714 1363.1139 1386.0286 1387.5449 1447.2645 1454.9498 1457.0294 1457.5059 1459.1650 1461.5834 1466.0438 1470.0534 1474.4948 1477.6756 1478.3524 1485.6335 1494.2936 2272.4251 2934.5466 2962.7460 2965.7348 2967.3136 2970.1525 2975.2433 2975.4060 2975.9099 2981.1705 2987.0376 2990.8086 2995.2547 3007.1543 3008.1353 3010.0673 3014.8727 3016.2337 3029.9841 3040.2687 3042.3479 3056.1478 3061.9650 3066.2085 3067.8490 3071.1279 3078.3270 3.6070 2.9414 4.3689 4.2083 2.5725 3.5725 1.9901 1.8309 3.1386 3.3934 2.9825 2.4145 3.0951 3.8757 1.1453 2.2685 2.3399 2.5032 3.2049 2.2225 3.0913 3.8129 3.0688 3.7384 3.1874 2.3718 3.5581 3.2200 3.1051 2.2337 1.1601 1.3042 3.2245 1.8756 1.8798 1.5551 2.5859 1.8266 1.8449 2.4021 1.4102 1.3705 1.6476 2.9454 3.4082 2.8348 2.4600 2.8782 2.0264 2.4326 2.3846 2.5437 1.5677 1.8844 1.9690 2.0402 2.1000 1.9388 1.4119 1.2902 1.4806 1.2525 1.3217 1.3201 1.2338 1.2732 1.2203 1.1306 1.1953 1.1466 1.2471 1.3198 1.3046 1.4672 1.2290 1.3836 1.4622 1.4446 1.4755 1.5359 1.2816 1.2153 1.4714 1.0897 1.0855 1.0880 1.0878 1.0861 1.0741 1.0759 1.0844 1.0707 1.0882 1.0447 1.0790 1.0879 11.6843 1.0617 1.0588 1.0589 1.0469 1.0493 1.0649 1.0619 1.0615 1.0597 1.0798 1.0622 1.0608 1.0778 1.0870 1.0980 1.0986 1.0986 1.1013 1.1004 1.1033 1.1012 1.1046 1.0990 1.1012 1.1024 1.1009 0.0002 0.0005 0.0015 0.0046 0.0053 0.0097 0.0072 0.0104 0.0270 0.0363 0.0425 0.0366 0.0669 0.1166 0.0374 0.0835 0.0946 0.1042 0.1791 0.1454 0.2470 0.3304 0.2966 0.4025 0.4542 0.3634 0.6047 0.5911 0.8062 0.5985 0.3800 0.4482 1.1214 0.7029 0.7252 0.6416 1.0900 0.7896 0.8197 1.0915 0.6577 0.6950 0.8561 1.5798 1.9334 1.6779 1.4722 1.7910 1.3212 1.6006 1.6016 1.7537 1.1103 1.3452 1.4220 1.4797 1.5560 1.5342 1.1319 1.0453 1.2200 1.0667 1.1385 1.1795 1.1423 1.1842 1.1598 1.0840 1.1546 1.1188 1.2405 1.3252 1.3352 1.5142 1.2732 1.4682 1.5601 1.5536 1.5945 1.6648 1.4030 1.3755 1.6691 1.3448 1.3538 1.3608 1.3615 1.3625 1.3518 1.3624 1.3807 1.3715 1.3999 1.3452 1.4032 1.4312 35.5494 5.3869 5.4758 5.4874 5.4313 5.4537 5.5538 5.5389 5.5389 5.5491 5.6767 5.5978 5.6075 5.7422 5.7951 5.8614 5.8832 5.8889 5.9570 5.9926 6.0166 6.0597 6.1019 6.0875 6.1061 6.1260 6.1465 0.0697 0.0316 0.0596 0.2052 0.1340 0.4137 0.5644 0.8335 0.5989 4.3155 4.7762 1.4385 8.7043 0.5117 1.0142 2.9591 2.1388 5.7683 4.6706 5.9735 1.2821 9.6833 1.6733 2.2021 2.5093 0.8697 4.2844 1.8668 0.6225 0.2238 13.2206 9.2408 18.1600 15.5437 0.0113 2.6955 11.8393 2.9361 19.6180 43.2130 2.8825 8.3506 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