Gaussian 09 GINC-KIMIK2133 CBGUSER 000069350 EM64L-G09RevD.01 3-Jun-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29953.inp" -scrdir="/scratch/" chk=000069350.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069350 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 10 21 22 11 23 24 8 9 25 26 12 27 28 13 29 30 15 31 32 33 34 14 35 36 16 37 38 39 40 41 42 43 44 1.4313 1.3661 1.2233 1.5303 1.5314 1.0974 1.0969 1.5281 1.096 1.0967 1.5292 1.0975 1.097 1.522 1.0961 1.0964 1.5319 1.53 1.0967 1.0959 1.5287 1.0968 1.0966 1.5285 1.0969 1.0969 1.5212 1.0959 1.0962 1.0953 1.0961 1.5128 1.0956 1.0963 1.5203 1.0962 1.0964 1.0946 1.0945 1.0948 1.0948 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 10 10 21 4 4 4 11 11 23 8 8 8 9 9 25 7 7 7 12 12 27 7 7 7 13 13 29 5 5 5 15 15 31 1 1 1 6 6 33 8 8 8 14 14 35 9 9 9 16 16 37 1 1 2 10 10 10 39 39 40 13 13 13 42 42 43 1 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 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 6 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 2 12 12 39 40 41 40 41 41 42 43 44 43 44 44 115.5123 113.4211 109.0127 109.4515 108.899 109.0551 106.7869 111.2179 109.0715 109.3219 110.2712 109.7552 107.1069 113.4307 108.7857 109.183 109.0554 109.4244 106.7429 111.6614 109.7599 109.0041 108.9976 109.8724 107.4521 111.247 109.5109 110.2649 109.6976 108.9072 107.1207 112.4491 109.3997 109.4767 108.6822 109.9408 106.7235 111.3274 109.6283 109.5102 109.4404 109.6796 107.1616 111.3646 109.77 109.7854 109.4531 109.0953 107.2796 108.8589 107.4083 111.7069 110.5325 111.3085 106.9486 113.1943 110.5345 109.7743 108.1406 107.9244 107.0508 111.4924 109.8802 109.8185 109.112 109.1903 107.2464 125.8581 108.9485 125.1787 110.9966 110.2413 111.0118 108.0963 108.3255 108.0635 110.9573 110.2596 111.033 108.065 108.3296 108.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 35 35 36 36 9 9 9 37 37 37 38 38 38 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 33 34 2 12 6 19 20 6 19 20 6 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 15 31 32 15 31 32 15 31 32 1 33 34 1 33 34 1 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 35 36 14 35 36 14 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 42 43 44 42 43 44 42 43 44 -89.9907 150.305 33.3276 -0.0087 178.6509 -179.0428 -57.2084 59.6017 -57.5351 64.2993 -178.8905 58.9306 -179.235 -62.4248 176.9586 55.4076 -60.7292 55.3872 -66.1638 177.6994 -60.7945 177.6545 61.5177 -178.2854 -57.2978 60.1386 60.5805 -178.4319 -60.9954 -57.1835 63.8041 -178.7595 -177.0562 61.5705 -56.1229 -55.6562 -177.0295 65.2771 60.7656 -60.6076 -178.3011 -60.6387 57.1056 175.8053 177.9311 -64.3245 54.3751 60.4337 178.1781 -63.1223 178.8511 -60.2887 56.3352 -59.72 61.1401 177.7641 57.9094 178.7696 -64.6065 -178.8493 -57.6121 59.6924 59.8309 -178.9318 -61.6274 -57.1142 64.123 -178.5725 -59.6376 178.8819 61.0163 179.0912 57.6107 -60.255 62.6162 -58.8643 -176.7299 -178.6586 -57.5563 60.1822 59.9945 -178.9032 -61.1647 -57.2991 63.8033 -178.4582 -60.0911 -179.8353 60.4517 61.4666 -58.2776 -177.9906 178.5724 58.8282 -60.8848 -56.2738 122.3971 66.5435 -114.7855 -177.9716 0.6994 -60.3204 179.9879 60.2154 178.1304 58.4387 -61.3338 61.2041 -58.4876 -178.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10533 LenP2D= 33110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.67D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00300 0.00345 0.00359 0.00373 0.00388 0.00436 0.00464 0.00472 0.00486 0.00595 0.00685 0.01090 0.02497 0.03426 0.03458 0.03469 0.03488 0.03499 0.03522 0.03536 0.03569 0.03999 0.04237 0.04772 0.04802 0.04811 0.04816 0.04827 0.04837 0.04863 0.04867 0.04878 0.05173 0.05348 0.05536 0.05540 0.05574 0.05609 0.05628 0.07707 0.08389 0.08396 0.08421 0.08437 0.08439 0.08452 0.08463 0.08488 0.08596 0.09558 0.11756 0.12250 0.12253 0.12271 0.12274 0.12286 0.12298 0.12317 0.12363 0.12463 0.13203 0.13943 0.15940 0.15975 0.15999 0.16002 0.16006 0.16102 0.20591 0.21435 0.21735 0.21905 0.21907 0.21908 0.21982 0.22123 0.22282 0.22845 0.24605 0.25390 0.26373 0.29214 0.29314 0.29354 0.29435 0.29522 0.29603 0.29646 0.29933 0.30291 0.30322 0.30942 0.31357 0.33838 0.33959 0.33995 0.34015 0.34021 0.34031 0.34036 0.34050 0.34052 0.34057 0.34069 0.34076 0.34093 0.34101 0.34110 0.34116 0.34134 0.34140 0.34159 0.34202 0.34215 0.34259 0.34267 0.34288 0.34294 0.34302 0.34317 0.35854 0.38446 0.49520 0.52236 0.89763 RFO step: Lambda=-1.13010659D-08. 1 2 3 0.00359759 0.00000643 0.00000000 0.00000268 0.00000001 0.00000001 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 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 2.82851 2.64699 2.36807 2.91962 2.92035 2.09926 2.09811 2.92007 2.09393 2.09771 2.92080 2.09912 2.09823 2.90235 2.09731 2.09193 2.91977 2.92013 2.09693 2.09730 2.93399 2.09425 2.09053 2.92145 2.09905 2.09821 2.91753 2.09616 2.09679 2.08424 2.08728 2.87576 2.09214 2.08568 2.91781 2.09580 2.09710 2.09114 2.08927 2.09158 2.09185 2.08926 2.09102 2.03516 1.97580 1.90346 1.91448 1.90257 1.91074 1.85267 1.97003 1.90675 1.91267 1.90212 1.91332 1.85538 1.97852 1.90295 1.91210 1.90410 1.90822 1.85377 1.98760 1.91662 1.92209 1.87876 1.89643 1.85737 1.97040 1.91425 1.90862 1.91344 1.90019 1.85319 1.97906 1.91146 1.91252 1.89198 1.89757 1.86789 1.97657 1.90525 1.91227 1.90435 1.90740 1.85398 1.97279 1.90635 1.90351 1.91304 1.91002 1.85436 1.93452 1.80548 1.89431 1.95485 1.94068 1.92886 1.97241 1.90733 1.93725 1.88876 1.86990 1.88555 1.97115 1.90652 1.90280 1.91425 1.91091 1.85452 2.14721 1.93180 2.20417 1.93889 1.94681 1.93509 1.88122 1.87851 1.88052 1.93514 1.94741 1.93780 1.88115 1.87781 1.88176 -1.45017 2.73489 0.68585 -0.07678 3.06855 -3.06812 -0.94896 1.07732 -0.94688 1.17228 -3.08462 1.07532 -3.08871 -1.06242 3.12030 0.99564 -1.02626 0.99855 -1.12610 3.13518 -1.02107 3.13746 1.11556 3.04330 -1.13172 0.90813 0.92152 3.02970 -1.21364 -1.10251 1.00566 3.04551 -3.11229 1.03621 -0.98352 -0.98828 -3.12296 1.14050 1.03212 -1.10256 -3.12229 -1.04155 0.96511 3.13284 3.11243 -1.16410 1.00363 1.10766 3.11432 -1.00114 3.09297 -1.07458 0.96941 -1.05092 1.06471 3.10870 0.97470 3.09033 -1.14887 -3.10555 -0.98023 1.04330 1.03789 -3.11998 -1.09645 -0.98251 1.14280 -3.11685 -1.05382 3.12522 1.04740 3.10284 0.99869 -1.07913 1.07809 -1.02606 -3.10388 3.12815 -1.01979 0.99985 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0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00014 0.00009 0.00009 0.00030 0.00044 0.00022 0.00026 0.00023 0.00025 0.00029 0.00026 0.00023 0.00027 0.00024 0.00022 0.00020 0.00021 0.00022 0.00020 0.00021 0.00022 0.00020 0.00021 0.00020 0.00014 0.00013 0.00018 0.00012 0.00011 0.00019 0.00013 0.00013 -0.00011 -0.00009 -0.00008 -0.00009 -0.00007 -0.00006 -0.00011 -0.00009 -0.00008 0.00023 0.00033 0.00022 0.00027 0.00037 0.00026 0.00030 0.00040 0.00030 -0.00007 -0.00003 -0.00006 -0.00010 -0.00006 -0.00009 -0.00008 -0.00004 -0.00008 0.00058 0.00059 0.00056 0.00061 0.00063 0.00060 0.00060 0.00061 0.00058 -0.00038 -0.00030 -0.00027 -0.00041 -0.00033 -0.00031 -0.00038 -0.00030 -0.00028 0.00035 0.00037 0.00036 0.00033 0.00034 0.00034 0.00037 0.00039 0.00038 0.00005 0.00007 0.00003 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00022 0.00036 0.00013 0.00027 0.00013 0.00027 0.00070 0.00067 0.00067 0.00067 0.00065 0.00064 0.00067 0.00064 0.00064 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00008 0.00001 -0.00001 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00008 0.00004 0.00002 -0.00005 -0.00001 0.00013 0.00000 0.00005 -0.00008 -0.00004 -0.00009 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00030 0.00048 0.00029 0.00026 0.00025 0.00027 0.00025 0.00024 0.00024 0.00022 0.00021 -0.00019 -0.00018 -0.00018 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00013 -0.00019 -0.00015 -0.00016 -0.00014 -0.00010 -0.00011 -0.00018 -0.00014 -0.00015 0.00028 0.00025 0.00025 0.00026 0.00023 0.00024 0.00024 0.00021 0.00021 0.00049 0.00045 0.00041 0.00044 0.00040 0.00036 0.00048 0.00045 0.00041 -0.00004 -0.00008 -0.00012 -0.00008 -0.00011 -0.00015 -0.00005 -0.00009 -0.00012 -0.00009 -0.00006 -0.00008 -0.00008 -0.00005 -0.00006 -0.00009 -0.00006 -0.00008 -0.00053 -0.00052 -0.00045 -0.00049 -0.00048 -0.00041 -0.00047 -0.00047 -0.00039 0.00025 0.00024 0.00024 0.00022 0.00021 0.00021 0.00024 0.00023 0.00023 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00099 0.00117 0.00102 0.00121 0.00087 0.00105 0.00077 0.00077 0.00075 0.00079 0.00079 0.00077 0.00077 0.00078 0.00076 -0.00014 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00002 -0.00007 -0.00002 0.00001 0.00006 0.00005 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00017 -0.00003 0.00001 -0.00009 -0.00007 0.00000 -0.00013 0.00002 0.00005 0.00002 0.00006 0.00000 0.00013 -0.00005 -0.00003 -0.00004 0.00000 -0.00002 0.00010 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00019 -0.00004 0.00004 0.00000 -0.00015 -0.00002 0.00019 -0.00008 0.00008 -0.00012 0.00000 -0.00008 -0.00006 0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00016 0.00009 0.00011 0.00061 0.00092 0.00051 0.00052 0.00048 0.00052 0.00054 0.00050 0.00047 0.00049 0.00044 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00017 0.00016 0.00017 0.00017 0.00016 0.00018 0.00013 0.00012 0.00014 0.00071 0.00078 0.00063 0.00071 0.00077 0.00062 0.00079 0.00085 0.00071 -0.00011 -0.00011 -0.00018 -0.00017 -0.00017 -0.00024 -0.00013 -0.00013 -0.00020 0.00048 0.00053 0.00048 0.00054 0.00058 0.00054 0.00050 0.00055 0.00050 -0.00091 -0.00082 -0.00073 -0.00090 -0.00081 -0.00072 -0.00085 -0.00077 -0.00067 0.00060 0.00061 0.00060 0.00055 0.00055 0.00055 0.00061 0.00062 0.00061 0.00005 0.00006 0.00003 0.00006 0.00007 0.00004 0.00006 0.00006 0.00004 0.00121 0.00154 0.00115 0.00147 0.00100 0.00132 0.00147 0.00145 0.00142 0.00146 0.00144 0.00141 0.00144 0.00142 0.00139 2.82837 2.64703 2.36808 2.91962 2.92033 2.09926 2.09811 2.92004 2.09394 2.09772 2.92080 2.09912 2.09823 2.90237 2.09733 2.09192 2.91977 2.92012 2.09692 2.09731 2.93397 2.09424 2.09053 2.92146 2.09905 2.09821 2.91754 2.09616 2.09677 2.08423 2.08730 2.87570 2.09216 2.08568 2.91780 2.09580 2.09710 2.09114 2.08927 2.09157 2.09185 2.08926 2.09101 2.03520 1.97585 1.90340 1.91450 1.90260 1.91073 1.85265 1.96997 1.90673 1.91268 1.90218 1.91337 1.85534 1.97854 1.90295 1.91213 1.90410 1.90820 1.85375 1.98777 1.91659 1.92209 1.87867 1.89636 1.85736 1.97027 1.91427 1.90867 1.91345 1.90025 1.85319 1.97919 1.91141 1.91249 1.89195 1.89757 1.86787 1.97667 1.90524 1.91224 1.90434 1.90736 1.85395 1.97276 1.90637 1.90351 1.91305 1.91004 1.85434 1.93471 1.80543 1.89436 1.95485 1.94052 1.92884 1.97260 1.90726 1.93732 1.88864 1.86990 1.88548 1.97109 1.90655 1.90280 1.91428 1.91094 1.85451 2.14720 1.93181 2.20417 1.93885 1.94682 1.93506 1.88123 1.87853 1.88055 1.93509 1.94743 1.93782 1.88118 1.87779 1.88176 -1.45002 2.73498 0.68597 -0.07617 3.06947 -3.06762 -0.94844 1.07780 -0.94635 1.17282 -3.08412 1.07579 -3.08822 -1.06198 3.12032 0.99566 -1.02623 0.99861 -1.12606 3.13524 -1.02100 3.13752 1.11564 3.04330 -1.13173 0.90810 0.92156 3.02971 -1.21364 -1.10250 1.00565 3.04548 -3.11212 1.03637 -0.98334 -0.98810 -3.12280 1.14068 1.03225 -1.10244 -3.12216 -1.04083 0.96589 3.13347 3.11313 -1.16333 1.00425 1.10845 3.11518 -1.00043 3.09286 -1.07469 0.96923 -1.05109 1.06455 3.10846 0.97457 3.09020 -1.14906 -3.10506 -0.97970 1.04378 1.03842 -3.11940 -1.09591 -0.98201 1.14335 -3.11635 -1.05472 3.12440 1.04668 3.10194 0.99787 -1.07985 1.07723 -1.02683 -3.10455 3.12875 -1.01918 1.00045 1.00288 3.13814 -1.12542 -1.01738 1.11788 3.13750 -1.04047 -3.13978 1.04755 1.09048 -1.00882 -3.10469 3.11760 1.01830 -1.07756 -0.96031 2.18549 1.15433 -1.98305 -3.09976 0.04604 -1.04774 3.13837 1.03869 3.10452 1.00744 -1.09224 1.07598 -1.02111 -3.12079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.016674 0.003598 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.153131e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 10 21 22 11 23 24 8 9 25 26 12 27 28 13 29 30 15 31 32 33 34 14 35 36 16 37 38 39 40 41 42 43 44 1.4968 1.4007 1.2531 1.545 1.5454 1.1109 1.1103 1.5452 1.1081 1.1101 1.5456 1.1108 1.1103 1.5359 1.1098 1.107 1.5451 1.5453 1.1096 1.1098 1.5526 1.1082 1.1063 1.546 1.1108 1.1103 1.5439 1.1092 1.1096 1.1029 1.1045 1.5218 1.1071 1.1037 1.544 1.1091 1.1097 1.1066 1.1056 1.1068 1.107 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 10 10 21 4 4 4 11 11 23 8 8 8 9 9 25 7 7 7 12 12 27 7 7 7 13 13 29 5 5 5 15 15 31 1 1 1 6 6 33 8 8 8 14 14 35 9 9 9 16 16 37 1 1 2 10 10 10 39 39 40 13 13 13 42 42 43 1 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 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 6 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 2 12 12 39 40 41 40 41 41 42 43 44 43 44 44 116.6059 113.2049 109.0603 109.6918 109.0094 109.4774 106.1504 112.8745 109.2486 109.5879 108.9836 109.6253 106.3053 113.361 109.0309 109.5551 109.0971 109.3332 106.2133 113.8811 109.8143 110.1274 107.6451 108.6575 106.4192 112.8958 109.6784 109.3558 109.6319 108.8731 106.1802 113.3918 109.5185 109.5791 108.4027 108.7227 107.0222 113.249 109.1625 109.5648 109.1114 109.2861 106.2251 113.0325 109.2257 109.0632 109.6091 109.436 106.2468 110.8401 103.4462 108.5361 112.0047 111.1925 110.5156 113.0107 109.2821 110.9961 108.2181 107.1374 108.0343 112.9388 109.2357 109.0226 109.6784 109.487 106.2564 123.0261 110.684 126.2896 111.0904 111.544 110.8727 107.786 107.6306 107.7458 110.8751 111.5785 111.0278 107.7818 107.5905 107.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 35 35 36 36 9 9 9 37 37 37 38 38 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 33 34 2 12 6 19 20 6 19 20 6 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 15 31 32 15 31 32 15 31 32 1 33 34 1 33 34 1 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 35 36 14 35 36 14 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 42 43 44 42 43 44 42 43 -83.0888 156.6978 39.2964 -4.3993 175.8147 -175.7904 -54.3716 61.7261 -54.2522 67.1666 -176.7357 61.6112 -176.97 -60.8722 178.7798 57.0458 -58.8004 57.2129 -64.521 179.6328 -58.5029 179.7631 63.9169 174.368 -64.8425 52.0323 52.7993 173.5888 -69.5365 -63.1694 57.62 174.4948 -178.321 59.3706 -56.3513 -56.6241 -178.9325 65.3456 59.1361 -63.1723 -178.8942 -59.6762 55.297 179.4985 178.3289 -66.6979 57.5036 63.4644 178.4376 -57.3609 177.2144 -61.5691 55.5429 -60.213 61.0035 178.1155 55.8464 177.0629 -65.8251 -177.9349 -56.1632 59.7766 59.4665 -178.7618 -62.822 -56.2939 65.4777 -178.5824 -60.3792 179.0619 60.0117 177.7795 57.2205 -61.8297 61.7699 -58.789 -177.8392 179.2299 -58.4294 57.287 57.4296 179.7702 -64.5133 -58.3265 64.0142 179.7306 -59.6177 -179.8991 60.0184 62.4761 -57.8054 -177.8879 178.6221 58.3406 -61.7419 -55.0909 125.1317 66.0724 -113.705 -177.6604 2.5622 -60.115 179.7322 59.431 177.7925 57.6397 -62.6615 61.5663 -58.5865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306645 0.000000 4.322427 5.456320 0.000000 2.908786 4.415588 1.530301 0.000000 5.302709 6.692102 1.531392 2.559295 0.000000 2.402786 3.331987 2.523798 1.528100 3.905631 0.000000 3.476543 3.672179 4.785015 4.204535 5.306310 4.344152 0.000000 2.858978 3.525606 5.362593 4.390562 5.860783 4.509220 1.531922 0.000000 4.584299 5.139826 4.800699 4.548578 4.884887 5.124008 1.529973 2.527121 0.000000 6.685289 7.825436 2.558515 3.927538 1.529199 5.081177 6.268430 7.056894 5.665474 0.000000 1.431293 2.715834 3.880631 2.523598 5.082475 1.521999 4.515695 4.194416 5.538391 6.407002 0.000000 2.344618 2.432569 5.905010 4.741677 6.697827 4.383607 2.544027 1.528661 3.897103 7.953726 3.678504 0.000000 5.582901 5.813259 4.828233 5.023318 4.876472 5.563672 2.525507 3.886640 1.528500 5.261944 6.296593 5.069117 0.000000 1.366148 1.223267 5.095012 3.883438 6.150377 3.146822 3.047810 2.539113 4.450093 7.408975 2.366290 1.512829 5.381059 0.000000 7.734576 9.045545 3.899446 5.076414 2.519393 6.387727 7.071626 7.792947 6.197558 1.521188 7.599419 8.862975 5.811422 8.502592 0.000000 6.822709 7.284221 5.486046 5.902844 5.115237 6.700009 3.878528 5.047091 2.519975 5.215784 7.513165 6.380464 1.520273 6.769816 5.378377 0.000000 4.473950 5.183710 1.097375 2.154116 2.153609 2.734357 4.318837 5.173862 4.347750 2.759749 4.161123 5.733628 4.118522 4.964928 4.158706 4.877395 0.000000 4.904164 5.921595 1.096943 2.159425 2.155298 2.752109 5.755632 6.309630 5.864183 2.803921 4.157826 6.692372 5.812143 5.707462 4.218495 6.459667 1.761487 0.000000 2.585629 4.226062 2.153873 1.096025 2.776085 2.167235 3.321523 3.436729 3.590776 4.188719 2.779983 4.023858 4.278704 3.477484 5.154932 5.168875 2.502294 3.060192 0.000000 3.254599 5.080162 2.157592 1.096709 2.798814 2.161195 5.047862 4.982035 5.333895 4.236654 2.745581 5.289144 5.933283 4.454320 5.228217 6.695527 3.059439 2.500109 1.763861 0.000000 5.100388 6.545508 2.152216 2.758655 1.097466 4.173947 4.627853 5.163238 4.008226 2.153769 5.183258 6.184568 4.120962 5.875562 2.717836 4.273401 2.510832 3.055825 2.522537 3.089410 0.000000 5.533614 7.178210 2.156956 2.805911 1.096963 4.216658 6.020651 6.346543 5.640994 2.158127 5.226548 7.129474 5.817997 6.558436 2.763914 6.013511 3.057961 2.487212 3.126731 2.598520 1.761074 0.000000 3.346180 4.044511 2.742978 2.160816 4.185378 1.096121 5.385688 5.601244 6.122347 5.199367 2.145720 5.398262 6.420783 4.064842 6.580614 7.503687 3.043977 2.514879 3.071287 2.517831 4.700098 4.397368 0.000000 2.660165 2.875082 2.754188 2.151326 4.178446 1.096360 3.797508 4.254982 4.670504 5.178289 2.157065 4.131939 4.933653 2.927308 6.535629 6.182741 2.507677 3.093728 2.495519 3.060710 4.349799 4.731733 1.767573 0.000000 4.163171 3.756052 5.637562 5.129293 6.238627 5.056482 1.096748 2.161462 2.162135 7.083709 5.185963 2.784238 2.765048 3.398265 7.915259 4.167755 5.033214 6.553261 4.331250 6.025565 5.594100 7.017414 6.048858 4.349517 0.000000 3.009492 3.148701 3.923593 3.393843 4.674916 3.387828 1.095862 2.170397 2.151352 5.636589 3.774754 2.781334 2.730845 2.692172 6.622762 4.153831 3.401542 4.820625 2.694268 4.343966 4.184682 5.426947 4.383970 2.744909 1.763917 0.000000 3.849247 4.414858 6.317403 5.394486 6.659742 5.598018 2.160045 1.096754 2.765331 7.810718 5.230718 2.147964 4.186790 3.468688 8.403075 5.176017 6.119100 7.304682 4.386457 5.928944 5.853172 7.129805 6.691574 5.342737 2.495086 3.071262 0.000000 2.581127 3.950971 4.855340 3.789789 5.214627 4.177177 2.160927 1.096615 2.734987 6.519446 3.862590 2.163979 4.155184 2.814271 7.181688 5.145317 4.876392 5.811212 2.779618 4.210009 4.507316 5.559002 5.260872 4.171912 3.065703 2.529713 1.760002 0.000000 4.393079 5.417456 4.221063 3.958040 4.092304 4.814256 2.161394 2.746981 1.096939 4.990761 5.267034 4.169898 2.157700 4.590163 5.426902 2.759143 3.986320 5.315893 2.956846 4.606509 3.131232 4.739468 5.792265 4.576623 3.067799 2.507155 3.088377 2.497026 0.000000 5.266318 5.797464 5.840691 5.520807 5.807051 6.106034 2.159871 2.761768 1.096920 6.565834 6.365218 4.191065 2.160740 5.049126 6.931070 2.741462 5.431079 6.917453 4.504277 6.224527 4.850040 6.498253 7.135145 5.681604 2.501046 3.058739 2.546064 3.064428 1.765386 0.000000 7.122063 8.206725 2.819987 4.254367 2.161730 5.247886 7.068878 7.835625 6.610738 1.095879 6.629112 8.596855 6.190346 7.890105 2.150658 6.230380 3.118576 2.620680 4.755614 4.460008 3.061971 2.493062 5.133886 5.415069 7.864140 6.329637 8.660027 7.292571 5.962752 7.556720 0.000000 6.762764 7.614881 2.778242 4.195746 2.162163 5.170419 5.905058 6.896821 5.278382 1.096197 6.559360 7.806081 4.616490 7.297744 2.146319 4.577789 2.526658 3.120366 4.363718 4.746587 2.519150 3.065616 5.347010 5.032855 6.597444 5.270335 7.634581 6.518316 4.786673 6.196189 1.765292 0.000000 2.046077 3.701806 4.170647 2.754781 5.207747 2.164641 5.306616 4.806012 6.195558 6.601687 1.095335 4.358854 7.040789 3.218943 7.701125 8.147011 4.696140 4.349116 3.104420 2.521118 5.365438 5.119073 2.515201 3.069634 6.070829 4.645946 5.775383 4.271361 5.766150 6.979495 6.764908 6.925116 0.000000 2.100155 2.411210 4.690850 3.482060 6.010441 2.174971 5.094610 4.798049 6.277333 7.248483 1.096137 3.977725 6.965756 2.517976 8.519196 8.274132 4.850681 4.826241 3.801924 3.739251 6.171760 6.192437 2.463618 2.532155 5.585851 4.335825 5.810861 4.655711 6.143046 7.089801 7.390103 7.330340 1.761045 0.000000 2.638443 3.082781 6.578714 5.278539 7.307917 4.959723 3.493109 2.170750 4.693419 8.652828 3.985948 1.095621 5.990329 2.126300 9.497929 7.211899 6.548965 7.339019 4.572661 5.634666 6.785331 7.605160 5.936904 4.902311 3.779698 3.790969 2.473276 2.500368 4.836183 4.853482 9.286861 8.608314 4.443732 4.261260 0.000000 3.273137 2.555395 6.641364 5.596439 7.485251 5.106020 2.797565 2.161653 4.214239 8.642924 4.477276 1.096337 5.229009 2.124027 9.580976 6.595676 6.320877 7.415434 4.908592 6.241868 6.963953 8.011735 6.075820 4.666260 2.589174 3.136235 2.479250 3.069168 4.728787 4.399729 9.293483 8.377750 5.259318 4.587809 1.762598 0.000000 6.026307 5.853156 5.649506 5.801034 5.857402 6.114628 2.749146 4.180861 2.162730 6.186667 6.778829 5.195634 1.096163 5.579041 6.794782 2.145708 4.832207 6.575883 5.088954 6.769664 5.167425 6.827887 6.962069 5.344794 2.534198 3.043839 4.383676 4.694948 3.066128 2.518976 7.058394 5.445909 7.621157 7.316623 6.167720 5.122851 0.000000 5.299764 5.509194 3.964828 4.354170 4.161155 4.849844 2.769202 4.181600 2.162146 4.475713 5.782647 5.197174 1.096433 5.192693 5.236547 2.146910 3.142537 4.877767 3.798327 5.328526 3.594606 5.177326 5.602996 4.183243 3.118869 2.519202 4.723757 4.350511 2.497293 3.067895 5.317033 3.764374 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7.121632 3.108692 2.542408 4.334885 4.265367 2.682876 0.000000 7.689331 8.072611 5.489862 6.292890 4.770352 7.257198 4.780105 6.092131 3.539791 4.436145 8.219448 7.364660 2.204998 7.626499 4.313302 1.105591 4.963827 6.330459 5.766260 7.017862 4.057723 5.638414 7.986692 6.844789 4.958081 4.916032 6.300407 6.229660 3.815932 3.821545 5.439861 3.790716 8.783362 8.994048 8.249732 7.544760 2.529761 2.533100 5.249454 4.546274 3.498988 1.787512 0.000000 7.421901 7.979793 6.167910 6.583404 5.449392 7.565754 4.285480 5.317819 2.840424 5.543588 8.236635 6.742952 2.198758 7.331513 5.348062 1.106522 5.763384 7.163290 5.800050 7.240890 4.478624 6.170726 8.454176 7.234420 4.491083 4.798478 5.246117 5.462560 3.153802 2.618350 6.631392 5.109681 8.734359 9.052769 7.486460 6.938849 2.554156 3.108675 6.077767 5.801974 4.358916 1.786083 1.787556 0.000000 0.5490058 0.2779411 0.1993666 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10569 LenP2D= 33271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.86D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.292341820522 -699.473817353672 -0.181475533150 -699.659459706064 -0.185642352393 -698.326905535035 1.332554171030 -699.633193398169 -1.306287863134 -699.794853229401 -0.161659831233 -699.795102400494 -0.000249171093 -699.795515896303 -0.000413495809 -699.795534437783 -0.000018541480 -699.795771123146 -0.000236685363 -699.795771091003 0.000000032143 -699.795771298299 -0.000000207296 -699.795771367105 -0.000000068806 -699.795771386009 -0.000000018904 -699.795771386651 -0.000000000642 -699.795771386640 0.000000000012 -699.795771386657 -0.000000000017 -699.795771387 17 6.970942302500e+02 -3.972166655945e+03 1.403440852211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 4160749568 MDV= 3885953173 LenX= 3885953173 LenY= 3885906076 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27904586e-01 -4.57531286e-02 5.67667215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003607195 0.000354014 0.019100137 0.012128761 -0.016134691 -0.038876703 -0.001944397 0.001201574 0.003638744 -0.006155075 -0.001331090 -0.004965515 0.003350010 -0.001230402 -0.004825702 -0.000319374 -0.000051678 0.003828635 -0.000003958 0.002361885 0.009782075 -0.001533572 -0.001144376 -0.000636951 0.003420624 -0.002019249 -0.009741557 0.002749860 0.000200513 0.003558473 -0.010294608 -0.028360364 -0.010593440 0.007529411 0.001992335 -0.001520057 -0.001537012 0.001985501 0.005053199 0.000939781 0.036064154 0.027624125 -0.006080964 0.000689298 -0.001614406 -0.005303383 0.001904743 -0.003882450 0.000733763 0.004722953 -0.006892491 -0.001606827 -0.007051502 -0.004444877 0.002877072 0.005452389 0.003675902 -0.000399725 -0.004904340 0.006788717 0.001606882 0.007158044 0.004425036 -0.001460296 -0.004625311 0.006695646 -0.001643881 -0.006623271 -0.003797685 0.002836362 0.002735831 -0.006529855 0.003489269 0.003912363 -0.005774241 -0.000904398 -0.006898970 -0.004488226 0.001767630 0.006193828 0.003416695 -0.002582595 -0.004164334 0.004005411 -0.003836452 -0.004334657 0.005762346 0.001041709 0.006536309 0.004395251 -0.001381932 -0.006738597 -0.004549090 0.002098864 0.003827844 -0.006947976 -0.001513115 -0.000460790 0.007517234 0.005887337 0.002362927 -0.004935249 0.003307455 -0.001508282 0.006909668 0.002990412 0.001713371 -0.004293622 0.004955951 0.002956136 -0.005591430 -0.000206595 -0.006871012 -0.004380188 -0.001702036 -0.003808240 0.006125018 -0.007801330 0.001769704 -0.001472315 0.001252861 0.006283192 0.003540650 -0.004474978 -0.003282184 0.005172278 -0.006553362 0.002892137 -0.004116060 0.000668654 0.006272297 0.003854846 0.038876703 0.007612472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.807856568861 -699.807919501911 -0.000062933051 -699.808106610134 -0.000187108222 -699.808081780246 0.000024829887 -699.808107391843 -0.000025611597 -699.808109078869 -0.000001687026 -699.808109092759 -0.000000013890 -699.808109098682 -0.000000005923 -699.808109098720 -0.000000000038 -699.808109098725 -0.000000000005 -699.808109099 10 6.960370058362e+02 -3.964655476922e+03 1.400410950905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 4160749568 MDV= 3885953173 LenX= 3885953173 LenY= 3885906076 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797302 -18.753849 -10.021623 -9.949781 -9.908703 -9.897445 -9.896988 -9.889061 -9.889038 -9.888804 -9.887745 -9.887685 -9.887527 -9.885968 -9.880051 -9.878825 -0.998212 -0.921613 -0.736809 -0.729300 -0.709222 -0.698916 -0.665801 -0.649129 -0.612534 -0.587558 -0.561322 -0.532578 -0.524198 -0.513692 -0.511296 -0.481365 -0.440495 -0.432298 -0.421295 -0.413727 -0.403373 -0.399472 -0.390095 -0.380070 -0.378133 -0.370803 -0.362033 -0.358490 -0.345589 -0.341582 -0.339560 -0.329759 -0.322305 -0.318740 -0.308344 -0.302947 -0.300151 -0.289282 -0.287380 -0.282553 -0.280085 -0.277507 -0.275828 -0.270966 -0.270723 -0.268053 -0.247354 -0.218970 -0.041133 0.045784 0.051154 0.064726 0.083247 0.087762 0.102780 0.107030 0.109438 0.118171 0.120984 0.128919 0.134108 0.137893 0.141956 0.144366 0.148046 0.153621 0.157360 0.160507 0.163041 0.166576 0.170081 0.174913 0.176771 0.182353 0.185068 0.189413 0.193117 0.195755 0.197304 0.200367 0.202136 0.211943 0.214274 0.220717 0.223918 0.226829 0.234405 0.240160 0.246734 0.250188 0.255028 0.256435 0.261435 0.266182 0.286320 0.292062 0.300809 0.302351 0.304163 0.316781 0.322312 0.332162 0.336804 0.342650 0.347382 0.353168 0.365056 0.366316 0.386091 0.390695 0.399267 0.406226 0.411430 0.417899 0.429497 0.431162 0.435432 0.454619 0.462905 0.466649 0.471867 0.488413 0.495521 0.497833 0.501445 0.511217 0.525097 0.535073 0.540132 0.552271 0.575744 0.610735 0.649639 0.665049 0.707731 0.724741 0.770045 0.812643 0.835682 0.835970 0.840002 0.884626 0.894402 0.905384 0.906211 0.932032 0.949014 0.958576 0.969466 0.983099 1.007978 1.016224 1.021607 1.029997 1.033239 1.056618 1.064584 1.079697 1.094291 1.101618 1.104508 1.117100 1.135679 1.145462 1.146907 1.152502 1.159809 1.173118 1.183190 1.200008 1.208714 1.215640 1.224741 1.237894 1.264153 1.270354 1.289937 1.344217 1.370035 1.384145 1.489258 1.514349 1.695356 1.752312 22.404250 22.479225 22.518922 22.546503 22.588508 22.594856 22.625073 22.631508 22.654149 22.658114 22.666638 22.679415 22.684228 22.695551 41.522687 41.547180 29.115851 29.116992 15.957320 15.958948 15.956000 15.958230 15.957288 15.957971 15.957911 15.958792 15.958079 15.958169 15.958917 15.958079 15.957615 15.957609 2.483353 2.814679 1.377019 1.338807 1.394048 1.385134 1.451840 1.432321 1.507529 1.472534 1.517628 1.431103 1.359263 1.188058 1.191224 1.574411 1.165334 1.023067 1.212964 0.959374 1.652060 0.996396 1.232747 1.031424 1.272295 1.210226 1.117842 1.273668 1.146388 1.210415 1.203202 1.336059 1.402374 1.209002 1.246171 1.177760 1.276575 1.453798 1.145037 1.185151 1.222254 1.199888 1.180572 1.373600 1.142073 1.582728 2.213346 2.401991 2.277122 0.900479 1.863592 1.059149 1.114959 1.051436 1.185715 1.067607 1.099297 1.138354 1.148782 1.155598 0.944333 1.178119 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2.749295 2.722459 2.744139 2.794011 2.858792 2.786770 2.788839 2.835216 2.884286 5.200990 5.050677 57.406333 57.413813 57.413394 57.410028 57.410039 57.409963 57.403428 57.400288 57.386817 57.386571 57.377588 57.372161 57.378558 57.371950 105.848034 105.842805 6.960370058362D+02 PT3441.400S Sat Jun 3 13:02:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221985 -0.219485 -0.373841 -0.354667 -0.354158 -0.426508 -0.376284 -0.387317 -0.349869 -0.369280 -0.361078 -0.524839 -0.367229 0.241045 -0.699169 -0.700781 0.190835 0.191620 0.213301 0.195215 0.184529 0.194656 0.210016 0.237231 0.203226 0.205720 0.208493 0.220755 0.189163 0.191331 0.201053 0.200142 0.222463 0.243346 0.233610 0.226439 0.202768 0.198562 0.211976 0.218333 0.210691 0.209460 0.218381 0.212131 0.00000 -9.89744 -9.89699 -9.88906 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 H 1S|2S|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|44 H 1S|2S 1.13241 0.85928 0.95005 0.90136 1.19759 1.02935 1.18607 0.40929 0.22034 0.37848 1.13253 0.85915 0.97592 0.85447 1.06344 1.26109 1.05233 0.38254 0.41696 0.24557 1.17431 0.81421 0.72360 0.62092 0.86508 0.90659 0.88007 0.06059 0.17673 0.14472 1.17429 0.81422 0.72290 0.62247 0.86037 0.91682 0.87958 0.04394 0.17066 0.13933 1.17432 0.81421 0.72439 0.61906 0.86513 0.90534 0.87918 0.05532 0.16572 0.14621 1.17428 0.81421 0.72545 0.62070 0.85265 0.91946 0.89328 0.03972 0.22221 0.15331 1.17430 0.81422 0.72353 0.62680 0.86775 0.91056 0.87812 0.06061 0.17115 0.13592 1.17430 0.81424 0.72393 0.63185 0.85279 0.91091 0.88883 0.06361 0.17307 0.14766 1.17431 0.81423 0.72469 0.61562 0.86546 0.90684 0.87796 0.05601 0.17357 0.13445 1.17431 0.81428 0.72452 0.60795 0.86084 0.90637 0.88207 0.06926 0.16914 0.14521 1.17445 0.81411 0.74718 0.63262 0.92150 0.70846 0.94228 0.12073 0.08400 0.17883 1.17425 0.81416 0.72492 0.66888 0.89964 0.85395 0.92915 0.14340 0.11661 0.17890 1.17431 0.81426 0.72392 0.61410 0.86076 0.90892 0.87990 0.06212 0.17043 0.14904 1.17470 0.81391 0.80974 0.26156 0.72725 0.86983 0.82096 0.14511 0.05058 0.06972 1.17426 0.81435 0.72449 0.68916 0.89216 0.90641 0.90029 0.18313 0.21283 0.20106 1.17426 0.81435 0.72463 0.68793 0.88253 0.90849 0.90789 0.16364 0.21454 0.21431 0.51290 0.30161 0.51349 0.29840 0.51306 0.28197 0.51376 0.29333 0.51372 0.30064 0.51346 0.29547 0.51073 0.28367 0.51132 0.25204 0.51321 0.29029 0.51486 0.28425 0.51375 0.28341 0.51164 0.26958 0.51288 0.30453 0.51317 0.30020 0.51411 0.29074 0.51378 0.29238 0.51539 0.26852 0.51033 0.25255 0.50724 0.26135 0.50895 0.26210 0.51404 0.28726 0.51411 0.29075 0.51089 0.27918 0.51134 0.27267 0.51125 0.27676 0.51104 0.28272 0.51110 0.27328 0.51076 0.27912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264229 -0.244005 -0.366835 -0.344594 -0.348873 -0.415282 -0.362958 -0.381206 -0.343139 -0.353944 -0.324176 -0.503860 -0.357748 0.256638 -0.698136 -0.692575 0.185490 0.188109 0.204963 0.192906 0.185646 0.191065 0.205599 0.236642 0.196504 0.200892 0.202842 0.218781 0.182587 0.186638 0.195147 0.193838 0.216089 0.237114 0.231413 0.228948 0.198707 0.195138 0.209926 0.215985 0.211984 0.206235 0.215622 0.210114 0.00000 -5.34212796e-01 1.88488548e-02 5.89425493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3578 0.0479 1.4982 2.0225 -108.7181 -93.9030 -107.1163 4.2506 7.5566 -1.2285 -5.4723 9.3428 -3.8705 4.2506 7.5566 -1.2285 35.9243 -33.0502 4.4705 30.3552 6.2548 26.1389 1.7349 -1.5379 1.1928 -1.5492 -4842.1797 -2354.3395 -420.7674 213.1954 112.8065 114.1372 -48.8892 -5.8304 -56.9595 -1174.4820 -910.2883 -471.6177 -39.2178 -3.6794 60.6929 0 -699.8081091 4.639E-9 6.577E-6 -4.0685103,6.9461413,-2.8776311,3.1602073,5.6181484,-0.913346 C01 [X(C14H28O2)] -0.5342128 0.0188489 0.5894255 @ -0.000023806 -0.000004174 0.000010373 0.000005985 0.000005509 0.000025501 0.000000908 -0.000001189 0.000006317 0.000010404 -0.000002141 -0.000006155 0.000001102 -0.000004063 -0.000006030 -0.000010929 0.000002073 0.000009891 0.000003314 0.000000411 0.000002363 0.000008252 0.000006613 0.000005558 -0.000001647 -0.000004913 -0.000001865 0.000002833 -0.000006087 -0.000003992 0.000015497 0.000008308 0.000008019 -0.000033483 -0.000009027 0.000005950 -0.000007423 -0.000001301 -0.000000701 0.000018921 0.000006004 -0.000021796 -0.000002302 -0.000001107 -0.000001992 -0.000000061 0.000003089 -0.000003370 0.000003472 -0.000001035 -0.000002549 0.000001790 -0.000001300 -0.000000298 -0.000001407 0.000003801 0.000001925 -0.000004095 0.000000226 0.000002960 0.000000241 0.000001435 0.000001155 -0.000002069 -0.000000543 0.000000432 0.000003703 -0.000003259 0.000004718 0.000005374 -0.000001356 0.000001037 -0.000001745 0.000003192 -0.000000683 0.000000858 -0.000001175 0.000000447 -0.000002826 -0.000000326 0.000002522 -0.000005869 0.000002505 0.000002959 -0.000002213 -0.000000550 -0.000002078 -0.000003709 0.000002520 -0.000001321 0.000000895 -0.000002378 -0.000003150 0.000002967 -0.000002657 -0.000003116 0.000007375 0.000004410 0.000003436 0.000000613 0.000000477 -0.000000158 0.000013988 0.000007856 -0.000000543 0.000003631 0.000002203 -0.000001615 0.000003646 0.000000305 -0.000001143 -0.000000414 -0.000000110 -0.000007662 -0.000001545 -0.000002750 -0.000002295 -0.000000993 -0.000002761 -0.000004319 -0.000000382 -0.000001402 -0.000005515 0.000001543 -0.000000377 -0.000000232 -0.000005114 -0.000005985 -0.000004050 -0.000005277 0.000001032 -0.000008936 200.14859999999993 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000069350 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22002.inp" -scrdir="/scratch/" chk=000069350-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069350 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000071 0.092165 0.026067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.865756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.3994053020 216 496 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333602 0.000000 4.418020 5.356418 0.000000 3.035558 4.405465 1.544996 0.000000 5.375106 6.567462 1.545383 2.580069 0.000000 2.496975 3.330254 2.575029 1.545233 3.957964 0.000000 3.542269 3.789213 4.613454 4.164886 4.985696 4.424882 0.000000 2.915240 3.600400 5.348621 4.475170 5.755828 4.623258 1.545077 0.000000 4.643333 5.258836 4.618776 4.484662 4.497314 5.196912 1.545267 2.575442 0.000000 6.766544 7.677504 2.582906 3.964212 1.545621 5.156172 5.934146 6.938207 5.277662 0.000000 1.496782 2.770518 3.954359 2.582281 5.156485 1.535856 4.603859 4.296221 5.599948 6.498341 0.000000 2.404933 2.478616 5.891624 4.836443 6.627675 4.480899 2.588944 1.552602 3.967577 7.854375 3.797772 0.000000 5.661125 5.969873 4.497420 4.865396 4.259555 5.611720 2.581437 3.960230 1.545966 4.593388 6.357158 5.168951 0.000000 1.400728 1.253126 5.071650 3.940845 6.088106 3.213681 3.103541 2.563906 4.511839 7.333460 2.465829 1.521787 5.475931 0.000000 7.848181 8.928997 3.961348 5.156346 2.576785 6.496850 6.711089 7.674455 5.745353 1.543891 7.728414 8.782783 5.029703 8.453476 0.000000 6.896833 7.450284 5.173890 5.736929 4.472736 6.737850 3.959798 5.150743 2.575798 4.500196 7.552697 6.507770 1.544036 6.875153 4.447741 0.000000 4.509365 4.986752 1.110882 2.177621 2.177297 2.770368 4.141839 5.122134 4.235810 2.802375 4.185633 5.633094 3.895027 4.854963 4.234066 4.742841 0.000000 5.062478 5.884956 1.110273 2.185348 2.182918 2.837910 5.639478 6.346627 5.713640 2.819604 4.292819 6.743159 5.504407 5.756001 4.265846 6.132410 1.775647 0.000000 2.630671 4.187110 2.177971 1.108059 2.779757 2.174741 3.264805 3.489185 3.535498 4.225824 2.771068 4.071815 4.160518 3.474796 5.231118 5.064676 2.551694 3.096717 0.000000 3.455452 5.161236 2.183848 1.110061 2.843392 2.184539 5.031676 5.122173 5.243987 4.283065 2.861952 5.481868 5.720692 4.605403 5.322679 6.429512 3.096262 2.524300 1.775020 0.000000 5.127606 6.378449 2.177521 2.798013 1.110803 4.216480 4.229775 4.999007 3.534742 2.178590 5.225787 6.055734 3.416818 5.758261 2.792001 3.577445 2.531252 3.095968 2.537987 3.169032 0.000000 5.638365 7.119386 2.183967 2.819832 1.110334 4.277986 5.713341 6.259915 5.219033 2.181304 5.331105 7.115175 5.176008 6.552758 2.815266 5.276103 3.096590 2.541407 3.100026 2.630430 1.776364 0.000000 3.437443 4.067610 2.865899 2.186818 4.312310 1.109850 5.496421 5.729677 6.220054 5.363245 2.150348 5.509794 6.500754 4.152174 6.768856 7.562259 3.168712 2.680561 3.093468 2.505565 4.812401 4.522115 0.000000 2.759419 2.812356 2.769566 2.188708 4.206623 1.107001 3.980317 4.428485 4.882961 5.215905 2.161508 4.227281 5.142132 2.971974 6.614993 6.400251 2.502509 3.110399 2.577848 3.102010 4.385041 4.772864 1.775326 0.000000 4.249920 3.896666 5.394796 5.063413 5.839721 5.123223 1.109647 2.184777 2.184345 6.628362 5.295817 2.840771 2.827350 3.472343 7.423753 4.266673 4.749307 6.366200 4.260613 6.001623 5.121228 6.656554 6.151016 4.488254 0.000000 3.051602 3.229645 3.710225 3.298572 4.337466 3.435955 1.109846 2.180757 2.174655 5.307841 3.829737 2.801630 2.790637 2.722026 6.288830 4.229499 3.182384 4.672921 2.578412 4.272353 3.781032 5.109601 4.471298 2.909752 1.774664 0.000000 3.912912 4.498775 6.321685 5.503151 6.569295 5.726275 2.181656 1.108226 2.834542 7.694603 5.345427 2.173737 4.279433 3.499718 8.279877 5.311820 6.084120 7.354706 4.469475 6.097072 5.706130 7.056127 6.833138 5.527205 2.522741 3.095981 0.000000 2.603924 3.997872 4.955146 3.939561 5.250198 4.309596 2.180974 1.106261 2.787306 6.563312 3.935459 2.176474 4.226764 2.816774 7.238527 5.238087 4.958864 5.948283 2.898690 4.397085 4.502562 5.586524 5.397780 4.377811 3.097834 2.550274 1.780387 0.000000 4.426083 5.513163 4.153940 3.935934 3.838492 4.898880 2.179106 2.787248 1.110771 4.791274 5.300632 4.227452 2.179053 4.633600 5.173952 2.797120 4.036691 5.262838 2.939861 4.523006 2.806579 4.394631 5.895230 4.818352 3.097829 2.537107 3.149268 2.539451 0.000000 5.345981 5.941914 5.697616 5.501804 5.464105 6.204433 2.183983 2.821821 1.110324 6.196813 6.455790 4.281960 2.180989 5.130882 6.479138 2.806753 5.341907 6.798918 4.494715 6.188855 4.435776 6.115880 7.254471 5.906337 2.536070 3.094314 2.628122 3.123237 1.776468 0.000000 7.217840 8.074107 2.822140 4.265600 2.179098 5.308494 6.773932 7.744409 6.264379 1.109239 6.724961 8.525875 5.588632 7.838615 2.182539 5.574447 3.141038 2.604003 4.773833 4.473009 3.093491 2.528962 5.283315 5.423253 7.453298 6.033683 8.572837 7.350536 5.782347 7.226998 0.000000 6.810263 7.405699 2.796095 4.234767 2.177234 5.235419 5.571058 6.758830 4.950007 1.109571 6.621428 7.650911 4.014996 7.169303 2.180551 4.017632 2.556512 3.122624 4.418433 4.797745 2.538243 3.094034 5.507599 5.057989 6.110335 4.944670 7.497279 6.559969 4.694496 5.878045 1.774893 0.000000 2.055373 3.766324 4.304583 2.832995 5.341579 2.201064 5.317842 4.838431 6.159898 6.763979 1.102930 4.444503 7.003294 3.294544 7.896733 8.070654 4.778993 4.567989 3.065814 2.669909 5.450190 5.285963 2.555821 3.097560 6.119120 4.633923 5.820712 4.258622 5.687588 6.970625 6.947258 7.055948 0.000000 2.124033 2.461177 4.761734 3.538980 6.085272 2.192118 5.206788 4.887595 6.369788 7.338668 1.104541 4.068781 7.080781 2.600391 8.645889 8.370802 4.856610 4.969462 3.796190 3.860275 6.205070 6.312893 2.483717 2.497266 5.726009 4.423585 5.908614 4.706532 6.203131 7.205480 7.492616 7.378433 1.813934 0.000000 2.699537 3.128927 6.646053 5.438312 7.336502 5.085660 3.532071 2.184378 4.755951 8.652690 4.124334 1.107114 6.083422 2.143592 9.525888 7.329838 6.518497 7.473987 4.670801 5.911102 6.754592 7.696979 6.070231 5.010709 3.836575 3.815388 2.480321 2.494574 4.880751 4.933258 9.316949 8.543562 4.557958 4.354990 0.000000 3.327972 2.589487 6.544115 5.637221 7.324367 5.163943 2.858883 2.203790 4.309262 8.431382 4.582650 1.103694 5.354538 2.126924 9.384455 6.760351 6.121491 7.379659 4.919541 6.387185 6.746225 7.919889 6.152653 4.705993 2.664023 3.157058 2.534739 3.101878 4.810676 4.525968 9.110684 8.096488 5.346553 4.673103 1.788971 0.000000 6.135955 6.045322 5.282866 5.648435 5.217650 6.174793 2.812927 4.261710 2.179391 5.438448 6.878381 5.312145 1.109050 5.701687 5.924658 2.183420 4.519416 6.233298 4.977475 6.586207 4.458387 6.188866 7.058826 5.540602 2.604233 3.113456 4.476718 4.774537 3.093830 2.534319 6.373606 4.708240 7.633859 7.475286 6.280035 5.266242 0.000000 5.344804 5.613594 3.562714 4.134225 3.482323 4.854277 2.800886 4.231016 2.177132 3.766199 5.799699 5.258598 1.109737 5.248432 4.469549 2.181461 2.858511 4.507513 3.630729 5.050040 2.846625 4.499009 5.646478 4.354158 3.145120 2.550821 4.794457 4.408285 2.532514 3.093685 4.677692 3.114593 6.476267 6.505489 6.229621 5.502623 1.774986 0.000000 8.076049 9.385309 4.293858 5.327053 2.844287 6.744102 7.297050 8.092485 6.347067 2.199469 7.894710 9.194160 5.839340 8.836484 1.106583 5.254364 4.808985 4.503116 5.451225 5.260957 3.148275 2.630878 6.952999 7.032883 8.108517 6.877416 8.700316 7.521093 5.622120 7.053809 2.552825 3.108518 7.909279 8.856645 9.845304 9.892205 6.807054 5.317807 0.000000 8.817343 9.746827 4.780999 6.096592 3.540097 7.351229 7.522913 8.590501 6.533440 2.204441 8.656434 9.691973 5.622843 9.351440 1.105596 4.923058 4.922268 4.953910 6.225033 6.308305 3.811483 3.828621 7.554662 7.386076 8.140321 7.095740 9.178276 8.227110 6.074536 7.235551 2.529168 2.530026 8.872492 9.526086 10.483400 10.227594 6.400079 5.060741 1.787259 0.000000 7.713128 8.811987 4.275071 5.302795 2.844164 6.685215 6.190562 7.151842 5.048403 2.196885 7.806371 8.385665 4.347236 8.245172 1.106815 3.550270 4.443524 4.820507 5.143032 5.543327 2.605395 3.184765 7.123864 6.751025 6.886429 5.938832 7.639606 6.749782 4.493053 5.658411 3.107984 2.542455 8.006856 8.758918 9.114801 8.961608 5.268620 4.001702 1.786473 1.786989 0.000000 6.780102 7.653449 4.764907 5.332571 3.808314 6.523711 4.278713 5.297519 2.843604 3.900402 7.354028 6.702764 2.197154 6.982723 3.657876 1.106959 4.564409 5.710793 4.690030 5.870879 2.868635 4.463989 7.305608 6.361752 4.825780 4.450489 5.527527 5.150110 2.611139 3.173753 5.006756 3.675597 7.738231 8.263719 7.447802 7.121633 3.108692 2.542408 4.334886 4.265367 2.682877 0.000000 7.689331 8.072611 5.489862 6.292890 4.770352 7.257198 4.780104 6.092131 3.539791 4.436145 8.219448 7.364659 2.204998 7.626500 4.313303 1.105591 4.963827 6.330460 5.766260 7.017862 4.057723 5.638415 7.986693 6.844789 4.958082 4.916032 6.300407 6.229660 3.815932 3.821545 5.439861 3.790717 8.783362 8.994048 8.249732 7.544759 2.529761 2.533100 5.249455 4.546274 3.498989 1.787512 0.000000 7.421902 7.979793 6.167910 6.583404 5.449391 7.565754 4.285480 5.317819 2.840424 5.543587 8.236635 6.742952 2.198758 7.331513 5.348062 1.106522 5.763384 7.163290 5.800050 7.240889 4.478624 6.170726 8.454176 7.234419 4.491084 4.798478 5.246118 5.462561 3.153802 2.618351 6.631391 5.109681 8.734359 9.052768 7.486461 6.938849 2.554156 3.108675 6.077767 5.801974 4.358915 1.786082 1.787555 0.000000 C14H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,10,13,5,9,3,7,4,8,6,12,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s9;s1s2s12;s10;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490058 0.2779411 0.1993665 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= 11628 NPrTT= 57036 LenC2= 10569 LenP2D= 33271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.86D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.336252292198 -699.501941244647 -0.165688952449 -699.632076684764 -0.130135440117 -698.492834582225 1.139242102539 -699.685392580268 -1.192557998042 -699.802344321632 -0.116951741364 -699.807337969312 -0.004993647681 -699.808042601322 -0.000704632010 -699.808097617310 -0.000055015988 -699.808118000936 -0.000020383626 -699.808116767699 0.000001233237 -699.808118386345 -0.000001618646 -699.808118420099 -0.000000033754 -699.808118439969 -0.000000019870 -699.808118442512 -0.000000002543 -699.808118442580 -0.000000000067 -699.808118442575 0.000000000005 -699.808118443 17 6.960369550854e+02 -3.964655455954e+03 1.400410977124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 4160749568 MDV= 3885952805 LenX= 3885952805 LenY= 3885905708 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756471. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.46D+02 4.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 1.52D+01 1.16D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.87D-02 2.57D-02. 130 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 8.98D-06 2.06D-04. 48 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 4.15D-10 1.42D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.42D-14 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 577 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.791 0.577 161.478 -2.425 -1.075 132.581 230.322 -6.344 247.075 -13.982 -0.320 252.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335.500S Sat Jun 3 13:07:23 2017 -18.79731 -18.75384 -10.02163 -9.94978 -9.90871 -9.89745 -9.89699 -9.88906 -9.88905 -9.88881 -9.88774 -9.88769 -9.88752 -9.88596 -9.88005 -9.87882 -0.99821 -0.92161 -0.73681 -0.72930 -0.70922 -0.69892 -0.66580 -0.64913 -0.61253 -0.58756 -0.56132 -0.53258 -0.52420 -0.51370 -0.51129 -0.48136 -0.44050 -0.43230 -0.42129 -0.41372 -0.40338 -0.39947 -0.39009 -0.38006 -0.37813 -0.37080 -0.36204 -0.35849 -0.34559 -0.34158 -0.33956 -0.32976 -0.32231 -0.31874 -0.30834 -0.30295 -0.30015 -0.28928 -0.28738 -0.28255 -0.28008 -0.27751 -0.27583 -0.27097 -0.27072 -0.26805 -0.24735 -0.21897 -0.04114 0.04577 0.05115 0.06471 0.08324 0.08776 0.10278 0.10704 0.10944 0.11817 0.12099 0.12892 0.13410 0.13790 0.14196 0.14437 0.14805 0.15362 0.15736 0.16051 0.16304 0.16658 0.17008 0.17492 0.17677 0.18236 0.18507 0.18941 0.19312 0.19576 0.19731 0.20037 0.20213 0.21194 0.21427 0.22072 0.22392 0.22683 0.23440 0.24016 0.24674 0.25019 0.25503 0.25644 0.26143 0.26618 0.28632 0.29207 0.30081 0.30234 0.30417 0.31677 0.32231 0.33217 0.33679 0.34264 0.34738 0.35316 0.36505 0.36631 0.38608 0.39069 0.39926 0.40623 0.41141 0.41789 0.42950 0.43117 0.43541 0.45462 0.46289 0.46664 0.47188 0.48842 0.49552 0.49784 0.50145 0.51120 0.52509 0.53506 0.54013 0.55226 0.57571 0.61071 0.64964 0.66504 0.70773 0.72474 0.77002 0.81261 0.83567 0.83597 0.84000 0.88463 0.89438 0.90538 0.90620 0.93204 0.94901 0.95858 0.96946 0.98311 1.00798 1.01623 1.02161 1.02999 1.03324 1.05662 1.06458 1.07970 1.09429 1.10162 1.10451 1.11710 1.13568 1.14546 1.14691 1.15250 1.15980 1.17312 1.18319 1.20001 1.20872 1.21564 1.22474 1.23789 1.26416 1.27036 1.28994 1.34422 1.37004 1.38415 1.48926 1.51435 1.69535 1.75230 22.40425 22.47923 22.51891 22.54651 22.58851 22.59486 22.62507 22.63151 22.65415 22.65812 22.66663 22.67941 22.68423 22.69555 41.52268 41.54719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264182 -0.243972 -0.366788 -0.344626 -0.348810 -0.415473 -0.362942 -0.381278 -0.343006 -0.353968 -0.323948 -0.503857 -0.357808 0.256483 -0.698084 -0.692565 0.185479 0.188096 0.204992 0.192911 0.185635 0.191038 0.205630 0.236701 0.196500 0.200857 0.202859 0.218797 0.182561 0.186615 0.195137 0.193843 0.216041 0.237071 0.231437 0.228962 0.198714 0.195134 0.209902 0.215971 0.211966 0.206246 0.215620 0.210104 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 O O C C C C C C C C C C C C C C -0.264182 -0.243972 0.006787 0.053277 0.027863 0.026858 0.034416 0.040378 0.026171 0.035012 0.129165 -0.043458 0.036041 0.256483 -0.060245 -0.060595 0.00000 5.28646219e-01 -1.76427207e-02 -5.94516361e-01 1.77791389e+02 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406.9184 429.2479 474.1496 514.0407 593.3146 649.9139 719.7099 723.6754 727.7770 747.7855 755.1085 790.9938 830.5116 856.7407 864.5292 874.0683 887.4681 897.7911 920.1963 954.0273 983.5687 998.6142 1005.3045 1020.1443 1033.3223 1051.8794 1057.7019 1075.2565 1076.8994 1084.4307 1098.9160 1111.5215 1120.6872 1148.1035 1173.6227 1195.1572 1202.8387 1213.9050 1220.0134 1243.2434 1255.8930 1258.5537 1259.4066 1279.1946 1283.0057 1284.8576 1290.4305 1292.2407 1299.0980 1313.4578 1320.1478 1336.5597 1347.5128 1352.5381 1358.2239 1361.0401 1365.1910 1385.6651 1388.4955 1446.1366 1450.8759 1456.1959 1457.7801 1460.8215 1463.9466 1464.2707 1470.1445 1471.8190 1475.0678 1477.0736 1478.9663 1482.6063 1486.8397 1488.3525 1636.7116 2947.0325 2949.5078 2951.5270 2959.5950 2963.8761 2966.6521 2967.7339 2969.3792 2970.2817 2976.6953 2983.8604 2984.8068 2988.2305 3000.6219 3003.9459 3007.6768 3018.7584 3023.1489 3026.9588 3031.7317 3050.0215 3052.3367 3063.8249 3066.3384 3069.9536 3070.4655 3081.1879 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