Gaussian 09 GINC-KIMIK2068 CBGUSER 000180226 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9407.inp" -scrdir="/scratch/" chk=000180226.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 12 17 18 5 6 7 10 5 8 13 14 11 9 19 20 12 15 21 9 22 23 24 25 26 27 28 12 29 30 31 32 33 34 35 16 17 18 36 37 38 1.2044 1.3984 1.3993 1.5422 1.5389 1.5767 1.5315 1.5145 1.5531 1.539 1.5418 1.3439 1.5332 1.1077 1.106 1.5458 1.481 1.1235 1.5317 1.1061 1.108 1.1073 1.1074 1.0963 1.1001 1.0975 1.4843 1.0772 1.1003 1.0946 1.096 1.095 1.0956 1.096 1.4482 1.3767 1.3675 1.0771 1.064 1.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 5 6 6 7 5 5 5 8 8 13 3 3 4 3 3 3 9 9 19 3 3 3 12 12 15 4 4 4 9 9 22 6 6 6 8 8 24 3 3 3 26 26 27 5 5 12 1 1 7 4 4 4 30 30 31 4 4 4 33 33 34 7 7 16 15 15 18 2 2 15 2 2 16 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 6 7 10 7 10 10 8 13 14 13 14 14 4 11 11 9 19 20 19 20 20 12 15 21 15 21 21 9 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 12 29 29 7 11 11 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 18 36 36 15 37 37 16 38 38 105.8788 110.4754 102.8427 109.4577 111.2574 111.5211 110.9522 109.0907 109.2381 110.6559 110.9874 108.1297 108.736 120.7722 111.512 127.7001 111.3197 110.027 109.9264 109.4229 110.1894 105.8077 103.5727 115.3488 108.8213 115.0633 105.6909 107.815 113.5493 109.2387 109.0458 109.7534 109.2538 105.6994 111.4303 110.1484 109.6257 110.2284 109.5562 105.6892 111.6407 111.4987 111.3963 107.5517 106.9104 107.604 111.4147 128.6487 119.9319 126.3024 127.0805 106.588 111.5182 111.3248 111.336 107.6088 107.3394 107.5004 111.323 111.7791 111.5564 107.57 107.0591 107.3046 126.915 126.6704 106.4037 106.811 124.5836 128.5766 110.375 113.3168 136.308 110.53 113.1316 136.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 18 18 17 17 6 6 7 7 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 8 8 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 3 3 4 4 3 3 3 19 19 19 20 20 20 3 3 15 15 21 21 3 3 12 12 21 21 4 4 4 22 22 22 23 23 23 5 5 29 29 7 7 17 17 7 7 16 16 15 15 36 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 15 37 16 38 4 11 4 11 4 11 9 19 20 9 19 20 9 19 20 12 15 21 12 15 21 12 15 21 26 27 28 26 27 28 26 27 28 3 11 3 11 3 11 9 22 23 9 22 23 9 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 29 12 29 8 24 25 8 24 25 8 24 25 1 11 1 11 1 11 16 17 16 17 16 17 6 24 25 6 24 25 6 24 25 1 7 1 7 18 36 18 36 2 37 2 37 2 38 2 38 0.3752 -179.4932 -0.208 179.6813 -44.9187 133.7503 -163.739 14.93 78.2577 -103.0732 49.5678 -71.9122 171.9492 163.1364 41.6565 -74.4821 -72.4017 166.1184 49.9797 -19.4116 -146.0376 92.6882 -137.684 95.69 -25.5842 97.5339 -29.0921 -150.3663 -178.1909 -57.8618 62.3664 -55.6357 64.6934 -175.0784 68.9972 -170.6736 -50.4455 43.0174 -135.4176 -78.4629 103.1021 161.858 -16.577 -47.8041 -170.6641 74.2692 72.6078 -50.2522 -165.3189 -168.2088 68.9312 -46.1355 60.303 -179.4983 -59.5609 -60.0214 60.1773 -179.8853 -178.8403 -58.6415 61.2959 -175.5565 -55.2302 64.9185 -56.1352 64.1911 -175.6603 64.4632 -175.2106 -55.0619 -3.5604 177.2421 174.9943 -4.2033 -58.2262 64.435 -179.6748 63.6051 -173.7337 -57.8436 179.5443 -57.7945 58.0957 -163.6326 18.2234 -36.8264 145.0296 82.0022 -96.1419 117.1101 -64.2642 -3.4353 175.1904 -121.0729 57.5528 58.0052 -64.6101 179.4942 -179.4185 57.9663 -57.9294 -63.9525 173.4322 57.5365 172.076 -9.7989 -8.6472 169.478 179.1038 0.9115 0.2529 -177.9394 -179.2456 0.5795 -0.391 179.4341 -0.0253 -179.8779 178.0709 -1.7816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10216 LenP2D= 34052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.08D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00231 0.00249 0.00322 0.00429 0.00500 0.00610 0.00871 0.01434 0.01583 0.01871 0.01942 0.02161 0.02273 0.02327 0.02443 0.02566 0.03104 0.03923 0.04096 0.04382 0.04726 0.04798 0.04886 0.05018 0.05211 0.05257 0.05338 0.05364 0.05507 0.05557 0.05610 0.05637 0.05945 0.06009 0.06599 0.07035 0.07554 0.08042 0.08135 0.08298 0.08553 0.09067 0.11281 0.12224 0.13172 0.14772 0.15319 0.15421 0.15859 0.15959 0.15996 0.16000 0.16000 0.16001 0.16006 0.16017 0.16046 0.16089 0.16246 0.16448 0.17309 0.19661 0.22583 0.23334 0.23442 0.24766 0.25005 0.25456 0.25880 0.26972 0.27473 0.27918 0.28034 0.28561 0.28719 0.29409 0.30285 0.30645 0.31276 0.32223 0.32821 0.32863 0.32887 0.32940 0.33022 0.33094 0.33656 0.33976 0.34121 0.34143 0.34170 0.34222 0.34267 0.34346 0.34919 0.35359 0.36366 0.36668 0.37488 0.37920 0.38467 0.42419 0.44066 0.47858 0.50724 0.52840 0.83862 RFO step: Lambda=-1.02289220D-07. 1 2 0.00085361 0.00000044 0.00000037 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.38423 2.65851 2.66343 2.92442 2.93882 2.99853 2.94360 2.88965 2.96301 2.95381 2.93279 2.59070 2.92245 2.09777 2.09324 2.93219 2.84484 2.10091 2.92006 2.09374 2.09708 2.09226 2.09180 2.08640 2.08274 2.08724 2.79096 2.06348 2.08245 2.09034 2.08801 2.08982 2.08827 2.08872 2.74934 2.61974 2.60934 2.05537 2.05368 2.05212 1.85160 1.92847 1.78201 1.93857 1.96597 1.92717 1.91757 1.89594 1.93448 1.93790 1.92009 1.89682 1.87836 2.13452 1.94132 2.20714 1.95603 1.90420 1.91114 1.88949 1.93320 1.86732 1.80842 2.06019 1.84479 2.02178 1.81892 1.88808 1.99434 1.88852 1.89142 1.92729 1.89438 1.86321 1.93358 1.92791 1.91137 1.92814 1.90792 1.85311 1.91082 1.95404 1.94062 1.88397 1.88541 1.88684 1.93999 2.21570 2.12748 2.20647 2.21739 1.85870 1.96873 1.90435 1.93401 1.88201 1.88516 1.88722 1.91568 1.94376 1.94785 1.88775 1.87793 1.88864 2.22969 2.20133 1.85197 1.87292 2.19888 2.21039 1.92926 2.01327 2.34055 1.91901 2.01528 2.34878 0.00449 -3.12379 -0.00210 3.12607 -0.73469 2.38631 -2.82960 0.29140 1.41029 -1.75189 0.83707 -1.25530 2.98955 2.81763 0.72526 -1.31308 -1.31454 2.87628 0.83795 -0.38839 -2.64990 1.51930 -2.45686 1.56482 -0.54917 1.66996 -0.59155 -2.70554 2.99711 -1.19748 0.91516 -1.14035 0.94825 3.06088 1.03854 3.12714 -1.04341 0.70905 -2.40867 -1.40245 1.76301 2.79394 -0.32379 -0.82061 -2.97527 1.29378 1.29972 -0.85493 -2.86906 -2.93101 1.19752 -0.81661 1.16107 -3.03095 -0.95493 -0.93609 1.15507 -3.05210 -2.99996 -0.90880 1.16722 -3.03933 -0.94933 1.16352 -0.95496 1.13504 -3.03530 1.12384 -3.06934 -0.95649 -0.06203 3.08666 3.05792 -0.07658 -1.01078 1.13160 -3.11662 1.09017 -3.05064 -1.01568 3.13239 -1.00842 1.02655 -2.80592 0.37162 -0.52134 2.65620 1.55044 -1.55520 1.70726 -1.41009 -0.45100 2.71484 -2.48434 0.68150 1.01758 -1.12466 3.12547 -3.13200 1.00894 -1.02411 -1.09518 3.04576 1.01272 2.97282 -0.20501 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0.00010 -0.00013 -0.00003 0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00133 -0.00102 0.00140 0.00073 -0.00050 -0.00039 -0.00060 -0.00049 -0.00059 -0.00048 0.00009 -0.00004 0.00002 0.00028 0.00014 0.00020 0.00031 0.00017 0.00023 0.00077 0.00070 0.00071 0.00081 0.00074 0.00075 0.00071 0.00064 0.00065 0.00047 0.00072 0.00054 0.00024 0.00049 0.00031 0.00033 0.00058 0.00039 0.00037 0.00025 0.00034 0.00022 0.00024 0.00011 0.00020 0.00023 0.00024 0.00028 0.00030 0.00031 0.00031 0.00033 0.00035 0.00147 0.00140 0.00152 0.00144 0.00137 0.00149 0.00150 0.00143 0.00155 0.00051 0.00050 0.00051 0.00042 0.00041 0.00042 0.00041 0.00040 0.00041 0.00001 0.00007 0.00012 0.00019 0.00022 0.00026 0.00009 0.00011 0.00015 -0.00002 0.00034 0.00037 0.00020 -0.00091 -0.00080 -0.00083 -0.00071 -0.00123 -0.00112 -0.00027 -0.00062 -0.00040 -0.00076 0.00000 -0.00036 -0.00043 -0.00044 -0.00025 -0.00048 -0.00049 -0.00030 -0.00039 -0.00039 -0.00021 0.00065 0.00054 0.00060 0.00048 -0.00017 -0.00079 0.00013 -0.00049 0.00105 0.00067 0.00076 0.00038 -0.00096 -0.00011 -0.00033 0.00052 2.38434 2.65848 2.66339 2.92440 2.93898 2.99814 2.94361 2.88945 2.96316 2.95375 2.93287 2.59077 2.92239 2.09773 2.09321 2.93226 2.84487 2.10098 2.92008 2.09371 2.09705 2.09228 2.09180 2.08638 2.08266 2.08728 2.79086 2.06343 2.08246 2.09028 2.08798 2.08979 2.08823 2.08871 2.74933 2.61974 2.60933 2.05535 2.05362 2.05208 1.85167 1.92832 1.78221 1.93844 1.96602 1.92725 1.91752 1.89593 1.93454 1.93786 1.92009 1.89673 1.87843 2.13458 1.94133 2.20708 1.95602 1.90400 1.91106 1.88970 1.93319 1.86740 1.80851 2.06020 1.84511 2.02176 1.81873 1.88787 1.99433 1.88848 1.89134 1.92730 1.89445 1.86325 1.93380 1.92782 1.91142 1.92810 1.90789 1.85299 1.91105 1.95421 1.94061 1.88396 1.88524 1.88661 1.93993 2.21564 2.12758 2.20641 2.21729 1.85885 1.96857 1.90447 1.93420 1.88197 1.88510 1.88717 1.91568 1.94374 1.94788 1.88776 1.87792 1.88865 2.22976 2.20128 1.85195 1.87297 2.19899 2.21027 1.92923 2.01330 2.34055 1.91894 2.01535 2.34877 0.00317 -3.12481 -0.00070 3.12680 -0.73519 2.38592 -2.83020 0.29091 1.40970 -1.75238 0.83716 -1.25534 2.98958 2.81790 0.72540 -1.31287 -1.31423 2.87645 0.83818 -0.38761 -2.64920 1.52001 -2.45604 1.56556 -0.54842 1.67067 -0.59091 -2.70489 2.99758 -1.19676 0.91570 -1.14011 0.94874 3.06119 1.03886 3.12772 -1.04302 0.70942 -2.40843 -1.40211 1.76323 2.79417 -0.32367 -0.82041 -2.97504 1.29402 1.30000 -0.85463 -2.86875 -2.93070 1.19785 -0.81627 1.16254 -3.02955 -0.95341 -0.93465 1.15644 -3.05061 -2.99846 -0.90737 1.16877 -3.03882 -0.94883 1.16403 -0.95455 1.13545 -3.03488 1.12425 -3.06894 -0.95609 -0.06202 3.08673 3.05805 -0.07639 -1.01055 1.13186 -3.11653 1.09028 -3.05049 -1.01570 3.13273 -1.00805 1.02675 -2.80683 0.37082 -0.52217 2.65549 1.54921 -1.55632 1.70698 -1.41071 -0.45140 2.71409 -2.48435 0.68114 1.01715 -1.12510 3.12522 -3.13248 1.00846 -1.02441 -1.09556 3.04537 1.01251 2.97347 -0.20447 -0.17485 2.93039 -3.11778 0.06851 0.00372 -3.09317 3.11767 -0.04106 -0.00426 3.12020 -0.00186 -3.12560 3.09466 -0.02908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.004733 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.417423e-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 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 12 17 18 5 6 7 10 5 8 13 14 11 9 19 20 12 15 21 9 22 23 24 25 26 27 28 12 29 30 31 32 33 34 35 16 17 18 36 37 38 1.2617 1.4068 1.4094 1.5475 1.5552 1.5868 1.5577 1.5291 1.568 1.5631 1.552 1.3709 1.5465 1.1101 1.1077 1.5516 1.5054 1.1118 1.5452 1.108 1.1097 1.1072 1.1069 1.1041 1.1021 1.1045 1.4769 1.0919 1.102 1.1062 1.1049 1.1059 1.1051 1.1053 1.4549 1.3863 1.3808 1.0877 1.0868 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 5 6 6 7 5 5 5 8 8 13 3 3 4 3 3 3 9 9 19 3 3 3 12 12 15 4 4 4 9 9 22 6 6 6 8 8 24 3 3 3 26 26 27 5 5 12 1 1 7 4 4 4 30 30 31 4 4 4 33 33 34 7 7 16 15 15 18 2 2 15 2 2 16 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 6 7 10 7 10 10 8 13 14 13 14 14 4 11 11 9 19 20 19 20 20 12 15 21 15 21 21 9 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 12 29 29 7 11 11 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 18 36 36 15 37 37 16 38 38 106.0889 110.4931 102.1015 111.072 112.6416 110.4188 109.8687 108.6294 110.8375 111.0337 110.013 108.6795 107.622 122.299 111.2295 126.4597 112.0722 109.1028 109.5005 108.2596 110.7641 106.9896 103.6147 118.0401 105.6985 115.8393 104.2166 108.1793 114.267 108.2041 108.3701 110.4257 108.54 106.7541 110.7858 110.4614 109.5137 110.4743 109.3158 106.1751 109.4819 111.9582 111.1891 107.9433 108.0261 108.1079 111.1531 126.9502 121.8955 126.4213 127.0471 106.4958 112.7999 109.111 110.8107 107.8312 108.0117 108.1297 109.7604 111.3694 111.6038 108.1601 107.5974 108.2111 127.7518 126.1267 106.1103 107.3103 125.9868 126.6463 110.5383 115.3521 134.1036 109.9514 115.4671 134.5753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 18 18 17 17 6 6 7 7 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 8 8 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 3 3 4 4 3 3 3 19 19 19 20 20 20 3 3 15 15 21 21 3 3 12 12 21 21 4 4 4 22 22 22 23 23 23 5 5 29 29 7 7 17 17 7 7 16 16 15 15 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 17 17 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 15 37 16 38 4 11 4 11 4 11 9 19 20 9 19 20 9 19 20 12 15 21 12 15 21 12 15 21 26 27 28 26 27 28 26 27 28 3 11 3 11 3 11 9 22 23 9 22 23 9 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 29 12 29 8 24 25 8 24 25 8 24 25 1 11 1 11 1 11 16 17 16 17 16 17 6 24 25 6 24 25 6 24 25 1 7 1 7 18 36 18 36 2 37 2 37 2 38 2 0.2573 -178.9798 -0.1202 179.1107 -42.0944 136.7257 -162.1241 16.696 80.8038 -100.3761 47.9605 -71.9233 171.2887 161.4381 41.5543 -75.2337 -75.3174 164.7988 48.0108 -22.253 -151.8279 87.0492 -140.7676 89.6575 -31.4653 95.6818 -33.8931 -155.0159 171.7216 -68.6103 52.4348 -65.3374 54.3307 175.3758 59.5038 179.1719 -59.783 40.6256 -138.0068 -80.3545 101.0131 160.0807 -18.5517 -47.0177 -170.4704 74.1284 74.4687 -48.984 -164.3852 -167.9346 68.6128 -46.7884 66.5247 -173.6606 -54.7136 -53.6341 66.1806 -174.8724 -171.885 -52.0703 66.8767 -174.1405 -54.3924 66.6649 -54.7153 65.0328 -173.9099 64.3915 -175.8604 -54.8031 -3.5538 176.8525 175.2061 -4.3876 -57.9132 64.8359 -178.5691 62.4619 -174.789 -58.194 179.4727 -57.7782 58.8168 -160.7673 21.2922 -29.8705 152.189 88.8338 -89.1067 97.8186 -80.7921 -25.8402 155.5491 -142.3424 39.0469 58.3031 -64.4385 179.0765 -179.4502 57.8082 -58.6769 -62.749 174.5094 58.0244 170.3299 -11.7465 -10.0525 167.8711 -178.6261 3.9705 0.2059 -177.1975 178.5694 -2.3907 -0.2872 178.7526 -0.0519 -179.0772 177.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995850 0.000000 3.613481 4.512867 0.000000 4.918948 7.145579 2.657416 0.000000 3.487994 5.859476 1.542196 1.514459 0.000000 4.848588 5.006003 1.538932 3.044338 2.531223 0.000000 2.458575 3.714165 1.576746 3.874640 2.438337 2.571757 0.000000 5.848726 7.360000 2.995062 1.553129 2.498881 2.532365 4.301625 0.000000 5.967408 6.361056 2.536652 2.580571 2.897974 1.533178 3.915940 1.531721 0.000000 4.320652 4.267435 1.531541 3.317656 2.509495 2.538343 2.561013 3.806825 3.147277 0.000000 2.410275 5.952379 2.388395 2.566888 1.343899 3.571653 2.429532 3.687518 4.184708 3.308058 0.000000 1.204410 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AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004914 0.000000 3.676561 4.653602 0.000000 4.989953 7.340614 2.694815 0.000000 3.556643 6.000268 1.547535 1.529137 0.000000 4.967589 5.073507 1.555155 3.075874 2.549213 0.000000 2.514770 3.751734 1.586752 3.894879 2.437669 2.614614 0.000000 5.951430 7.486071 3.021662 1.567955 2.515663 2.544690 4.323278 0.000000 6.086238 6.507365 2.572480 2.614908 2.923178 1.546492 3.965419 1.545228 0.000000 4.334922 4.535707 1.557685 3.425860 2.560204 2.556399 2.573757 3.890575 3.210201 0.000000 2.453242 6.052611 2.410559 2.590225 1.370937 3.628458 2.426992 3.735088 4.245538 3.345999 0.000000 1.261681 4.835452 2.466677 3.833613 2.349906 3.767417 1.551646 4.719929 4.829289 3.318902 1.476914 0.000000 5.778902 7.856822 3.418324 1.563091 2.545972 3.936509 4.774828 2.565008 3.244995 3.442156 3.517722 4.696342 0.000000 5.349914 8.513067 3.982252 1.551965 2.539762 4.384790 4.847848 2.534916 3.935358 4.846773 2.949679 4.384914 2.514088 0.000000 3.037089 2.295526 2.651399 5.234135 3.802403 3.488968 1.505423 5.594636 4.936064 2.941791 3.759958 2.590384 5.888574 6.293889 0.000000 3.134043 2.285002 3.687233 6.106400 4.653836 4.760735 2.657989 6.703684 6.098257 3.494900 4.389679 3.133978 6.518297 7.122555 1.454890 0.000000 4.299478 1.406822 3.482821 6.152599 4.840820 3.789068 2.578564 6.206685 5.283595 3.720245 4.988282 3.878821 6.833251 7.298249 1.386305 2.271098 0.000000 4.401917 1.409427 4.717081 7.283542 5.873323 5.528712 3.749892 7.715901 6.906735 4.394144 5.722272 4.451783 7.658324 8.386099 2.284471 1.380802 2.250471 0.000000 4.930263 5.295242 2.186497 3.440868 2.882839 1.110092 2.709831 2.785099 2.167888 3.499673 3.728241 3.799387 4.609695 4.459695 3.700180 5.097122 3.912505 5.857265 0.000000 5.480531 4.484238 2.189880 4.095989 3.502643 1.107694 2.980861 3.512863 2.198464 2.697164 4.502592 4.373782 4.746478 5.467495 3.374303 4.617078 3.305264 5.127724 1.782663 0.000000 2.961736 4.085236 2.169887 4.160299 2.856800 2.601235 1.111753 4.311619 4.001206 3.460602 2.855697 2.119176 5.300413 4.958697 2.132283 3.447756 2.767529 4.360714 2.231662 3.011912 0.000000 6.964076 8.489998 4.038506 2.184373 3.462343 3.510655 5.406547 1.107958 2.193236 4.692793 4.652327 5.746481 2.689542 2.820338 6.648439 7.716013 7.237047 8.717123 3.790100 4.364059 5.418950 0.000000 5.932640 7.660066 3.403511 2.187856 2.857230 2.791351 4.398410 1.109727 2.170187 4.578056 3.837027 4.757524 3.501586 2.642224 5.748183 6.965211 6.304418 7.975109 2.570965 3.797452 4.117203 1.779867 0.000000 6.484023 6.634040 2.867337 2.912065 3.296522 2.194220 4.397534 2.193270 1.107178 2.929749 4.655797 5.243483 2.972469 4.359047 5.192496 6.180877 5.555576 6.942214 3.093539 2.532676 4.670713 2.526850 3.094888 0.000000 6.986396 7.003031 3.524931 3.557037 3.948413 2.181876 4.766707 2.178208 1.106935 4.174269 5.223980 5.745328 4.200864 4.702457 5.647969 6.893398 5.772582 7.579297 2.483244 2.524583 4.617405 2.514475 2.482117 1.770304 0.000000 4.731867 3.701909 2.189180 4.434825 3.507895 2.834582 2.794813 4.677173 3.707190 1.104077 4.200360 3.844369 4.490747 5.874556 2.612643 3.108994 3.055701 3.704120 3.745670 2.531073 3.626060 5.489614 5.294642 3.412249 4.495129 0.000000 5.298999 5.460654 2.219234 3.263079 2.904339 2.782733 3.552159 3.594421 2.880542 1.102136 3.938208 4.227239 2.908373 4.764889 4.011966 4.560711 4.662115 5.381083 3.848958 2.938575 4.323960 4.183349 4.479066 2.260414 3.822632 1.784223 0.000000 3.916038 4.751190 2.211353 3.734201 2.765734 3.524796 2.823403 4.561053 4.151209 1.104519 3.174011 3.098284 3.571113 4.976350 3.099292 3.231705 4.124012 4.272219 4.360619 3.752949 3.871223 5.334621 5.244481 3.853898 5.176359 1.787087 1.786443 0.000000 2.820216 7.030738 3.471647 2.958741 2.207162 4.612456 3.462984 4.257478 5.046692 4.316406 1.091948 2.253409 3.803500 2.755338 4.748690 5.241845 6.008368 6.604531 4.639612 5.543463 3.793582 5.036078 4.286892 5.455996 6.005693 5.223460 4.806620 4.012317 0.000000 6.062363 7.399267 3.244471 2.234414 2.887771 3.642084 4.730951 2.795005 2.924167 2.889403 4.013555 4.943719 1.101984 3.499489 5.640780 6.246702 6.454854 7.259201 4.515223 4.242503 5.336315 2.938703 3.859558 2.314921 3.864716 3.826744 2.088796 3.172171 4.519071 0.000000 6.774497 8.909985 4.419704 2.190665 3.492976 4.711703 5.801057 2.842523 3.730169 4.483097 4.429693 5.702483 1.106162 2.667600 6.956203 7.621553 7.857502 8.751610 5.315933 5.529957 6.234650 2.521353 3.743300 3.442713 4.505916 5.494104 3.830257 4.651887 4.559079 1.784516 0.000000 5.451685 7.945864 3.752882 2.211635 2.766187 4.618509 4.892747 3.532673 4.191135 3.604879 3.358894 4.527553 1.104927 2.817391 5.938612 6.347824 7.028049 7.551814 5.285470 5.403194 5.556953 3.744288 4.360975 3.903705 5.208492 4.686016 3.234001 3.385574 3.469523 1.785561 1.790278 0.000000 6.455289 9.437525 4.824658 2.189087 3.492799 4.997525 5.833492 2.720083 4.230306 5.597551 4.045354 5.473062 2.778076 1.105887 7.266929 8.130508 8.203040 9.364965 5.088257 6.055268 5.903413 2.555604 2.855789 4.588856 4.839188 6.619950 5.332109 5.798799 3.834372 3.754397 2.470679 3.235804 0.000000 5.130517 8.452878 4.133127 2.208980 2.766415 4.427109 4.725215 2.830334 4.194999 5.271485 2.929031 4.234311 3.497268 1.105063 6.225337 7.153716 7.179484 8.404612 4.226989 5.534209 4.610453 3.282176 2.487116 4.847797 4.848362 6.218325 5.359294 5.456796 2.691469 4.389131 3.721803 3.809370 1.790510 0.000000 5.147811 8.767730 4.401800 2.212117 2.867054 5.109942 5.118378 3.514976 4.799592 5.089604 2.885747 4.356103 2.725035 1.105305 6.506652 7.138014 7.646068 8.463787 5.256632 6.160902 5.377319 3.792824 3.709752 5.090442 5.663249 6.161893 5.067324 4.975566 2.365815 3.788978 2.925312 2.576996 1.784315 1.790616 0.000000 2.737140 3.336350 3.980071 6.077566 4.636353 5.282164 3.032421 6.909514 6.498801 3.701995 4.159091 2.974416 6.377470 6.966814 2.271420 1.087654 3.321705 2.209619 5.655854 5.308245 3.933575 7.888479 7.215637 6.533093 7.397605 3.568371 4.730687 3.120336 4.854926 6.207366 7.479355 6.027667 7.999575 7.057583 6.815376 0.000000 5.037108 2.114110 3.767016 6.335133 5.159178 3.622144 3.061616 6.122221 5.092971 4.201159 5.464639 4.495050 7.125735 7.487254 2.280334 3.350778 1.086760 3.252381 3.580280 2.999556 2.907984 7.125834 6.119747 5.471470 5.382842 3.539112 5.011340 4.814474 6.500520 6.728918 8.080872 7.472060 8.319079 7.297165 7.974784 4.384666 0.000000 5.198326 2.117071 5.740385 8.264540 6.864663 6.570964 4.808132 8.743101 7.913642 5.270218 6.665904 5.390102 8.539857 9.364374 3.363232 2.278299 3.251830 1.085935 6.932302 6.123372 5.433344 9.724145 9.038412 7.877963 8.585316 4.543089 6.203644 5.046589 7.496247 8.106337 9.634217 8.364790 10.346580 9.415555 9.381591 2.794016 4.175144 0.000000 0.8354928 0.2798629 0.2399976 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= 215 215 215 215 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10180 LenP2D= 33781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.56D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.703362452075 -770.762413005373 -0.059050553298 -770.986978192994 -0.224565187621 -770.101783822962 0.885194370032 -770.968416807888 -0.866632984927 -771.072301254448 -0.103884446560 -771.074234746204 -0.001933491755 -771.074384652580 -0.000149906376 -771.074455089184 -0.000070436604 -771.074457464620 -0.000002375436 -771.074728986976 -0.000271522355 -771.074729717780 -0.000000730804 -771.074729612448 0.000000105331 -771.074729775883 -0.000000163435 -771.074729780643 -0.000000004759 -771.074729781527 -0.000000000884 -771.074729781614 -0.000000000087 -771.074729781599 0.000000000015 -771.074729781646 -0.000000000046 -771.074729782 19 7.680592716726e+02 -4.545338674306e+03 1.630932631577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56630891e+00 1.02109595e+00 1.25464509e-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 8 8 6 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 0.050125674 -0.069567700 -0.002745169 0.002826051 0.002974647 0.000324672 0.001638124 -0.006091606 -0.011131765 -0.005354258 -0.006488339 -0.004538853 -0.003685853 0.019129351 -0.003350150 0.000562354 0.005895978 -0.002193798 -0.009905148 0.002325248 -0.004301504 -0.003403437 0.003018603 -0.002591972 -0.001706376 0.010284302 -0.001674177 0.000590098 0.005819108 0.009548992 0.013970275 -0.015266830 -0.003537780 -0.049537269 0.061167990 0.001158885 0.000271253 0.006016964 0.007153300 0.000202944 -0.002814354 0.001600406 0.008973428 -0.002769252 -0.001618507 -0.005161043 -0.000462122 -0.000981321 0.006066550 -0.003171636 0.003018459 0.005088005 0.005737231 0.001124098 -0.001717424 -0.001808349 -0.000542108 0.001425938 0.000893171 0.001089137 -0.004143592 -0.000822504 0.007336663 -0.001530189 -0.000847038 0.001861435 0.001642770 -0.000937161 -0.000942946 0.000078614 0.000082795 0.000058713 -0.000314214 -0.000060494 -0.000108470 0.003572819 0.003236664 -0.001737267 0.004531158 0.001389008 0.000151011 0.000669056 -0.004140455 0.002725867 -0.007420173 -0.007999452 0.000797884 -0.005290131 -0.000241990 0.001918630 -0.007707885 0.001639587 -0.001134950 0.001857235 -0.005003865 0.002856681 -0.006032961 0.004101670 0.000988340 0.001913857 -0.000918787 -0.006193552 0.000674181 -0.004814888 0.004432512 0.001349090 -0.006258435 0.002535147 -0.007110704 0.012822884 -0.009165585 0.011991184 -0.006049945 0.007809043 0.069567700 0.012054559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.089022431420 -771.089048930205 -0.000026498785 -771.089046778380 0.000002151825 -771.089049240366 -0.000002461986 -771.089049275963 -0.000000035598 -771.089049290129 -0.000000014166 -771.089049291653 -0.000000001524 -771.089049291633 0.000000000020 -771.089049291658 -0.000000000025 -771.089049292 9 7.671871234350e+02 -4.507723207771e+03 1.612676851601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822970 -18.744376 -9.978239 -9.945933 -9.944415 -9.933640 -9.932550 -9.932240 -9.919271 -9.913237 -9.904540 -9.904442 -9.903933 -9.903746 -9.899821 -9.896851 -9.892752 -9.891052 -1.009235 -0.938141 -0.804437 -0.754504 -0.727863 -0.720022 -0.678270 -0.667911 -0.639850 -0.626695 -0.618720 -0.593198 -0.544769 -0.532893 -0.519579 -0.507880 -0.486251 -0.462225 -0.452312 -0.440772 -0.421477 -0.408568 -0.398168 -0.395694 -0.389166 -0.384723 -0.381457 -0.373499 -0.365701 -0.359643 -0.353858 -0.349100 -0.346200 -0.342615 -0.328967 -0.327970 -0.314491 -0.312610 -0.309673 -0.304187 -0.295611 -0.290382 -0.284294 -0.271265 -0.235817 -0.231767 -0.203210 -0.189963 -0.084857 -0.030792 0.007024 0.024240 0.064514 0.073902 0.080737 0.086070 0.093348 0.099256 0.104812 0.109985 0.112391 0.116308 0.122452 0.124078 0.132505 0.133477 0.135964 0.139817 0.150368 0.155435 0.156652 0.162705 0.165309 0.175607 0.179306 0.182278 0.192086 0.194871 0.202221 0.209571 0.214631 0.219919 0.223882 0.227114 0.236132 0.243321 0.246944 0.247871 0.267398 0.270716 0.278556 0.292452 0.294651 0.302278 0.308287 0.314615 0.319422 0.329840 0.331743 0.339966 0.344980 0.347907 0.361487 0.369200 0.375603 0.384507 0.388484 0.397352 0.402145 0.404783 0.407271 0.414055 0.426155 0.436669 0.445530 0.448822 0.461288 0.474342 0.488809 0.491898 0.495939 0.504818 0.520247 0.531595 0.535033 0.550407 0.554363 0.563554 0.595348 0.609371 0.611261 0.630546 0.651184 0.663840 0.669607 0.688295 0.713169 0.719374 0.744597 0.772456 0.781096 0.792639 0.806837 0.841494 0.849393 0.866670 0.890604 0.901206 0.908296 0.926058 0.936937 0.941077 0.973126 0.979924 0.994139 1.000201 1.017851 1.029306 1.056287 1.066000 1.071706 1.092487 1.107228 1.122241 1.132555 1.151002 1.154571 1.163068 1.177055 1.181460 1.197741 1.220487 1.250179 1.274785 1.302573 1.311185 1.366670 1.392057 1.412845 1.445704 1.466889 1.534225 1.692260 1.710621 22.348207 22.445497 22.478060 22.528254 22.569831 22.585073 22.616579 22.625242 22.636670 22.666457 22.675574 22.686507 22.712236 22.743031 22.746030 22.763347 41.479550 41.567937 29.116462 29.116899 15.955370 15.956517 15.955386 15.959433 15.958448 15.954123 15.955068 15.954496 15.957556 15.952207 15.957424 15.957327 15.954141 15.956228 15.956052 15.955433 2.500121 2.635603 1.389241 1.443823 1.665274 1.431977 1.723026 1.480107 1.644383 1.338577 1.394477 1.456246 1.515822 1.430989 1.518730 1.388597 1.505024 1.222435 1.320900 1.041769 1.070490 1.250850 1.130315 1.405103 1.124807 1.271949 1.248328 1.352387 1.444742 1.717911 1.333584 1.204794 1.236136 1.198196 1.344086 1.367507 1.292934 1.614856 1.791481 1.579364 1.296084 1.188977 1.435154 1.422889 1.564428 1.556131 1.388008 2.186378 1.808940 1.794728 1.672230 1.528722 1.095032 1.520505 1.341399 1.152231 1.205163 1.183943 1.180169 1.157160 1.373872 1.225450 1.174568 1.283581 1.308833 1.260060 1.114204 1.312728 1.236749 1.321258 1.407910 1.150783 1.046075 1.240932 1.302592 1.195833 1.209896 1.413014 1.436655 1.432736 1.506659 1.630151 1.401045 1.408233 1.708454 1.426317 1.313259 1.626146 1.497767 1.468692 1.449513 1.380424 1.665856 1.488044 1.559576 1.682558 1.508932 1.609542 1.626369 1.822187 1.709726 1.722629 2.019655 1.975297 1.643507 2.027564 2.173572 2.119433 2.166679 2.249044 1.844877 2.144247 1.975957 2.040913 2.469127 2.140897 2.092857 2.073118 2.271002 1.818781 2.280961 2.050016 2.695376 2.113235 2.575327 1.967928 2.332278 1.864184 1.833128 1.979199 2.328159 2.231371 2.347296 2.459014 2.268452 2.166024 2.060108 2.272606 2.428230 2.251709 2.215126 2.518547 2.379667 2.606237 2.674492 2.636730 2.668434 2.852844 2.888966 2.936836 2.804747 2.961423 2.883014 2.935212 3.011531 3.013604 3.014877 2.888655 2.851716 2.820308 2.749976 2.911626 2.736293 2.792321 2.679697 2.768706 2.650989 2.733950 2.727063 2.725040 2.767067 2.775138 2.764999 2.894392 2.783712 2.914456 2.818763 2.889499 2.860617 3.198281 2.943377 3.419541 5.171498 5.189066 57.409724 57.404751 57.402445 57.408322 57.411767 57.400040 57.404152 57.393352 57.401138 57.398301 57.396118 57.392112 57.395429 57.387350 57.391808 57.400254 105.848063 105.843084 7.671871234350D+02 PT4055.800S Fri Oct 6 06:59:11 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 O O C 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 -0.167275 -0.198906 0.152246 0.184223 0.452717 -0.461844 -0.383960 -0.443539 -0.471558 -0.769662 -0.576042 0.072903 -0.735069 -0.758759 0.399880 -0.385240 -0.374918 -0.213956 0.207954 0.216169 0.255232 0.209712 0.209698 0.212889 0.215589 0.251420 0.207202 0.236012 0.284783 0.214686 0.224805 0.228176 0.224310 0.226651 0.218245 0.292550 0.277385 0.265288 0.00000 -9.93364 -9.93255 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85914 0.97721 0.86000 1.23312 1.15347 0.98064 0.35843 0.28779 0.35713 1.13241 0.85929 0.96115 0.87943 1.13719 1.17197 1.10569 0.29479 0.35857 0.30388 1.17439 0.81378 0.71865 0.60732 0.83942 0.86726 0.85775 -0.00022 0.01866 -0.04078 1.17437 0.81389 0.72247 0.54576 0.84942 0.86916 0.85484 0.01688 0.00783 -0.01404 1.17455 0.81372 0.76126 0.44861 0.90584 0.92642 0.68581 -0.19538 -0.14394 0.18321 1.17430 0.81415 0.72204 0.65351 0.88257 0.88250 0.89132 0.12488 0.13838 0.16920 1.17427 0.81386 0.71624 0.68196 0.86802 0.86924 0.90894 0.06577 0.06346 0.21886 1.17432 0.81416 0.72230 0.65265 0.89531 0.85553 0.89716 0.16264 0.08277 0.17513 1.17428 0.81420 0.72013 0.64407 0.85313 0.88794 0.91887 0.06671 0.15647 0.22708 1.17424 0.81417 0.72207 0.73767 0.92709 0.92144 0.85905 0.21470 0.23814 0.14965 1.17435 0.81394 0.74527 0.60737 0.90132 0.94633 0.78252 0.14647 0.15806 0.26568 1.17465 0.81377 0.78907 0.35077 0.90282 0.87837 0.67845 0.07960 0.07473 0.17523 1.17427 0.81423 0.72500 0.71123 0.91727 0.92488 0.85686 0.21897 0.23969 0.13861 1.17426 0.81424 0.72423 0.71900 0.89552 0.89261 0.91642 0.20425 0.16630 0.23134 1.17432 0.81403 0.75151 0.39261 0.89550 0.86510 0.85291 -0.12639 -0.02330 -0.01470 1.17434 0.81409 0.75039 0.54698 0.87789 0.89626 0.86127 0.04128 0.20013 0.22056 1.17440 0.81413 0.75923 0.54646 0.74113 0.93377 0.88612 0.10377 0.20032 0.20894 1.17446 0.81418 0.77088 0.47414 0.96676 0.77593 0.80127 0.15236 0.11978 0.14636 0.51406 0.28797 0.51429 0.26547 0.50699 0.24067 0.51410 0.27968 0.51331 0.28112 0.51532 0.27675 0.51355 0.27045 0.50924 0.24169 0.51526 0.27188 0.51075 0.26190 0.51206 0.21354 0.51497 0.26569 0.51046 0.26957 0.51018 0.26499 0.51083 0.27099 0.51088 0.26508 0.51172 0.27269 0.50907 0.21609 0.51326 0.21802 0.51120 0.22983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C 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 -0.199477 -0.204374 0.143766 0.159421 0.439900 -0.452850 -0.380620 -0.431975 -0.462899 -0.758219 -0.541308 0.082555 -0.721023 -0.738163 0.418412 -0.383191 -0.368271 -0.196118 0.197969 0.220235 0.252343 0.206218 0.205570 0.207934 0.215993 0.249068 0.212864 0.227354 0.274401 0.219340 0.219971 0.224832 0.218182 0.224043 0.215587 0.274840 0.268722 0.258967 0.00000 -1.66957080e+00 1.21545183e+00 2.16232518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2436 3.0894 0.5496 5.2777 -107.0867 -117.4770 -104.3648 2.4045 3.8699 -4.2485 2.5561 -7.8341 5.2780 2.4045 3.8699 -4.2485 9.5055 21.0367 -18.5074 -14.6671 -14.5830 23.6490 21.1817 -3.6052 -1.7774 -8.6984 -4400.5241 -1398.2429 -577.6895 -84.7743 128.4094 67.1382 -4.9782 -2.1918 10.6432 -1015.2954 -818.3703 -301.6819 -16.9671 -0.8979 2.1857 0 -771.0890493 7.375E-9 2.825E-5 1.9004193,-5.8244874,3.9240681,1.7876983,2.8771984,-3.1586719 C01 [X(C16H20O2)] -1.6695708 1.2154518 0.2162325 @ -0.000005519 -0.000014136 0.000001738 -0.000000769 -0.000105434 -0.000030541 0.000069244 -0.000049736 -0.000068405 0.000072904 -0.000005111 0.000023241 -0.000092022 0.000049236 -0.000009397 -0.000036758 0.000035324 -0.000023895 -0.000027781 0.000044996 0.000041862 -0.000019364 0.000043186 -0.000022883 0.000024843 -0.000054486 -0.000031149 -0.000010510 0.000046354 -0.000004694 0.000015410 -0.000071753 0.000012716 -0.000020677 0.000004543 -0.000001486 -0.000026574 -0.000020389 -0.000013556 -0.000017884 0.000007700 -0.000014092 -0.000031601 0.000004131 0.000013526 0.000023169 -0.000026191 -0.000042702 -0.000004785 0.000039915 -0.000007005 0.000014837 0.000057511 0.000065365 0.000019505 -0.000012542 0.000014630 0.000000598 -0.000013343 0.000003154 0.000028534 -0.000027051 -0.000021208 0.000008791 -0.000002974 -0.000003141 -0.000003415 -0.000004727 0.000007369 0.000001675 0.000021490 -0.000008783 -0.000002819 0.000007681 -0.000002893 -0.000016296 -0.000004665 0.000026979 0.000032714 -0.000017116 0.000006250 -0.000002529 0.000007239 0.000020363 -0.000002850 0.000022172 0.000010675 -0.000004610 -0.000000733 -0.000017590 0.000022493 0.000002792 0.000016790 -0.000008676 0.000030512 0.000010973 0.000009040 -0.000004322 -0.000001349 0.000002100 0.000000316 0.000013082 -0.000007561 0.000001445 0.000000739 0.000002855 0.000015813 0.000008465 0.000002716 -0.000007933 0.000025668 -0.000008425 0.000000289 0.000001183 224.1699999999999 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000180226 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24499.inp" -scrdir="/scratch/" chk=000180226-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000068 0.029486 0.008460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.349522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.7701979088 220 512 220 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004913 0.000000 3.676562 4.653601 0.000000 4.989953 7.340613 2.694815 0.000000 3.556643 6.000268 1.547535 1.529137 0.000000 4.967589 5.073507 1.555155 3.075874 2.549212 0.000000 2.514770 3.751734 1.586752 3.894879 2.437668 2.614613 0.000000 5.951431 7.486071 3.021662 1.567955 2.515664 2.544690 4.323278 0.000000 6.086238 6.507364 2.572480 2.614908 2.923178 1.546492 3.965419 1.545228 0.000000 4.334922 4.535708 1.557685 3.425859 2.560204 2.556399 2.573757 3.890575 3.210201 0.000000 2.453242 6.052611 2.410560 2.590226 1.370937 3.628457 2.426992 3.735088 4.245538 3.345999 0.000000 1.261681 4.835452 2.466677 3.833612 2.349905 3.767416 1.551647 4.719929 4.829289 3.318902 1.476914 0.000000 5.778903 7.856822 3.418324 1.563091 2.545973 3.936509 4.774828 2.565007 3.244995 3.442156 3.517722 4.696342 0.000000 5.349914 8.513067 3.982252 1.551965 2.539763 4.384790 4.847848 2.534916 3.935359 4.846773 2.949679 4.384913 2.514088 0.000000 3.037088 2.295527 2.651399 5.234134 3.802402 3.488967 1.505423 5.594636 4.936063 2.941791 3.759957 2.590384 5.888574 6.293889 0.000000 3.134042 2.285002 3.687233 6.106400 4.653836 4.760735 2.657989 6.703684 6.098257 3.494901 4.389679 3.133979 6.518298 7.122555 1.454890 0.000000 4.299478 1.406822 3.482821 6.152599 4.840819 3.789068 2.578563 6.206685 5.283595 3.720245 4.988282 3.878821 6.833251 7.298248 1.386306 2.271098 0.000000 4.401916 1.409427 4.717081 7.283541 5.873322 5.528712 3.749892 7.715901 6.906735 4.394144 5.722271 4.451783 7.658324 8.386098 2.284472 1.380801 2.250471 0.000000 4.930264 5.295241 2.186497 3.440868 2.882838 1.110092 2.709831 2.785099 2.167888 3.499673 3.728241 3.799387 4.609695 4.459696 3.700180 5.097122 3.912505 5.857265 0.000000 5.480532 4.484238 2.189880 4.095989 3.502643 1.107695 2.980861 3.512863 2.198464 2.697164 4.502592 4.373782 4.746479 5.467495 3.374303 4.617078 3.305264 5.127724 1.782663 0.000000 2.961737 4.085236 2.169887 4.160298 2.856799 2.601235 1.111754 4.311619 4.001206 3.460603 2.855697 2.119176 5.300413 4.958697 2.132282 3.447756 2.767528 4.360713 2.231662 3.011912 0.000000 6.964077 8.489998 4.038507 2.184373 3.462343 3.510655 5.406547 1.107958 2.193237 4.692793 4.652328 5.746480 2.689542 2.820338 6.648439 7.716013 7.237047 8.717123 3.790100 4.364060 5.418950 0.000000 5.932640 7.660065 3.403511 2.187856 2.857230 2.791350 4.398410 1.109728 2.170187 4.578056 3.837027 4.757524 3.501586 2.642225 5.748183 6.965212 6.304417 7.975109 2.570964 3.797452 4.117203 1.779867 0.000000 6.484022 6.634039 2.867337 2.912064 3.296522 2.194220 4.397533 2.193269 1.107178 2.929749 4.655797 5.243482 2.972470 4.359046 5.192496 6.180877 5.555576 6.942213 3.093539 2.532676 4.670713 2.526851 3.094888 0.000000 6.986397 7.003030 3.524931 3.557037 3.948413 2.181876 4.766707 2.178209 1.106935 4.174269 5.223981 5.745328 4.200864 4.702457 5.647969 6.893399 5.772582 7.579297 2.483244 2.524583 4.617405 2.514475 2.482117 1.770304 0.000000 4.731867 3.701909 2.189180 4.434825 3.507895 2.834583 2.794813 4.677174 3.707190 1.104078 4.200360 3.844369 4.490748 5.874556 2.612643 3.108994 3.055700 3.704119 3.745670 2.531074 3.626060 5.489615 5.294642 3.412250 4.495129 0.000000 5.299000 5.460653 2.219234 3.263080 2.904340 2.782734 3.552159 3.594421 2.880543 1.102136 3.938209 4.227240 2.908374 4.764889 4.011966 4.560712 4.662115 5.381083 3.848958 2.938575 4.323960 4.183350 4.479066 2.260414 3.822632 1.784223 0.000000 3.916037 4.751190 2.211353 3.734201 2.765733 3.524796 2.823403 4.561053 4.151209 1.104519 3.174011 3.098284 3.571113 4.976349 3.099292 3.231705 4.124012 4.272219 4.360619 3.752949 3.871223 5.334621 5.244481 3.853898 5.176359 1.787087 1.786443 0.000000 2.820217 7.030738 3.471647 2.958741 2.207162 4.612455 3.462985 4.257478 5.046692 4.316406 1.091948 2.253409 3.803500 2.755338 4.748690 5.241845 6.008368 6.604531 4.639612 5.543464 3.793582 5.036078 4.286892 5.455996 6.005693 5.223460 4.806621 4.012317 0.000000 6.062362 7.399267 3.244470 2.234414 2.887771 3.642084 4.730950 2.795004 2.924168 2.889402 4.013555 4.943718 1.101984 3.499489 5.640780 6.246702 6.454853 7.259200 4.515223 4.242503 5.336315 2.938703 3.859558 2.314922 3.864716 3.826744 2.088797 3.172170 4.519070 0.000000 6.774497 8.909985 4.419704 2.190665 3.492976 4.711703 5.801057 2.842522 3.730169 4.483096 4.429693 5.702482 1.106161 2.667600 6.956203 7.621553 7.857502 8.751609 5.315933 5.529957 6.234650 2.521353 3.743300 3.442713 4.505916 5.494104 3.830257 4.651886 4.559079 1.784515 0.000000 5.451685 7.945863 3.752882 2.211636 2.766187 4.618509 4.892747 3.532673 4.191135 3.604879 3.358895 4.527552 1.104927 2.817391 5.938612 6.347824 7.028049 7.551813 5.285471 5.403194 5.556953 3.744288 4.360975 3.903704 5.208492 4.686016 3.234002 3.385573 3.469523 1.785561 1.790278 0.000000 6.455289 9.437525 4.824658 2.189087 3.492799 4.997524 5.833491 2.720083 4.230306 5.597551 4.045354 5.473062 2.778076 1.105887 7.266928 8.130508 8.203039 9.364965 5.088257 6.055268 5.903413 2.555603 2.855789 4.588856 4.839188 6.619951 5.332110 5.798799 3.834372 3.754397 2.470680 3.235805 0.000000 5.130516 8.452877 4.133127 2.208980 2.766414 4.427108 4.725215 2.830334 4.194999 5.271484 2.929031 4.234310 3.497267 1.105063 6.225336 7.153716 7.179483 8.404612 4.226989 5.534209 4.610452 3.282176 2.487117 4.847797 4.848362 6.218325 5.359294 5.456796 2.691468 4.389131 3.721803 3.809371 1.790510 0.000000 5.147811 8.767730 4.401800 2.212117 2.867054 5.109942 5.118378 3.514976 4.799592 5.089603 2.885748 4.356103 2.725034 1.105305 6.506652 7.138015 7.646068 8.463787 5.256633 6.160903 5.377319 3.792824 3.709753 5.090442 5.663249 6.161893 5.067325 4.975566 2.365815 3.788978 2.925312 2.576996 1.784315 1.790616 0.000000 2.737140 3.336350 3.980072 6.077567 4.636353 5.282164 3.032422 6.909515 6.498802 3.701996 4.159092 2.974417 6.377470 6.966815 2.271421 1.087655 3.321705 2.209619 5.655854 5.308246 3.933576 7.888480 7.215638 6.533093 7.397606 3.568371 4.730687 3.120336 4.854927 6.207366 7.479355 6.027667 7.999575 7.057583 6.815376 0.000000 5.037108 2.114109 3.767016 6.335133 5.159177 3.622144 3.061616 6.122221 5.092970 4.201159 5.464638 4.495049 7.125735 7.487254 2.280334 3.350777 1.086759 3.252380 3.580280 2.999556 2.907984 7.125834 6.119747 5.471470 5.382842 3.539112 5.011340 4.814474 6.500520 6.728918 8.080871 7.472060 8.319079 7.297165 7.974784 4.384666 0.000000 5.198326 2.117071 5.740386 8.264541 6.864663 6.570964 4.808132 8.743102 7.913643 5.270219 6.665905 5.390103 8.539857 9.364375 3.363233 2.278299 3.251830 1.085935 6.932302 6.123372 5.433344 9.724145 9.038412 7.877963 8.585316 4.543089 6.203644 5.046589 7.496248 8.106337 9.634217 8.364790 10.346580 9.415555 9.381591 2.794016 4.175144 0.000000 C16H20O2 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 0 224.1699999999999 AuxInfo=1/0/N:13,14,10,9,16,8,6,18,11,17,15,12,5,7,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1OCCC3CCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s6s8;s3;s5;s1s7s11;s4;s4;s7;s15;s2s15;s2s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8354928 0.2798629 0.2399976 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10180 LenP2D= 33781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.56D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.727432871760 -770.747861460939 -0.020428589179 -770.957928614254 -0.210067153315 -768.426166401668 2.531762212585 -770.807703246932 -2.381536845263 -771.077423467039 -0.269720220107 -771.086801012273 -0.009377545234 -771.088164277702 -0.001363265430 -771.088782810428 -0.000618532725 -771.088790306037 -0.000007495609 -771.088994555005 -0.000204248968 -771.088993591185 0.000000963820 -771.088995072466 -0.000001481280 -771.088995206422 -0.000000133956 -771.088995292089 -0.000000085668 -771.088995301791 -0.000000009702 -771.088995301993 -0.000000000202 -771.088995302026 -0.000000000033 -771.088995302037 -0.000000000011 -771.088995302 19 7.671874274874e+02 -4.507723595925e+03 1.612676975227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908140. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.83D+02 8.00D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.15D+02 2.60D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.34D-01 6.83D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.52D-04 1.58D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.89D-08 1.12D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.61D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.02D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.100 -5.321 165.482 -3.115 5.306 129.231 338.998 -28.352 335.753 -2.035 13.934 231.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3202.500S Fri Oct 6 07:12:49 2017 -18.82297 -18.74437 -9.97824 -9.94594 -9.94441 -9.93364 -9.93254 -9.93223 -9.91926 -9.91324 -9.90454 -9.90444 -9.90392 -9.90374 -9.89983 -9.89685 -9.89275 -9.89105 -1.00923 -0.93814 -0.80443 -0.75450 -0.72786 -0.72002 -0.67827 -0.66791 -0.63985 -0.62669 -0.61872 -0.59320 -0.54477 -0.53289 -0.51958 -0.50788 -0.48625 -0.46222 -0.45231 -0.44077 -0.42147 -0.40856 -0.39817 -0.39569 -0.38916 -0.38472 -0.38145 -0.37350 -0.36570 -0.35964 -0.35386 -0.34910 -0.34620 -0.34262 -0.32897 -0.32797 -0.31449 -0.31261 -0.30967 -0.30419 -0.29561 -0.29038 -0.28429 -0.27126 -0.23582 -0.23177 -0.20321 -0.18996 -0.08485 -0.03079 0.00703 0.02424 0.06452 0.07391 0.08074 0.08607 0.09335 0.09926 0.10482 0.10998 0.11240 0.11632 0.12245 0.12409 0.13251 0.13348 0.13597 0.13982 0.15037 0.15544 0.15666 0.16271 0.16531 0.17561 0.17931 0.18228 0.19209 0.19487 0.20222 0.20957 0.21464 0.21992 0.22388 0.22711 0.23613 0.24333 0.24695 0.24788 0.26741 0.27073 0.27856 0.29246 0.29466 0.30228 0.30830 0.31463 0.31943 0.32984 0.33174 0.33997 0.34499 0.34790 0.36149 0.36921 0.37561 0.38451 0.38849 0.39736 0.40214 0.40478 0.40728 0.41407 0.42616 0.43668 0.44554 0.44882 0.46129 0.47435 0.48882 0.49192 0.49595 0.50486 0.52026 0.53160 0.53504 0.55042 0.55437 0.56358 0.59537 0.60936 0.61127 0.63054 0.65117 0.66387 0.66960 0.68829 0.71317 0.71938 0.74460 0.77245 0.78111 0.79264 0.80685 0.84149 0.84941 0.86667 0.89062 0.90121 0.90831 0.92607 0.93696 0.94108 0.97314 0.97991 0.99414 1.00020 1.01785 1.02931 1.05629 1.06601 1.07171 1.09249 1.10723 1.12224 1.13256 1.15100 1.15457 1.16307 1.17705 1.18146 1.19774 1.22049 1.25017 1.27479 1.30258 1.31118 1.36667 1.39205 1.41285 1.44570 1.46689 1.53422 1.69226 1.71061 22.34821 22.44550 22.47806 22.52826 22.56984 22.58507 22.61658 22.62524 22.63667 22.66646 22.67558 22.68651 22.71224 22.74303 22.74604 22.76335 41.47955 41.56794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C 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 -0.199483 -0.204367 0.144069 0.159367 0.439758 -0.453048 -0.380441 -0.431797 -0.462744 -0.758274 -0.541276 0.082560 -0.721012 -0.738229 0.418319 -0.383174 -0.368268 -0.196140 0.197954 0.220230 0.252268 0.206188 0.205516 0.207871 0.215967 0.249073 0.212866 0.227350 0.274390 0.219326 0.219985 0.224824 0.218199 0.224045 0.215591 0.274844 0.268721 0.258974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.199483 -0.204367 0.144069 0.159367 0.439758 -0.034864 -0.128173 -0.020093 -0.038906 -0.068986 -0.266887 0.082560 -0.056878 -0.080394 0.418319 -0.108330 -0.099547 0.062834 0.00000 1.67108688e+00 -1.19752827e+00 2.90447333e-01 2.10099752e+02 -5.32111223e+00 1.65482332e+02 -3.11498934e+00 5.30595181e+00 1.29231486e+02 -16.2242 -3.0777 -0.0008 -0.0008 0.0004 8.6017 36.8854 40.4433 78.6112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7842 40.4220 78.6098 97.8630 133.4336 152.8260 181.7932 211.8090 222.8897 248.2670 255.0173 261.1101 271.6834 286.0966 298.1264 303.3647 328.8529 355.6117 367.0008 424.8292 446.8855 498.2607 518.7261 544.3592 584.6802 590.2946 626.4669 662.2913 686.8743 713.5000 719.3478 761.5912 780.6004 794.3046 837.0227 849.5633 862.6815 862.9440 874.7955 880.1362 892.9433 925.6837 934.0323 947.6969 978.7262 984.3871 986.3692 991.6416 1008.1850 1029.9738 1049.8343 1057.2383 1073.8487 1120.6074 1122.9961 1137.3495 1157.7287 1174.2178 1181.0867 1187.2869 1204.9726 1215.0235 1238.4030 1242.1418 1256.1573 1282.6683 1296.5131 1302.7769 1329.6578 1337.7182 1342.0105 1372.9996 1380.6137 1385.4241 1393.8656 1453.1064 1459.7504 1463.4893 1466.3200 1471.2461 1475.9558 1476.7650 1480.2043 1486.1690 1493.6270 1577.2699 1597.4880 1626.7221 2956.9963 2962.2787 2965.7351 2976.1565 2983.6812 2987.9937 2992.0960 3023.9849 3027.1710 3044.5830 3069.6427 3075.9439 3079.2647 3086.2814 3095.0088 3104.5204 3182.6000 3230.5495 3245.9604 3270.2339 4.2693 4.2043 5.0635 3.2242 4.1740 3.3895 1.0596 2.4895 2.0824 1.7469 2.4533 1.8720 1.9676 2.4160 2.7996 3.5831 2.4722 2.7347 2.0924 3.0368 3.2085 2.8871 3.9052 3.5726 3.8982 3.9738 2.6283 2.3818 3.6925 1.9199 2.0565 1.6854 2.3493 3.3432 2.1127 5.7541 2.2570 1.5192 1.9573 2.0138 2.2834 1.8716 1.5760 1.9680 1.5614 2.1434 2.1888 2.8177 1.8771 1.8237 2.5015 1.7316 1.7787 1.6978 1.9675 1.8286 1.9912 2.2078 1.8506 2.2830 1.4126 2.1058 2.1074 1.6098 1.6299 1.5599 2.4050 2.1373 1.3951 1.5448 1.4259 1.2040 3.2333 1.2618 1.2010 1.0734 1.0721 1.0539 1.0730 1.0730 1.0794 3.4993 1.1017 1.0675 1.0603 6.2990 7.9873 11.4719 1.0790 1.0632 1.0603 1.0355 1.0369 1.0603 1.0384 1.1009 1.0964 1.1028 1.0998 1.0991 1.1001 1.0998 1.0993 1.0966 1.0966 1.0925 1.0989 1.1084 0.0034 0.0040 0.0184 0.0182 0.0438 0.0466 0.0206 0.0658 0.0610 0.0634 0.0940 0.0752 0.0856 0.1165 0.1466 0.1943 0.1575 0.2038 0.1661 0.3229 0.3775 0.4223 0.6191 0.6237 0.7851 0.8158 0.6077 0.6155 1.0264 0.5759 0.6270 0.5760 0.8434 1.2428 0.8721 2.4469 0.9896 0.6665 0.8825 0.9191 1.0727 0.9449 0.8101 1.0414 0.8812 1.2237 1.2547 1.6325 1.1242 1.1399 1.6244 1.1404 1.2084 1.2561 1.4619 1.3937 1.5724 1.7935 1.5210 1.8961 1.2085 1.8316 1.9042 1.4634 1.5153 1.5121 2.3819 2.1373 1.4532 1.6287 1.5131 1.3373 3.6311 1.4270 1.3748 1.3353 1.3460 1.3300 1.3592 1.3685 1.3854 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