Gaussian 09 GINC-KIMIK2062 CBGUSER 000061401 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 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31939.inp" -scrdir="/scratch/" chk=000061401.chk nprocshared=4 mem=3GB #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 000061401 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 8 11 14 4 5 7 15 6 16 17 8 18 19 9 20 21 22 23 24 25 26 10 27 12 13 14 28 29 30 31 32 33 34 35 36 1.4225 1.4208 1.2263 1.5465 1.5402 1.5338 1.0973 1.5356 1.0984 1.0983 1.525 1.0931 1.0967 1.5033 1.0979 1.0904 1.0951 1.0941 1.0957 1.0948 1.0965 1.3466 1.0895 1.5062 1.5022 1.5059 1.0949 1.095 1.0949 1.0904 1.0965 1.095 1.0946 1.0947 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 3 3 3 22 22 23 1 1 1 5 5 25 6 6 10 9 9 12 1 1 1 14 14 28 10 10 10 30 30 31 10 10 10 33 33 34 2 2 11 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 5 25 26 25 26 26 10 27 27 12 13 13 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 111.4942 111.6568 108.8317 108.1238 111.4407 108.9987 107.6534 115.6741 108.9136 109.045 108.9091 107.8238 106.0488 113.8816 109.5691 109.7865 107.1619 108.9979 107.2061 112.7386 107.6989 109.3928 107.042 114.2658 105.1951 111.3258 111.4858 110.7393 108.3668 107.9332 106.8071 108.6656 110.6098 109.0241 111.5982 108.9681 107.9286 128.3957 114.5239 117.0775 120.2397 125.5981 114.162 110.8828 110.1578 110.139 107.8355 107.8863 109.8819 109.9702 115.0894 109.6854 108.6331 107.6793 105.4656 111.4941 110.5431 110.3696 107.791 107.7751 108.7622 124.241 120.6151 115.1438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 6 6 27 27 9 9 9 13 13 13 9 9 9 12 12 12 1 1 28 28 29 29 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 25 26 14 28 29 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 1 25 26 1 25 26 1 25 26 10 27 10 27 10 27 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 2 36 2 36 2 36 178.9136 56.0842 -62.4412 179.9988 -60.7092 60.6555 -54.4026 -177.4136 67.2812 -177.8358 59.1532 -56.152 65.4998 -57.5112 -172.8163 179.2368 59.2453 -58.2404 -58.8209 -178.8125 63.7019 59.8506 -60.1409 -177.6266 69.1381 -169.7177 -50.9459 -54.424 66.7202 -174.5081 -173.8971 -52.7529 66.0189 -62.5601 179.5806 65.7513 60.4532 -57.406 -171.2354 175.1048 57.2455 -56.5838 -61.152 61.0793 -179.8325 60.1875 -177.5813 -58.493 175.8934 -61.8753 57.2129 125.549 -55.0883 -116.2061 63.1566 -0.1725 179.1902 0.2101 -179.996 -179.1387 0.6551 -103.7749 19.2841 137.9842 76.4088 -160.5322 -41.8321 1.3806 -118.504 121.1292 -178.8146 61.3009 -59.0659 0.325 -179.7831 -120.3527 59.5392 121.012 -59.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7699 LenP2D= 25057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00235 0.00344 0.00379 0.00464 0.00532 0.00687 0.00735 0.00986 0.01297 0.01375 0.01419 0.01878 0.02833 0.03497 0.03593 0.03850 0.04423 0.04476 0.04779 0.04854 0.05011 0.05361 0.05419 0.05489 0.05525 0.05615 0.06107 0.06351 0.06941 0.07078 0.07335 0.07395 0.07680 0.08612 0.08686 0.09414 0.11166 0.11518 0.12488 0.12583 0.13013 0.13660 0.14429 0.15638 0.15817 0.15970 0.15983 0.16001 0.16002 0.16006 0.16053 0.16094 0.16206 0.16339 0.17720 0.18304 0.21419 0.21712 0.22147 0.22254 0.23173 0.24260 0.24712 0.25653 0.27647 0.28682 0.29278 0.29472 0.30021 0.30672 0.31552 0.31938 0.32691 0.33194 0.33721 0.33845 0.33880 0.33913 0.33945 0.34024 0.34103 0.34146 0.34204 0.34217 0.34235 0.34249 0.34260 0.34277 0.34310 0.34416 0.34465 0.34684 0.34830 0.34891 0.35237 0.37921 0.40048 0.42384 0.59494 0.65699 0.92988 RFO step: Lambda=-2.35393007D-08. 1 2 0.00074461 0.00000030 0.00000022 0.00000002 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 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 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 2.79213 2.72206 2.36082 2.93543 2.93393 2.92457 2.09303 2.94559 2.09737 2.10037 2.89608 2.08997 2.09861 2.86644 2.09859 2.08894 2.09438 2.09050 2.08965 2.10276 2.10304 2.57989 2.08419 2.86894 2.87450 2.87171 2.11433 2.11548 2.09209 2.08368 2.09401 2.08722 2.09501 2.09411 2.12226 1.96706 1.94307 1.92097 1.87840 1.94403 1.87481 1.90032 2.00769 1.89121 1.90970 1.88731 1.90671 1.85501 1.99569 1.91890 1.91170 1.87555 1.88903 1.86843 1.96419 1.87749 1.92079 1.90939 1.93550 1.85212 1.93570 1.95952 1.93271 1.88069 1.87973 1.87220 1.87673 1.91160 1.90693 1.94681 1.93376 1.88780 2.23639 1.99675 2.04943 2.18176 2.10990 1.99100 1.94752 1.95761 1.96108 1.87248 1.86904 1.84998 1.91182 1.97654 1.92768 1.88712 1.87272 1.88464 1.95484 1.94010 1.92308 1.88752 1.89441 1.86075 2.20452 2.11778 1.96088 3.06861 0.95025 -1.11467 3.13245 -1.04919 1.03292 -1.23065 2.93850 0.92295 2.88814 0.77410 -1.24145 0.81955 -1.29449 2.97314 2.90478 0.79350 -1.25501 -1.22713 2.94478 0.89627 0.85241 -1.25887 2.97580 1.05143 -3.12667 -1.03450 -1.11241 0.99268 3.08485 3.10651 -1.07159 1.02058 -1.09523 3.08352 1.07308 1.02093 -1.08351 -3.09394 3.03277 0.92833 -1.08210 -1.12914 0.96704 3.07120 1.00595 3.10213 -1.07689 3.01824 -1.16876 0.93540 2.04480 -1.05819 -2.15239 1.02781 -0.11537 3.06482 0.01460 -3.09007 3.11658 0.01191 -1.93457 0.17340 2.28959 1.17232 -3.00290 -0.88671 0.02124 -2.09247 2.13184 -3.08723 1.08225 -0.97663 -0.03432 3.11138 -2.18507 0.96063 2.11842 -1.01906 0.00005 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00002 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0.00006 0.00003 -0.00004 0.00001 -0.00001 -0.00007 -0.00001 -0.00010 -0.00004 -0.00012 -0.00006 0.00011 0.00010 0.00005 0.00004 -0.00071 -0.00070 -0.00073 -0.00070 -0.00069 -0.00072 -0.00018 -0.00015 -0.00014 -0.00019 -0.00016 -0.00014 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00011 -0.00004 0.00001 -0.00008 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00005 -0.00005 -0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00005 0.00006 0.00003 -0.00004 -0.00004 0.00000 0.00006 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00008 -0.00010 -0.00001 0.00004 0.00006 0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00007 0.00005 -0.00007 -0.00003 -0.00005 0.00006 0.00002 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00006 0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00022 0.00028 0.00024 0.00012 0.00008 0.00011 -0.00034 -0.00030 -0.00031 -0.00031 -0.00028 -0.00028 -0.00030 -0.00026 -0.00027 0.00011 0.00019 0.00019 0.00009 0.00018 0.00018 0.00002 0.00011 0.00010 0.00030 0.00036 0.00031 0.00030 0.00036 0.00031 0.00035 0.00041 0.00036 0.00041 0.00038 0.00040 0.00040 0.00037 0.00039 0.00034 0.00031 0.00033 -0.00014 -0.00029 -0.00011 -0.00022 -0.00037 -0.00020 -0.00019 -0.00034 -0.00016 -0.00003 -0.00012 -0.00006 -0.00015 -0.00001 -0.00010 0.00018 -0.00016 0.00028 -0.00007 -0.00065 -0.00061 -0.00067 -0.00032 -0.00029 -0.00034 -0.00072 -0.00078 -0.00079 -0.00102 -0.00108 -0.00110 0.00021 0.00027 0.00016 0.00022 0.00027 0.00032 0.00014 -0.00008 0.00000 -0.00011 0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00007 -0.00002 -0.00008 -0.00002 0.00002 -0.00003 0.00002 -0.00008 0.00008 -0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00005 -0.00003 -0.00007 -0.00005 -0.00006 -0.00004 0.00001 0.00005 0.00009 -0.00003 0.00003 0.00000 0.00002 0.00003 -0.00005 0.00005 0.00006 0.00002 -0.00008 -0.00002 -0.00005 0.00009 0.00008 -0.00005 -0.00006 0.00001 -0.00008 -0.00003 0.00003 -0.00006 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00010 0.00016 0.00011 0.00039 0.00036 0.00036 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00011 0.00022 0.00023 0.00012 0.00023 0.00024 0.00005 0.00017 0.00018 0.00050 0.00057 0.00049 0.00050 0.00056 0.00049 0.00055 0.00062 0.00055 0.00057 0.00058 0.00061 0.00061 0.00061 0.00064 0.00052 0.00053 0.00056 -0.00013 -0.00023 -0.00008 -0.00021 -0.00032 -0.00017 -0.00022 -0.00033 -0.00017 -0.00010 -0.00013 -0.00016 -0.00019 -0.00013 -0.00016 0.00029 -0.00006 0.00032 -0.00003 -0.00136 -0.00131 -0.00140 -0.00103 -0.00098 -0.00107 -0.00089 -0.00093 -0.00093 -0.00121 -0.00124 -0.00124 0.00029 0.00034 0.00024 0.00029 0.00034 0.00039 2.79227 2.72198 2.36082 2.93532 2.93400 2.92458 2.09305 2.94558 2.09736 2.10039 2.89606 2.08996 2.09860 2.86642 2.09861 2.08891 2.09438 2.09048 2.08966 2.10272 2.10302 2.57990 2.08417 2.86895 2.87453 2.87169 2.11436 2.11548 2.09208 2.08366 2.09402 2.08720 2.09501 2.09411 2.12225 1.96705 1.94307 1.92098 1.87846 1.94402 1.87479 1.90028 2.00771 1.89124 1.90977 1.88729 1.90663 1.85499 1.99570 1.91887 1.91172 1.87547 1.88910 1.86842 1.96418 1.87743 1.92081 1.90943 1.93552 1.85212 1.93573 1.95950 1.93274 1.88074 1.87970 1.87214 1.87667 1.91154 1.90689 1.94682 1.93381 1.88789 2.23636 1.99678 2.04944 2.18179 2.10993 1.99095 1.94756 1.95767 1.96110 1.87241 1.86902 1.84993 1.91191 1.97662 1.92763 1.88706 1.87273 1.88456 1.95481 1.94014 1.92301 1.88754 1.89443 1.86077 2.20452 2.11775 1.96090 3.06872 0.95041 -1.11456 3.13284 -1.04882 1.03328 -1.23065 2.93849 0.92291 2.88815 0.77410 -1.24147 0.81955 -1.29449 2.97312 2.90489 0.79373 -1.25478 -1.22701 2.94501 0.89651 0.85246 -1.25870 2.97598 1.05192 -3.12611 -1.03400 -1.11191 0.99324 3.08534 3.10706 -1.07097 1.02113 -1.09466 3.08409 1.07369 1.02154 -1.08290 -3.09330 3.03330 0.92886 -1.08154 -1.12927 0.96681 3.07112 1.00573 3.10181 -1.07706 3.01802 -1.16909 0.93523 2.04470 -1.05832 -2.15255 1.02762 -0.11551 3.06466 0.01488 -3.09013 3.11690 0.01189 -1.93592 0.17209 2.28819 1.17129 -3.00389 -0.88778 0.02034 -2.09340 2.13091 -3.08844 1.08101 -0.97787 -0.03403 3.11172 -2.18483 0.96092 2.11876 -1.01867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003573 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.834309e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 8 11 14 4 5 7 15 6 16 17 8 18 19 9 20 21 22 23 24 25 26 10 27 12 13 14 28 29 30 31 32 33 34 35 36 1.4775 1.4405 1.2493 1.5534 1.5526 1.5476 1.1076 1.5587 1.1099 1.1115 1.5325 1.106 1.1105 1.5169 1.1105 1.1054 1.1083 1.1062 1.1058 1.1127 1.1129 1.3652 1.1029 1.5182 1.5211 1.5196 1.1189 1.1195 1.1071 1.1026 1.1081 1.1045 1.1086 1.1082 1.1231 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 3 3 3 22 22 23 1 1 1 5 5 25 6 6 10 9 9 12 1 1 1 14 14 28 10 10 10 30 30 31 10 10 10 33 33 34 2 2 11 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 5 25 26 25 26 26 10 27 27 12 13 13 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 112.7042 111.3299 110.0635 107.6246 111.3847 107.4187 108.8802 115.032 108.3583 109.4178 108.135 109.2467 106.2843 114.3444 109.9451 109.5325 107.4613 108.2333 107.0529 112.54 107.5723 110.0532 109.4001 110.896 106.1188 110.9076 112.2723 110.7363 107.7556 107.7007 107.2694 107.5285 109.5265 109.259 111.5442 110.7964 108.1631 128.136 114.4056 117.424 125.0059 120.8881 114.0759 111.5844 112.1627 112.3616 107.2854 107.088 105.9959 109.5393 113.2475 110.4478 108.1239 107.299 107.9818 112.0042 111.1598 110.1841 108.1468 108.5415 106.6132 126.3096 121.3396 112.3504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 6 6 27 27 9 9 9 13 13 13 9 9 9 12 12 12 1 1 28 28 29 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 25 26 14 28 29 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 1 25 26 1 25 26 1 25 26 10 27 10 27 10 27 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 2 36 2 36 2 175.8185 54.4452 -63.8659 179.4764 -60.114 59.1819 -70.511 168.3635 52.881 165.4784 44.3529 -71.1296 46.9566 -74.1689 170.3486 166.4316 45.4643 -71.9068 -70.3092 168.7236 51.3525 48.8393 -72.128 170.5009 60.2424 -179.1451 -59.2723 -63.7364 56.8761 176.7489 177.9898 -61.3977 58.4751 -62.752 176.6725 61.4832 58.4951 -62.0804 -177.2697 173.7651 53.1896 -61.9997 -64.695 55.4072 175.9669 57.6366 177.7388 -61.7015 172.9326 -66.9652 53.5945 117.1582 -60.6299 -123.3229 58.8891 -6.6105 175.6014 0.8362 -177.0481 178.5669 0.6826 -110.8425 9.9348 131.1837 67.1689 -172.0537 -50.8049 1.2167 -119.8896 122.1455 -176.8853 62.0084 -55.9565 -1.9666 178.269 -125.1954 55.0401 121.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720483 0.000000 2.957694 5.033747 0.000000 4.364664 6.261942 1.546493 0.000000 2.395310 4.929408 1.540244 2.553842 0.000000 4.770501 6.434010 2.609119 1.535606 3.063957 0.000000 3.588533 5.636731 1.533768 2.505069 2.540053 3.919865 0.000000 1.422469 4.137814 2.569005 3.932225 1.524985 4.496480 3.051285 0.000000 4.665134 5.697967 3.138401 2.530318 3.686726 1.503285 4.532534 4.842251 0.000000 4.565855 5.221073 3.910177 3.668993 4.068867 2.566695 5.391340 4.969803 1.346634 0.000000 1.420770 2.418613 4.264636 5.734021 3.682996 6.190697 4.590542 2.350112 6.018898 5.803833 0.000000 4.491567 5.445598 4.311570 4.218154 3.909391 3.041329 5.840712 4.716051 2.474844 1.506157 5.664030 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0.03797 0.09734 0.14237 1.17418 0.81427 0.72575 0.71831 0.92612 0.92966 0.88964 0.23204 0.24512 0.16302 1.17418 0.81430 0.72717 0.71292 0.92931 0.89559 0.91946 0.22304 0.18035 0.22403 1.17461 0.81397 0.79918 0.44973 0.94036 0.82933 0.72761 0.11158 0.11237 0.13172 0.51774 0.21538 0.51926 0.28029 0.51940 0.28732 0.52067 0.22984 0.51677 0.28459 0.51652 0.28700 0.52312 0.26281 0.51591 0.27873 0.51826 0.26076 0.51529 0.26574 0.52402 0.27592 0.52378 0.27803 0.52221 0.25653 0.51391 0.27646 0.51404 0.27721 0.51174 0.25229 0.51857 0.25596 0.51394 0.27288 0.51483 0.25830 0.51349 0.27114 0.51123 0.25309 0.51781 0.32179 2.4191 -2.3585 -2.2357 4.0513 -73.6429 -90.1860 -86.3015 -3.5317 -5.2384 -2.2436 9.7339 -6.8092 -2.9247 -3.5317 -5.2384 -2.2436 105.7022 8.3387 5.7091 -8.5344 -0.5663 -9.0557 0.7948 -0.0298 -9.9302 -7.6891 -2520.0991 -1876.4011 -515.1656 90.0448 -13.1550 -8.8481 8.0613 -10.2770 15.1273 -784.4873 -548.3911 -403.1131 -20.9997 -15.8564 3.1913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809369 0.000000 3.022207 5.204470 0.000000 4.301666 6.194112 1.553362 0.000000 2.428113 5.045065 1.552569 2.564732 0.000000 4.510350 5.897427 2.625188 1.558740 3.230876 0.000000 3.879113 6.113762 1.547617 2.541161 2.560826 3.951144 0.000000 1.477530 4.281911 2.592449 3.940810 1.532538 4.516633 3.197686 0.000000 4.456034 5.129208 3.156563 2.557964 3.969657 1.516852 4.434703 4.911710 0.000000 4.111697 4.127004 3.830350 3.658327 4.335244 2.592733 5.185909 4.930026 1.365218 0.000000 1.440454 2.473541 4.320192 5.686470 3.741704 5.915671 4.897068 2.429186 5.707141 5.181827 0.000000 3.648531 3.630831 4.206810 4.261547 4.149739 3.173289 5.687480 4.535347 2.558646 1.518178 4.643797 0.000000 4.870404 4.038140 4.912436 4.876629 5.567096 3.967598 6.067827 5.926150 2.511927 1.521117 5.648428 2.550064 0.000000 2.448417 1.249292 5.217200 6.432311 4.871199 6.391381 5.922679 3.782909 5.840877 5.019595 1.519643 4.478729 5.114770 0.000000 2.586156 4.305851 1.107584 2.163684 2.160266 2.750891 2.175133 2.730133 2.709771 3.123924 3.808433 3.622106 4.003117 4.450534 0.000000 5.034236 6.716481 2.175033 1.109878 3.503534 2.176800 2.637537 4.754600 2.776566 4.019038 6.341321 4.928717 5.000909 7.000611 2.574321 0.000000 4.904316 7.054117 2.190036 1.111466 2.747508 2.192535 2.871844 4.246508 3.502802 4.596587 6.295019 5.014326 5.902677 7.195469 3.081300 1.777356 0.000000 2.615358 4.914775 2.192053 2.699760 1.105966 2.807147 3.509524 2.142196 3.598809 3.829068 3.989906 3.393822 5.191592 4.925473 2.576276 3.767497 2.884061 0.000000 3.384218 6.097045 2.190137 2.905685 1.110538 3.780780 2.734814 2.155690 4.784675 5.304494 4.566353 5.112789 6.595622 5.824602 3.079124 3.815435 2.653243 1.782363 0.000000 5.610350 6.935225 3.547670 2.169828 4.164804 1.110524 4.702610 5.540099 2.157120 3.306413 7.021137 3.949102 4.578452 7.480001 3.781624 2.490557 2.449506 3.716670 4.529164 0.000000 4.190052 5.670896 2.897925 2.198469 2.932061 1.105418 4.362727 4.165950 2.172302 2.757170 5.597953 2.759939 4.268243 6.119790 3.080698 3.097088 2.542721 2.177466 3.465816 1.771114 0.000000 4.625804 7.062082 2.201735 2.798571 2.851934 4.320048 1.108299 3.658076 5.097266 5.965970 5.664785 6.392983 6.975572 6.815823 3.104178 2.930364 2.685342 3.793876 2.574397 4.908763 4.667338 0.000000 3.576208 5.817519 2.217354 3.523202 2.817203 4.809455 1.106246 2.885403 5.142116 5.677567 4.322045 6.046481 6.439771 5.429173 2.554620 3.687551 3.875714 3.870205 3.034685 5.661877 5.099240 1.788824 0.000000 4.605484 6.488904 2.197674 2.787010 3.524359 4.161202 1.105797 4.164202 4.429372 5.281522 5.569005 6.048909 5.977248 6.413148 2.512596 2.424259 3.268200 4.360360 3.778081 4.801735 4.807247 1.787836 1.781254 0.000000 2.126107 4.744291 2.841141 4.332875 2.199840 5.183075 2.872905 1.112735 5.534600 5.650239 2.651612 5.448581 6.515741 4.077849 3.010402 4.968058 4.624131 3.087552 2.562666 6.188399 5.008455 3.328340 2.219102 3.814253 0.000000 2.122807 4.726937 3.551354 4.746868 2.190494 5.207372 4.151477 1.112880 5.719442 5.652302 2.720747 4.998929 6.705523 4.114657 3.780306 5.655901 4.881167 2.502036 2.463456 6.176397 4.659262 4.421706 3.823128 5.177776 1.802420 0.000000 5.175795 5.713349 3.567245 2.875475 4.681429 2.213538 4.559147 5.617666 1.102908 2.113575 6.358127 3.531123 2.674102 6.438676 3.089239 2.644714 3.855124 4.496508 5.446220 2.549728 3.121774 5.248680 5.311776 4.281092 6.081353 6.523426 0.000000 2.131363 3.179981 4.484044 5.969627 4.095998 6.437959 4.702450 2.728123 6.233748 5.848923 1.118856 5.529744 6.225946 2.138120 4.008812 6.498050 6.570883 4.599132 4.816396 7.541741 6.258918 5.478928 3.924873 5.308658 2.467520 3.140703 6.745608 0.000000 2.134263 3.159079 5.026810 6.363425 4.141496 6.563355 5.611773 2.724153 6.504929 5.955355 1.119462 5.189530 6.519702 2.135945 4.678895 7.123672 6.838140 4.300733 4.805102 7.644170 6.089168 6.238769 5.015466 6.401425 3.016244 2.540418 7.250356 1.787552 0.000000 2.831059 2.582119 4.140901 4.587616 3.940104 3.814177 5.520331 3.949725 3.210415 2.157492 3.637601 1.107086 2.861436 3.384837 3.444353 5.278364 5.369204 3.334777 4.977331 4.742826 3.398187 6.302661 5.677787 5.953591 4.824311 4.392885 4.108855 4.563408 4.190316 0.000000 3.693376 4.336601 3.978551 3.902797 3.667912 2.789811 5.519362 4.257343 2.744778 2.200484 4.843470 1.102635 3.516702 4.977925 3.679836 4.739294 4.450859 2.725745 4.489319 3.511021 2.043859 6.061071 5.954092 6.013727 5.264278 4.583724 3.834841 5.752667 5.242346 1.789107 0.000000 4.571973 4.024966 5.309347 5.269407 5.212855 4.034856 6.790065 5.535781 3.329473 2.169834 5.400204 1.108101 2.750284 5.006451 4.708054 5.894889 5.990133 4.389871 6.145648 4.636039 3.595006 7.492481 7.143172 7.118631 6.472496 5.901104 4.206343 6.344252 5.863401 1.784126 1.788319 0.000000 5.479937 4.804060 5.057015 4.904104 5.977776 4.153301 6.026618 6.432247 2.640030 2.189227 6.277055 3.511273 1.104510 5.806334 4.161195 4.778713 5.965351 5.740715 6.959918 4.643988 4.706418 6.942200 6.458942 5.736441 6.892202 7.315941 2.325991 6.704035 7.233118 3.841252 4.369173 3.792748 0.000000 5.692118 4.562950 5.891465 5.740552 6.428859 4.633354 7.117299 6.791028 3.244146 2.181815 6.410052 2.846021 1.108633 5.737069 5.032444 5.900550 6.707248 5.918618 7.442725 5.098371 4.820615 7.989173 7.508609 7.049594 7.461303 7.477419 3.442090 7.078345 7.195592 3.298072 3.820394 2.595376 1.792138 0.000000 4.407396 3.111165 5.014368 5.309389 5.566249 4.606506 6.078589 5.634575 3.245566 2.169108 4.944091 2.784509 1.108158 4.220679 3.990126 5.486320 6.358314 5.288986 6.652665 5.375627 4.811100 7.066120 6.260050 6.040010 6.155146 6.402724 3.462801 5.486745 5.841782 2.651010 3.835301 3.023415 1.796213 1.777522 0.000000 3.433339 2.069161 6.225015 7.500062 5.852500 7.508942 6.789750 4.628819 6.933299 6.083432 2.206475 5.535955 6.043148 1.123053 5.473882 8.038774 8.249743 5.964661 6.745129 8.599464 7.237339 7.673609 6.174951 7.263231 4.771616 4.845675 7.487115 2.478520 2.497455 4.436453 6.053563 5.972288 6.702976 6.608634 5.070024 0.000000 0.6246717 0.5153111 0.3268260 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7751 LenP2D= 25332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.09D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.636041717174 -619.770508885385 -0.134467168211 -619.920062678598 -0.149553793213 -619.136736866659 0.783325811939 -619.938383090588 -0.801646223930 -620.022991448735 -0.084608358146 -620.023512697967 -0.000521249232 -620.023647183749 -0.000134485782 -620.023652109052 -0.000004925304 -620.023882188098 -0.000230079046 -620.023882178856 0.000000009243 -620.023882381149 -0.000000202293 -620.023882459141 -0.000000077993 -620.023882470108 -0.000000010967 -620.023882471608 -0.000000001500 -620.023882471637 -0.000000000029 -620.023882471662 -0.000000000025 -620.023882472 17 6.176432813094e+02 -3.309609601989e+03 1.139560136820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51753028e-01 -9.27913022e-01 -8.79606923e-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 8 8 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 -0.008374137 0.018268833 0.016090327 -0.022374179 0.022115026 0.018063618 -0.005341089 -0.004247786 0.001457252 0.003087866 -0.000788025 -0.002166540 0.002643920 0.003375469 0.006147579 -0.004474329 0.000383757 0.005918990 0.001681561 0.001706461 0.002111082 -0.013340897 -0.012114043 -0.011641415 -0.002078374 -0.001765725 0.008104888 -0.000020362 -0.000875257 -0.016643217 -0.002409172 0.006341129 0.004276668 -0.000960898 0.008901017 -0.004640965 -0.001924313 -0.007002907 0.007855403 0.008541836 -0.010944044 -0.008547882 0.001687304 0.006964543 0.000478785 -0.000733005 -0.000203371 0.007060303 -0.000851811 -0.008207094 -0.003300788 -0.003414863 0.005894162 -0.003056294 -0.001219821 -0.007206095 -0.004402526 -0.008530879 -0.004445553 0.000646945 0.002773539 0.004012982 -0.007591163 -0.000903680 -0.006900480 -0.004282096 0.007431786 0.000011452 0.000885222 -0.002988996 -0.001555406 0.005903522 0.005563787 -0.010114199 0.003719086 0.003684182 -0.001124444 -0.012374129 -0.001030593 -0.002012515 0.009304224 0.011758893 -0.009982791 0.001679455 0.009918405 -0.000736733 -0.012186950 0.008389970 0.001515728 -0.003484683 -0.001366494 -0.007956023 -0.001248593 -0.000219667 0.007924976 -0.003326059 -0.000607601 -0.000205723 0.006718698 -0.003386924 0.007095956 -0.003446152 0.006667873 0.004789717 -0.001519206 0.012721162 -0.000912994 -0.002563385 0.022374179 0.007234643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.037679071618 -620.037688598643 -0.000009527024 -620.037688562193 0.000000036449 -620.037688633334 -0.000000071141 -620.037688643859 -0.000000010525 -620.037688644770 -0.000000000911 -620.037688644794 -0.000000000024 -620.037688644796 -0.000000000001 -620.037688645 8 6.167792555207e+02 -3.322102371371e+03 1.146442655686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|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 1.13239 0.85936 0.94471 0.92225 1.04571 1.02387 1.34167 0.28171 0.24678 0.45798 1.13258 0.85911 0.98338 0.86497 1.18075 1.23315 0.93862 0.28114 0.35481 0.34335 1.17433 0.81415 0.72348 0.55583 0.85600 0.91041 0.84657 -0.00557 0.07978 0.02998 1.17435 0.81418 0.72471 0.64426 0.85990 0.87292 0.90649 0.09494 0.14458 0.16857 1.17429 0.81415 0.72502 0.64220 0.85354 0.91639 0.89397 0.07841 0.19013 0.14127 1.17428 0.81418 0.72290 0.65584 0.90351 0.86210 0.89966 0.17074 0.09811 0.16562 1.17427 0.81430 0.72443 0.70614 0.90875 0.88971 0.90132 0.22905 0.18960 0.21280 1.17445 0.81413 0.74573 0.62122 0.93323 0.70207 0.93669 0.11725 0.04534 0.20170 1.17443 0.81410 0.74731 0.49800 0.81887 0.88287 0.88578 0.23760 0.06512 0.19869 1.17450 0.81410 0.75974 0.36493 0.78283 0.88803 0.86397 0.12090 -0.01904 -0.14989 1.17437 0.81418 0.74919 0.59617 0.77614 0.89366 0.94469 0.07195 0.05663 0.16327 1.17420 0.81427 0.72170 0.74288 0.93446 0.91635 0.87923 0.23808 0.21710 0.16853 1.17423 0.81431 0.72534 0.72723 0.92546 0.89763 0.89664 0.24049 0.19749 0.19949 1.17468 0.81399 0.79904 0.46149 0.91802 0.89381 0.65333 0.08402 0.09871 0.16607 0.51184 0.23784 0.51405 0.29664 0.51394 0.29887 0.51319 0.26617 0.51103 0.29871 0.51177 0.29327 0.51648 0.28641 0.51059 0.28663 0.51339 0.28158 0.51119 0.26972 0.51552 0.29387 0.51542 0.28419 0.51674 0.27467 0.50421 0.28684 0.50369 0.28841 0.50206 0.21483 0.51423 0.28164 0.50880 0.28887 0.51226 0.27040 0.50840 0.28131 0.50603 0.25476 0.50946 0.33203 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 O O 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 -0.256443 -0.171863 0.015037 -0.404905 -0.429363 -0.466947 -0.750366 -0.291815 -0.322791 0.399928 -0.240262 -0.806793 -0.798302 -0.063172 0.250320 0.189312 0.187196 0.220643 0.190261 0.194962 0.197110 0.202778 0.205037 0.219091 0.190606 0.200383 0.208591 0.208953 0.207899 0.283105 0.204125 0.202328 0.217336 0.210295 0.239208 0.158517 0.00000 1.47491956e+00 -1.04277977e+00 -3.29355002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7489 -2.6505 -0.8371 4.6669 -74.1930 -92.1674 -85.6524 0.1282 -3.3205 1.3590 9.8113 -8.1631 -1.6481 0.1282 -3.3205 1.3590 113.2025 -13.1468 28.6662 4.9122 5.8026 2.9067 12.8297 0.9026 3.5293 -0.3209 -2089.5582 -2160.3328 -521.6987 42.4532 111.8543 -100.6100 37.3601 132.2854 30.3319 -720.1223 -445.9475 -440.7694 2.9662 47.5749 -17.5029 0 -620.0376886 4.745E-9 1.463E-5 7.2944444,-6.0690871,-1.2253573,0.0952786,-2.4687128,1.0104023 C01 [X(C12H22O2)] 1.4749196 -1.0427798 -0.329355 @ 0.000022146 0.000061081 0.000015905 -0.000004104 0.000006856 -0.000003368 -0.000043809 0.000007016 0.000013337 0.000043584 0.000003076 0.000013212 0.000024386 -0.000007776 -0.000014386 0.000018794 0.000013320 -0.000006728 0.000003724 -0.000001095 -0.000003806 0.000007545 -0.000074724 -0.000022689 0.000000296 -0.000016612 0.000001213 -0.000004057 -0.000013090 0.000015368 -0.000042963 -0.000011959 -0.000018056 -0.000002660 -0.000014854 0.000012302 -0.000004149 0.000018109 -0.000002949 0.000012454 -0.000003123 0.000000996 0.000007581 0.000003331 0.000004474 0.000000261 -0.000003760 -0.000001039 -0.000006567 -0.000005982 -0.000001622 0.000004147 0.000001394 0.000005319 -0.000004627 0.000002068 0.000005438 -0.000011308 -0.000008829 0.000005813 -0.000004583 -0.000009363 0.000011748 0.000001765 0.000003384 0.000007985 -0.000002509 0.000008084 0.000008932 0.000007341 0.000001160 0.000009532 -0.000009438 0.000017212 0.000000670 -0.000000833 0.000006443 0.000002894 -0.000000714 0.000003258 -0.000004511 0.000008025 0.000006854 0.000004183 0.000002279 0.000003414 -0.000001778 -0.000002365 0.000002868 -0.000018583 0.000001509 0.000001454 -0.000007012 -0.000010662 -0.000000474 -0.000009461 -0.000001421 0.000002481 -0.000008225 0.000001764 -0.000001327 -0.000007657 -0.000003964 -0.000006379 0.000003084 -0.000006868 0.000006483 -0.000010535 176.12719999999996 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000061401 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32746.inp" -scrdir="/scratch/" chk=000061401-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 000061401 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 16 16 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 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 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 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 (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| 0.000208 0.000058 0.087374 0.028884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.8427718813 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809369 0.000000 3.022206 5.204470 0.000000 4.301665 6.194111 1.553361 0.000000 2.428113 5.045065 1.552568 2.564732 0.000000 4.510349 5.897427 2.625187 1.558740 3.230875 0.000000 3.879113 6.113762 1.547618 2.541161 2.560827 3.951143 0.000000 1.477529 4.281910 2.592449 3.940810 1.532539 4.516633 3.197687 0.000000 4.456033 5.129208 3.156562 2.557965 3.969657 1.516853 4.434703 4.911710 0.000000 4.111697 4.127004 3.830351 3.658328 4.335245 2.592733 5.185910 4.930027 1.365217 0.000000 1.440455 2.473541 4.320193 5.686470 3.741704 5.915671 4.897069 2.429186 5.707141 5.181828 0.000000 3.648531 3.630832 4.206810 4.261547 4.149739 3.173289 5.687480 4.535347 2.558645 1.518178 4.643797 0.000000 4.870404 4.038140 4.912436 4.876629 5.567097 3.967599 6.067828 5.926150 2.511927 1.521117 5.648429 2.550063 0.000000 2.448418 1.249292 5.217200 6.432311 4.871200 6.391380 5.922679 3.782909 5.840876 5.019595 1.519643 4.478730 5.114770 0.000000 2.586156 4.305851 1.107584 2.163683 2.160265 2.750890 2.175133 2.730133 2.709771 3.123924 3.808434 3.622106 4.003118 4.450534 0.000000 5.034236 6.716481 2.175033 1.109879 3.503535 2.176800 2.637537 4.754601 2.776566 4.019039 6.341322 4.928717 5.000910 7.000612 2.574321 0.000000 4.904315 7.054117 2.190035 1.111466 2.747508 2.192535 2.871844 4.246508 3.502802 4.596588 6.295019 5.014326 5.902677 7.195469 3.081299 1.777356 0.000000 2.615358 4.914774 2.192052 2.699761 1.105966 2.807146 3.509524 2.142196 3.598808 3.829069 3.989906 3.393822 5.191592 4.925473 2.576275 3.767498 2.884061 0.000000 3.384218 6.097045 2.190136 2.905685 1.110538 3.780779 2.734814 2.155690 4.784675 5.304494 4.566353 5.112788 6.595622 5.824602 3.079123 3.815434 2.653242 1.782363 0.000000 5.610350 6.935224 3.547669 2.169828 4.164804 1.110524 4.702610 5.540099 2.157119 3.306413 7.021137 3.949102 4.578452 7.480001 3.781623 2.490557 2.449507 3.716670 4.529164 0.000000 4.190051 5.670896 2.897924 2.198469 2.932061 1.105417 4.362726 4.165949 2.172302 2.757171 5.597953 2.759939 4.268243 6.119790 3.080697 3.097087 2.542721 2.177466 3.465815 1.771114 0.000000 4.625803 7.062082 2.201735 2.798571 2.851934 4.320047 1.108298 3.658077 5.097266 5.965970 5.664785 6.392983 6.975572 6.815823 3.104177 2.930365 2.685342 3.793876 2.574396 4.908763 4.667337 0.000000 3.576209 5.817519 2.217355 3.523202 2.817203 4.809455 1.106246 2.885404 5.142116 5.677568 4.322046 6.046482 6.439772 5.429174 2.554621 3.687552 3.875714 3.870206 3.034685 5.661878 5.099240 1.788824 0.000000 4.605483 6.488904 2.197674 2.787010 3.524358 4.161202 1.105797 4.164203 4.429372 5.281523 5.569005 6.048909 5.977249 6.413148 2.512596 2.424260 3.268200 4.360359 3.778080 4.801735 4.807247 1.787836 1.781254 0.000000 2.126107 4.744291 2.841141 4.332875 2.199840 5.183074 2.872905 1.112736 5.534599 5.650240 2.651612 5.448582 6.515742 4.077850 3.010403 4.968058 4.624130 3.087552 2.562665 6.188399 5.008455 3.328339 2.219102 3.814252 0.000000 2.122808 4.726937 3.551354 4.746868 2.190494 5.207371 4.151477 1.112880 5.719442 5.652303 2.720747 4.998929 6.705523 4.114658 3.780306 5.655901 4.881167 2.502035 2.463456 6.176397 4.659261 4.421705 3.823128 5.177775 1.802421 0.000000 5.175795 5.713348 3.567244 2.875475 4.681429 2.213538 4.559146 5.617666 1.102909 2.113575 6.358127 3.531123 2.674102 6.438676 3.089238 2.644714 3.855124 4.496508 5.446219 2.549728 3.121774 5.248680 5.311776 4.281091 6.081353 6.523426 0.000000 2.131363 3.179981 4.484045 5.969628 4.095998 6.437959 4.702451 2.728124 6.233748 5.848923 1.118856 5.529745 6.225946 2.138120 4.008813 6.498051 6.570883 4.599132 4.816397 7.541741 6.258918 5.478928 3.924873 5.308658 2.467520 3.140704 6.745608 0.000000 2.134264 3.159079 5.026810 6.363425 4.141496 6.563355 5.611774 2.724153 6.504928 5.955355 1.119461 5.189531 6.519702 2.135946 4.678895 7.123673 6.838140 4.300733 4.805102 7.644170 6.089168 6.238769 5.015467 6.401424 3.016245 2.540418 7.250356 1.787553 0.000000 2.831059 2.582118 4.140901 4.587617 3.940105 3.814177 5.520332 3.949725 3.210415 2.157492 3.637601 1.107087 2.861436 3.384836 3.444353 5.278365 5.369204 3.334777 4.977331 4.742826 3.398187 6.302661 5.677787 5.953591 4.824312 4.392885 4.108856 4.563409 4.190316 0.000000 3.693376 4.336600 3.978551 3.902797 3.667912 2.789810 5.519362 4.257343 2.744778 2.200484 4.843470 1.102634 3.516702 4.977924 3.679836 4.739294 4.450859 2.725745 4.489319 3.511021 2.043859 6.061071 5.954092 6.013726 5.264278 4.583724 3.834841 5.752667 5.242346 1.789107 0.000000 4.571973 4.024965 5.309347 5.269408 5.212855 4.034856 6.790066 5.535781 3.329473 2.169835 5.400204 1.108101 2.750283 5.006450 4.708054 5.894890 5.990134 4.389871 6.145648 4.636039 3.595006 7.492481 7.143173 7.118631 6.472497 5.901103 4.206344 6.344252 5.863401 1.784126 1.788319 0.000000 5.479936 4.804059 5.057015 4.904104 5.977776 4.153302 6.026617 6.432247 2.640030 2.189226 6.277055 3.511273 1.104510 5.806333 4.161195 4.778713 5.965352 5.740715 6.959917 4.643988 4.706418 6.942200 6.458942 5.736441 6.892202 7.315940 2.325991 6.704035 7.233117 3.841252 4.369173 3.792748 0.000000 5.692117 4.562950 5.891465 5.740553 6.428859 4.633355 7.117299 6.791028 3.244146 2.181815 6.410052 2.846021 1.108633 5.737068 5.032445 5.900550 6.707249 5.918618 7.442724 5.098371 4.820616 7.989173 7.508609 7.049594 7.461304 7.477418 3.442091 7.078345 7.195592 3.298072 3.820394 2.595376 1.792138 0.000000 4.407395 3.111165 5.014368 5.309389 5.566249 4.606506 6.078589 5.634575 3.245566 2.169108 4.944091 2.784509 1.108158 4.220679 3.990127 5.486320 6.358314 5.288986 6.652665 5.375627 4.811100 7.066120 6.260050 6.040009 6.155147 6.402724 3.462801 5.486745 5.841783 2.651010 3.835301 3.023415 1.796212 1.777521 0.000000 3.433340 2.069162 6.225015 7.500062 5.852500 7.508942 6.789750 4.628819 6.933299 6.083433 2.206475 5.535955 6.043149 1.123054 5.473883 8.038775 8.249743 5.964661 6.745129 8.599464 7.237339 7.673608 6.174952 7.263231 4.771617 4.845675 7.487115 2.478519 2.497455 4.436453 6.053563 5.972288 6.702976 6.608635 5.070024 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,7,6,9,4,5,14,8,11,10,3,2,1/E:(1,2)/CRV:5.3,8.3,11.3,13.1/rA:36OO1CCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s6;s9;s1;s10;s10;s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6246717 0.5153111 0.3268260 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= 8256 NPrTT= 40830 LenC2= 7751 LenP2D= 25332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.09D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.670707351895 -619.795063811729 -0.124356459834 -619.916382512473 -0.121318700744 -619.157054892822 0.759327619651 -619.960978457943 -0.803923565121 -620.036188623551 -0.075210165608 -620.037484484630 -0.001295861080 -620.037585549908 -0.000101065278 -620.037592294702 -0.000006744794 -620.037676017121 -0.000083722418 -620.037675185588 0.000000831533 -620.037676414467 -0.000001228879 -620.037676416035 -0.000000001568 -620.037676442205 -0.000000026170 -620.037676443297 -0.000000001092 -620.037676443352 -0.000000000055 -620.037676443340 0.000000000012 -620.037676443 17 6.167792807091e+02 -3.322102419284e+03 1.146442690250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.61D+02 7.28D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 6.88D+01 2.94D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.29D-01 3.71D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.16D-05 4.85D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 2.32D-09 5.52D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.20D-13 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.859 11.082 148.166 -1.084 2.067 111.414 237.911 20.718 238.315 -4.894 3.696 181.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.100S Sat Jun 3 10:10:49 2017 -18.77917 -18.77347 -10.00146 -9.96846 -9.94833 -9.88989 -9.88609 -9.88464 -9.87953 -9.87865 -9.87519 -9.86756 -9.86403 -9.85825 -0.97347 -0.94450 -0.73461 -0.71122 -0.69352 -0.66146 -0.63838 -0.59593 -0.59016 -0.56350 -0.53039 -0.52327 -0.48755 -0.45530 -0.44408 -0.43839 -0.43080 -0.40714 -0.39652 -0.38041 -0.38010 -0.37017 -0.36758 -0.35304 -0.34829 -0.33242 -0.33137 -0.32938 -0.32202 -0.31101 -0.30024 -0.29798 -0.28897 -0.28430 -0.27133 -0.26465 -0.26087 -0.25547 -0.21725 -0.21621 -0.17664 -0.08426 0.01516 0.03878 0.07969 0.08196 0.09190 0.10044 0.11393 0.11755 0.12184 0.13041 0.13488 0.13866 0.14233 0.14794 0.15129 0.15422 0.16089 0.16524 0.16702 0.17412 0.18215 0.18512 0.18708 0.19638 0.20302 0.20966 0.21124 0.21754 0.22160 0.23331 0.24020 0.24306 0.25102 0.25374 0.26535 0.27150 0.27779 0.28807 0.29365 0.30008 0.30512 0.31817 0.32591 0.33336 0.33916 0.35633 0.35860 0.36614 0.37182 0.37580 0.38402 0.39564 0.39881 0.41402 0.42005 0.43424 0.44464 0.45606 0.46789 0.47734 0.49051 0.50060 0.51613 0.51969 0.54226 0.55061 0.56683 0.57597 0.63461 0.63989 0.65173 0.67509 0.70272 0.71930 0.76002 0.77456 0.80564 0.82696 0.86340 0.88407 0.90838 0.92304 0.93157 0.93494 0.95918 0.98087 0.99347 0.99586 1.00971 1.03603 1.04902 1.07288 1.08211 1.09439 1.10920 1.12466 1.13391 1.14502 1.14895 1.16280 1.17126 1.20415 1.20568 1.24928 1.27504 1.28912 1.31262 1.34641 1.34965 1.39230 1.40379 1.44070 1.61066 1.76474 22.40183 22.42715 22.49932 22.53772 22.57508 22.62233 22.64416 22.67318 22.68230 22.69693 22.70064 22.76646 41.47745 41.53030 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 O O 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 -0.256569 -0.171880 0.014960 -0.404812 -0.429442 -0.466763 -0.750521 -0.291621 -0.322884 0.399921 -0.240086 -0.806796 -0.798232 -0.063163 0.250354 0.189297 0.187176 0.220628 0.190306 0.194930 0.197064 0.202828 0.205062 0.219124 0.190571 0.200344 0.208602 0.208900 0.207855 0.283106 0.204103 0.202324 0.217321 0.210293 0.239187 0.158514 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 O O C C C C C C C C C C C C -0.256569 -0.171880 0.265314 -0.028339 -0.018508 -0.074769 -0.123507 0.099293 -0.114282 0.399921 0.176668 -0.117263 -0.131431 0.095351 0.00000 9.11623986e-01 -1.59118104e+00 -9.27674866e-02 1.49859231e+02 1.10820238e+01 1.48165621e+02 -1.08445840e+00 2.06664524e+00 1.11413590e+02 -8.7583 0.0003 0.0005 0.0010 3.6366 8.0087 13.5456 34.4744 47.9623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9614 34.4039 47.8589 59.1420 74.5676 82.8486 104.6639 127.8811 141.6669 167.3191 182.8234 202.3481 207.6961 234.7545 267.5998 291.0221 306.0932 325.0038 347.5058 378.5040 405.3228 447.2479 492.7341 511.6225 527.4828 669.6326 715.8154 738.6831 770.5340 812.2742 839.2384 858.4101 877.6942 886.7018 938.1197 949.8598 954.2528 971.1242 1000.3961 1006.2408 1029.9751 1048.7404 1055.2072 1088.0086 1092.7299 1100.5148 1104.3801 1126.2040 1147.7942 1173.8032 1190.7991 1205.2912 1208.1076 1232.8938 1261.6328 1301.9930 1309.7387 1319.7213 1327.0771 1354.9252 1356.9585 1360.5380 1380.4273 1384.1414 1388.1160 1389.5114 1401.4537 1435.4385 1443.5760 1453.9656 1460.6988 1462.6315 1471.4538 1473.5916 1475.8094 1477.7799 1479.2093 1488.7818 1662.4171 1694.1814 2845.9153 2875.3453 2902.2983 2921.7379 2946.0928 2956.7142 2962.8016 2964.8771 2966.6899 2967.9754 2976.7682 2996.6679 3012.0905 3031.4061 3032.8437 3043.7637 3047.2969 3056.7433 3060.1948 3065.8364 3075.8201 3085.9668 3.8354 4.0914 4.3407 3.1771 3.3008 2.9011 4.8110 1.3847 2.0400 2.2790 1.4390 1.3770 1.5049 2.1122 1.9902 3.8469 2.5012 2.2808 2.4350 2.1394 2.1612 2.3809 2.2506 2.5818 2.7304 4.7254 1.2562 2.0134 2.4935 1.6736 1.7037 2.1405 2.3305 1.7955 1.6456 1.9801 1.4035 2.0982 1.2512 1.8325 1.8169 2.2647 1.8041 1.6543 1.7465 5.2095 1.9383 2.1869 2.0222 1.5108 1.1321 1.1837 1.4400 1.8766 1.3858 1.3363 1.1843 1.3452 1.2705 1.4401 1.5496 1.4711 1.3322 1.2134 1.2769 1.2619 1.2321 1.1099 1.0855 1.0500 1.0828 1.0708 1.0634 1.0672 1.0554 1.0624 1.0827 1.0638 8.0161 6.4346 1.0762 1.0626 1.0985 1.0545 1.0606 1.0366 1.0451 1.0634 1.0542 1.0628 1.0825 1.0911 1.0909 1.0967 1.0942 1.0968 1.0963 1.0976 1.0910 1.0983 1.0980 1.0972 0.0001 0.0029 0.0059 0.0065 0.0108 0.0117 0.0311 0.0133 0.0241 0.0376 0.0283 0.0332 0.0382 0.0686 0.0840 0.1920 0.1381 0.1419 0.1732 0.1806 0.2092 0.2806 0.3219 0.3982 0.4476 1.2484 0.3792 0.6473 0.8722 0.6506 0.7070 0.9293 1.0578 0.8318 0.8533 1.0526 0.7530 1.1659 0.7377 1.0932 1.1357 1.4675 1.1836 1.1538 1.2287 3.7174 1.3929 1.6342 1.5696 1.2264 0.9459 1.0131 1.2383 1.6806 1.2996 1.3347 1.1970 1.3804 1.3183 1.5577 1.6811 1.6044 1.4958 1.3697 1.4496 1.4355 1.4258 1.3474 1.3328 1.3078 1.3612 1.3496 1.3566 1.3654 1.3544 1.3670 1.3958 1.3892 13.0525 10.8815 5.1358 5.1761 5.4515 5.3039 5.4237 5.3394 5.4050 5.5078 5.4666 5.5160 5.6515 5.7729 5.8312 5.9376 5.9297 5.9867 5.9981 6.0423 6.0197 6.0824 6.1201 6.1561 0.8381 3.0059 2.0069 6.2316 4.8507 0.6233 9.5664 1.8820 2.6257 1.5130 1.5003 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