Gaussian 09 GINC-KIMIK2072 CBGUSER 000184626 EM64L-G09RevD.01 13-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 192.12659999999994 0 1 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17504.inp" -scrdir="/scratch/" chk=000184626.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 000184626 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 7 14 13 14 5 8 10 11 6 16 17 7 18 19 9 20 9 13 12 21 22 23 24 25 26 27 28 29 30 15 31 32 33 1.4769 1.3732 1.2115 1.2105 1.5496 1.5254 1.5382 1.5418 1.5292 1.1048 1.1092 1.529 1.1087 1.1087 1.5141 1.1162 1.3431 1.4952 1.4939 1.1018 1.0944 1.093 1.0943 1.0966 1.0954 1.1048 1.0983 1.1001 1.1039 1.4888 1.1016 1.1019 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 8 8 10 4 4 4 6 6 16 5 5 5 7 7 18 1 1 1 6 6 9 4 4 9 7 7 8 4 4 4 21 21 22 4 4 4 24 24 25 9 9 9 27 27 28 2 2 8 1 1 3 14 14 14 31 31 32 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 8 10 11 10 11 11 6 16 17 16 17 17 7 18 19 18 19 19 6 9 20 9 20 20 9 13 13 8 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 30 30 3 15 15 31 32 33 32 33 33 118.7579 110.2927 110.6968 108.3901 108.0969 109.6354 109.7223 112.0574 109.8423 109.5095 110.1919 108.8431 106.2193 111.2176 109.9025 110.5049 109.464 109.2451 106.3832 103.8074 107.0328 108.0639 114.366 111.7683 111.2309 124.4261 115.2739 120.2781 122.1401 115.333 122.5098 110.8425 111.6978 111.7664 106.6594 107.6306 108.0094 111.7784 111.6714 111.184 107.9732 107.4685 106.5098 112.7722 112.0905 111.4424 106.3108 106.3106 107.5353 123.6385 121.4381 114.9212 122.0902 109.0329 128.8765 110.7036 112.4582 110.7215 107.8436 107.0664 107.8335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 6 6 20 20 4 4 13 13 4 4 9 9 7 7 7 8 8 8 1 1 1 3 3 3 1 1 1 1 1 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 6 9 20 3 15 6 16 17 6 16 17 6 16 17 9 13 9 13 9 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 1 9 20 1 9 20 1 9 20 8 12 8 12 8 12 7 12 7 12 2 30 2 30 27 28 29 27 28 29 31 32 33 31 32 33 143.2686 -95.4246 24.4627 0.7247 -179.0322 -46.5828 -169.4127 74.2992 73.0031 -49.8268 -166.1149 -166.6149 70.5552 -45.7329 18.2917 -163.4141 -102.8567 75.4375 137.57 -44.1357 -174.8969 -56.1047 65.0382 -53.9997 64.7925 -174.0646 65.5187 -175.6891 -54.5462 66.5219 -172.392 -53.5787 -53.9198 67.1662 -174.0205 -172.4915 -51.4055 67.4078 58.6895 -179.9309 -62.8231 -178.6788 -57.2992 59.8086 -62.5771 58.8025 175.9103 76.3495 -39.9099 -167.4214 -45.286 -161.5454 70.9431 -161.4057 82.3349 -45.1765 -102.7445 78.7229 11.6341 -166.8985 139.42 -39.1127 -0.7805 177.6468 -178.9943 -0.5671 -61.46 118.0144 116.9108 -63.6148 -4.7026 -124.643 114.7767 176.7708 56.8304 -63.75 119.9133 -0.7959 -121.5049 -59.8221 179.4686 58.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7511 LenP2D= 25262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.22D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00241 0.00265 0.00423 0.00596 0.00666 0.00839 0.00900 0.01079 0.01370 0.01769 0.02194 0.03025 0.03221 0.04073 0.04271 0.04826 0.04854 0.05193 0.05384 0.05412 0.05563 0.05618 0.05653 0.06272 0.06467 0.06853 0.06959 0.07315 0.07380 0.07687 0.07843 0.07968 0.08301 0.08816 0.10822 0.13256 0.14560 0.15580 0.15642 0.15868 0.15945 0.15970 0.16002 0.16009 0.16016 0.16027 0.16039 0.16095 0.16182 0.16476 0.17012 0.19361 0.20049 0.22292 0.23028 0.24733 0.25646 0.26292 0.26999 0.28104 0.28387 0.28637 0.28869 0.29394 0.30393 0.30743 0.32085 0.32485 0.32596 0.32717 0.32754 0.32907 0.33154 0.33171 0.33442 0.33501 0.33518 0.33534 0.33662 0.33730 0.33882 0.34188 0.34320 0.34331 0.34351 0.34564 0.35236 0.37189 0.51552 0.54825 0.86137 0.99412 RFO step: Lambda=-1.59776247D-07. 1 2 3 0.00151745 0.00000228 0.00000000 0.00000216 0.00000019 0.00000019 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 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 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 2.87354 2.65070 2.39261 2.36791 2.94237 2.91928 2.94797 2.94560 2.90349 2.09044 2.09302 2.88878 2.08830 2.09299 2.87222 2.09356 2.61658 2.80754 2.88348 2.08317 2.08952 2.09053 2.09014 2.08066 2.09127 2.08432 2.08312 2.09279 2.10638 2.86019 2.08621 2.07695 2.08586 2.04631 1.93028 1.92122 1.87429 1.91235 1.92241 1.90283 1.96443 1.89390 1.90754 1.93273 1.89165 1.87123 1.91820 1.94533 1.93363 1.90635 1.89132 1.86753 1.88267 1.86120 1.85029 1.99758 1.94897 1.91478 2.16100 2.07210 2.04940 2.11597 1.97810 2.18843 1.93116 1.95095 1.91361 1.89105 1.88920 1.88626 1.93633 1.94482 1.90528 1.89697 1.88287 1.89613 1.91637 1.97850 1.94416 1.87839 1.86165 1.87989 2.19200 2.07283 2.01799 2.15698 1.93169 2.19451 1.90675 1.94411 1.90872 1.91590 1.86992 1.91691 2.07013 -2.05955 -0.01980 0.04908 -3.09604 -0.75701 -2.90228 1.34573 1.35869 -0.78657 -2.82176 -2.85516 1.28277 -0.75242 0.17124 -3.01109 -1.94971 1.15115 2.24034 -0.94199 3.13794 -1.03595 1.05541 -1.01885 1.09044 -3.10139 1.08622 -3.08767 -0.99632 1.13151 -3.03544 -0.94114 -0.97162 1.14461 -3.04427 -3.07050 -0.95427 1.14003 1.07601 -3.09112 -1.01363 -3.08382 -0.96777 1.10972 -1.03584 1.08022 -3.12548 1.29020 -0.77795 -2.96661 -0.84907 -2.91721 1.17731 -2.87776 1.33728 -0.85139 -1.87040 1.30891 0.20985 -2.89402 2.41635 -0.68752 0.10534 -3.07874 -2.99601 0.10310 -0.08633 3.08465 3.01713 -0.09507 -0.33293 -2.43428 1.72531 2.84822 0.74687 -1.37673 2.10728 -0.01224 -2.13437 -1.03794 3.12572 1.00360 0.00012 -0.00005 -0.00018 0.00004 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00054 -0.00031 -0.00015 -0.00003 -0.00006 0.00002 -0.00006 -0.00003 -0.00005 0.00000 0.00000 -0.00010 0.00000 0.00003 -0.00006 -0.00003 -0.00002 0.00015 -0.00017 0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 0.00008 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00004 0.00000 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0.00044 0.00051 0.00020 0.00027 0.00068 0.00076 0.00013 0.00003 0.00035 0.00025 0.00092 0.00111 0.00071 0.00090 -0.00236 -0.00224 -0.00247 -0.00227 -0.00215 -0.00238 -0.00065 -0.00058 -0.00054 -0.00049 -0.00042 -0.00039 0.00023 -0.00001 -0.00016 0.00005 0.00003 0.00009 -0.00007 0.00009 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00007 0.00018 -0.00005 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00000 -0.00001 -0.00002 0.00003 -0.00008 -0.00017 0.00003 0.00028 -0.00016 0.00009 -0.00005 0.00001 0.00005 -0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00008 -0.00001 0.00000 0.00009 0.00008 0.00010 -0.00015 -0.00004 0.00016 -0.00011 0.00015 -0.00003 -0.00005 0.00002 -0.00003 -0.00007 -0.00001 -0.00001 0.00005 0.00006 -0.00001 -0.00008 0.00002 0.00002 0.00000 0.00003 -0.00010 0.00003 0.00013 0.00004 -0.00017 -0.00002 0.00009 -0.00007 -0.00005 0.00001 -0.00001 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-0.00002 -0.00011 0.00054 0.00045 0.00057 0.00067 0.00009 0.00019 0.00033 0.00045 0.00078 0.00091 -0.00375 -0.00370 -0.00398 -0.00384 -0.00379 -0.00406 -0.00203 -0.00188 -0.00195 -0.00180 -0.00165 -0.00172 2.87432 2.65038 2.39230 2.36794 2.94235 2.91939 2.94784 2.94566 2.90351 2.09043 2.09301 2.88866 2.08830 2.09303 2.87211 2.09353 2.61649 2.80787 2.88327 2.08316 2.08955 2.09054 2.09015 2.08066 2.09127 2.08439 2.08310 2.09281 2.10648 2.86028 2.08622 2.07698 2.08585 2.04612 1.93032 1.92095 1.87424 1.91247 1.92230 1.90309 1.96435 1.89385 1.90763 1.93275 1.89167 1.87125 1.91807 1.94538 1.93368 1.90638 1.89136 1.86749 1.88248 1.86109 1.84999 1.99767 1.94919 1.91501 2.16100 2.07214 2.04938 2.11585 1.97815 2.18851 1.93136 1.95088 1.91370 1.89099 1.88908 1.88621 1.93629 1.94489 1.90534 1.89695 1.88285 1.89608 1.91633 1.97866 1.94426 1.87828 1.86144 1.87996 2.19222 2.07297 2.01762 2.15708 1.93179 2.19431 1.90678 1.94418 1.90874 1.91573 1.86996 1.91692 2.06880 -2.06096 -0.02113 0.04893 -3.09597 -0.75677 -2.90196 1.34600 1.35894 -0.78625 -2.82148 -2.85477 1.28322 -0.75201 0.17061 -3.01123 -1.95011 1.15123 2.23961 -0.94223 3.13807 -1.03580 1.05551 -1.01877 1.09055 -3.10133 1.08640 -3.08747 -0.99616 1.13178 -3.03518 -0.94086 -0.97131 1.14491 -3.04395 -3.07045 -0.95422 1.14010 1.07618 -3.09097 -1.01346 -3.08376 -0.96773 1.10978 -1.03574 1.08029 -3.12538 1.28963 -0.77830 -2.96754 -0.84964 -2.91756 1.17638 -2.87832 1.33694 -0.85230 -1.87016 1.30906 0.20983 -2.89413 2.41689 -0.68707 0.10591 -3.07807 -2.99592 0.10329 -0.08601 3.08510 3.01791 -0.09416 -0.33669 -2.43798 1.72133 2.84438 0.74309 -1.38079 2.10525 -0.01412 -2.13632 -1.03974 3.12407 1.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000022 0.008184 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.440864e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 7 14 13 14 5 8 10 11 6 16 17 7 18 19 9 20 9 13 12 21 22 23 24 25 26 27 28 29 30 15 31 32 33 1.5206 1.4027 1.2661 1.253 1.557 1.5448 1.56 1.5587 1.5365 1.1062 1.1076 1.5287 1.1051 1.1076 1.5199 1.1079 1.3846 1.4857 1.5259 1.1024 1.1057 1.1063 1.1061 1.101 1.1067 1.103 1.1023 1.1075 1.1147 1.5135 1.104 1.0991 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 5 5 5 8 8 10 4 4 4 6 6 16 5 5 5 7 7 18 1 1 1 6 6 9 4 4 9 7 7 8 4 4 4 21 21 22 4 4 4 24 24 25 9 9 9 27 27 28 2 2 8 1 1 3 14 14 14 31 31 32 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 8 10 11 10 11 11 6 16 17 16 17 17 7 18 19 18 19 19 6 9 20 9 20 20 9 13 13 8 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 30 30 3 15 15 31 32 33 32 33 33 117.2447 110.5967 110.0781 107.3888 109.5695 110.146 109.0241 112.5535 108.5125 109.2938 110.7373 108.3838 107.2137 109.9047 111.4594 110.7886 109.226 108.3649 107.0015 107.8691 106.6387 106.014 114.453 111.6678 109.7086 123.8162 118.7227 117.422 121.2362 113.3366 125.3879 110.6473 111.7811 109.6416 108.349 108.2432 108.0748 110.9436 111.4299 109.1645 108.6883 107.8803 108.6402 109.7997 113.3596 111.3924 107.6236 106.6645 107.71 125.5925 118.7644 115.6223 123.5857 110.6779 125.7361 109.2488 111.3895 109.3616 109.7728 107.1384 109.8308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 6 6 20 20 4 4 13 13 4 4 9 9 7 7 7 8 8 8 1 1 1 3 3 1 1 1 1 1 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 6 9 20 3 15 6 16 17 6 16 17 6 16 17 9 13 9 13 9 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 1 9 20 1 9 20 1 9 20 8 12 8 12 8 12 7 12 7 12 2 30 2 30 27 28 29 27 28 29 31 32 33 31 32 118.6099 -118.0038 -1.1345 2.8123 -177.3901 -43.3736 -166.2881 77.1044 77.8473 -45.0672 -161.6747 -163.5884 73.4971 -43.1103 9.8114 -172.5226 -111.7102 65.9559 128.3622 -53.9718 179.7908 -59.3555 60.4704 -58.376 62.4777 -177.6965 62.2356 -176.9107 -57.0849 64.8308 -173.9181 -53.9235 -55.6697 65.5814 -174.424 -175.9269 -54.6758 65.3188 61.6511 -177.1081 -58.0768 -176.69 -55.4491 63.5821 -59.349 61.8918 -179.0769 73.923 -44.573 -169.9744 -48.6479 -167.144 67.4546 -164.8834 76.6206 -48.7808 -107.1662 74.9948 12.0238 -165.8153 138.4468 -39.3922 6.0354 -176.3986 -171.6587 5.9073 -4.9466 176.7376 172.8689 -5.4469 -19.0757 -139.4739 98.8529 163.1908 42.7925 -78.8806 120.7383 -0.7014 -122.2901 -59.4694 179.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658362 0.000000 2.262070 6.711465 0.000000 3.778675 3.086915 5.606526 0.000000 3.008780 4.567432 5.076766 1.549610 0.000000 2.365723 5.070010 4.047127 2.553368 1.529239 0.000000 1.476853 4.745819 2.740058 3.011025 2.523632 1.528967 0.000000 3.328288 2.389588 4.727941 1.525371 2.523411 2.882060 2.501949 0.000000 2.404874 3.392164 3.428513 2.539085 2.871644 2.557388 1.514057 1.343058 0.000000 4.931193 3.117826 6.525493 1.538244 2.540153 3.162726 3.836013 2.480051 3.423056 0.000000 4.716024 3.357602 6.683987 1.541757 2.507143 3.872633 4.301744 2.506851 3.683204 2.518702 0.000000 3.123802 3.758489 3.167417 3.922719 4.355965 3.895812 2.541605 2.488424 1.493913 4.680224 4.903926 0.000000 4.603003 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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 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 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 O 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 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 1.13239 0.85925 0.95196 0.88789 1.06318 1.20645 1.16337 0.23585 0.39001 0.36495 1.13249 0.85918 0.97753 0.84965 1.09852 1.10377 1.18971 0.22831 0.37446 0.34664 1.13243 0.85924 0.97054 0.84078 1.23224 1.07271 1.11241 0.41313 0.28821 0.30403 1.17434 0.81390 0.72578 0.51059 0.87594 0.84263 0.86859 -0.01061 0.00236 -0.04464 1.17428 0.81415 0.72169 0.65082 0.86995 0.89278 0.90405 0.08607 0.19828 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0.20293 0.51069 0.26723 0.50943 0.24305 0.51982 0.30161 0.50371 0.24855 0.50563 0.23668 0.50401 0.24966 1.8982 -2.1652 1.6830 3.3352 -101.4496 -91.1141 -86.2651 0.1532 3.4225 3.9204 -8.5067 1.8289 6.6778 0.1532 3.4225 3.9204 66.2366 -5.9779 -2.9143 -6.8894 -45.9257 31.2343 8.2422 4.2741 1.8391 5.2255 -3037.8699 -1093.5891 -513.4637 -169.8917 -7.7564 -182.9024 -29.0148 -88.8769 -30.5267 -747.3057 -544.8835 -265.2423 22.4685 -24.2023 -60.9148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794988 0.000000 2.341418 7.461252 0.000000 3.841616 2.984500 5.806829 0.000000 3.060356 4.505596 5.043727 1.557037 0.000000 2.464882 5.176434 3.883236 2.572978 1.536462 0.000000 1.520614 4.961269 2.809525 3.035642 2.509353 1.528674 0.000000 3.418963 2.449473 5.135358 1.544817 2.550129 2.890759 2.531804 0.000000 2.438433 3.641838 3.824213 2.585446 2.888085 2.563308 1.519912 1.384637 0.000000 5.085423 3.157218 6.764337 1.560000 2.554546 3.236881 3.972000 2.536624 3.576148 0.000000 4.694191 3.030318 6.892536 1.558746 2.510918 3.885746 4.283469 2.544568 3.699987 2.539401 0.000000 3.095325 4.214825 3.745585 4.020721 4.396415 3.909170 2.544767 2.587001 1.525874 4.911496 4.970541 0.000000 4.689955 1.266115 6.244094 2.607615 3.932448 4.350622 3.870666 1.485687 2.453422 3.167527 3.067858 2.956400 0.000000 1.402689 7.012722 1.253044 5.209154 4.373117 3.512281 2.496537 4.663428 3.482918 6.370209 6.093815 3.655337 5.836692 0.000000 2.399523 7.951901 2.465016 6.140588 5.226712 4.658279 3.819914 5.703226 4.661267 7.451574 6.739820 4.784882 6.822512 1.513547 0.000000 4.002633 5.126395 5.882667 2.177578 1.106213 2.188164 3.478643 3.485643 3.951973 2.654877 2.839533 5.470474 4.759922 5.236019 6.012773 0.000000 2.684318 4.894631 4.904483 2.188771 1.107579 2.158899 2.724007 2.931302 3.119142 3.491708 2.596458 4.500442 4.263456 4.004576 4.576534 1.782026 0.000000 2.598758 6.256181 3.720497 3.538456 2.196419 1.105082 2.161160 3.950049 3.489588 4.174214 4.691756 4.701618 5.424717 3.356481 4.361988 2.522189 2.527498 0.000000 3.410597 5.180250 4.431827 2.819526 2.189834 1.107564 2.151842 3.137062 2.937713 2.925001 4.297902 4.205055 4.450406 4.323783 5.598437 2.564655 3.089740 1.778669 0.000000 2.114027 5.653271 2.254780 3.980936 3.483125 2.194268 1.107862 3.340315 2.161760 4.677094 5.323008 2.651796 4.518940 2.475203 3.971628 4.346842 3.781623 2.573416 2.442867 0.000000 5.820964 2.462370 7.472519 2.204903 3.519427 4.200137 4.692777 2.773102 3.975324 1.102368 2.802731 5.108611 2.841754 7.104511 8.193066 3.696153 4.344969 5.198051 3.862429 5.356017 0.000000 5.024975 3.772442 6.377559 2.221790 2.817150 2.947255 3.708886 2.824985 3.517887 1.105729 3.519946 4.779365 3.567195 6.176611 7.401952 2.947448 3.879188 3.855035 2.289841 4.185921 1.790333 0.000000 5.689148 3.994105 7.448475 2.194903 2.793793 3.679682 4.698852 3.497705 4.514753 1.106261 2.746239 5.923345 4.160509 6.988168 7.977298 2.440016 3.695830 4.427053 3.394173 5.440140 1.789571 1.790385 0.000000 4.316671 3.482684 6.602182 2.210334 2.796961 4.110636 4.255058 2.767966 3.677125 3.513645 1.106055 4.806903 3.306551 5.672717 6.117766 3.308657 2.434629 4.821312 4.750712 5.340811 3.799941 4.390681 3.787439 0.000000 5.543112 2.355471 7.664525 2.212707 3.489147 4.749676 5.023200 2.853119 4.169787 2.752472 1.101039 5.266066 2.817426 6.925692 7.612221 3.799254 3.666737 5.645553 5.013520 6.000016 2.563489 3.799204 3.027157 1.793339 0.000000 5.252303 3.971744 7.476034 2.187905 2.677831 4.186015 4.895467 3.498051 4.576212 2.808522 1.106650 5.941324 4.121548 6.642036 7.212418 2.564555 2.766658 4.824929 4.575097 5.937191 3.214493 3.805094 2.559438 1.788757 1.793283 0.000000 2.736480 5.281738 2.845242 4.731553 4.781317 4.074749 2.558310 3.448374 2.164490 5.706474 5.698746 1.102975 4.016848 2.884810 3.996666 5.855484 4.756339 4.647026 4.482090 2.410075 6.037896 5.499935 6.658164 5.423551 6.129152 6.602052 0.000000 3.693984 4.004467 4.534872 4.363208 4.931637 4.725048 3.420259 2.875059 2.208460 5.354903 5.005936 1.102340 2.820485 4.279554 5.160098 6.017503 4.892142 5.541894 5.104926 3.691375 5.400404 5.411499 6.363236 4.703078 5.159838 6.052511 1.779870 0.000000 3.983853 4.337410 4.255122 4.499953 5.004431 4.381027 3.140765 3.057881 2.188035 5.075871 5.579782 1.107455 3.171100 4.436268 5.681892 6.012557 5.301888 5.211551 4.406073 2.967102 5.155128 4.777903 6.144706 5.587032 5.754855 6.548365 1.773014 1.784471 0.000000 4.865097 2.050300 6.123192 3.592876 4.753663 4.934511 4.133203 2.209516 2.617130 4.186743 4.084291 2.483881 1.114650 5.824517 6.806092 5.675720 4.995467 5.973686 5.049083 4.601620 3.855623 4.422556 5.221679 4.139735 3.843446 5.166257 3.560771 2.107956 2.569444 0.000000 3.136383 8.866345 2.802216 6.832226 5.737332 5.071172 4.454781 6.543256 5.507117 8.066579 7.474392 5.719250 7.751709 2.147390 1.103973 6.386815 5.117893 4.542911 5.973685 4.496999 8.891278 7.951616 8.504204 6.902460 8.411203 7.832101 4.901530 6.187441 6.548208 7.790958 0.000000 2.427001 7.616462 3.341535 5.766250 4.867857 4.627799 3.947023 5.473082 4.643331 7.178467 6.136036 4.953731 6.577048 2.170752 1.099073 5.617910 4.041165 4.392605 5.669778 4.381299 7.908076 7.286863 7.630478 5.410277 7.025922 6.553652 4.352194 5.188475 5.957844 6.662189 1.802123 0.000000 3.147446 8.344707 2.792825 6.857710 6.107722 5.532194 4.488598 6.220227 5.110292 8.193013 7.420673 4.909024 7.178021 2.148701 1.103792 6.967279 5.461267 5.340797 6.424526 4.530657 8.847556 8.144399 8.802923 6.736136 8.208570 7.990970 4.011448 5.147323 5.777996 6.997852 1.776312 1.802616 0.000000 1.0677190 0.3594142 0.3169030 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7469 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.436211824353 -692.567843065629 -0.131631241275 -692.669629224236 -0.101786158607 -691.980962400532 0.688666823703 -692.755853460624 -0.774891060091 -692.813049133626 -0.057195673003 -692.822752672842 -0.009703539216 -692.823047411927 -0.000294739085 -692.823087909103 -0.000040497175 -692.823095990203 -0.000008081100 -692.823087772958 0.000008217244 -692.823087940704 -0.000000167746 -692.823088002529 -0.000000061825 -692.823088225980 -0.000000223451 -692.823088243511 -0.000000017531 -692.823088244356 -0.000000000845 -692.823088244461 -0.000000000105 -692.823088244455 0.000000000006 -692.823088244441 0.000000000013 -692.823088244 19 6.902923672113e+02 -3.748230557354e+03 1.299388668390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46800119e-01 -8.51859188e-01 6.62152638e-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 8 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 -0.004447490 -0.013648446 0.013837205 -0.065234177 0.010802507 -0.028976998 0.021676678 0.050723274 -0.039499299 0.001890104 -0.007871836 0.000999745 0.001592519 -0.000536773 0.004526703 0.001065298 -0.004351238 -0.009978427 -0.005403429 -0.006745645 -0.012288730 -0.012251588 -0.011566832 0.006217063 0.017142516 0.000813039 -0.008599639 -0.008576128 0.004017377 -0.004397013 -0.004734977 -0.000602095 0.000879624 0.007965396 0.017894193 -0.001603566 0.056843952 -0.007914375 0.019004120 -0.009068712 -0.036069834 0.030436899 0.012319270 -0.004645195 0.016081383 -0.002339403 -0.000555871 -0.001175639 -0.000374290 0.001405816 -0.000517124 -0.000340631 0.003019660 -0.000421741 -0.000061111 0.000743597 0.001005045 -0.003642215 -0.001399644 0.005051046 -0.000959959 0.000584490 0.000399021 0.004005728 0.001088336 -0.005370588 -0.001650698 -0.009190020 0.001053144 0.004815634 0.001601167 0.005995212 -0.005032761 0.003136858 0.000253927 0.000146251 -0.007017071 -0.001743887 -0.002484912 -0.002760624 0.000012456 -0.003101928 0.003275451 0.005234129 -0.003392765 0.002866864 -0.001319561 0.002465130 0.007359735 0.010189650 0.002029380 0.001466389 -0.001731350 -0.001732189 0.001117061 -0.002986907 0.000871506 0.002959686 -0.000565903 0.065234177 0.013809543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.845989653656 -692.846030126638 -0.000040472982 -692.846029495980 0.000000630657 -692.846030357982 -0.000000862002 -692.846030374210 -0.000000016228 -692.846030392593 -0.000000018382 -692.846030393840 -0.000000001248 -692.846030393932 -0.000000000091 -692.846030393919 0.000000000013 -692.846030394 9 6.894208089152e+02 -3.707928510880e+03 1.279730696962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -18.813815 -18.769733 -18.759509 -10.040261 -9.980504 -9.970613 -9.944628 -9.924604 -9.922669 -9.916502 -9.907553 -9.906742 -9.894554 -9.878744 -9.875279 -1.012343 -0.947501 -0.937335 -0.787633 -0.729024 -0.716112 -0.686981 -0.647331 -0.624135 -0.611598 -0.576208 -0.549102 -0.521372 -0.505234 -0.456579 -0.450424 -0.440561 -0.426225 -0.417731 -0.406091 -0.400428 -0.388117 -0.382218 -0.374665 -0.368650 -0.367959 -0.361305 -0.356104 -0.353169 -0.340689 -0.329675 -0.326212 -0.320759 -0.310823 -0.303262 -0.287620 -0.282209 -0.276563 -0.264923 -0.242832 -0.229803 -0.198672 -0.106732 -0.054623 0.000802 0.058291 0.074400 0.080294 0.097283 0.102109 0.107261 0.115150 0.120666 0.121368 0.126019 0.128912 0.135839 0.140215 0.141384 0.149509 0.155017 0.156360 0.165077 0.172604 0.178786 0.185764 0.192832 0.200359 0.205518 0.205833 0.209883 0.215692 0.219829 0.229838 0.242076 0.246170 0.254104 0.265104 0.268642 0.273575 0.282155 0.297760 0.300868 0.321371 0.327376 0.330530 0.338761 0.351518 0.359437 0.366966 0.381657 0.386317 0.394233 0.402006 0.404703 0.412917 0.424086 0.442171 0.456960 0.463917 0.480097 0.492364 0.504618 0.521831 0.530584 0.537713 0.554851 0.570956 0.587235 0.591532 0.616757 0.627881 0.637814 0.675689 0.697519 0.741157 0.753749 0.757027 0.780562 0.794412 0.821175 0.856234 0.872154 0.877974 0.901610 0.927834 0.940811 0.950289 0.957398 0.974357 1.002413 1.040926 1.046154 1.073093 1.084584 1.092992 1.102777 1.124088 1.140513 1.158982 1.164814 1.176252 1.181229 1.206698 1.207438 1.227997 1.259451 1.269193 1.286650 1.318696 1.333459 1.397778 1.433409 1.647348 1.721238 1.750497 22.352352 22.373512 22.539025 22.574812 22.588485 22.595826 22.624438 22.643427 22.651998 22.680281 22.718082 22.768466 41.506142 41.516458 41.551863 29.115842 29.117130 29.117053 15.958288 15.955002 15.957846 15.955490 15.953749 15.959901 15.954964 15.955330 15.956272 15.956748 15.956216 15.956107 2.480989 2.657587 2.796763 1.470859 1.421417 1.524519 1.499292 1.487769 1.509645 1.328096 1.455470 1.755405 1.363401 1.634726 1.277291 1.473908 1.376411 1.360740 1.482098 1.400886 1.214855 1.048229 1.197823 1.438190 1.249156 1.275539 1.501497 1.479221 1.328416 1.514255 1.523107 1.404131 1.365590 1.360917 1.520400 1.506050 1.442607 1.404580 2.173010 2.140291 1.798785 2.240545 1.857413 2.267916 1.883759 2.041999 1.211319 1.362461 1.210865 1.172388 1.211173 1.248784 1.154677 1.311031 1.217209 1.118120 1.309082 1.097078 1.206477 1.178564 1.291759 1.004146 1.111315 1.210219 1.124960 1.268753 1.250997 1.278986 1.847094 1.436304 1.515730 1.498652 1.165239 1.537129 1.392287 1.340984 1.450091 1.785462 1.674209 1.421684 1.452607 1.749560 1.348949 1.518430 1.779012 1.702297 1.882098 1.925480 2.104882 2.059679 1.664065 1.763846 1.927922 1.699330 2.228233 2.344813 2.488046 1.825919 2.334520 2.340435 2.409069 2.153315 2.944037 2.033800 2.222589 2.570596 1.989186 2.682147 2.253953 1.925081 2.289551 1.999799 2.231968 2.220336 2.260276 2.341079 2.306387 2.465412 2.616817 2.383605 2.852553 2.842386 2.831830 3.010092 2.722769 2.918633 3.007490 2.933756 2.853946 3.138337 2.978751 2.608172 2.934181 2.755644 2.644489 2.672745 2.649002 2.806162 2.730904 2.713751 2.762998 2.755113 2.644446 2.703070 2.727177 2.785578 2.878009 2.756867 3.074136 2.890555 2.906244 3.424265 2.911485 5.169970 5.121186 5.005689 57.407002 57.414232 57.401093 57.410024 57.397794 57.387637 57.390818 57.394330 57.399899 57.386845 57.394817 57.402574 105.846157 105.846002 105.842632 6.894208089152D+02 PT3726.900S 2017-10-13T19:35:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.255288 -0.160247 -0.225727 0.241126 -0.470593 -0.501841 -0.225687 0.156293 0.283376 -0.763831 -0.771741 -0.862718 -0.196925 0.307423 -0.782523 0.214135 0.222284 0.224393 0.214007 0.276423 0.267529 0.223114 0.215332 0.220774 0.234396 0.225490 0.291094 0.222074 0.247526 0.178573 0.247738 0.257684 0.246337 0.00000 -9.97061 -9.94463 -9.92460 -9.92267 -9.91650 -9.90755 -9.90674 -9.89455 -9.87874 -9.87528 -1.01234 -0.94750 -0.93733 -0.78763 -0.72902 -0.71611 -0.68698 -0.64733 -0.62413 -0.61160 -0.57621 -0.54910 -0.52137 -0.50523 -0.45658 -0.45042 -0.44056 -0.42623 -0.41773 -0.40609 -0.40043 -0.38812 -0.38222 -0.37467 -0.36865 -0.36796 -0.36130 -0.35610 -0.35317 -0.34069 -0.32967 -0.32621 -0.32076 -0.31082 -0.30326 -0.28762 -0.28221 -0.27656 -0.26492 -0.24283 -0.22980 -0.19867 -0.10673 -0.05462 0.00080 0.05829 0.07440 0.08029 0.09728 0.10211 0.10726 0.11515 0.12067 0.12137 0.12602 0.12891 0.13584 0.14022 0.14138 0.14951 0.15502 0.15636 0.16508 0.17260 0.17879 0.18576 0.19283 0.20036 0.20552 0.20583 0.20988 0.21569 0.21983 0.22984 0.24208 0.24617 0.25410 0.26510 0.26864 0.27358 0.28216 0.29776 0.30087 0.32137 0.32738 0.33053 0.33876 0.35152 0.35944 0.36697 0.38166 0.38632 0.39423 0.40201 0.40470 0.41292 0.42409 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0.66962 0.09991 0.16285 0.18238 1.17471 0.81403 0.81626 0.22255 0.79915 0.74256 0.87794 0.06661 0.13574 0.04779 1.17417 0.81435 0.72798 0.71395 0.92388 0.93945 0.88330 0.20009 0.21513 0.16545 0.51439 0.27355 0.51228 0.26485 0.51137 0.26163 0.51131 0.27116 0.50757 0.20980 0.50821 0.22937 0.51281 0.27694 0.51140 0.27655 0.51101 0.27710 0.50783 0.22644 0.51113 0.28246 0.51048 0.22513 0.50901 0.25799 0.50487 0.24601 0.51725 0.29619 0.50240 0.24808 0.50640 0.23944 0.50272 0.24868 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 O 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 -0.272159 -0.218087 -0.247071 0.228270 -0.462922 -0.488811 -0.199643 0.256801 0.240163 -0.752617 -0.751909 -0.841113 -0.252009 0.302660 -0.757729 0.212055 0.222868 0.226998 0.217529 0.282623 0.262418 0.210248 0.212050 0.211894 0.265729 0.206406 0.264384 0.232996 0.249124 0.186564 0.249522 0.254157 0.248609 0.00000 1.06890116e+00 -3.33709365e-01 2.25382128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7169 -0.8482 0.5729 2.9033 -108.6068 -86.0103 -88.8486 -1.2049 10.1871 2.4037 -14.1182 8.4783 5.6399 -1.2049 10.1871 2.4037 86.3151 16.6878 -10.8699 -4.0267 -36.6240 25.8067 9.0499 4.8758 -2.7688 10.3123 -3525.0585 -1029.8769 -517.3934 -180.5448 119.3013 -178.0984 -30.7284 -74.3938 -39.3059 -743.5551 -613.2163 -264.1262 12.4452 -16.6197 -60.6069 0 -692.8460304 6.677E-9 4.371E-5 -10.4965357,6.303385,4.1931507,-0.8958195,7.5738348,1.7870622 C01 [X(C12H18O3)] 1.0689012 -0.3337094 0.2253821 @ 0.000122166 -0.000011798 0.000071638 0.000172812 0.000063577 -0.000003020 0.000015214 0.000034582 -0.000030006 -0.000030766 -0.000007032 -0.000047719 -0.000008783 -0.000008810 0.000009582 0.000013176 0.000010540 0.000001302 -0.000129426 0.000007603 -0.000111223 0.000100305 -0.000016416 -0.000012983 0.000010501 0.000015523 0.000011621 0.000028308 -0.000004088 0.000038494 0.000007108 0.000000976 0.000037590 -0.000030638 -0.000020732 -0.000000869 -0.000258679 -0.000042342 0.000024744 -0.000089524 -0.000036638 0.000018145 0.000026410 0.000017295 0.000013396 0.000001538 0.000004761 -0.000004826 0.000000158 -0.000002196 -0.000002747 -0.000001612 0.000004103 -0.000006777 -0.000005366 0.000008741 -0.000007543 0.000010883 -0.000000208 0.000004581 -0.000000005 -0.000013027 -0.000004193 0.000002304 -0.000000525 -0.000005257 -0.000003653 0.000001829 -0.000000450 0.000005621 -0.000005947 -0.000000962 0.000006818 -0.000015254 0.000002856 -0.000000910 -0.000006425 0.000007692 -0.000002652 0.000009378 -0.000004069 -0.000005702 -0.000002593 0.000010012 0.000007682 0.000008593 0.000012062 0.000026178 0.000019122 0.000006323 -0.000004715 -0.000011874 -0.000006117 0.000005855 0.000001996 -0.000002882 0.000009396 -0.000002712 -0.000018397 192.12659999999994 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000184626 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18359.inp" -scrdir="/scratch/" chk=000184626-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 000184626 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000391 0.000095 0.120329 0.029866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.546512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.9309659736 186 432 186 57 57 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 33 33 33 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 0 192.12659999999994 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794988 0.000000 2.341418 7.461252 0.000000 3.841616 2.984500 5.806829 0.000000 3.060356 4.505596 5.043727 1.557037 0.000000 2.464882 5.176434 3.883236 2.572978 1.536462 0.000000 1.520615 4.961268 2.809525 3.035642 2.509353 1.528674 0.000000 3.418963 2.449473 5.135358 1.544817 2.550129 2.890759 2.531804 0.000000 2.438433 3.641838 3.824213 2.585446 2.888085 2.563308 1.519912 1.384637 0.000000 5.085422 3.157218 6.764336 1.560000 2.554545 3.236881 3.971999 2.536623 3.576148 0.000000 4.694191 3.030318 6.892536 1.558746 2.510919 3.885747 4.283469 2.544568 3.699987 2.539401 0.000000 3.095325 4.214825 3.745585 4.020721 4.396415 3.909170 2.544767 2.587002 1.525874 4.911496 4.970542 0.000000 4.689954 1.266115 6.244093 2.607615 3.932447 4.350622 3.870665 1.485686 2.453421 3.167526 3.067858 2.956400 0.000000 1.402689 7.012722 1.253044 5.209154 4.373116 3.512281 2.496538 4.663428 3.482918 6.370208 6.093815 3.655338 5.836691 0.000000 2.399523 7.951901 2.465015 6.140588 5.226711 4.658278 3.819914 5.703226 4.661268 7.451573 6.739820 4.784882 6.822511 1.513547 0.000000 4.002633 5.126396 5.882666 2.177578 1.106214 2.188164 3.478643 3.485644 3.951973 2.654877 2.839533 5.470474 4.759922 5.236018 6.012773 0.000000 2.684318 4.894632 4.904482 2.188771 1.107579 2.158900 2.724007 2.931303 3.119143 3.491708 2.596459 4.500442 4.263456 4.004575 4.576534 1.782026 0.000000 2.598759 6.256181 3.720497 3.538456 2.196419 1.105082 2.161161 3.950049 3.489588 4.174213 4.691757 4.701618 5.424716 3.356481 4.361988 2.522189 2.527498 0.000000 3.410597 5.180251 4.431827 2.819526 2.189834 1.107564 2.151842 3.137062 2.937713 2.925001 4.297903 4.205055 4.450406 4.323783 5.598437 2.564655 3.089740 1.778668 0.000000 2.114027 5.653272 2.254780 3.980937 3.483125 2.194268 1.107862 3.340316 2.161761 4.677094 5.323009 2.651796 4.518940 2.475202 3.971627 4.346842 3.781623 2.573417 2.442867 0.000000 5.820964 2.462370 7.472519 2.204903 3.519427 4.200138 4.692777 2.773102 3.975324 1.102369 2.802731 5.108612 2.841754 7.104511 8.193067 3.696154 4.344970 5.198051 3.862429 5.356018 0.000000 5.024975 3.772442 6.377559 2.221790 2.817149 2.947254 3.708885 2.824984 3.517887 1.105728 3.519946 4.779365 3.567194 6.176610 7.401951 2.947448 3.879188 3.855034 2.289841 4.185921 1.790334 0.000000 5.689148 3.994106 7.448475 2.194903 2.793794 3.679683 4.698853 3.497706 4.514753 1.106262 2.746240 5.923346 4.160510 6.988168 7.977299 2.440017 3.695831 4.427053 3.394173 5.440141 1.789572 1.790385 0.000000 4.316670 3.482684 6.602182 2.210334 2.796960 4.110636 4.255058 2.767966 3.677126 3.513645 1.106055 4.806903 3.306551 5.672716 6.117766 3.308656 2.434629 4.821311 4.750712 5.340811 3.799941 4.390681 3.787440 0.000000 5.543112 2.355471 7.664526 2.212708 3.489147 4.749677 5.023201 2.853120 4.169787 2.752472 1.101039 5.266067 2.817426 6.925692 7.612221 3.799255 3.666738 5.645553 5.013520 6.000016 2.563489 3.799204 3.027158 1.793340 0.000000 5.252302 3.971744 7.476034 2.187905 2.677831 4.186016 4.895467 3.498051 4.576212 2.808522 1.106650 5.941325 4.121548 6.642036 7.212418 2.564556 2.766659 4.824929 4.575098 5.937192 3.214493 3.805093 2.559439 1.788756 1.793283 0.000000 2.736480 5.281738 2.845241 4.731553 4.781316 4.074749 2.558310 3.448374 2.164490 5.706474 5.698746 1.102974 4.016848 2.884810 3.996666 5.855484 4.756338 4.647026 4.482090 2.410074 6.037897 5.499935 6.658164 5.423551 6.129152 6.602052 0.000000 3.693983 4.004467 4.534871 4.363208 4.931636 4.725049 3.420259 2.875060 2.208460 5.354902 5.005936 1.102340 2.820485 4.279554 5.160098 6.017503 4.892142 5.541894 5.104926 3.691374 5.400405 5.411500 6.363237 4.703078 5.159839 6.052511 1.779869 0.000000 3.983852 4.337410 4.255122 4.499954 5.004431 4.381027 3.140764 3.057880 2.188034 5.075871 5.579782 1.107454 3.171100 4.436268 5.681892 6.012557 5.301889 5.211551 4.406073 2.967102 5.155128 4.777903 6.144707 5.587032 5.754855 6.548365 1.773014 1.784471 0.000000 4.865096 2.050300 6.123191 3.592876 4.753663 4.934511 4.133203 2.209516 2.617130 4.186742 4.084290 2.483882 1.114650 5.824517 6.806092 5.675720 4.995468 5.973686 5.049083 4.601620 3.855623 4.422556 5.221680 4.139735 3.843446 5.166257 3.560772 2.107957 2.569445 0.000000 3.136383 8.866345 2.802216 6.832226 5.737332 5.071172 4.454781 6.543257 5.507118 8.066578 7.474393 5.719250 7.751708 2.147390 1.103973 6.386815 5.117893 4.542911 5.973685 4.496999 8.891278 7.951615 8.504204 6.902461 8.411204 7.832101 4.901530 6.187441 6.548208 7.790959 0.000000 2.427001 7.616462 3.341536 5.766250 4.867857 4.627799 3.947023 5.473083 4.643332 7.178467 6.136037 4.953731 6.577048 2.170752 1.099074 5.617910 4.041165 4.392606 5.669778 4.381299 7.908077 7.286863 7.630479 5.410277 7.025923 6.553652 4.352194 5.188475 5.957844 6.662189 1.802123 0.000000 3.147446 8.344707 2.792826 6.857710 6.107722 5.532194 4.488599 6.220228 5.110292 8.193012 7.420673 4.909024 7.178021 2.148701 1.103792 6.967278 5.461267 5.340797 6.424526 4.530657 8.847556 8.144399 8.802923 6.736135 8.208571 7.990970 4.011448 5.147323 5.777996 6.997852 1.776312 1.802615 0.000000 C12H18O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,15,10,11,6,5,13,9,14,8,7,4,2,3,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,13.1,14.1/rA:33OO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s7s8;s4;s4;s9;s2s8;s1s3;s14;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0677189 0.3594142 0.3169030 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= 8001 NPrTT= 40272 LenC2= 7469 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.459549162834 -692.575897839143 -0.116348676309 -692.590444461689 -0.014546622546 -692.231707966640 0.358736495049 -692.823515042760 -0.591807076119 -692.844507322715 -0.020992279956 -692.845804108099 -0.001296785383 -692.845998502367 -0.000194394268 -692.846027424033 -0.000028921666 -692.846033898627 -0.000006474594 -692.845967728466 0.000066170161 -692.845967860368 -0.000000131902 -692.845967957366 -0.000000096998 -692.845968120202 -0.000000162837 -692.845968159352 -0.000000039149 -692.845968161459 -0.000000002108 -692.845968161568 -0.000000000108 -692.845968161624 -0.000000000056 -692.845968161632 -0.000000000008 -692.845968162 19 6.894211873454e+02 -3.707928930190e+03 1.279730808709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 4.35D+02 1.63D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 2.45D+02 3.10D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 5.90D-01 6.60D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 1.95D-04 1.59D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 1.68D-08 9.04D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 1.05D-12 8.93D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 5.50D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.588 3.466 125.448 -5.890 -2.072 109.294 368.768 7.913 197.234 -39.506 -10.613 195.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1913.300S 2017-10-13T19:43:37.000+02:00 -18.81381 -18.76975 -18.75950 -10.04027 -9.98050 -9.97061 -9.94461 -9.92459 -9.92265 -9.91650 -9.90755 -9.90674 -9.89455 -9.87874 -9.87526 -1.01235 -0.94750 -0.93734 -0.78763 -0.72902 -0.71611 -0.68698 -0.64733 -0.62413 -0.61159 -0.57620 -0.54910 -0.52137 -0.50523 -0.45658 -0.45042 -0.44056 -0.42623 -0.41773 -0.40609 -0.40043 -0.38812 -0.38222 -0.37466 -0.36865 -0.36796 -0.36130 -0.35610 -0.35317 -0.34069 -0.32968 -0.32621 -0.32076 -0.31082 -0.30326 -0.28762 -0.28221 -0.27657 -0.26493 -0.24284 -0.22980 -0.19867 -0.10673 -0.05462 0.00080 0.05830 0.07441 0.08030 0.09729 0.10211 0.10727 0.11515 0.12067 0.12137 0.12603 0.12892 0.13583 0.14021 0.14139 0.14950 0.15501 0.15636 0.16505 0.17260 0.17879 0.18576 0.19282 0.20036 0.20551 0.20584 0.20990 0.21569 0.21982 0.22984 0.24206 0.24617 0.25410 0.26509 0.26866 0.27355 0.28214 0.29775 0.30089 0.32138 0.32739 0.33054 0.33876 0.35153 0.35945 0.36699 0.38163 0.38631 0.39420 0.40199 0.40473 0.41289 0.42411 0.44221 0.45697 0.46393 0.48011 0.49242 0.50460 0.52186 0.53066 0.53772 0.55486 0.57097 0.58725 0.59160 0.61676 0.62786 0.63782 0.67572 0.69753 0.74115 0.75372 0.75707 0.78056 0.79441 0.82117 0.85625 0.87217 0.87798 0.90160 0.92785 0.94081 0.95030 0.95741 0.97436 1.00242 1.04091 1.04618 1.07310 1.08458 1.09300 1.10279 1.12409 1.14052 1.15899 1.16482 1.17625 1.18123 1.20669 1.20743 1.22798 1.25947 1.26919 1.28667 1.31870 1.33346 1.39780 1.43341 1.64732 1.72123 1.75049 22.35235 22.37352 22.53903 22.57482 22.58849 22.59583 22.62444 22.64343 22.65202 22.68028 22.71810 22.76848 41.50614 41.51644 41.55187 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 O 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 -0.272167 -0.218111 -0.247015 0.228808 -0.463142 -0.488892 -0.199427 0.256757 0.240171 -0.752658 -0.752062 -0.841216 -0.252100 0.302590 -0.757804 0.212094 0.222862 0.227022 0.217539 0.282602 0.262390 0.210218 0.212021 0.211893 0.265728 0.206379 0.264408 0.233033 0.249139 0.186606 0.249544 0.254173 0.248616 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 O O O C C C C C C C C C C C C -0.272167 -0.218111 -0.247015 0.228808 -0.028186 -0.044330 0.083175 0.256757 0.240171 -0.068029 -0.068061 -0.094636 -0.065494 0.302590 -0.005471 0.00000 1.01983702e+00 -4.67804298e-01 2.14086855e-01 1.92587659e+02 3.46619963e+00 1.25448153e+02 -5.88950408e+00 -2.07215126e+00 1.09293564e+02 -44.8015 -18.6032 -3.2769 -0.0011 -0.0009 -0.0008 10.0255 24.6150 44.9761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.7613 24.5111 44.4971 63.7216 96.0240 105.9727 147.9082 168.5419 199.4300 204.4237 222.9641 238.5803 248.6137 264.1804 297.9806 324.9257 340.8712 359.5363 393.8172 403.1238 455.3232 477.9124 495.8766 560.2082 575.6612 608.7077 625.9327 643.5347 660.1493 801.8991 822.3537 858.3328 882.8357 900.9184 932.5916 952.0523 956.4217 986.9145 995.9707 1002.4433 1021.8007 1031.1133 1044.8336 1054.8968 1090.6976 1120.1157 1147.2168 1180.0753 1187.0662 1200.9893 1217.4406 1238.7152 1301.3628 1310.7565 1342.3022 1348.1913 1369.3092 1375.0251 1383.5370 1390.1544 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