Gaussian 09 GINC-KIMIK2063 CBGUSER 000233415 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21337.inp" -scrdir="/scratch/" chk=000233415.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 000233415 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 11 4 4 20 6 7 11 9 13 10 14 9 10 15 21 22 12 16 17 23 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 1.2109 1.22 1.2196 1.4854 1.4084 1.4084 1.4886 1.3996 1.493 1.3996 1.493 1.403 1.403 1.4933 1.0873 1.0873 1.5114 1.4011 1.4036 1.0983 1.0996 1.1029 1.103 1.0983 1.0996 1.1008 1.0988 1.0988 1.3964 1.0943 1.3952 1.0964 1.4017 1.0955 1.4021 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 1 1 5 11 11 16 6 6 6 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 12 12 18 12 12 19 16 16 20 17 17 20 4 4 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 20 20 7 11 11 9 13 13 10 14 14 10 15 15 8 21 21 8 22 22 5 12 12 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 124.9363 117.4966 117.5672 120.2904 119.8389 119.8367 119.5542 119.9782 120.4675 119.554 119.978 120.4679 119.8798 120.0588 120.0574 120.3544 119.8291 119.8146 120.3545 119.829 119.8146 123.175 120.2454 116.5796 121.5809 118.1633 120.2559 112.9429 111.8458 110.9908 106.9295 106.6339 107.157 110.99 112.9433 111.8459 106.6344 107.1563 106.93 110.657 112.4465 112.449 107.0492 107.0493 106.8672 120.0736 120.2236 119.7028 120.2778 119.2405 120.4818 119.0277 120.9971 119.9751 118.8138 121.1106 120.0756 119.1998 119.249 121.5513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 5 9 9 9 5 5 14 14 5 5 5 10 10 10 10 10 15 15 9 9 15 15 9 9 9 10 10 10 1 1 5 5 11 11 17 17 11 11 16 16 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 35 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 18 19 9 13 9 13 10 14 10 14 1 12 1 12 8 21 8 21 23 24 25 23 24 25 8 22 8 22 26 27 28 26 27 28 6 21 6 21 7 22 7 22 29 30 31 29 30 31 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 4 19 4 19 4 18 4 18 0.0025 -179.9978 -179.9962 0.0035 -1.2584 178.8049 -179.135 0.9283 1.2591 -178.8067 179.1357 -0.93 88.9927 -91.0088 -88.8937 91.1049 0.7731 -179.7323 -179.2905 0.2041 179.881 59.1923 -60.4261 -0.0551 -120.7438 119.6378 -0.7744 179.7312 179.2916 -0.2028 60.4098 -179.8969 -59.2072 -119.6565 0.0368 120.7265 -0.2936 -179.7882 -179.5702 0.9352 0.2942 179.7887 179.5709 -0.9347 89.6731 -150.6721 -29.9836 -89.6023 30.0526 150.7411 179.9659 -0.0318 -0.0327 179.9695 -179.9987 0.0007 -0.001 179.9984 179.999 0.0 0.0012 -179.9977 0.0 180.0 -179.9994 0.0006 -0.0005 -180.0 179.9985 -0.0011 -179.9995 0.0007 0.0005 -179.9992 179.9998 -0.0005 -0.0007 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9905 LenP2D= 32207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.73D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.00615 0.00768 0.00846 0.00855 0.00859 0.00914 0.01548 0.01573 0.01581 0.01587 0.01665 0.01682 0.01967 0.02055 0.02059 0.02073 0.02074 0.02077 0.02090 0.02100 0.02105 0.02106 0.02113 0.02119 0.07165 0.07187 0.07188 0.07230 0.07247 0.07271 0.09684 0.15345 0.15659 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16066 0.16172 0.17550 0.22011 0.22506 0.23301 0.23448 0.24242 0.24896 0.24975 0.24995 0.24997 0.24998 0.25000 0.25000 0.25001 0.25126 0.27371 0.29445 0.31772 0.33120 0.33123 0.33358 0.33414 0.33550 0.33648 0.33730 0.33749 0.33814 0.33834 0.33874 0.34009 0.34108 0.34182 0.34213 0.34360 0.35012 0.35131 0.35710 0.41231 0.41511 0.41739 0.41870 0.44510 0.44951 0.45268 0.45286 0.45593 0.45722 0.46224 0.49753 0.67571 0.95473 0.98750 RFO step: Lambda=-7.71613495D-07. 1 2 3 0.00124118 0.00000136 0.00000000 0.00000049 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.39304 2.43896 2.43846 2.81409 2.69064 2.69065 2.85995 2.67410 2.87281 2.67408 2.87281 2.67622 2.67624 2.86982 2.07346 2.07346 2.85270 2.68390 2.68703 2.08365 2.09199 2.08923 2.08920 2.08365 2.09200 2.09270 2.08611 2.08610 2.66165 2.06892 2.65513 2.06852 2.66680 2.06518 2.67173 2.06524 2.16716 2.05846 2.05756 2.10987 2.08632 2.08616 2.07009 2.11111 2.10186 2.07008 2.11108 2.10190 2.06290 2.11013 2.11011 2.12664 2.07362 2.08291 2.12665 2.07362 2.08290 2.11743 2.09671 2.06905 2.11880 2.07487 2.08952 1.93847 1.95244 1.94040 1.87834 1.88375 1.86703 1.94035 1.93847 1.95242 1.88381 1.86704 1.87834 1.93794 1.94604 1.94606 1.87200 1.87201 1.88633 2.10232 2.08463 2.09624 2.10436 2.06258 2.11624 2.06693 2.13103 2.08523 2.06600 2.13228 2.08490 2.07236 2.07359 2.13723 0.00003 -3.14157 -3.14159 -0.00001 -0.01458 3.11051 -3.11195 0.01313 0.01466 -3.11065 3.11204 -0.01327 1.55173 -1.58967 -1.54625 1.59554 0.00176 3.13657 -3.12341 0.01139 3.13750 1.03833 -1.04778 -0.02090 -2.12007 2.07700 -0.00194 -3.13673 3.12346 -0.01133 1.04763 -3.13760 -1.03844 -2.07738 0.02057 2.11973 0.01048 -3.12429 -3.12017 0.02825 -0.01039 3.12437 3.12026 -0.02817 1.56566 -2.63106 -0.52083 -1.56469 0.52177 2.63200 3.14109 -0.00037 -0.00069 3.14103 -3.14146 0.00006 -0.00001 3.14152 3.14148 -0.00011 0.00001 -3.14157 -0.00001 3.14157 -3.14153 0.00005 0.00000 3.14158 3.14158 -0.00002 -3.14158 0.00002 0.00002 -3.14156 3.14159 -0.00001 0.00000 3.14158 0.00000 -0.00003 -0.00003 -0.00031 0.00013 0.00013 0.00010 0.00003 0.00003 0.00003 0.00003 0.00008 0.00008 0.00003 0.00003 0.00003 0.00014 0.00012 0.00008 0.00007 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 -0.00007 0.00001 -0.00004 -0.00001 0.00011 0.00005 0.00010 0.00006 0.00024 -0.00012 -0.00012 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00005 0.00006 -0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00005 0.00005 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 -0.00025 -0.00001 -0.00001 -0.00008 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00005 0.00000 -0.00016 0.00008 0.00008 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00007 -0.00001 0.00008 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00006 0.00001 -0.00005 0.00000 -0.00003 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00005 0.00007 0.00007 -0.00014 0.00003 0.00003 -0.00003 -0.00003 0.00010 0.00004 0.00023 0.00017 -0.00010 -0.00005 -0.00023 -0.00017 -0.00003 -0.00001 0.00010 0.00012 -0.00005 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00007 -0.00009 -0.00009 0.00005 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00009 0.00007 0.00009 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 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0.00010 -0.00012 0.00002 0.00011 -0.00015 0.00004 0.00005 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00010 -0.00018 0.00027 -0.00004 0.00019 -0.00015 0.00006 0.00015 0.00030 -0.00009 -0.00035 -0.00009 0.00027 0.00007 0.00014 -0.00033 -0.00009 -0.00009 0.00024 0.00004 0.00005 -0.00010 -0.00010 -0.00015 0.00003 0.00016 -0.00019 -0.00001 0.00028 -0.00027 0.00034 -0.00025 -0.00010 0.00039 -0.00027 -0.00012 0.00029 0.00030 -0.00060 -0.00008 -0.00011 0.00013 0.00010 0.00014 0.00033 0.00061 0.00080 -0.00011 -0.00041 -0.00058 -0.00087 0.00221 -0.00066 0.00268 -0.00019 0.00004 0.00011 -0.00015 -0.00008 -0.00096 -0.00099 -0.00117 -0.00077 -0.00080 -0.00098 -0.00010 -0.00018 0.00019 0.00011 0.00125 0.00106 0.00109 0.00095 0.00076 0.00079 -0.00024 -0.00031 -0.00010 -0.00017 0.00027 0.00035 0.00013 0.00021 -0.00012 -0.00006 -0.00018 0.00002 0.00008 -0.00004 -0.00177 -0.00173 0.00106 0.00111 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 2.39305 2.43894 2.43844 2.81262 2.69089 2.69089 2.86009 2.67411 2.87280 2.67409 2.87279 2.67635 2.67636 2.86982 2.07349 2.07349 2.85288 2.68413 2.68717 2.08383 2.09211 2.08943 2.08940 2.08383 2.09214 2.09286 2.08630 2.08629 2.66140 2.06896 2.65493 2.06850 2.66712 2.06534 2.67201 2.06540 2.16781 2.05811 2.05726 2.10969 2.08641 2.08622 2.07019 2.11099 2.10188 2.07020 2.11093 2.10194 2.06295 2.11010 2.11008 2.12660 2.07364 2.08293 2.12660 2.07364 2.08292 2.11733 2.09653 2.06932 2.11876 2.07506 2.08937 1.93853 1.95258 1.94070 1.87826 1.88340 1.86694 1.94062 1.93854 1.95256 1.88348 1.86695 1.87825 1.93818 1.94609 1.94610 1.87190 1.87191 1.88619 2.10235 2.08479 2.09605 2.10435 2.06286 2.11597 2.06728 2.13078 2.08513 2.06639 2.13201 2.08479 2.07265 2.07390 2.13664 -0.00005 3.14151 -3.14146 0.00010 -0.01443 3.11084 -3.11134 0.01393 0.01455 -3.11106 3.11147 -0.01414 1.55394 -1.59032 -1.54357 1.59534 0.00180 3.13668 -3.12356 0.01132 3.13654 1.03734 -1.04895 -0.02167 -2.12087 2.07603 -0.00204 -3.13691 3.12365 -0.01122 1.04889 -3.13653 -1.03735 -2.07643 0.02133 2.12052 0.01024 -3.12460 -3.12027 0.02808 -0.01012 3.12471 3.12039 -0.02796 1.56554 -2.63112 -0.52101 -1.56467 0.52185 2.63196 3.13931 -0.00210 0.00036 -3.14105 -3.14146 0.00006 -0.00005 3.14147 3.14147 -0.00013 0.00006 -3.14155 0.00001 3.14157 -3.14151 0.00006 -0.00002 3.14157 3.14158 -0.00001 3.14159 0.00003 0.00002 -3.14154 -3.14158 -0.00002 0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000049 0.004051 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.389243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 11 4 4 20 6 7 11 9 13 10 14 9 10 15 21 22 12 16 17 23 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 1.2663 1.2906 1.2904 1.4891 1.4238 1.4238 1.5134 1.4151 1.5202 1.4151 1.5202 1.4162 1.4162 1.5186 1.0972 1.0972 1.5096 1.4203 1.4219 1.1026 1.107 1.1056 1.1056 1.1026 1.107 1.1074 1.1039 1.1039 1.4085 1.0948 1.405 1.0946 1.4112 1.0928 1.4138 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 3 6 6 7 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 1 1 5 11 11 16 6 6 6 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 12 12 18 12 12 19 16 16 20 17 17 20 4 4 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 20 20 7 11 11 9 13 13 10 14 14 10 15 15 8 21 21 8 22 22 5 12 12 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 124.1694 117.9411 117.8895 120.8867 119.5371 119.5281 118.6075 120.9577 120.428 118.6071 120.9562 120.4301 118.1954 120.9014 120.9002 121.8473 118.8098 119.3417 121.8479 118.8095 119.3414 121.3198 120.1325 118.5477 121.398 118.8814 119.7206 111.0661 111.8663 111.1767 107.6212 107.9309 106.9731 111.174 111.0662 111.8655 107.9345 106.9734 107.6209 111.0359 111.5 111.5008 107.2576 107.2583 108.079 120.4541 119.4404 120.1055 120.5712 118.1773 121.2515 118.4264 122.0988 119.4747 118.3733 122.1706 119.4561 118.7375 118.8081 122.4544 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 5 9 9 9 5 5 14 14 5 5 5 10 10 10 10 10 15 15 9 9 15 15 9 9 9 10 10 10 1 1 5 5 11 11 17 17 11 11 16 16 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 18 19 9 13 9 13 10 14 10 14 1 12 1 12 8 21 8 21 23 24 25 23 24 25 8 22 8 22 26 27 28 26 27 28 6 21 6 21 7 22 7 22 29 30 31 29 30 31 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 4 19 4 19 4 18 4 0.0019 180.0014 -179.9999 -0.0004 -0.8353 178.2189 -178.3018 0.7523 0.8402 -178.2271 178.307 -0.7603 88.9078 -91.0812 -88.5935 91.4175 0.1011 179.7121 -178.9582 0.6528 179.7656 59.4918 -60.0334 -1.1975 -121.4713 119.0036 -0.1113 -179.7215 178.9611 -0.6492 60.025 -179.771 -59.4981 -119.0253 1.1786 121.4516 0.6005 -179.0085 -178.7727 1.6183 -0.5953 179.013 178.7779 -1.6138 89.7058 -150.7486 -29.8411 -89.6503 29.8952 150.8027 179.971 -0.0213 -0.0398 -180.0321 -179.9926 0.0033 -0.0003 179.9956 179.9933 -0.006 0.0008 -179.9985 -0.0007 179.9988 -179.9966 0.003 -0.0003 179.9995 179.9991 -0.0011 180.0008 0.0013 0.0013 -179.9982 -180.0003 -0.0008 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.254090 0.000000 6.918291 2.163312 0.000000 6.448882 1.220018 1.219568 0.000000 2.377995 7.045431 7.426547 6.603213 0.000000 3.257304 7.536149 8.058150 7.188558 1.408431 0.000000 3.256619 7.537611 8.059575 7.189987 1.408433 2.443038 0.000000 5.046341 8.818950 9.688425 8.687912 2.803406 2.431470 2.431471 0.000000 4.527420 8.409540 9.173770 8.215043 2.426350 1.399601 2.809297 1.403028 0.000000 4.526933 8.410833 9.175007 8.216278 2.426351 2.809295 1.399601 1.403027 2.428642 0.000000 1.210913 6.436598 6.424235 5.774964 1.488577 2.507165 2.507140 4.291809 3.788904 3.788887 0.000000 2.365251 4.946118 4.949073 4.264072 2.552169 3.404344 3.405130 5.162533 4.647757 4.648325 1.511408 0.000000 3.421713 7.476074 7.820784 7.052520 2.512791 1.492998 3.808373 3.801229 2.511372 4.302246 2.895175 3.560262 0.000000 3.420376 7.479067 7.823772 7.055481 2.512788 3.808368 1.492995 3.801230 4.302245 2.511375 2.895122 3.561785 5.024338 0.000000 6.517078 9.947468 10.987094 9.934220 4.296630 3.797467 3.797455 1.493299 2.509441 2.509421 5.785089 6.614034 5.019904 5.019887 0.000000 3.628714 4.131177 4.727497 3.768353 2.914453 3.547812 3.548794 4.961364 4.535831 4.536586 2.542694 1.401064 3.845548 3.847378 6.286863 0.000000 2.790418 4.723793 4.132092 3.766184 3.829310 4.658991 4.659914 6.532337 5.970501 5.971214 2.501431 1.403637 4.548029 4.549953 7.997267 2.432067 0.000000 4.787926 2.736121 3.575466 2.490472 4.310684 4.863066 4.864292 6.206398 5.789763 5.790778 3.820459 2.423607 4.986808 4.989230 7.444222 1.396438 2.808079 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85916 0.97670 0.84452 1.35848 1.09800 0.94264 0.42478 0.17768 0.32970 1.13260 0.85893 0.98279 0.90672 1.38085 0.92550 1.04238 0.43231 0.16538 0.35201 1.13260 0.85892 0.98297 0.90704 1.09700 1.20985 1.04162 0.26450 0.33154 0.35138 1.15950 0.83052 0.90154 0.55901 1.02178 0.97883 0.98251 0.16362 0.06924 0.29321 1.17422 0.81372 0.74670 0.42647 0.87524 0.85338 0.92699 0.04809 0.10946 -0.04103 1.17436 0.81381 0.75744 0.37782 0.87089 0.81800 0.90921 -0.02389 0.10082 -0.16596 1.17436 0.81381 0.75744 0.37783 0.87087 0.81801 0.90922 -0.02401 0.10090 -0.16593 1.17439 0.81397 0.76110 0.35600 0.85624 0.80506 0.93043 -0.02841 0.09449 -0.27675 1.17433 0.81392 0.74772 0.56604 0.87583 0.83405 0.93203 0.22788 0.23546 0.24477 1.17433 0.81392 0.74772 0.56607 0.87583 0.83405 0.93203 0.22788 0.23538 0.24468 1.17451 0.81354 0.78927 0.40356 0.94978 0.88756 0.67323 0.09067 0.08894 0.16883 1.17438 0.81377 0.75968 0.44561 0.91833 0.92898 0.76042 -0.08718 -0.27129 0.24089 1.17414 0.81424 0.72083 0.74366 0.92827 0.93417 0.89423 0.23559 0.23871 0.17884 1.17414 0.81424 0.72083 0.74363 0.92829 0.93416 0.89423 0.23564 0.23865 0.17885 1.17415 0.81429 0.72414 0.72471 0.89752 0.91496 0.93969 0.17987 0.20439 0.25618 1.17436 0.81390 0.75340 0.57819 0.95009 0.93530 0.74012 0.09981 0.05047 0.21648 1.17436 0.81396 0.75253 0.57169 0.91776 0.97197 0.73153 0.01652 0.19207 0.20727 1.17436 0.81400 0.75328 0.56303 0.91685 0.96743 0.74295 0.06772 0.16889 0.21755 1.17436 0.81399 0.75274 0.57618 0.96544 0.91915 0.74172 0.15780 0.05647 0.21479 1.17439 0.81389 0.77062 0.37137 0.81417 0.93342 0.83139 -0.07153 -0.20860 0.22415 0.52028 0.22696 0.52028 0.22697 0.51374 0.24706 0.51133 0.25092 0.50801 0.23679 0.50801 0.23675 0.51374 0.24707 0.51133 0.25098 0.50948 0.25385 0.51245 0.25906 0.51246 0.25906 0.51108 0.21212 0.50798 0.20556 0.50614 0.20712 0.50608 0.20543 4.1939 -1.0744 -0.0002 4.3293 -135.4548 -123.4837 -108.5782 -17.0858 -0.0036 -0.0010 -12.9492 -0.9781 13.9273 -17.0858 -0.0036 -0.0010 178.0485 -4.2324 -0.0020 -6.5828 26.6378 -0.0476 5.3515 2.9675 0.0064 -0.0210 -7955.7857 -1260.1223 -897.2176 -351.0455 0.3683 -67.7143 0.2414 0.3745 0.1459 -1429.7307 -1233.7699 -353.1583 0.0277 0.1169 19.7099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.376266 0.000000 7.013706 2.280692 0.000000 6.510761 1.290643 1.290375 0.000000 2.426217 7.156883 7.553259 6.674953 0.000000 3.303250 7.661795 8.200904 7.276763 1.423827 0.000000 3.300897 7.667164 8.205293 7.281559 1.423829 2.477087 0.000000 5.115122 9.008987 9.903174 8.845815 2.844467 2.474453 2.474459 0.000000 4.572518 8.572595 9.357104 8.343066 2.441133 1.415072 2.832416 1.416197 0.000000 4.570866 8.577221 9.360815 8.347099 2.441122 2.832404 1.415064 1.416204 2.430326 0.000000 1.266342 6.509611 6.497478 5.798628 1.513423 2.538181 2.538066 4.357542 3.828239 3.828155 0.000000 2.408687 5.024781 5.024430 4.289320 2.598636 3.461154 3.463813 5.268151 4.725450 4.727323 1.509584 0.000000 3.490043 7.604723 7.962395 7.143498 2.562280 1.520228 3.873177 3.862260 2.548043 4.352393 2.952018 3.632124 0.000000 3.485455 7.615731 7.971594 7.153437 2.562258 3.873161 1.520223 3.862280 4.352402 2.548060 2.951776 3.637258 5.123096 0.000000 6.609105 10.169469 11.238893 10.127800 4.362931 3.864572 3.864565 1.518645 2.553612 2.553603 5.876132 6.746478 5.099300 5.099308 0.000000 3.694465 4.181827 4.805008 3.781655 2.975069 3.624737 3.629203 5.098234 4.643952 4.647306 2.555377 1.420260 3.929117 3.937484 6.451414 0.000000 2.836034 4.804488 4.179950 3.780496 3.892572 4.730073 4.732339 6.651321 6.061914 6.063617 2.524719 1.421917 4.632030 4.636722 8.143734 2.457925 0.000000 4.863363 2.774106 3.651602 2.495970 4.383305 4.952993 4.957962 6.362596 5.916959 5.920965 3.846230 2.455359 5.080633 5.090483 7.631831 1.408487 2.839170 0.000000 4.240814 3.655334 2.775778 2.499107 5.053746 5.814823 5.818110 7.670419 7.090504 7.093103 3.823711 2.455242 5.643959 5.650839 9.115473 2.840752 1.405036 2.476237 0.000000 5.051371 2.384208 2.383344 1.489150 5.221351 5.878693 5.883109 7.520098 7.001913 7.005487 4.309507 2.800170 5.807310 5.816399 8.865601 2.422338 2.420951 1.411208 1.413820 0.000000 5.389458 9.143409 9.988316 8.967581 3.432779 2.168593 3.929591 2.175404 1.097226 3.426378 4.703971 5.536039 2.736190 5.449490 2.755841 5.400740 6.827238 6.589628 7.808044 7.679361 0.000000 5.386979 9.151100 9.994486 8.974237 3.432768 3.929580 2.168582 2.175407 3.426375 1.097226 4.703854 5.538878 5.449481 2.736219 2.755817 5.405853 6.829928 6.596007 7.812235 7.685141 4.335283 0.000000 4.550244 8.287165 8.773893 7.925091 3.475521 2.175289 4.651988 4.055390 2.640267 4.853956 4.043283 4.677024 1.102618 6.015566 5.040320 4.812550 5.668204 5.877255 6.599483 6.665463 2.362246 5.930742 0.000000 3.620597 6.628675 6.997843 6.179917 2.893907 2.188654 4.248925 4.532047 3.297201 4.887133 2.926770 3.122004 1.107031 5.353112 5.797396 3.274389 4.019445 4.244309 4.845145 4.914008 3.520683 5.967180 1.783343 0.000000 3.030007 8.103312 8.162559 7.484863 2.886075 2.178918 4.223294 4.502483 3.274351 4.854170 2.914782 3.792176 1.105570 5.319032 5.773015 4.442792 4.560246 5.601721 5.693889 6.115248 3.497091 5.927647 1.785680 1.778306 0.000000 3.024359 8.113721 8.171541 7.494384 2.885944 4.223220 2.178871 4.502560 4.854168 3.274452 2.914315 3.796992 5.318912 1.105559 5.773121 4.450197 4.564885 5.610696 5.700644 6.123885 5.927631 3.497287 6.265481 5.608181 5.283756 0.000000 4.545510 8.300758 8.785116 7.937142 3.475508 4.651985 2.175286 4.055429 4.853980 2.640300 4.043050 4.682390 6.015573 1.102618 5.040346 4.821754 5.673353 5.888720 6.607390 6.676116 5.930768 2.362294 6.826206 6.303159 6.265554 1.785712 0.000000 3.616155 6.641853 7.008843 6.191950 2.893910 4.248882 2.188645 4.531959 4.887082 3.297098 2.926639 3.128345 5.353142 1.107038 5.797269 3.284874 4.025241 4.256613 4.853633 4.925276 5.967138 3.520541 6.303135 5.354270 5.608419 1.778306 1.783345 0.000000 7.228542 9.916022 11.187662 10.014472 4.859754 4.359487 4.359219 2.177149 3.085442 3.085037 6.351158 7.012448 5.541220 5.540770 1.107407 6.493838 8.432964 7.538484 9.271326 8.853253 3.194796 3.194065 5.438311 6.082746 6.355245 6.354918 5.437750 6.082151 0.000000 7.008311 10.837933 11.865113 10.772640 4.882529 4.621853 4.115308 2.180317 3.425620 2.718966 6.367565 7.312268 5.948235 5.121384 1.103922 7.089668 8.684705 8.288519 9.695700 9.495204 3.748060 2.510463 5.977151 6.679970 6.516942 5.747351 4.850836 5.920684 1.780546 0.000000 7.009253 10.834779 11.862624 10.769965 4.882545 4.115207 4.621974 2.180325 2.718782 3.425789 6.367620 7.311243 5.121164 5.948454 1.103919 7.087761 8.683722 8.286044 9.694101 9.492950 2.510091 3.748329 4.850525 5.920499 5.747135 6.517361 5.977436 6.679952 1.780551 1.787075 0.000000 4.022625 4.846675 5.778927 4.667557 2.579515 3.066863 3.071690 4.191330 3.838679 3.842385 2.765228 2.178151 3.653140 3.661368 5.465411 1.094825 3.447037 2.174727 3.935509 3.420826 4.598513 4.603992 4.419892 3.172757 4.365700 4.372621 4.429067 3.182584 5.436640 6.133741 6.131694 0.000000 2.478933 5.787939 4.862007 4.678654 4.195785 5.051048 5.052068 7.036956 6.426069 6.426841 2.691692 2.165628 4.878132 4.880262 8.553621 3.437679 1.094614 3.933320 2.183596 3.427278 7.189027 7.190262 5.930613 4.419830 4.554760 4.556845 5.932954 4.422476 8.964648 9.038925 9.038509 4.333560 0.000000 5.843700 2.424562 3.969327 2.688364 5.037046 5.477887 5.483376 6.620369 6.251767 6.256399 4.746129 3.458606 5.664209 5.675005 7.748151 2.194088 3.931506 1.092848 3.453947 2.168757 6.853966 6.861453 6.333483 4.821197 6.327380 6.337131 6.346488 4.834386 7.497673 8.429462 8.426472 2.538452 5.025869 0.000000 4.923036 3.973371 2.427508 2.692114 6.037916 6.801619 6.804631 8.715994 8.112805 8.115241 4.714951 3.458974 6.532070 6.538444 10.175623 3.933110 2.191727 3.453420 1.092876 2.170926 8.814607 8.818592 7.476420 5.728025 6.470585 6.476941 7.483897 5.735752 10.354610 10.741147 10.739613 5.027931 2.554833 4.334635 0.000000 0.6951814 0.1595873 0.1527675 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9851 LenP2D= 31900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.395735786716 -897.450073325131 -0.054337538415 -895.030008630996 2.420064694134 -897.711565892406 -2.681557261410 -897.743770505288 -0.032204612883 -897.694529861303 0.049240643985 -897.872203867242 -0.177674005939 -897.878009880217 -0.005806012975 -897.880314873388 -0.002304993171 -897.880910553959 -0.000595680572 -897.880948515149 -0.000037961190 -897.880953481191 -0.000004966041 -897.880879418404 0.000074062787 -897.880841581036 0.000037837368 -897.880885496523 -0.000043915487 -897.880887492617 -0.000001996093 -897.880887504487 -0.000000011870 -897.880887585016 -0.000000080529 -897.880887614620 -0.000000029604 -897.880887616070 -0.000000001451 -897.880887616285 -0.000000000215 -897.880887616308 -0.000000000023 -897.880887616 22 8.948515813141e+02 -5.000093562266e+03 1.753867396134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64999297e+00 -4.22717727e-01 -9.23470767e-05 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007311123 0.079194790 -0.000012996 -0.001991672 -0.095801630 -0.000033625 -0.074515170 0.060630345 0.000042246 0.063161735 0.028662700 -0.000008588 0.009165749 -0.002861548 -0.000000422 -0.001997837 -0.001014591 0.004710805 -0.001981546 -0.001003342 -0.004713745 0.006945911 -0.003639716 0.000006969 0.000395743 0.000754563 -0.002930860 0.000387984 0.000754528 0.002928711 -0.014367222 -0.067133187 0.000013223 0.009992313 0.006876552 0.000002204 -0.003371189 0.006899512 0.012527117 -0.003359100 0.006927426 -0.012521385 0.010735799 -0.007661783 -0.000000373 0.005564037 -0.009362005 -0.000005209 -0.004500668 0.010752357 0.000003842 -0.003639550 -0.013934989 -0.000005796 -0.011165636 0.007739665 0.000005719 0.007186478 0.002375204 -0.000000106 0.002401010 -0.001291713 0.005289877 0.002405155 -0.001286236 -0.005289563 0.002761591 -0.002597438 0.001087957 -0.005089140 -0.000451656 0.000674360 -0.001419610 0.002348855 0.000329692 -0.001419458 0.002340389 -0.000326415 0.002762788 -0.002597409 -0.001089196 -0.005094106 -0.000455221 -0.000680702 -0.000111456 -0.004903244 -0.000005923 0.000970865 0.000558762 -0.003746278 0.000963682 0.000552866 0.003748781 0.000545465 0.000638901 -0.000000237 0.001400523 -0.001488857 -0.000000702 -0.001372876 0.001553599 0.000001063 0.000338286 -0.002076451 -0.000000445 0.095801630 0.018563168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.901677605220 -897.901718966427 -0.000041361207 -897.901703052632 0.000015913795 -897.901723668855 -0.000020616223 -897.901724466857 -0.000000798002 -897.901724490433 -0.000000023576 -897.901724497477 -0.000000007044 -897.901724498661 -0.000000001184 -897.901724499023 -0.000000000362 -897.901724499051 -0.000000000028 -897.901724499063 -0.000000000012 -897.901724499 11 8.935782161647e+02 -4.953595217833e+03 1.731473208199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811668 -18.811549 -18.778276 -14.221923 -10.011924 -9.992698 -9.954590 -9.952387 -9.951392 -9.949370 -9.945622 -9.930121 -9.930107 -9.925061 -9.921088 -9.908340 -9.908326 -9.900837 -9.900793 -9.900087 -1.120902 -0.971477 -0.965756 -0.831861 -0.797578 -0.759743 -0.726081 -0.720614 -0.719462 -0.673495 -0.644058 -0.638469 -0.623919 -0.591127 -0.574641 -0.543836 -0.531420 -0.519470 -0.500645 -0.479501 -0.474623 -0.461452 -0.448350 -0.434987 -0.431974 -0.416336 -0.416103 -0.394555 -0.389713 -0.382766 -0.378186 -0.376173 -0.374534 -0.370826 -0.369741 -0.364019 -0.358168 -0.343455 -0.339755 -0.330944 -0.312974 -0.304740 -0.304701 -0.280741 -0.271490 -0.268246 -0.267239 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2.384560 2.343552 2.526414 2.218024 2.418184 2.567003 2.335724 2.263436 2.428037 2.474904 2.811462 3.063205 2.864788 2.899795 2.704258 3.031612 2.716447 2.859572 3.151021 2.876034 3.030876 2.955607 2.658086 2.586809 2.921552 2.754235 2.673042 2.778396 2.628294 2.733386 2.911422 2.917697 2.896492 2.613228 2.715283 2.664171 2.773595 2.709221 2.663492 3.221670 3.500896 2.977196 3.064199 4.779115 5.184491 5.357514 57.411641 57.408449 57.413482 57.411020 57.410758 57.404059 57.416016 57.393353 57.394586 57.389281 57.392798 57.399503 57.394670 57.394011 57.382273 57.388825 80.066861 105.851766 105.840046 105.840129 8.935782161647D+02 PT2482.900S 2017-12-19T16:56:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.144126 -0.179472 -0.177424 0.040244 0.066756 0.367493 0.367495 0.513482 -0.652015 -0.651880 -0.039886 0.316411 -0.862701 -0.862668 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81167 -18.81155 -18.77828 -14.22192 -10.01192 -9.99270 -9.95459 -9.95239 -9.95139 -9.94937 -9.94562 -9.93012 -9.93011 -9.92506 -9.92109 -9.90834 -9.90833 -9.90084 -9.90079 -9.90009 -1.12090 -0.97148 -0.96576 -0.83186 -0.79758 -0.75974 -0.72608 -0.72061 -0.71946 -0.67350 -0.64406 -0.63847 -0.62392 -0.59113 -0.57464 -0.54384 -0.53142 -0.51947 -0.50065 -0.47950 -0.47462 -0.46145 -0.44835 -0.43499 -0.43197 -0.41634 -0.41610 -0.39455 -0.38971 -0.38277 -0.37819 -0.37617 -0.37453 -0.37083 -0.36974 -0.36402 -0.35817 -0.34345 -0.33976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85908 0.98042 0.86884 1.35584 1.06266 0.93625 0.44001 0.20281 0.34274 1.13277 0.85881 0.99229 0.93040 1.37462 0.87404 1.03545 0.45129 0.18243 0.36824 1.13277 0.85881 0.99246 0.93077 1.07042 1.17895 1.03436 0.28667 0.34554 0.36758 1.15967 0.83046 0.89552 0.64575 0.99494 0.95211 0.95967 0.15535 0.06628 0.31241 1.17428 0.81377 0.74468 0.46673 0.86557 0.84124 0.91954 0.04552 0.11368 -0.05604 1.17441 0.81385 0.75568 0.41048 0.86563 0.80847 0.89807 -0.02197 0.11057 -0.15801 1.17441 0.81385 0.75569 0.41052 0.86555 0.80850 0.89809 -0.02226 0.11067 -0.15784 1.17443 0.81400 0.75943 0.38367 0.85086 0.79757 0.92075 -0.02740 0.10026 -0.25654 1.17437 0.81395 0.74773 0.57716 0.87063 0.82444 0.92629 0.21481 0.23542 0.23337 1.17437 0.81395 0.74773 0.57720 0.87064 0.82445 0.92626 0.21496 0.23530 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0.21415 0.50780 0.20291 0.50587 0.20404 0.50586 0.20264 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.181214 -0.200342 -0.198326 0.027834 0.071031 0.342803 0.342815 0.482969 -0.618158 -0.618071 -0.040623 0.320705 -0.840248 -0.840114 -0.813859 -0.316808 -0.337884 -0.369763 -0.362621 0.378306 0.242110 0.242102 0.234758 0.234195 0.256042 0.256211 0.234725 0.233989 0.236067 0.227492 0.227482 0.275516 0.289290 0.290094 0.291494 0.00000 1.75671837e+00 -4.59159104e-01 -3.30982149e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4651 -1.1671 -0.0008 4.6151 -137.5551 -124.0672 -108.8888 -18.1407 0.0128 0.0033 -14.0514 -0.5635 14.6149 -18.1407 0.0128 0.0033 209.5131 -6.7623 -0.0501 -5.8090 28.0982 -0.2291 9.0238 2.9808 0.0042 -0.0676 -8357.8565 -1264.7102 -924.4737 -382.2515 2.3062 -58.2520 1.1228 1.6785 0.8521 -1480.8348 -1286.4909 -359.5730 0.4356 0.7483 22.4541 0 -897.9017245 4.402E-9 7.882E-5 -10.4468732,-0.4189553,10.8658285,-13.4871567,0.0095484,0.0024718 C01 [X(C16H15N1O3)] 1.7567184 -0.4591591 -0.000331 @ -0.000019937 -0.000001765 -0.000030594 0.000154257 0.000019969 -0.000001313 0.000116835 0.000090076 -0.000001377 0.000013606 0.000001143 0.000002806 -0.000095863 0.000011703 -0.000015773 0.000081615 -0.000050554 0.000088551 0.000098813 -0.000034629 -0.000087982 0.000066176 -0.000014946 0.000000178 -0.000019987 0.000020355 0.000033952 -0.000020176 0.000021628 -0.000035539 0.000073027 0.000103955 0.000054067 -0.000037044 0.000041047 -0.000006911 -0.000005272 -0.000033263 -0.000121561 -0.000005943 -0.000030513 0.000120983 -0.000087608 0.000038954 -0.000000397 -0.000068445 -0.000138205 -0.000002594 -0.000081321 0.000045543 -0.000000762 0.000189430 0.000098425 0.000000279 0.000182608 0.000039052 -0.000000011 -0.000518781 -0.000216676 0.000000507 0.000008710 -0.000007075 0.000025504 0.000008598 -0.000008161 -0.000025293 0.000032262 -0.000011007 0.000063878 -0.000057315 -0.000000137 0.000019319 -0.000001979 0.000066578 0.000052624 -0.000001632 0.000065169 -0.000049542 0.000031491 -0.000012145 -0.000063570 -0.000059704 -0.000000792 -0.000019115 0.000014067 -0.000064501 0.000000296 0.000048115 0.000008859 -0.000056618 0.000048665 0.000008897 0.000056408 -0.000008239 -0.000031173 -0.000000737 -0.000048022 -0.000007289 0.000000370 0.000008237 -0.000057266 -0.000000149 -0.000039242 0.000038745 0.000000120 254.17609999999985 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000233415 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21887.inp" -scrdir="/scratch/" chk=000233415-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 000233415 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000517 0.000079 0.039278 0.010580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.115658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.6420778752 230 540 230 71 71 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 35 35 35 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 0 254.17609999999985 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.376266 0.000000 7.013706 2.280692 0.000000 6.510761 1.290643 1.290375 0.000000 2.426217 7.156883 7.553258 6.674952 0.000000 3.303251 7.661795 8.200904 7.276763 1.423828 0.000000 3.300896 7.667164 8.205293 7.281558 1.423829 2.477087 0.000000 5.115122 9.008987 9.903174 8.845815 2.844468 2.474453 2.474459 0.000000 4.572518 8.572595 9.357104 8.343066 2.441134 1.415072 2.832416 1.416198 0.000000 4.570866 8.577221 9.360814 8.347099 2.441122 2.832404 1.415064 1.416204 2.430327 0.000000 1.266343 6.509610 6.497478 5.798628 1.513422 2.538182 2.538066 4.357542 3.828240 3.828154 0.000000 2.408687 5.024781 5.024430 4.289320 2.598635 3.461154 3.463813 5.268151 4.725450 4.727323 1.509584 0.000000 3.490043 7.604723 7.962395 7.143498 2.562280 1.520227 3.873177 3.862261 2.548043 4.352393 2.952018 3.632123 0.000000 3.485455 7.615730 7.971593 7.153437 2.562258 3.873162 1.520223 3.862280 4.352403 2.548060 2.951776 3.637258 5.123097 0.000000 6.609104 10.169468 11.238893 10.127800 4.362930 3.864571 3.864565 1.518644 2.553611 2.553603 5.876131 6.746477 5.099299 5.099307 0.000000 3.694465 4.181827 4.805007 3.781654 2.975070 3.624737 3.629203 5.098235 4.643953 4.647307 2.555377 1.420260 3.929117 3.937484 6.451414 0.000000 2.836034 4.804488 4.179950 3.780496 3.892572 4.730073 4.732339 6.651322 6.061914 6.063617 2.524719 1.421917 4.632030 4.636722 8.143733 2.457926 0.000000 4.863364 2.774105 3.651602 2.495970 4.383305 4.952993 4.957962 6.362597 5.916958 5.920965 3.846230 2.455360 5.080633 5.090482 7.631830 1.408487 2.839170 0.000000 4.240813 3.655334 2.775778 2.499107 5.053745 5.814823 5.818109 7.670419 7.090504 7.093102 3.823711 2.455242 5.643959 5.650838 9.115472 2.840752 1.405036 2.476236 0.000000 5.051371 2.384207 2.383343 1.489150 5.221351 5.878694 5.883109 7.520098 7.001913 7.005487 4.309508 2.800171 5.807309 5.816399 8.865600 2.422338 2.420952 1.411208 1.413820 0.000000 5.389458 9.143409 9.988316 8.967582 3.432779 2.168593 3.929591 2.175405 1.097226 3.426378 4.703971 5.536039 2.736191 5.449490 2.755840 5.400740 6.827238 6.589629 7.808044 7.679361 0.000000 5.386979 9.151099 9.994486 8.974237 3.432768 3.929580 2.168582 2.175406 3.426375 1.097226 4.703853 5.538878 5.449481 2.736219 2.755816 5.405853 6.829928 6.596007 7.812235 7.685142 4.335283 0.000000 4.550243 8.287164 8.773893 7.925091 3.475521 2.175288 4.651988 4.055390 2.640267 4.853955 4.043283 4.677023 1.102618 6.015566 5.040320 4.812550 5.668204 5.877255 6.599483 6.665462 2.362246 5.930742 0.000000 3.620596 6.628675 6.997843 6.179917 2.893907 2.188654 4.248924 4.532047 3.297201 4.887133 2.926770 3.122004 1.107031 5.353112 5.797395 3.274389 4.019444 4.244309 4.845145 4.914008 3.520684 5.967180 1.783343 0.000000 3.030007 8.103311 8.162559 7.484863 2.886075 2.178917 4.223294 4.502483 3.274351 4.854170 2.914782 3.792175 1.105570 5.319031 5.773014 4.442792 4.560246 5.601720 5.693889 6.115247 3.497091 5.927647 1.785679 1.778306 0.000000 3.024359 8.113720 8.171541 7.494383 2.885944 4.223220 2.178870 4.502559 4.854168 3.274452 2.914314 3.796991 5.318912 1.105559 5.773121 4.450197 4.564885 5.610696 5.700644 6.123885 5.927631 3.497287 6.265480 5.608181 5.283755 0.000000 4.545511 8.300758 8.785116 7.937142 3.475508 4.651985 2.175286 4.055428 4.853980 2.640300 4.043049 4.682390 6.015573 1.102619 5.040345 4.821754 5.673353 5.888720 6.607390 6.676117 5.930768 2.362294 6.826205 6.303159 6.265554 1.785712 0.000000 3.616155 6.641853 7.008843 6.191950 2.893909 4.248882 2.188645 4.531958 4.887082 3.297098 2.926638 3.128345 5.353141 1.107037 5.797268 3.284874 4.025241 4.256613 4.853632 4.925277 5.967138 3.520541 6.303135 5.354270 5.608418 1.778305 1.783345 0.000000 7.228542 9.916022 11.187662 10.014473 4.859755 4.359487 4.359219 2.177149 3.085442 3.085037 6.351158 7.012448 5.541220 5.540770 1.107407 6.493839 8.432964 7.538485 9.271326 8.853253 3.194796 3.194065 5.438311 6.082746 6.355244 6.354918 5.437749 6.082151 0.000000 7.008311 10.837933 11.865113 10.772640 4.882529 4.621853 4.115308 2.180317 3.425620 2.718966 6.367565 7.312268 5.948235 5.121384 1.103923 7.089668 8.684705 8.288519 9.695700 9.495205 3.748060 2.510463 5.977152 6.679970 6.516942 5.747350 4.850836 5.920684 1.780546 0.000000 7.009253 10.834778 11.862624 10.769965 4.882546 4.115207 4.621975 2.180325 2.718782 3.425789 6.367620 7.311243 5.121164 5.948455 1.103919 7.087762 8.683722 8.286044 9.694101 9.492950 2.510090 3.748330 4.850525 5.920499 5.747134 6.517361 5.977436 6.679953 1.780551 1.787075 0.000000 4.022626 4.846674 5.778927 4.667557 2.579515 3.066863 3.071690 4.191329 3.838678 3.842384 2.765228 2.178151 3.653140 3.661368 5.465410 1.094826 3.447038 2.174728 3.935509 3.420826 4.598513 4.603992 4.419892 3.172757 4.365699 4.372621 4.429067 3.182584 5.436639 6.133740 6.131694 0.000000 2.478933 5.787938 4.862006 4.678654 4.195784 5.051048 5.052068 7.036956 6.426069 6.426841 2.691692 2.165628 4.878132 4.880262 8.553620 3.437679 1.094613 3.933320 2.183595 3.427278 7.189027 7.190262 5.930612 4.419829 4.554760 4.556846 5.932955 4.422476 8.964648 9.038925 9.038509 4.333560 0.000000 5.843700 2.424562 3.969326 2.688364 5.037046 5.477887 5.483376 6.620369 6.251766 6.256399 4.746128 3.458605 5.664208 5.675005 7.748151 2.194087 3.931506 1.092847 3.453946 2.168756 6.853966 6.861453 6.333482 4.821196 6.327379 6.337130 6.346488 4.834386 7.497673 8.429462 8.426472 2.538452 5.025868 0.000000 4.923036 3.973371 2.427507 2.692113 6.037916 6.801619 6.804631 8.715994 8.112805 8.115241 4.714952 3.458975 6.532070 6.538444 10.175622 3.933109 2.191727 3.453420 1.092877 2.170926 8.814608 8.818592 7.476420 5.728024 6.470585 6.476941 7.483898 5.735752 10.354610 10.741147 10.739613 5.027931 2.554833 4.334634 0.000000 C16H15NO3 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 0 254.17609999999985 AuxInfo=1/0/N:15,13,14,16,17,18,19,9,10,8,6,7,12,20,5,11,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NC3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;;s6s8;s7s8;s1s5;s11;s6;s7;s8;s12;s12;s16;s17;s4s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6951814 0.1595873 0.1527675 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= 11325 NPrTT= 58435 LenC2= 9851 LenP2D= 31900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.405537475510 -897.458494614404 -0.052957138895 -895.102044957647 2.356449656757 -897.707976517070 -2.605931559423 -897.738677637921 -0.030701120850 -897.710573901127 0.028103736794 -897.871881921090 -0.161308019963 -897.869337136438 0.002544784652 -897.899289700518 -0.029952564080 -897.901528816616 -0.002239116098 -897.901634418123 -0.000105601507 -897.901652328189 -0.000017910067 -897.901725261220 -0.000072933030 -897.901702330787 0.000022930432 -897.901727807173 -0.000025476385 -897.901728816343 -0.000001009170 -897.901728986637 -0.000000170294 -897.901729103807 -0.000000117171 -897.901729133487 -0.000000029680 -897.901729134350 -0.000000000863 -897.901729134519 -0.000000000169 -897.901729134549 -0.000000000030 -897.901729135 22 8.935781875667e+02 -4.953595171765e+03 1.731473177189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.92D+02 1.46D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.95D+02 4.27D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.35D+00 9.91D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.26D-03 4.55D-03. 84 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.78D-07 3.88D-05. 17 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.28D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 7.00D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.300 -14.194 176.481 -0.149 0.097 143.579 468.617 -39.291 441.873 -0.414 0.922 258.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2783S 2017-12-19T17:08:32.000+01:00 -18.81167 -18.81155 -18.77828 -14.22192 -10.01192 -9.99270 -9.95459 -9.95239 -9.95139 -9.94937 -9.94562 -9.93012 -9.93011 -9.92506 -9.92109 -9.90834 -9.90833 -9.90084 -9.90079 -9.90009 -1.12090 -0.97148 -0.96576 -0.83186 -0.79758 -0.75974 -0.72608 -0.72061 -0.71946 -0.67350 -0.64406 -0.63847 -0.62392 -0.59113 -0.57464 -0.54384 -0.53142 -0.51947 -0.50065 -0.47950 -0.47462 -0.46145 -0.44835 -0.43499 -0.43197 -0.41634 -0.41610 -0.39455 -0.38971 -0.38277 -0.37819 -0.37617 -0.37453 -0.37083 -0.36974 -0.36402 -0.35817 -0.34345 -0.33976 -0.33094 -0.31297 -0.30474 -0.30470 -0.28074 -0.27149 -0.26825 -0.26724 -0.24913 -0.22999 -0.22435 -0.21602 -0.15562 -0.10833 -0.07847 -0.04919 -0.04225 -0.02753 0.04438 0.07265 0.07418 0.07977 0.08333 0.09285 0.09426 0.09904 0.11565 0.12819 0.12966 0.13172 0.13687 0.14277 0.15009 0.15093 0.15250 0.15315 0.15887 0.16514 0.16797 0.16986 0.17533 0.17935 0.19684 0.20708 0.21558 0.21565 0.22243 0.23913 0.23957 0.24501 0.25443 0.26202 0.26341 0.26864 0.26896 0.28187 0.28515 0.30029 0.30676 0.31309 0.32096 0.32629 0.33345 0.33456 0.33588 0.34311 0.35172 0.35718 0.35990 0.37177 0.37487 0.38783 0.39594 0.39708 0.40506 0.41169 0.41190 0.41410 0.43092 0.43511 0.44300 0.45631 0.45730 0.46122 0.46677 0.48657 0.50108 0.50335 0.51742 0.52228 0.53344 0.53575 0.55143 0.55587 0.57158 0.58244 0.59514 0.59675 0.63176 0.64197 0.64330 0.65820 0.67030 0.67741 0.69055 0.70451 0.72071 0.75170 0.76212 0.76967 0.78651 0.80997 0.81210 0.83680 0.84304 0.87879 0.88181 0.88924 0.92039 0.92445 0.93217 0.94244 0.95826 1.00866 1.00926 1.01570 1.04465 1.05658 1.06316 1.06649 1.09390 1.10264 1.10306 1.11517 1.12763 1.16087 1.17858 1.18035 1.19776 1.24566 1.27365 1.27651 1.30172 1.32256 1.35604 1.37394 1.41859 1.45557 1.53586 1.72913 1.73538 22.24926 22.39300 22.50807 22.53782 22.53811 22.57928 22.59476 22.61696 22.63325 22.64122 22.66064 22.68944 22.69873 22.70249 22.74045 22.81389 31.33029 41.43743 41.54315 41.54446 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.181213 -0.200342 -0.198327 0.027834 0.071050 0.342792 0.342794 0.482965 -0.618160 -0.618055 -0.040639 0.320722 -0.840248 -0.840115 -0.813851 -0.316815 -0.337895 -0.369773 -0.362621 0.378315 0.242113 0.242100 0.234759 0.234196 0.256043 0.256213 0.234726 0.233989 0.236067 0.227491 0.227481 0.275517 0.289294 0.290098 0.291494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.181213 -0.200342 -0.198327 0.027834 0.071050 0.342792 0.342794 0.482965 -0.376048 -0.375955 -0.040639 0.320722 -0.115250 -0.115187 -0.122811 -0.041299 -0.048601 -0.079675 -0.071126 0.378315 0.00000 1.75942087e+00 -4.48656889e-01 -2.52170905e-03 2.71299718e+02 -1.41940175e+01 1.76480823e+02 -1.49393124e-01 9.66459307e-02 1.43578995e+02 -30.5696 -12.9219 -4.0904 0.0003 0.0005 0.0006 5.9657 29.3998 37.3147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.3319 29.2474 37.2363 43.4522 57.9485 60.9013 65.0746 69.6546 106.2563 133.4459 170.0594 186.2386 222.5463 244.4824 245.0467 268.9296 275.1906 301.3045 341.6442 407.3589 441.0836 451.3493 481.1451 493.1788 511.4737 518.6249 524.1451 553.7186 565.9404 617.6178 623.8133 658.7780 697.5095 699.2447 752.4714 774.3882 787.7414 863.9755 865.4932 889.1214 896.6030 897.7532 937.0166 954.9577 1002.6498 1004.9065 1016.0039 1017.6305 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