Gaussian 09 GINC-KIMIK2021 CBGUSER 000221314 EM64L-G09RevD.01 30-Nov-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 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5558.inp" -scrdir="/scratch/" chk=000221314.chk nprocshared=4 mem=7GB #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 000221314 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 15 15 15 6 8 8 11 5 11 20 6 16 17 18 19 8 9 10 12 21 13 22 15 14 23 14 24 25 26 27 28 1.46 1.3765 1.2141 1.221 1.4769 1.3993 1.0245 1.5316 1.1207 1.1154 1.1043 1.1063 1.4806 1.4051 1.4032 1.396 1.0935 1.3967 1.0932 1.5024 1.3997 1.0894 1.3993 1.0894 1.0906 1.1021 1.0983 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 4 4 4 6 6 16 1 1 1 5 5 18 8 8 9 1 1 2 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 12 12 13 11 11 11 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 20 20 6 16 17 16 17 17 5 18 19 18 19 19 9 10 10 2 7 7 12 21 21 13 22 22 4 15 15 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 118.7273 120.387 115.6785 122.0118 111.8688 109.2176 109.053 110.0559 109.8479 106.6528 110.3756 108.981 100.5611 113.3 112.5075 110.3451 118.0698 121.5918 120.3384 121.5678 110.6552 127.7769 119.6632 119.5945 120.7423 119.6432 119.7027 120.6541 120.8621 124.1388 114.9622 120.0129 119.9268 120.0603 120.0517 119.9045 120.0438 120.2906 119.8433 119.8661 109.8666 112.1805 112.4016 107.119 107.2675 107.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 11 11 11 20 20 20 5 5 20 20 4 4 4 16 16 16 17 17 17 9 9 10 10 8 8 10 10 8 8 9 9 7 7 21 21 7 7 22 22 3 3 3 4 4 4 9 9 23 23 10 10 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 5 18 19 2 7 6 16 17 6 16 17 3 15 3 15 1 18 19 1 18 19 1 18 19 1 2 1 2 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 26 27 28 26 27 28 13 25 13 25 12 25 12 25 -77.534 47.4927 163.4773 2.2335 -177.7953 110.7371 -11.3525 -127.5495 -53.7968 -175.8863 67.9167 6.539 -175.58 170.0739 -12.0451 96.8372 -25.6918 -151.722 -141.5547 95.9162 -30.114 -24.4179 -146.9469 87.0229 178.864 -1.167 -1.1298 178.8392 179.981 -0.049 -0.0251 179.9449 -179.9609 0.053 0.0454 -179.9406 -0.0067 179.9858 -179.9764 0.016 -0.0338 179.9825 179.9521 -0.0316 -0.5501 118.4827 -119.9119 -178.3525 -59.3196 62.2858 0.0182 -179.9899 -179.9743 0.0177 0.0022 -179.9897 179.9859 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5997 LenP2D= 19888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.76D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00118 0.00631 0.00727 0.00907 0.01412 0.01726 0.01852 0.02040 0.02078 0.02090 0.02095 0.02105 0.02108 0.02114 0.02121 0.03690 0.03930 0.04302 0.05465 0.05608 0.05990 0.06599 0.07056 0.07721 0.09426 0.11961 0.13376 0.14620 0.15564 0.15994 0.16000 0.16000 0.16006 0.16022 0.16138 0.16485 0.17020 0.21857 0.21982 0.22009 0.22299 0.22698 0.23610 0.24210 0.24942 0.25035 0.25418 0.28133 0.28832 0.31713 0.31816 0.32090 0.33051 0.33257 0.33453 0.33655 0.33851 0.34118 0.34426 0.34481 0.34762 0.34884 0.34906 0.35356 0.36355 0.41444 0.41758 0.43998 0.44553 0.45135 0.45757 0.45841 0.45917 0.48029 0.67354 0.79679 0.97782 RFO step: Lambda=-1.36616381D-08. 1 2 0.00113777 0.00000063 0.00000047 0.00000007 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 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 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 2.83615 2.62867 2.38574 2.40435 2.77033 2.61520 1.94039 2.90494 2.09125 2.09615 2.08807 2.08036 2.81378 2.68331 2.68319 2.66344 2.06897 2.66532 2.06620 2.88430 2.67536 2.06948 2.67505 2.06961 2.07064 2.08526 2.08642 2.08513 2.06626 2.11948 2.03317 2.12880 1.97710 1.85344 1.94995 1.91496 1.90074 1.86372 1.99027 1.89950 1.77660 1.93596 1.93126 1.92407 2.05979 2.12879 2.09460 2.14675 1.96312 2.17331 2.09382 2.07170 2.11767 2.09028 2.08224 2.11067 2.13686 2.13322 2.01311 2.09438 2.09330 2.09550 2.09722 2.09188 2.09409 2.09608 2.09357 2.09354 1.90313 1.90316 1.97776 1.87037 1.90560 1.90082 -1.27371 0.89779 2.92933 0.08450 -3.06076 2.34838 0.24537 -1.78034 -0.73111 -2.83412 1.42336 0.01726 -3.12551 3.09332 -0.04945 1.58556 -0.56628 -2.70743 -2.62988 1.50146 -0.63969 -0.59570 -2.74755 1.39449 -3.12406 0.01380 0.01690 -3.12842 3.14071 -0.00160 -0.00027 3.14061 -3.14016 0.00121 0.00080 -3.14102 -0.00043 -3.14146 -3.14129 0.00087 -0.00063 3.14112 3.14119 -0.00025 -0.95939 1.07749 -3.08558 2.18338 -2.06292 0.05719 0.00060 -3.14108 -3.14155 -0.00005 -0.00007 -3.14157 3.14137 -0.00013 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00011 0.00013 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00014 -0.00015 0.00073 0.00077 0.00078 0.00029 0.00033 0.00034 -0.00027 -0.00034 0.00019 0.00012 -0.00018 -0.00021 -0.00017 -0.00018 -0.00022 -0.00017 -0.00023 -0.00026 -0.00022 -0.00034 -0.00035 -0.00040 -0.00041 -0.00004 -0.00001 0.00001 0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00131 0.00149 0.00141 0.00138 0.00156 0.00149 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00008 0.00006 -0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00005 0.00004 -0.00005 -0.00007 -0.00001 0.00003 0.00005 0.00004 0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00005 -0.00002 0.00007 0.00000 0.00004 0.00004 0.00004 -0.00022 -0.00024 0.00003 0.00006 0.00002 0.00022 0.00025 0.00021 0.00031 0.00035 0.00011 0.00015 0.00008 0.00004 0.00011 0.00012 0.00007 0.00015 0.00011 0.00007 0.00014 -0.00062 -0.00064 -0.00067 -0.00069 -0.00001 -0.00002 0.00003 0.00002 0.00006 0.00008 0.00002 0.00004 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00006 -0.00004 -0.00041 -0.00044 -0.00050 -0.00046 -0.00048 -0.00055 0.00004 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00013 0.00006 -0.00002 -0.00008 -0.00002 0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00003 0.00004 0.00007 -0.00001 -0.00011 0.00001 0.00000 0.00009 0.00004 0.00002 -0.00006 -0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00016 0.00011 0.00006 -0.00003 0.00004 0.00006 0.00005 -0.00036 -0.00039 0.00076 0.00083 0.00079 0.00051 0.00058 0.00054 0.00004 0.00001 0.00030 0.00028 -0.00010 -0.00018 -0.00006 -0.00007 -0.00014 -0.00002 -0.00012 -0.00020 -0.00008 -0.00097 -0.00099 -0.00107 -0.00110 -0.00006 -0.00003 0.00005 0.00007 0.00012 0.00013 0.00001 0.00002 -0.00007 -0.00006 -0.00009 -0.00009 -0.00005 -0.00004 -0.00006 -0.00005 0.00090 0.00105 0.00091 0.00093 0.00108 0.00094 0.00003 0.00002 0.00002 0.00001 0.00003 0.00004 0.00002 0.00003 2.83602 2.62872 2.38572 2.40427 2.77031 2.61525 1.94038 2.90500 2.09125 2.09615 2.08808 2.08037 2.81376 2.68332 2.68319 2.66344 2.06898 2.66532 2.06620 2.88438 2.67536 2.06948 2.67504 2.06960 2.07064 2.08525 2.08642 2.08513 2.06625 2.11946 2.03324 2.12877 1.97713 1.85351 1.94994 1.91485 1.90076 1.86372 1.99036 1.89954 1.77662 1.93590 1.93121 1.92403 2.05978 2.12880 2.09460 2.14675 1.96309 2.17334 2.09382 2.07170 2.11767 2.09027 2.08224 2.11068 2.13686 2.13334 2.01299 2.09438 2.09330 2.09551 2.09722 2.09188 2.09409 2.09608 2.09357 2.09354 1.90316 1.90318 1.97760 1.87047 1.90566 1.90079 -1.27367 0.89785 2.92938 0.08414 -3.06115 2.34913 0.24619 -1.77954 -0.73060 -2.83354 1.42391 0.01730 -3.12550 3.09363 -0.04917 1.58547 -0.56645 -2.70748 -2.62995 1.50132 -0.63971 -0.59582 -2.74774 1.39441 -3.12503 0.01280 0.01583 -3.12952 3.14066 -0.00163 -0.00022 3.14068 -3.14004 0.00134 0.00081 -3.14100 -0.00050 -3.14152 -3.14138 0.00078 -0.00067 3.14108 3.14113 -0.00030 -0.95849 1.07855 -3.08467 2.18431 -2.06184 0.05813 0.00063 -3.14106 -3.14153 -0.00004 -0.00005 -3.14154 3.14139 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004651 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.540259e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 15 15 15 6 8 8 11 5 11 20 6 16 17 18 19 8 9 10 12 21 13 22 15 14 23 14 24 25 26 27 28 1.5008 1.391 1.2625 1.2723 1.466 1.3839 1.0268 1.5372 1.1066 1.1092 1.105 1.1009 1.489 1.4199 1.4199 1.4094 1.0949 1.4104 1.0934 1.5263 1.4157 1.0951 1.4156 1.0952 1.0957 1.1035 1.1041 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 11 4 4 4 6 6 16 1 1 1 5 5 18 8 8 9 1 1 2 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 12 12 13 11 11 11 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 20 20 6 16 17 16 17 17 5 18 19 18 19 19 9 10 10 2 7 7 12 21 21 13 22 22 4 15 15 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 118.3881 121.4373 116.492 121.9713 113.2793 106.1944 111.7238 109.7193 108.9046 106.7831 114.0342 108.8332 101.7918 110.9224 110.6528 110.2408 118.0175 121.9708 120.0116 122.9997 112.4787 124.5212 119.967 118.6996 121.3334 119.7641 119.3034 120.9325 122.4331 122.2243 115.3426 119.9993 119.9374 120.0634 120.1616 119.8562 119.9823 120.0964 119.9527 119.9509 109.0412 109.0433 113.3175 107.1641 109.1827 108.9091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 11 11 11 20 20 20 5 5 20 20 4 4 4 16 16 16 17 17 17 9 9 10 10 8 8 10 10 8 8 9 9 7 7 21 21 7 7 22 22 3 3 3 4 4 4 9 9 23 23 10 10 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 5 18 19 2 7 6 16 17 6 16 17 3 15 3 15 1 18 19 1 18 19 1 18 19 1 2 1 2 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 26 27 28 26 27 28 13 25 13 25 12 25 12 -72.9782 51.4393 167.8384 4.8416 -175.3686 134.5521 14.0584 -102.0059 -41.8893 -162.383 81.5527 0.989 -179.0786 177.2343 -2.8333 90.8461 -32.4453 -155.1241 -150.6811 86.0274 -36.6514 -34.1313 -157.4227 79.8985 -178.9956 0.7904 0.9685 -179.2455 179.9495 -0.0916 -0.0154 179.9435 -179.9178 0.0695 0.0456 -179.9671 -0.0246 -179.9926 -179.9824 0.0497 -0.0359 179.973 179.977 -0.0141 -54.9691 61.7359 -176.7909 125.0984 -118.1966 3.2766 0.0345 -179.9708 -179.9976 -0.0029 -0.0041 -179.9988 179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262455 0.000000 5.073244 5.035739 0.000000 3.302569 2.885232 2.280710 0.000000 2.456529 3.143315 2.785030 1.476929 0.000000 1.460020 2.725349 3.812850 2.492430 1.531584 0.000000 2.350537 2.422570 6.946973 4.802798 4.423519 3.723803 0.000000 1.376523 1.214110 5.524509 3.420499 3.133479 2.440986 1.480648 0.000000 3.645907 2.899225 7.793170 5.554999 5.479037 4.904216 1.405109 2.474787 0.000000 2.703005 3.660834 7.654094 5.656634 4.942930 4.157329 1.403217 2.517571 2.436218 0.000000 4.569479 4.081413 1.220955 1.399314 2.496040 3.504814 6.159913 4.741787 6.859754 7.028233 0.000000 4.771847 4.292957 9.135556 6.893404 6.727687 6.130015 2.421711 3.761290 1.396002 2.804767 8.219411 0.000000 4.099713 4.838432 9.018066 6.975617 6.300674 5.553163 2.420468 3.789669 2.803773 1.396744 8.360442 2.427562 0.000000 4.951046 5.090023 9.681080 7.509459 7.076700 6.399360 2.791532 4.271715 2.421313 2.422086 8.885209 1.399707 1.399312 0.000000 5.589492 4.508233 2.409766 2.447422 3.830116 4.691043 6.802479 5.436014 7.237320 7.860980 1.502433 8.600016 9.129638 9.455566 0.000000 3.334026 4.227723 2.329506 2.127694 1.120748 2.186125 5.456605 4.195788 6.569354 5.836063 2.567740 7.793449 7.188785 8.060880 4.058085 0.000000 2.491722 3.338278 3.590360 2.121518 1.115356 2.179394 4.138240 3.105858 5.194782 4.522863 3.258267 6.332513 5.796276 6.586898 4.487549 1.793471 0.000000 2.097636 2.571075 3.798891 2.597089 2.214353 1.104340 4.021202 2.645494 5.029815 4.666382 3.389790 6.321801 6.038169 6.747138 4.362226 2.809387 3.069521 0.000000 1.986886 3.742819 4.281450 3.415670 2.206122 1.106326 4.312418 3.249616 5.609330 4.421111 4.254445 6.722651 5.772594 6.790316 5.555169 2.400908 2.735025 1.814683 0.000000 3.170670 2.096734 3.200751 1.024452 2.131217 2.743944 4.206908 2.873862 4.768246 5.243615 2.127766 6.125436 6.501333 6.874456 2.633160 3.027298 2.540271 2.700926 3.811031 0.000000 4.010678 2.596910 7.534355 5.295291 5.510221 5.052899 2.165101 2.665686 1.093493 3.423016 6.499519 2.169145 3.897203 3.417604 6.663806 6.627251 5.342382 5.007221 5.903413 4.389712 0.000000 2.342451 3.952342 7.280048 5.485545 4.525806 3.681731 2.164330 2.738350 3.423804 1.093209 6.814003 3.897933 2.168646 3.417300 7.819410 5.274679 4.121506 4.341662 3.706912 5.266480 4.319943 0.000000 5.747977 4.965426 9.870221 7.605018 7.591507 7.052060 3.410346 4.630786 2.157109 3.894180 8.883303 1.089419 3.414145 2.161864 9.110112 8.682291 7.211383 7.162936 7.708692 6.760289 2.498479 4.987351 0.000000 4.737747 5.788315 9.676395 7.737060 6.909973 6.144849 3.408767 4.671731 3.893122 2.157486 9.114136 3.414038 1.089356 2.161282 9.983802 7.699892 6.359974 6.714207 6.191524 7.357564 4.986559 2.497229 4.312661 0.000000 6.013638 6.162091 10.757199 8.581640 8.138342 7.467669 3.882097 5.362232 3.408250 3.409128 9.959864 2.160497 2.160385 1.090565 10.511575 9.108400 7.607860 7.824639 7.815927 7.939790 4.318164 4.317714 2.488108 2.487786 0.000000 6.543993 5.571921 2.562316 3.376546 4.634464 5.518545 7.873981 6.482957 8.330519 8.904193 2.144148 9.697143 10.192907 10.547128 1.102110 4.641742 5.339197 5.157492 6.277297 3.703160 7.747599 8.809254 10.202004 11.027217 11.606626 0.000000 5.886461 4.633378 3.131711 2.759552 4.187680 5.191920 6.825123 5.578641 7.127122 7.921941 2.170132 8.434767 9.114272 9.340399 1.098293 4.530246 4.601413 4.998607 6.125914 2.746668 6.506455 7.973805 8.871966 9.994820 10.361583 1.770169 0.000000 5.508943 4.148133 3.140934 2.783642 4.164875 4.696797 6.549985 5.198199 6.875925 7.701255 2.172454 8.247680 8.945394 9.184555 1.097784 4.555015 4.899414 4.146292 5.613942 2.666584 6.215225 7.746012 8.701561 9.850329 10.236483 1.771452 1.773793 0.000000 1.7707306 0.2375207 0.2159144 -9.98812 -9.96340 -9.93626 -9.93360 -9.92425 -9.92299 -9.92236 -9.92078 -9.92057 -9.88910 -1.04025 -0.95869 -0.95744 -0.82866 -0.80458 -0.72622 -0.69922 -0.69464 -0.66340 -0.61082 -0.57674 -0.56191 -0.52396 -0.51285 -0.49565 -0.45979 -0.45051 -0.43777 -0.42200 -0.41645 -0.40851 -0.40682 -0.39641 -0.39344 -0.38482 -0.36995 -0.35400 -0.34190 -0.34077 -0.33079 -0.32801 -0.31996 -0.31004 -0.30544 -0.27127 -0.24898 -0.24802 -0.24643 -0.20337 -0.19518 -0.09266 -0.05202 -0.00356 -0.00063 0.05045 0.08264 0.09358 0.09476 0.10126 0.11036 0.11783 0.12133 0.12383 0.12839 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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 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 -18.80905 -18.77303 -18.72060 -14.00401 -10.03932 -9.98812 -9.96340 -9.93626 -9.93360 -9.92425 -9.92299 -9.92236 -9.92078 -9.92057 -9.88910 -1.04025 -0.95869 -0.95744 -0.82866 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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 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 N 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332754 0.000000 5.322169 5.153019 0.000000 3.344863 2.833853 2.328661 0.000000 2.548501 3.168106 2.836477 1.465995 0.000000 1.500827 2.806176 4.126277 2.508686 1.537230 0.000000 2.394967 2.437533 7.107201 4.843365 4.554564 3.795697 0.000000 1.391030 1.262481 5.690192 3.426672 3.199563 2.484472 1.488986 0.000000 3.697281 2.879415 7.864752 5.548123 5.572912 4.972288 1.419946 2.493924 0.000000 2.773902 3.711859 7.912011 5.779732 5.165965 4.268979 1.419885 2.544018 2.459510 0.000000 4.694160 4.081766 1.272326 1.383904 2.486088 3.679877 6.204483 4.793858 6.823708 7.161021 0.000000 4.844797 4.288077 9.224782 6.921728 6.868559 6.223801 2.449913 3.794774 1.409434 2.834165 8.200464 0.000000 4.184249 4.884305 9.265149 7.108209 6.543465 5.679073 2.448208 3.827110 2.830291 1.410427 8.482577 2.453178 0.000000 5.039792 5.116325 9.854762 7.602589 7.285152 6.520323 2.826555 4.314928 2.446664 2.449379 8.942274 1.415738 1.415573 0.000000 5.698540 4.474419 2.453458 2.460288 3.842893 4.858710 6.797646 5.464507 7.133741 7.938781 1.526304 8.498174 9.182791 9.431659 0.000000 3.437155 4.214857 2.344139 2.068509 1.106643 2.176172 5.599391 4.250803 6.662622 6.105421 2.514212 7.949455 7.489880 8.310760 4.020904 0.000000 2.624538 3.449434 3.401610 2.140869 1.109236 2.167578 4.396935 3.265601 5.427445 4.872111 3.116678 6.622727 6.176725 6.944173 4.418399 1.778752 0.000000 2.131690 2.705015 4.226896 2.615139 2.190239 1.104960 4.079753 2.709338 5.099958 4.730387 3.660060 6.401583 6.112063 6.831574 4.629714 2.704716 3.068592 0.000000 2.034626 3.839161 4.610947 3.415578 2.183752 1.100879 4.412046 3.306924 5.711843 4.563811 4.429982 6.857185 5.937507 6.953562 5.731612 2.389451 2.646502 1.809574 0.000000 3.163681 1.982454 3.254603 1.026810 2.132235 2.704669 4.210579 2.840991 4.736272 5.316860 2.115268 6.127761 6.585562 6.930462 2.631046 2.969920 2.660543 2.642574 3.763512 0.000000 4.035584 2.535732 7.516183 5.212750 5.524030 5.083260 2.169810 2.668753 1.094854 3.442286 6.381482 2.188632 3.924903 3.448041 6.478459 6.618795 5.488362 5.064304 5.966575 4.291040 0.000000 2.412753 4.021279 7.614117 5.649696 4.788162 3.805667 2.175142 2.760846 3.445173 1.093386 7.013298 3.927458 2.184080 3.446101 7.969379 5.603873 4.487910 4.398982 3.861308 5.367282 4.335095 0.000000 5.821050 4.948911 9.906140 7.605799 7.708566 7.140323 3.442668 4.666974 2.174021 3.929282 8.818029 1.095120 3.445459 2.181049 8.950820 8.805622 7.480644 7.245328 7.839796 6.742918 2.525337 5.022576 0.000000 4.829031 5.847893 9.973848 7.905926 7.190761 6.285028 3.441104 4.714401 3.925474 2.174098 9.280223 3.444996 1.095188 2.180085 10.079676 8.060811 6.771487 6.788603 6.372821 7.470005 5.020086 2.517698 4.349554 0.000000 6.108877 6.190348 10.930674 8.683882 8.360746 7.596489 3.922289 5.410603 3.438688 3.440896 10.016890 2.180367 2.180199 1.095734 10.479891 9.380008 7.982193 7.912491 7.990277 8.004819 4.355850 4.352014 2.511431 2.509927 0.000000 6.367335 5.187853 2.745110 3.208802 4.495902 5.380611 7.576381 6.197151 7.927035 8.716228 2.155509 9.309032 9.988168 10.254041 1.103474 4.501036 5.221961 4.983982 6.177516 3.424883 7.247816 8.709458 9.753821 10.880998 11.311697 0.000000 6.428632 5.211042 2.786229 3.167338 4.470746 5.662920 7.425658 6.170456 7.695790 8.555788 2.155991 9.010908 9.753865 9.958573 1.104086 4.605027 4.840428 5.574782 6.513720 3.381372 7.024751 8.610401 9.414520 10.647694 10.979208 1.776441 0.000000 5.432765 3.824107 3.367596 2.567227 4.032527 4.823843 6.189461 4.947883 6.355873 7.433906 2.209151 7.699826 8.609044 8.727155 1.103404 4.471472 4.579964 4.509628 5.813758 2.285592 5.605552 7.599983 8.073731 9.565274 9.753911 1.798695 1.796135 0.000000 1.6502838 0.2326801 0.2100086 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5964 LenP2D= 19728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.05D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.209758155947 -706.208733108203 0.001025047744 -706.124443872838 0.084289235365 -706.256687562926 -0.132243690088 -706.476535330186 -0.219847767260 -706.510642704986 -0.034107374800 -706.516033346515 -0.005390641529 -706.517698126287 -0.001664779772 -706.517763161276 -0.000065034990 -706.517779463347 -0.000016302071 -706.517783745462 -0.000004282115 -706.517763486287 0.000020259175 -706.517763033841 0.000000452446 -706.517763715502 -0.000000681661 -706.517763738017 -0.000000022516 -706.517763759899 -0.000000021881 -706.517763760904 -0.000000001005 -706.517763760994 -0.000000000090 -706.517763761001 -0.000000000008 -706.517763761018 -0.000000000017 -706.517763761 20 7.038324807646e+02 -3.523284497390e+03 1.176386420096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90244438e+00 -1.24324740e-01 -1.07941343e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015771213 0.004480891 0.014080398 0.031562605 -0.014904097 -0.060333264 0.050581419 0.022122542 0.043391072 0.003010634 0.002378114 0.004898381 0.010743821 -0.006692874 -0.000222128 0.001030986 0.007460700 0.011065153 0.007225702 -0.000100405 -0.005958938 -0.030284254 0.009905969 0.046190082 0.003774818 -0.002311716 -0.009163468 0.003793531 0.004590838 0.011439035 -0.050029910 -0.019943125 -0.026366710 -0.004443471 -0.003854681 -0.008920497 -0.003461891 0.002041622 0.008884095 -0.011975646 -0.002452487 0.000793068 0.009815448 -0.002928145 -0.014174645 -0.004655114 -0.002791002 -0.011217528 0.000315353 0.006095206 -0.000328542 0.004635204 -0.001431160 0.000316121 0.005923921 -0.000786119 -0.002636545 0.001719254 0.000620196 -0.001724765 0.001621875 0.000244563 -0.000392875 0.000347414 -0.000096956 -0.000805908 -0.002105635 -0.001437354 -0.003004905 -0.001894367 0.000668699 0.003401804 -0.003529741 -0.000706448 0.000271973 -0.000338080 0.000982766 0.002388045 -0.003250469 -0.003921125 0.000485044 -0.004362194 0.002765589 -0.002353553 0.060333264 0.014952317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.531523643142 -706.531538459188 -0.000014816046 -706.531537876826 0.000000582362 -706.531538550739 -0.000000673913 -706.531538556750 -0.000000006011 -706.531538558823 -0.000000002073 -706.531538558868 -0.000000000044 -706.531538558884 -0.000000000016 -706.531538558873 0.000000000011 -706.531538559 9 7.031327947771e+02 -3.498094117027e+03 1.164180890844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.820899 -18.776453 -18.716002 -14.011331 -10.046869 -9.988796 -9.972945 -9.941198 -9.939497 -9.930824 -9.929029 -9.928286 -9.926981 -9.926841 -9.891786 -1.022190 -0.944308 -0.929245 -0.832660 -0.799625 -0.724523 -0.700123 -0.695219 -0.659697 -0.612812 -0.577816 -0.563162 -0.528587 -0.517906 -0.492427 -0.461782 -0.452493 -0.438221 -0.417744 -0.412517 -0.409309 -0.406947 -0.394055 -0.391231 -0.384893 -0.366785 -0.360785 -0.343980 -0.337776 -0.332970 -0.324114 -0.322930 -0.311284 -0.297039 -0.274174 -0.249382 -0.248773 -0.247144 -0.205856 -0.188420 -0.101750 -0.057015 -0.012027 -0.007219 0.031733 0.083871 0.087902 0.091404 0.091992 0.109598 0.114993 0.116721 0.123484 0.128749 0.138672 0.145343 0.150271 0.163183 0.169288 0.181395 0.188160 0.192809 0.196282 0.202204 0.208070 0.232175 0.236913 0.250079 0.251555 0.254855 0.263191 0.264673 0.274184 0.278605 0.287682 0.294456 0.311221 0.316173 0.326705 0.332098 0.340207 0.343785 0.353774 0.364540 0.368533 0.373770 0.381571 0.384646 0.387714 0.399658 0.410689 0.418209 0.420421 0.450012 0.463134 0.468799 0.481742 0.496580 0.508447 0.517204 0.571300 0.577644 0.595086 0.599603 0.607462 0.620581 0.641749 0.654811 0.671656 0.696225 0.701996 0.742889 0.760029 0.805607 0.825272 0.844017 0.864742 0.871339 0.888120 0.894262 0.905845 0.924053 0.932871 0.958408 0.982163 1.008963 1.018038 1.029300 1.054188 1.070303 1.084570 1.111518 1.118322 1.149359 1.160463 1.183395 1.224162 1.237447 1.259120 1.276375 1.317317 1.418206 1.469831 1.656672 1.669058 1.756931 22.252594 22.405443 22.462524 22.480067 22.534921 22.569920 22.596566 22.617134 22.645345 22.660543 22.752748 31.487669 41.502588 41.543138 41.558334 29.115457 29.116988 29.118180 22.045492 15.956449 15.959401 15.958965 15.953721 15.958060 15.956227 15.954563 15.954651 15.955823 15.955890 15.955438 2.479574 2.807092 2.435055 2.103690 1.516429 1.648392 1.631822 1.630945 1.537766 1.685445 1.563405 1.500717 1.558717 1.543902 1.320941 1.343212 1.557343 1.630951 1.418993 1.481887 1.711830 1.463116 1.207161 1.231637 1.445879 1.182309 1.374439 1.309473 1.174436 1.462776 2.134391 1.512868 1.952248 1.523180 2.295788 1.387924 2.347885 1.193211 1.995806 2.348457 1.815699 1.393700 1.879423 2.095225 2.207709 1.220254 1.545026 1.640321 1.338510 1.407471 1.286265 1.151184 1.293734 1.272515 1.729225 1.330417 1.518687 1.169575 1.270648 1.043032 1.400671 1.546235 1.479292 1.223273 1.695290 1.395114 1.980364 1.202021 1.538912 1.314484 1.307188 1.433920 1.694008 1.448597 1.383427 2.048695 1.529073 1.337304 1.658517 1.695743 1.617030 1.633604 1.638146 2.060097 1.750726 1.529587 1.865718 1.615100 2.059538 2.023879 2.210899 2.130603 2.774015 2.247783 1.814580 1.867790 1.781289 2.135334 2.773824 3.001983 2.074879 2.057861 2.306474 2.242423 3.296400 2.133644 1.862925 2.369714 2.386377 2.663151 2.437175 2.660937 2.538026 2.640285 2.765694 2.879580 2.967947 2.847136 2.877022 2.902461 2.919462 2.849486 2.940152 2.852902 2.927563 2.913413 2.839282 3.087685 2.817973 2.583362 2.680595 2.638094 2.638652 2.714288 2.624211 2.824402 2.877978 2.821612 2.739313 2.747878 3.060811 3.457598 2.931449 5.078636 5.099228 5.363742 57.410043 57.407046 57.407897 57.407247 57.405785 57.401535 57.382256 57.385861 57.390933 57.396401 57.380714 80.074226 105.848634 105.840539 105.846859 7.031327947771D+02 PT3792.200S 2017-11-30T11:23:25.000+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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.270235 -0.256719 -0.253440 -0.375570 -0.391700 -0.290843 0.218046 0.212010 -0.354596 -0.333343 0.240851 -0.219579 -0.219659 -0.222483 -0.792981 0.267862 0.238086 0.239462 0.224167 0.350140 0.267237 0.275932 0.238874 0.237703 0.237741 0.254815 0.240685 0.237539 0.00000 -9.98880 -9.97295 -9.94120 -9.93950 -9.93082 -9.92903 -9.92829 -9.92698 -9.92684 -9.89179 -1.02219 -0.94431 -0.92925 -0.83266 -0.79962 -0.72452 -0.70012 -0.69522 -0.65970 -0.61281 -0.57782 -0.56316 -0.52859 -0.51791 -0.49243 -0.46178 -0.45249 -0.43822 -0.41774 -0.41252 -0.40931 -0.40695 -0.39406 -0.39123 -0.38489 -0.36678 -0.36078 -0.34398 -0.33778 -0.33297 -0.32411 -0.32293 -0.31128 -0.29704 -0.27417 -0.24938 -0.24877 -0.24714 -0.20586 -0.18842 -0.10175 -0.05701 -0.01203 -0.00722 0.03173 0.08387 0.08790 0.09140 0.09199 0.10960 0.11499 0.11672 0.12348 0.12875 0.13867 0.14534 0.15027 0.16318 0.16929 0.18140 0.18816 0.19281 0.19628 0.20220 0.20807 0.23218 0.23691 0.25008 0.25156 0.25486 0.26319 0.26467 0.27418 0.27861 0.28768 0.29446 0.31122 0.31617 0.32671 0.33210 0.34021 0.34379 0.35377 0.36454 0.36853 0.37377 0.38157 0.38465 0.38771 0.39966 0.41069 0.41821 0.42042 0.45001 0.46313 0.46880 0.48174 0.49658 0.50845 0.51720 0.57130 0.57764 0.59509 0.59960 0.60746 0.62058 0.64175 0.65481 0.67166 0.69623 0.70200 0.74289 0.76003 0.80561 0.82527 0.84402 0.86474 0.87134 0.88812 0.89426 0.90585 0.92405 0.93287 0.95841 0.98216 1.00896 1.01804 1.02930 1.05419 1.07030 1.08457 1.11152 1.11832 1.14936 1.16046 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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 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 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 N 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 1.13239 0.85928 0.94986 0.89532 1.05951 1.21365 1.14499 0.27278 0.42432 0.32066 1.13248 0.85922 0.96741 0.86857 1.21851 1.06492 1.10570 0.37317 0.40379 0.30459 1.13252 0.85923 0.97089 0.85873 1.15072 1.05460 1.17398 0.34424 0.40026 0.34901 1.15918 0.83116 0.82803 0.70009 0.98755 1.15270 0.97027 0.12303 0.46875 0.16801 1.17427 0.81431 0.73176 0.62118 0.94211 0.89856 0.81381 0.14514 0.13437 0.07792 1.17446 0.81412 0.75071 0.62331 0.67751 0.90345 0.99049 0.03962 0.12118 0.20712 1.17434 0.81392 0.75369 0.46797 0.87517 0.81825 0.91999 -0.06428 0.18348 -0.15958 1.17462 0.81384 0.80735 0.23570 0.91699 0.73726 0.79239 0.04194 0.15349 0.09216 1.17441 0.81402 0.75629 0.55960 0.92472 0.75572 0.92105 0.07246 0.19917 0.16133 1.17441 0.81400 0.75588 0.56461 0.92021 0.76342 0.91822 0.04403 0.21823 0.15823 1.17460 0.81425 0.79622 0.22219 0.83550 0.73392 0.89674 0.04430 0.16740 0.06094 1.17441 0.81416 0.75649 0.52109 0.91233 0.77852 0.91543 0.00882 0.23067 0.10393 1.17441 0.81415 0.75630 0.51980 0.91413 0.77482 0.91690 0.02244 0.20747 0.11402 1.17445 0.81415 0.76062 0.52685 0.93735 0.75853 0.89491 0.15194 0.20531 -0.00538 1.17420 0.81434 0.72715 0.70686 0.93607 0.93159 0.86748 0.22648 0.23425 0.15046 0.50205 0.23130 0.50905 0.25416 0.50878 0.25539 0.51371 0.25940 0.47771 0.16008 0.51049 0.21989 0.51176 0.21743 0.51490 0.24872 0.51497 0.25037 0.51501 0.24937 0.50463 0.24676 0.50435 0.24663 0.51043 0.27045 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.272762 -0.298385 -0.294171 -0.388772 -0.353438 -0.301980 0.217042 0.234262 -0.338773 -0.331242 0.253939 -0.215862 -0.214450 -0.218740 -0.768874 0.266648 0.236791 0.235831 0.226890 0.362208 0.269617 0.270803 0.236379 0.234658 0.235628 0.248612 0.249019 0.219120 0.00000 -2.16740677e+00 2.41670185e-01 -5.45199627e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5090 0.6143 -0.1386 5.5449 -101.6201 -87.5236 -80.8680 6.7166 -7.7608 5.5223 -11.6162 2.4803 9.1359 6.7166 -7.7608 5.5223 -290.4161 66.0497 -28.0355 3.4071 21.5749 -53.6815 -10.5166 20.0966 -14.4879 4.0343 -6255.7109 -330.6993 -704.1841 248.6571 -144.9120 27.0279 -110.8991 159.3589 -94.6106 -999.7688 -943.9213 -170.7580 45.9360 61.1569 21.1148 0 -706.5315386 3.109E-9 1.314E-5 -8.6363687,1.8440492,6.7923195,4.9936507,-5.7700002,4.1056854 C01 [X(C11H13N1O3)] -2.1674068 0.2416702 -0.05452 @ 0.000031463 0.000030444 0.000023843 -0.000000837 -0.000003733 0.000003156 -0.000029372 -0.000005466 -0.000022893 -0.000021832 -0.000002384 0.000008966 0.000022753 -0.000020202 -0.000017970 -0.000050020 -0.000008946 0.000001302 0.000006746 0.000005073 0.000005583 -0.000017767 -0.000009872 -0.000022056 -0.000005173 0.000005944 -0.000004073 0.000000519 -0.000008445 0.000003521 0.000035503 -0.000001663 0.000039602 0.000001495 0.000003424 0.000002508 0.000003169 -0.000000186 -0.000001691 0.000002115 0.000001484 0.000002018 0.000011438 0.000005589 -0.000038070 -0.000001107 0.000007874 0.000002688 0.000000250 -0.000001891 -0.000003954 0.000006698 -0.000000827 0.000001280 0.000003773 -0.000002266 0.000002863 0.000010521 -0.000001409 -0.000003160 0.000000224 0.000001701 0.000001298 0.000001398 0.000001197 0.000000894 -0.000000843 0.000005486 0.000000336 0.000001601 -0.000001148 0.000001872 0.000000252 0.000002900 0.000001487 -0.000000805 -0.000000419 0.000000699 -0.000006761 -0.000001543 -0.000000201 -0.000005400 -0.000000716 0.000010152 194.12259999999992 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000221314 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6795.inp" -scrdir="/scratch/" chk=000221314-Freq.chk nprocshared=4 mem=7GB #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 000221314 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000143 0.000032 0.014589 0.003193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.2489157087 176 412 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332753 0.000000 5.322169 5.153019 0.000000 3.344863 2.833853 2.328661 0.000000 2.548500 3.168106 2.836477 1.465996 0.000000 1.500828 2.806176 4.126276 2.508686 1.537229 0.000000 2.394967 2.437532 7.107200 4.843365 4.554563 3.795696 0.000000 1.391030 1.262481 5.690192 3.426672 3.199563 2.484472 1.488985 0.000000 3.697280 2.879415 7.864752 5.548123 5.572912 4.972288 1.419947 2.493924 0.000000 2.773902 3.711859 7.912011 5.779732 5.165964 4.268979 1.419885 2.544017 2.459509 0.000000 4.694160 4.081766 1.272326 1.383904 2.486088 3.679876 6.204483 4.793858 6.823709 7.161021 0.000000 4.844797 4.288077 9.224782 6.921729 6.868559 6.223801 2.449914 3.794774 1.409434 2.834165 8.200465 0.000000 4.184249 4.884305 9.265149 7.108209 6.543465 5.679073 2.448209 3.827110 2.830291 1.410427 8.482577 2.453178 0.000000 5.039792 5.116326 9.854763 7.602590 7.285152 6.520324 2.826556 4.314928 2.446664 2.449380 8.942274 1.415738 1.415574 0.000000 5.698540 4.474419 2.453458 2.460287 3.842893 4.858709 6.797645 5.464507 7.133741 7.938781 1.526304 8.498174 9.182791 9.431659 0.000000 3.437156 4.214857 2.344139 2.068510 1.106644 2.176172 5.599391 4.250804 6.662622 6.105421 2.514213 7.949456 7.489880 8.310761 4.020904 0.000000 2.624538 3.449434 3.401609 2.140869 1.109235 2.167578 4.396935 3.265602 5.427446 4.872111 3.116678 6.622727 6.176726 6.944173 4.418398 1.778752 0.000000 2.131690 2.705014 4.226896 2.615139 2.190239 1.104961 4.079752 2.709337 5.099958 4.730387 3.660060 6.401583 6.112063 6.831574 4.629713 2.704717 3.068592 0.000000 2.034626 3.839160 4.610947 3.415578 2.183753 1.100879 4.412045 3.306924 5.711843 4.563810 4.429982 6.857185 5.937507 6.953562 5.731612 2.389451 2.646502 1.809574 0.000000 3.163681 1.982455 3.254603 1.026810 2.132235 2.704668 4.210579 2.840992 4.736273 5.316860 2.115268 6.127762 6.585562 6.930463 2.631046 2.969920 2.660542 2.642573 3.763511 0.000000 4.035584 2.535732 7.516182 5.212750 5.524029 5.083259 2.169810 2.668753 1.094854 3.442286 6.381482 2.188633 3.924903 3.448041 6.478459 6.618795 5.488362 5.064303 5.966574 4.291041 0.000000 2.412753 4.021278 7.614117 5.649696 4.788161 3.805667 2.175141 2.760846 3.445173 1.093386 7.013298 3.927457 2.184080 3.446102 7.969378 5.603873 4.487911 4.398981 3.861307 5.367282 4.335095 0.000000 5.821050 4.948911 9.906141 7.605800 7.708566 7.140323 3.442668 4.666974 2.174021 3.929282 8.818029 1.095120 3.445459 2.181049 8.950820 8.805623 7.480645 7.245328 7.839796 6.742919 2.525338 5.022576 0.000000 4.829031 5.847893 9.973848 7.905926 7.190761 6.285028 3.441105 4.714401 3.925473 2.174098 9.280223 3.444995 1.095187 2.180085 10.079675 8.060811 6.771487 6.788603 6.372820 7.470005 5.020086 2.517698 4.349554 0.000000 6.108876 6.190348 10.930673 8.683881 8.360745 7.596489 3.922289 5.410602 3.438688 3.440896 10.016890 2.180366 2.180199 1.095733 10.479891 9.380008 7.982193 7.912490 7.990276 8.004819 4.355850 4.352014 2.511430 2.509927 0.000000 6.367334 5.187853 2.745110 3.208801 4.495903 5.380611 7.576381 6.197151 7.927035 8.716227 2.155509 9.309032 9.988168 10.254041 1.103474 4.501036 5.221961 4.983982 6.177515 3.424883 7.247815 8.709457 9.753821 10.880998 11.311696 0.000000 6.428632 5.211043 2.786230 3.167338 4.470747 5.662920 7.425658 6.170456 7.695791 8.555788 2.155991 9.010909 9.753866 9.958573 1.104087 4.605027 4.840428 5.574782 6.513721 3.381372 7.024751 8.610402 9.414521 10.647695 10.979208 1.776441 0.000000 5.432765 3.824107 3.367596 2.567227 4.032528 4.823842 6.189460 4.947883 6.355873 7.433905 2.209151 7.699826 8.609044 8.727155 1.103404 4.471472 4.579964 4.509627 5.813758 2.285592 5.605551 7.599983 8.073731 9.565274 9.753910 1.798695 1.796135 0.000000 C11H13NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,7,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:28OO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s2s7;s7;s7;s3s4;s9;s10;s12s13;s11;s5;s5;s6;s6;s4;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6502840 0.2326801 0.2100086 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= 6786 NPrTT= 34807 LenC2= 5964 LenP2D= 19728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.05D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.223268836086 -706.204902435668 0.018366400418 -706.102009077652 0.102893358016 -706.243149695668 -0.141140618015 -706.487079893401 -0.243930197733 -706.522088818375 -0.035008924974 -706.528728971523 -0.006640153149 -706.531363260137 -0.002634288613 -706.531477514136 -0.000114253999 -706.531492694131 -0.000015179996 -706.531497032567 -0.000004338435 -706.531545986836 -0.000048954269 -706.531545435480 0.000000551355 -706.531546277171 -0.000000841691 -706.531546293494 -0.000000016323 -706.531546322164 -0.000000028670 -706.531546323372 -0.000000001209 -706.531546323573 -0.000000000200 -706.531546323597 -0.000000000025 -706.531546323597 0.000000000000 -706.531546324 20 7.031327358694e+02 -3.498094085761e+03 1.164180887859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094580. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.64D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.17D+02 2.23D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 4.87D-01 9.20D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 1.48D-04 1.04D-03. 58 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 2.71D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.76D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 5.91D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.661 -2.988 136.897 11.180 5.261 72.433 336.999 -6.042 277.715 26.014 20.427 113.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.900S 2017-11-30T11:31:37.000+01:00 -18.82090 -18.77644 -18.71601 -14.01133 -10.04686 -9.98880 -9.97295 -9.94120 -9.93950 -9.93083 -9.92903 -9.92829 -9.92698 -9.92684 -9.89179 -1.02219 -0.94431 -0.92925 -0.83266 -0.79963 -0.72452 -0.70012 -0.69522 -0.65970 -0.61281 -0.57781 -0.56316 -0.52859 -0.51791 -0.49243 -0.46178 -0.45249 -0.43822 -0.41774 -0.41252 -0.40931 -0.40695 -0.39405 -0.39123 -0.38489 -0.36678 -0.36079 -0.34398 -0.33778 -0.33297 -0.32412 -0.32293 -0.31128 -0.29704 -0.27417 -0.24938 -0.24877 -0.24714 -0.20585 -0.18843 -0.10175 -0.05702 -0.01202 -0.00722 0.03173 0.08387 0.08791 0.09142 0.09199 0.10959 0.11499 0.11672 0.12348 0.12875 0.13867 0.14535 0.15028 0.16319 0.16929 0.18140 0.18815 0.19280 0.19627 0.20221 0.20806 0.23215 0.23691 0.25010 0.25155 0.25486 0.26318 0.26470 0.27420 0.27860 0.28767 0.29446 0.31121 0.31616 0.32673 0.33209 0.34019 0.34376 0.35379 0.36453 0.36853 0.37374 0.38159 0.38464 0.38771 0.39965 0.41070 0.41822 0.42042 0.45001 0.46316 0.46881 0.48174 0.49658 0.50846 0.51720 0.57130 0.57764 0.59510 0.59962 0.60748 0.62059 0.64176 0.65483 0.67165 0.69624 0.70200 0.74289 0.76004 0.80563 0.82528 0.84403 0.86475 0.87134 0.88812 0.89426 0.90584 0.92404 0.93286 0.95841 0.98215 1.00895 1.01803 1.02934 1.05417 1.07030 1.08455 1.11149 1.11831 1.14936 1.16046 1.18339 1.22415 1.23743 1.25913 1.27637 1.31730 1.41821 1.46986 1.65668 1.66906 1.75693 22.25259 22.40544 22.46252 22.48006 22.53492 22.56992 22.59656 22.61714 22.64534 22.66054 22.75275 31.48767 41.50259 41.54314 41.55833 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.272743 -0.298415 -0.294150 -0.388821 -0.353360 -0.302187 0.216975 0.234362 -0.338851 -0.331151 0.253965 -0.215850 -0.214436 -0.218725 -0.768855 0.266629 0.236783 0.235889 0.226936 0.362191 0.269640 0.270796 0.236376 0.234658 0.235610 0.248598 0.249017 0.219118 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 N C C C C C C C C C C C -0.272743 -0.298415 -0.294150 -0.026630 0.150052 0.160638 0.216975 0.234362 -0.069211 -0.060355 0.253965 0.020526 0.020222 0.016885 -0.052122 0.00000 -2.16255420e+00 1.00181358e-01 2.67738632e-01 2.02661241e+02 -2.98760875e+00 1.36896729e+02 1.11796848e+01 5.26140661e+00 7.24325569e+01 -3.3718 -0.0009 -0.0007 0.0003 6.9484 7.8487 21.1675 45.4602 55.1235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8650 45.3615 55.1072 72.3232 87.5053 101.9114 118.5547 165.0073 168.3338 222.6910 276.3008 298.3304 363.4599 403.1620 425.3800 439.3983 458.3554 480.2220 589.6532 596.0920 614.0173 657.0122 681.8350 701.3708 749.8657 757.7930 796.9868 815.8506 865.5002 871.9821 931.4132 957.0401 990.5748 994.8277 997.3371 1010.5448 1014.4763 1025.5105 1043.0277 1059.8430 1076.9087 1091.5448 1134.9655 1175.3166 1183.3726 1214.0477 1242.6485 1263.8540 1288.4525 1315.6989 1349.0911 1361.9176 1387.3213 1391.1967 1438.5982 1446.1657 1452.9528 1466.1469 1467.1569 1478.1031 1491.2113 1581.5208 1608.8486 1612.4132 1614.5178 2976.0952 2997.0052 3028.3878 3043.0479 3095.7748 3103.3712 3117.1727 3132.8616 3145.3159 3157.6347 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