Gaussian 09 GINC-KIMIK2072 CBGUSER 000224830 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3689.inp" -scrdir="/scratch/" chk=000224830.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 000224830 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 16 7 10 13 16 10 14 25 6 7 17 18 8 10 19 20 9 21 11 12 13 22 15 23 14 15 24 26 27 28 1.4877 1.4189 1.4004 1.4751 1.2335 1.4084 0.9895 1.5287 1.5486 1.1036 1.1064 1.3917 1.4916 1.1042 1.1009 1.4711 1.1027 1.4273 1.43 1.4094 1.096 1.4037 1.0906 1.4263 1.416 1.0991 1.1008 1.1052 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 14 6 6 6 7 7 17 5 5 8 1 1 1 5 5 19 6 6 9 8 8 11 1 1 3 9 9 13 9 9 15 2 2 11 4 4 13 12 12 14 2 2 2 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 16 16 16 10 16 25 7 17 18 17 18 18 8 10 10 5 19 20 19 20 20 9 21 21 11 12 12 3 6 6 13 22 22 15 23 23 11 14 14 13 15 15 14 24 24 26 27 28 27 28 28 110.3372 121.0391 110.0467 104.1202 112.2961 110.6255 111.4983 110.695 107.6377 121.0233 107.6163 131.3547 105.9762 107.4357 106.8979 112.5766 113.8707 109.6579 136.5477 112.3156 111.1358 115.5315 126.8433 117.625 118.5449 109.0684 132.3833 123.195 120.4215 116.3834 119.5781 119.8635 120.5558 114.7513 127.1503 118.0607 119.1801 121.3861 119.4267 122.1026 119.2228 118.6694 111.4691 110.9713 104.1208 109.3612 110.7489 110.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 16 16 13 13 13 25 25 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 8 8 6 6 21 21 8 8 12 12 8 8 11 11 9 9 22 22 9 9 23 23 2 2 11 11 4 4 13 13 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 13 13 16 16 16 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 5 19 20 3 6 11 14 26 27 28 13 15 8 10 8 10 8 10 1 19 20 1 19 20 1 19 20 9 21 9 21 1 3 1 3 11 12 11 12 13 22 13 22 15 23 15 23 2 14 2 14 14 24 14 24 4 15 4 15 12 24 12 24 14.3161 -106.2472 136.1123 175.1418 -5.4499 159.7112 -22.5823 67.8423 -54.3156 -172.7193 -179.1563 -0.1304 -166.735 14.0417 -45.966 134.8106 74.3153 -104.9081 -16.9755 100.191 -134.1898 -138.2773 -21.1109 104.5083 101.9269 -140.9067 -15.2874 -179.1465 1.2229 -0.1327 -179.7633 -5.8462 173.4502 175.0405 -5.6632 -177.7698 2.0551 1.8638 -178.3113 -179.7959 0.3087 0.3622 -179.5331 179.6286 0.2195 -0.5497 -179.9588 178.4499 0.5214 -1.6508 -179.5793 -0.1501 -179.3089 179.2548 0.096 0.1942 -178.8511 177.8339 -1.2115 -177.9669 1.1964 1.0567 -179.78 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 7260 NPrTT= 37500 LenC2= 6347 LenP2D= 21135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00323 0.00817 0.00910 0.01142 0.01189 0.01553 0.01576 0.01683 0.01736 0.01812 0.01827 0.01865 0.01882 0.01936 0.01954 0.02090 0.02197 0.03519 0.04292 0.05192 0.05394 0.05973 0.07951 0.08906 0.09863 0.10627 0.11134 0.11792 0.15766 0.15941 0.15999 0.16000 0.16005 0.16034 0.16064 0.16123 0.22291 0.22340 0.23221 0.23566 0.24184 0.24580 0.24818 0.24982 0.25010 0.25154 0.26785 0.28975 0.30914 0.32273 0.32816 0.32997 0.33141 0.33220 0.33291 0.33391 0.33577 0.33580 0.33784 0.34124 0.34227 0.34683 0.35414 0.36710 0.39229 0.40324 0.41055 0.42162 0.42704 0.44161 0.44205 0.44659 0.47987 0.49527 0.52211 0.71015 0.90776 RFO step: Lambda=-7.01891384D-08. 1 2 3 0.00092030 0.00000107 0.00000000 0.00000109 0.00000054 0.00000054 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 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 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 2.81845 2.69200 2.65290 2.79489 2.36319 2.65487 1.87041 2.88643 2.92167 2.08462 2.09236 2.60358 2.81668 2.08785 2.07961 2.77107 2.08359 2.69951 2.69847 2.65797 2.07125 2.65424 2.06491 2.69639 2.67548 2.07636 2.08163 2.09248 2.07953 1.91459 2.06032 1.92734 1.80183 1.97330 1.92515 1.95610 1.92526 1.88210 2.13646 1.87497 2.27174 1.83742 1.87738 1.86797 1.96075 1.99472 1.91779 2.35188 1.97556 1.95570 2.02972 2.19662 2.05684 2.08459 1.89565 2.30282 2.14093 2.10427 2.03798 2.09250 2.08896 2.10166 2.03859 2.17466 2.06708 2.06441 2.13153 2.08706 2.12169 2.08274 2.07862 1.94039 1.92564 1.82669 1.92021 1.93227 1.91683 0.34549 -1.74868 2.47441 3.03244 -0.12417 2.34548 -0.87886 1.10644 -1.02895 -3.08997 -3.08876 0.03227 -2.79683 0.35041 -0.67943 2.46782 1.42942 -1.70652 -0.41632 1.62181 -2.46093 -2.54531 -0.50719 1.69326 1.64054 -2.60452 -0.40407 -3.12976 0.02279 0.00478 -3.12586 -0.15238 2.97163 2.99546 -0.16372 -3.07156 0.06912 0.05917 -3.08334 -3.13526 0.00159 0.00717 -3.13916 3.13212 0.00224 -0.01040 -3.14028 3.07402 0.00988 -0.06301 -3.12715 -0.00352 -3.12746 3.12628 0.00234 0.04029 -3.08128 3.09789 -0.02368 -3.09981 0.02417 0.02097 -3.13824 -0.00001 -0.00011 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00011 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00005 -0.00002 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00004 -0.00008 -0.00008 -0.00004 0.00006 0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00010 0.00021 -0.00003 -0.00007 0.00010 -0.00007 0.00008 -0.00009 0.00003 0.00004 -0.00010 0.00006 -0.00009 0.00005 0.00004 -0.00009 0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00016 0.00020 -0.00003 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00007 -0.00003 -0.00012 0.00006 0.00001 0.00054 0.00067 0.00059 -0.00022 -0.00027 0.00154 0.00160 0.00161 0.00170 0.00167 -0.00026 -0.00027 0.00051 0.00044 0.00062 0.00054 0.00068 0.00060 -0.00059 -0.00063 -0.00061 -0.00071 -0.00075 -0.00073 -0.00074 -0.00078 -0.00076 -0.00005 -0.00005 0.00005 0.00005 -0.00012 -0.00017 -0.00020 -0.00026 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00006 0.00007 0.00013 -0.00001 0.00005 -0.00009 -0.00003 0.00011 0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00020 -0.00018 -0.00013 -0.00012 0.00012 0.00009 0.00011 0.00008 -0.00003 -0.00019 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00007 -0.00002 0.00002 0.00008 -0.00013 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00007 -0.00004 -0.00002 -0.00002 0.00012 0.00002 -0.00011 0.00002 0.00009 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00005 -0.00007 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00008 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00009 0.00001 -0.00005 0.00003 -0.00006 -0.00009 -0.00007 -0.00024 0.00005 -0.00013 0.00001 -0.00033 -0.00029 -0.00035 0.00039 0.00024 -0.00045 -0.00002 -0.00054 -0.00011 -0.00055 -0.00012 0.00007 0.00004 0.00008 0.00017 0.00014 0.00018 0.00006 0.00004 0.00008 0.00058 0.00020 0.00004 -0.00034 -0.00003 0.00032 0.00044 0.00080 -0.00050 -0.00017 -0.00012 0.00020 0.00000 0.00007 -0.00030 -0.00023 0.00002 -0.00001 0.00035 0.00032 0.00020 0.00006 0.00013 0.00000 -0.00018 -0.00013 -0.00015 -0.00010 -0.00018 -0.00003 -0.00002 0.00012 0.00009 0.00004 -0.00007 -0.00011 0.00001 -0.00027 -0.00008 -0.00003 0.00001 0.00003 0.00001 0.00007 0.00002 -0.00003 0.00003 0.00015 -0.00021 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00008 0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00021 -0.00002 -0.00013 0.00006 -0.00008 0.00006 0.00003 0.00006 -0.00007 -0.00008 0.00015 -0.00009 0.00001 0.00002 -0.00005 0.00007 0.00003 0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00012 -0.00004 0.00003 0.00002 -0.00005 -0.00005 -0.00009 0.00013 -0.00012 0.00019 -0.00006 0.00004 -0.00007 0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00003 0.00006 -0.00011 0.00000 0.00003 0.00048 0.00057 0.00052 -0.00047 -0.00021 0.00140 0.00162 0.00129 0.00141 0.00132 0.00014 -0.00003 0.00006 0.00041 0.00008 0.00043 0.00013 0.00048 -0.00052 -0.00059 -0.00053 -0.00054 -0.00061 -0.00055 -0.00068 -0.00074 -0.00068 0.00053 0.00015 0.00009 -0.00029 -0.00015 0.00015 0.00024 0.00054 -0.00045 -0.00020 -0.00007 0.00017 0.00000 0.00013 -0.00023 -0.00010 0.00001 0.00004 0.00026 0.00029 0.00031 0.00010 0.00018 -0.00003 -0.00017 -0.00010 -0.00021 -0.00013 -0.00037 -0.00021 -0.00016 0.00000 0.00020 0.00013 0.00004 -0.00004 2.81845 2.69172 2.65283 2.79487 2.36320 2.65491 1.87042 2.88650 2.92169 2.08459 2.09239 2.60373 2.81647 2.08788 2.07958 2.77106 2.08360 2.69948 2.69855 2.65802 2.07125 2.65419 2.06491 2.69638 2.67550 2.07636 2.08162 2.09247 2.07954 1.91451 2.06053 1.92733 1.80170 1.97336 1.92506 1.95616 1.92529 1.88215 2.13639 1.87488 2.27189 1.83732 1.87739 1.86800 1.96070 1.99479 1.91782 2.35195 1.97548 1.95572 2.02971 2.19662 2.05686 2.08452 1.89577 2.30278 2.14095 2.10429 2.03793 2.09246 2.08887 2.10179 2.03847 2.17484 2.06702 2.06445 2.13145 2.08710 2.12172 2.08277 2.07856 1.94038 1.92567 1.82675 1.92010 1.93228 1.91687 0.34597 -1.74810 2.47494 3.03197 -0.12438 2.34689 -0.87724 1.10772 -1.02755 -3.08865 -3.08862 0.03225 -2.79677 0.35083 -0.67935 2.46825 1.42955 -1.70603 -0.41684 1.62122 -2.46146 -2.54586 -0.50779 1.69271 1.63986 -2.60526 -0.40476 -3.12922 0.02295 0.00487 -3.12615 -0.15253 2.97178 2.99570 -0.16318 -3.07201 0.06891 0.05909 -3.08317 -3.13526 0.00172 0.00694 -3.13926 3.13213 0.00228 -0.01014 -3.13999 3.07433 0.00997 -0.06283 -3.12718 -0.00369 -3.12755 3.12608 0.00221 0.03992 -3.08149 3.09773 -0.02368 -3.09961 0.02430 0.02100 -3.13828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.006159 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.785366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 16 7 10 13 16 10 14 25 6 7 17 18 8 10 19 20 9 21 11 12 13 22 15 23 14 15 24 26 27 28 1.4915 1.4245 1.4039 1.479 1.2505 1.4049 0.9898 1.5274 1.5461 1.1031 1.1072 1.3778 1.4905 1.1048 1.1005 1.4664 1.1026 1.4285 1.428 1.4065 1.0961 1.4046 1.0927 1.4269 1.4158 1.0988 1.1015 1.1073 1.1004 -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 = 0.0001|-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 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 7 13 14 6 6 6 7 7 17 5 5 8 1 1 1 5 5 19 6 6 9 8 8 11 1 1 3 9 9 13 9 9 15 2 2 11 4 4 13 12 12 14 2 2 2 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 16 16 16 10 16 25 7 17 18 17 18 18 8 10 10 5 19 20 19 20 20 9 21 21 11 12 12 3 6 6 13 22 22 15 23 23 11 14 14 13 15 15 14 24 24 26 27 28 27 28 28 109.6979 118.0477 110.4287 103.2374 113.0617 110.303 112.0764 110.3092 107.8363 122.4101 107.4278 130.1612 105.2763 107.5661 107.0269 112.3426 114.2891 109.8814 134.7528 113.1914 112.0534 116.2943 125.8572 117.8484 119.4384 108.6126 131.9419 122.6661 120.5656 116.7678 119.8917 119.6886 120.4163 116.8025 124.5987 118.4349 118.2822 122.1274 119.58 121.5641 119.3321 119.0963 111.1762 110.3311 104.6618 110.0199 110.7112 109.8264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 10 7 7 16 16 13 13 13 25 25 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 8 8 6 6 21 21 8 8 12 12 8 8 11 11 9 9 22 22 9 9 23 23 2 2 11 11 4 4 13 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 13 13 16 16 16 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 5 19 20 3 6 11 14 26 27 28 13 15 8 10 8 10 8 10 1 19 20 1 19 20 1 19 20 9 21 9 21 1 3 1 3 11 12 11 12 13 22 13 22 15 23 15 23 2 14 2 14 14 24 14 24 4 15 4 15 12 24 12 19.7953 -100.1917 141.7735 173.746 -7.1145 134.3863 -50.355 63.3941 -58.9546 -177.0423 -176.9729 1.849 -160.2467 20.0773 -38.9286 141.3954 81.8999 -97.7762 -23.8533 92.9229 -141.0008 -145.8358 -29.0596 97.0168 93.9958 -149.228 -23.1517 -179.3218 1.306 0.2737 -179.0985 -8.7309 170.2616 171.627 -9.3805 -175.9874 3.96 3.39 -176.6626 -179.6373 0.0914 0.4109 -179.8605 179.4574 0.1283 -0.5959 -179.925 176.1282 0.5658 -3.6101 -179.1725 -0.2015 -179.1901 179.1227 0.1341 2.3086 -176.5443 177.4959 -1.357 -177.6059 1.3851 1.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.448716 0.000000 2.281944 7.214833 0.000000 8.698970 2.960801 6.838044 0.000000 2.424774 7.209841 3.653873 8.261572 0.000000 2.370862 6.186998 2.495346 6.876604 1.528692 0.000000 1.487693 8.529828 3.536851 9.262689 1.548581 2.426940 0.000000 3.734295 4.804899 3.246788 5.734472 2.542989 1.391726 3.748137 0.000000 4.774818 3.713856 3.572518 4.270400 3.992114 2.659642 5.074571 1.471119 0.000000 1.418886 7.156068 1.233464 7.284592 2.437614 1.491607 2.386149 2.627731 3.446903 0.000000 6.086909 2.366453 4.999615 3.717626 4.924600 3.824557 6.190264 2.451771 1.427254 4.817085 0.000000 4.950216 4.257073 3.151660 3.755072 4.848502 3.344374 5.627679 2.594617 1.430015 3.533965 2.444329 0.000000 7.267241 1.400393 5.879585 2.444669 6.300253 5.109599 7.507894 3.782820 2.495187 5.923931 1.409369 2.863295 0.000000 7.361080 2.531348 5.612718 1.408362 6.853937 5.476747 7.870430 4.327519 2.862444 5.953255 2.431399 2.467405 1.426261 0.000000 6.319635 3.785042 4.380513 2.462863 6.218272 4.731552 7.029021 3.844613 2.448894 4.906046 2.785069 1.403725 2.454323 1.415986 0.000000 9.723987 1.475104 8.337400 2.802649 8.605013 7.525646 9.876286 6.163529 4.970288 8.398276 3.720013 5.253228 2.503459 3.061192 4.460009 0.000000 3.297482 7.105068 4.483618 8.454978 1.103575 2.198834 2.206483 2.805793 4.241775 3.296063 4.943472 5.276400 6.339549 7.056067 6.582642 8.479654 0.000000 3.040811 7.392592 4.220490 8.568777 1.106365 2.180020 2.198427 2.962052 4.370145 3.076824 5.189980 5.283509 6.561873 7.179315 6.614438 8.838726 1.783764 0.000000 2.101627 8.907042 4.067907 9.675052 2.220412 3.045194 1.104174 4.258412 5.545981 3.001311 6.610517 6.100637 7.913892 8.292826 7.472763 10.200754 2.406314 3.055266 0.000000 2.092213 9.373362 4.265153 10.146777 2.233814 3.300728 1.100911 4.602846 5.952913 3.192724 7.046323 6.506247 8.378452 8.756393 7.908769 10.757246 2.887678 2.400648 1.802517 0.000000 4.409080 4.648874 4.291705 6.136391 2.614527 2.078020 4.060877 1.102662 2.133045 3.520760 2.497662 3.486056 3.906519 4.766553 4.576397 6.067967 2.530403 2.859712 4.515350 4.833173 0.000000 6.371973 2.499814 5.643482 4.576579 4.814606 4.013001 6.217216 2.644099 2.196039 5.239581 1.096044 3.448359 2.135536 3.407488 3.880679 3.929377 4.645275 4.993039 6.605279 7.024068 2.205385 0.000000 4.254479 5.347237 2.210358 4.632627 4.662737 3.141814 5.164082 2.864560 2.188029 2.870187 3.439188 1.090597 3.953859 3.452718 2.171726 6.325967 5.248736 5.152270 5.652913 6.010782 3.916972 4.362865 0.000000 6.743469 4.689266 4.610581 2.687403 6.980219 5.458823 7.627890 4.749880 3.443056 5.364473 3.884096 2.164448 3.443805 2.169390 1.099078 5.145653 7.426833 7.398732 8.065732 8.488171 5.573102 4.979593 2.494819 0.000000 8.812413 3.935786 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13246 0.85921 0.95960 0.88778 1.05949 1.24152 1.09674 0.25003 0.43972 0.29837 1.13231 0.85941 0.94207 0.90146 0.99108 1.21628 1.22535 0.17374 0.42549 0.41742 1.13249 0.85919 0.97351 0.85735 1.23220 1.08996 1.06888 0.39598 0.35892 0.26314 1.13230 0.85945 0.94617 0.90388 1.08127 1.25408 1.12127 0.34904 0.46933 0.32984 1.17423 0.81421 0.72329 0.66377 0.85637 0.91132 0.92065 0.09930 0.18778 0.20193 1.17436 0.81400 0.74426 0.45921 0.90763 0.83206 0.84361 -0.06675 0.13273 0.02448 1.17442 0.81419 0.74756 0.62126 0.92516 0.90646 0.75124 0.12363 0.15575 0.08386 1.17444 0.81386 0.75404 0.60206 0.91470 0.79993 0.86766 -0.03120 0.21473 0.21255 1.17435 0.81393 0.75374 0.42127 0.89329 0.83276 0.87912 -0.11891 0.02375 -0.19773 1.17460 0.81383 0.80136 0.24798 0.78765 0.80573 0.86627 0.09678 0.15420 0.10794 1.17435 0.81395 0.74908 0.58254 0.90391 0.82708 0.88996 0.16159 0.23700 0.21219 1.17438 0.81396 0.75263 0.58707 0.93115 0.80966 0.87166 0.12440 0.19988 0.14183 1.17439 0.81395 0.76631 0.33619 0.88299 0.81940 0.84779 -0.02715 0.12897 0.04272 1.17442 0.81395 0.76910 0.33750 0.77291 0.87615 0.88778 -0.00173 0.14032 0.05292 1.17433 0.81409 0.74488 0.54437 0.91508 0.83558 0.88473 0.05971 0.21388 0.17808 1.17437 0.81430 0.75128 0.68055 0.67606 0.96622 0.98450 0.05997 0.19770 0.19438 0.51141 0.24664 0.51063 0.24161 0.51520 0.25834 0.51568 0.25477 0.51677 0.27493 0.51143 0.23856 0.50594 0.18203 0.51219 0.26987 0.48111 0.15332 0.51141 0.23971 0.51269 0.26757 0.51401 0.25855 2.2518 -1.3110 -2.6649 3.7271 -73.9840 -99.6347 -89.8669 12.4081 21.6869 -1.7625 13.8445 -11.8062 -2.0384 12.4081 21.6869 -1.7625 93.0174 -6.9792 -26.4888 32.0504 -30.8212 -60.9088 57.2189 -3.5179 -19.5288 32.6662 -4947.7641 -585.9308 -699.7671 621.8855 268.6184 563.3921 -206.1252 108.1507 -179.7570 -1066.5137 -973.0282 -223.9351 -94.2908 43.4566 223.6981 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417456 0.000000 2.311778 7.095408 0.000000 8.569970 2.891226 6.644551 0.000000 2.414520 7.291943 3.662080 8.239408 0.000000 2.367778 6.203062 2.505432 6.823096 1.527435 0.000000 1.491459 8.528387 3.557996 9.154855 1.546079 2.409344 0.000000 3.711352 4.844067 3.221339 5.722340 2.546981 1.377755 3.711727 0.000000 4.708206 3.731294 3.476333 4.261635 3.982225 2.625513 5.006276 1.466387 0.000000 1.424543 7.103352 1.250546 7.155098 2.432790 1.490524 2.384542 2.601680 3.372884 0.000000 6.039331 2.393721 4.902020 3.707838 4.953720 3.810186 6.148946 2.459034 1.428520 4.756662 0.000000 4.821525 4.255586 2.979765 3.753974 4.791790 3.278565 5.507250 2.577310 1.427969 3.403465 2.446541 0.000000 7.184560 1.403857 5.732404 2.430908 6.314518 5.077590 7.441274 3.780699 2.487567 5.829645 1.406538 2.855834 0.000000 7.239447 2.506312 5.426540 1.404899 6.835479 5.426183 7.768416 4.319642 2.857490 5.828080 2.434246 2.461532 1.426867 0.000000 6.176700 3.772970 4.179365 2.468564 6.172473 4.670569 6.904732 3.835525 2.451732 4.765958 2.795657 1.404563 2.456604 1.415801 0.000000 9.490055 1.478994 8.081358 2.932261 8.482479 7.360092 9.635200 6.032337 4.861124 8.174588 3.611724 5.185564 2.472005 3.097121 4.456265 0.000000 3.329958 7.188021 4.537690 8.456064 1.103133 2.206816 2.211173 2.797408 4.237350 3.331247 4.962938 5.253385 6.357031 7.059799 6.573149 8.322747 0.000000 2.958789 7.582376 4.152191 8.604233 1.107228 2.175468 2.191950 3.018897 4.412291 3.010102 5.310930 5.240923 6.664595 7.218579 6.593640 8.876986 1.786363 0.000000 2.107078 8.772722 4.043067 9.433682 2.215795 2.961939 1.104845 4.126573 5.364724 2.953222 6.442048 5.875093 7.713336 8.061190 7.232246 9.765054 2.435295 3.077389 0.000000 2.096839 9.453882 4.319333 10.112386 2.236326 3.324230 1.100481 4.622390 5.949727 3.222585 7.078920 6.444345 8.389294 8.726303 7.846606 10.614516 2.850608 2.418257 1.805189 0.000000 4.407148 4.728692 4.276772 6.148764 2.645196 2.076143 4.049612 1.102591 2.140126 3.510609 2.527382 3.482290 3.933506 4.785396 4.588304 5.958348 2.516221 2.987730 4.412439 4.875977 0.000000 6.362936 2.548975 5.581319 4.565366 4.880666 4.022788 6.215144 2.661447 2.198737 5.212187 1.096057 3.450519 2.137366 3.412010 3.891330 3.795111 4.682817 5.179291 6.477766 7.096997 2.248485 0.000000 4.091808 5.347892 2.007380 4.638163 4.566290 3.056630 5.011448 2.838231 2.186030 2.711435 3.441725 1.092702 3.948521 3.449695 2.172749 6.257409 5.202606 5.033579 5.416418 5.904261 3.897961 4.364594 0.000000 6.571177 4.671368 4.384872 2.707119 6.912025 5.386600 7.478508 4.736011 3.444979 5.205295 3.894378 2.166122 3.448269 2.173638 1.098761 5.174888 7.406700 7.335520 7.806852 8.393613 5.578957 4.989961 2.496075 0.000000 8.684298 3.869381 6.609808 0.989780 8.618401 7.144470 9.413979 6.170958 4.710381 7.277939 4.412151 3.915519 3.264125 1.980939 2.518208 3.876618 8.932835 8.991941 9.707185 10.359318 6.730833 5.358623 4.626192 2.329548 0.000000 9.850592 2.139597 8.231564 2.264861 9.063783 7.828539 10.148001 6.546342 5.236786 8.485536 4.145770 5.272745 2.808325 2.915753 4.288493 1.101550 9.012869 9.453388 10.311462 11.134094 6.625311 4.551370 6.302676 4.806092 3.112745 0.000000 9.277534 2.133429 7.960997 3.381389 8.316568 7.221551 9.383183 5.947162 4.850230 8.017210 3.696216 5.196805 2.766936 3.374529 4.572558 1.107290 8.084511 8.834397 9.390868 10.404259 5.883244 3.857320 6.223916 5.293570 4.246971 1.809599 0.000000 10.328502 2.054823 9.024828 3.873936 9.137074 8.118222 10.370431 6.758931 5.694371 9.039782 4.346633 6.153836 3.338855 4.103925 5.481482 1.100441 8.898711 9.470967 10.506709 11.319735 6.537237 4.300998 7.239443 6.217648 4.810547 1.811569 1.806552 0.000000 1.4287458 0.2246929 0.1971248 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= 177 177 177 177 177 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 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= 7260 NPrTT= 37500 LenC2= 6387 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.121568021450 -764.200693115749 -0.079125094299 -764.248196677921 -0.047503562172 -763.869441813864 0.378754864057 -764.349428591593 -0.479986777730 -764.377012262571 -0.027583670978 -764.380909417532 -0.003897154961 -764.381235370784 -0.000325953253 -764.381252643831 -0.000017273047 -764.381257727099 -0.000005083268 -764.381349711982 -0.000091984883 -764.381349591196 0.000000120786 -764.381349893742 -0.000000302546 -764.381349957429 -0.000000063687 -764.381349972042 -0.000000014614 -764.381349972719 -0.000000000677 -764.381349972744 -0.000000000024 -764.381349972778 -0.000000000035 -764.381349973 18 7.608113293097e+02 -3.820499591548e+03 1.278347961787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85937116e-01 -5.15785478e-01 -1.04846130e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003996927 -0.001142899 -0.003087164 -0.000261726 -0.000760456 0.001010825 0.017121858 0.006912554 0.018016481 -0.000195954 0.000149240 0.000330949 0.000207739 -0.000395923 -0.000718264 0.009738144 -0.004277959 -0.003426309 -0.000690008 0.000355301 0.000044093 -0.009058590 0.004677648 0.003610972 -0.001629347 0.000547081 0.000349649 -0.005365652 -0.006997939 -0.013639248 -0.000324417 0.000264366 -0.000103831 -0.002570716 -0.001004404 -0.002121414 0.000373077 0.000216424 -0.000905032 0.000273792 -0.000273520 0.000172616 -0.001018052 0.000787450 0.000892473 0.000241415 0.000330476 -0.000517935 -0.000227874 -0.000435350 -0.000129023 -0.000034575 -0.000038945 0.000224412 0.000128467 0.000053829 -0.000103192 -0.000171281 -0.000057205 -0.000502827 -0.000480032 -0.000061361 -0.000185088 0.000021851 0.000056187 0.000045842 -0.002034375 0.001092632 0.000889648 -0.000093328 -0.000011499 -0.000060301 0.000108782 0.000020398 0.000069736 -0.000037703 -0.000056212 -0.000157083 -0.000007837 -0.000023375 0.000047987 -0.000016732 0.000073460 -0.000048973 0.018016481 0.003823010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.383400933904 -764.383649791346 -0.000248857441 -764.383646601424 0.000003189921 -764.383651637411 -0.000005035987 -764.383723818096 -0.000072180685 -764.383722033539 0.000001784557 -764.383724198022 -0.000002164483 -764.383724184533 0.000000013489 -764.383724227957 -0.000000043425 -764.383724230002 -0.000000002044 -764.383724230038 -0.000000000036 -764.383724230072 -0.000000000034 -764.383724230 12 7.608079748937e+02 -3.830042398031e+03 1.283130383191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811630 -18.797001 -18.783951 -18.753605 -10.023100 -9.982553 -9.968884 -9.963286 -9.938605 -9.932725 -9.931932 -9.925620 -9.923879 -9.918022 -9.913702 -9.904734 -0.996778 -0.990577 -0.955369 -0.930923 -0.788796 -0.753295 -0.706622 -0.691175 -0.670829 -0.628330 -0.618032 -0.575814 -0.563020 -0.541778 -0.505642 -0.485762 -0.464948 -0.452602 -0.447288 -0.428166 -0.415381 -0.405349 -0.397846 -0.389500 -0.379712 -0.369157 -0.366453 -0.362879 -0.360934 -0.356822 -0.341070 -0.324335 -0.321527 -0.314301 -0.297668 -0.292358 -0.254886 -0.249302 -0.244763 -0.220104 -0.212040 -0.191109 -0.098880 -0.041776 -0.022611 0.013691 0.034272 0.039765 0.050165 0.076482 0.084734 0.087263 0.104636 0.110494 0.126632 0.139842 0.147799 0.154079 0.157097 0.168507 0.170501 0.181894 0.184428 0.188621 0.192178 0.209035 0.215757 0.225833 0.230984 0.238236 0.241183 0.247800 0.257217 0.265796 0.274067 0.276187 0.283603 0.293614 0.304005 0.308321 0.313116 0.321654 0.339830 0.343079 0.354673 0.357980 0.363951 0.368035 0.380904 0.381514 0.396998 0.399269 0.405100 0.414572 0.422675 0.426738 0.441424 0.455888 0.465886 0.489555 0.495834 0.507123 0.535148 0.539842 0.556739 0.581071 0.590946 0.600684 0.627813 0.646459 0.679431 0.699062 0.710670 0.725339 0.762085 0.768667 0.779950 0.811221 0.822975 0.833148 0.842737 0.851328 0.886929 0.905166 0.909587 0.931215 0.941631 0.963351 0.979382 0.983325 0.988169 1.017271 1.040934 1.048791 1.057790 1.082373 1.098444 1.105007 1.118631 1.138094 1.162773 1.167281 1.197066 1.289245 1.320135 1.343983 1.404549 1.443238 1.676711 1.714809 1.740893 1.801053 22.260746 22.445487 22.503725 22.520679 22.531494 22.560981 22.584699 22.622317 22.647882 22.713629 22.762978 22.781441 41.502333 41.504575 41.555078 41.573646 29.116813 29.116072 29.117301 29.116739 15.956312 15.956032 15.955810 15.958775 15.958555 15.954491 15.954473 15.954807 15.956175 15.954169 15.953304 15.953597 2.455130 2.552705 2.575581 2.722114 1.562762 1.620994 1.675957 1.680332 1.741279 1.678051 1.702170 1.521603 1.541248 1.699837 1.572634 1.824567 1.492828 1.409635 1.263082 1.478108 1.432027 1.233273 1.421266 1.448852 1.464012 1.563492 1.494743 1.409216 1.355640 1.723013 1.714134 1.750746 1.695108 1.546736 2.068500 1.799073 1.736383 1.825833 2.189722 2.400175 1.644576 1.783425 1.750710 1.475762 1.906343 1.603744 1.963217 1.889858 1.935750 1.329835 1.382080 1.464133 1.729017 1.506717 1.272072 1.506565 1.551174 1.691740 2.171188 1.526871 1.280476 1.315495 1.163407 1.905764 1.696936 1.443748 1.460540 1.289099 1.621265 1.262684 1.757613 1.469195 1.321673 1.579841 1.581378 1.622795 1.473508 1.585909 1.651713 1.920154 1.751486 1.522050 2.083160 1.336743 2.005222 1.732750 2.130835 2.120433 1.626672 2.098354 1.681511 1.584921 1.936411 1.998983 1.932145 2.351398 2.064861 2.011910 1.813355 1.720304 2.059042 1.989126 1.738931 2.541866 2.618139 2.450331 2.147094 2.665818 2.599871 2.538963 2.558184 2.493183 2.561410 2.698459 2.437273 2.525346 2.463597 2.642571 2.734136 2.748997 3.009529 2.757965 2.657897 2.833203 2.996318 2.952579 2.736532 2.828976 2.899827 2.828263 2.701123 2.760700 2.703647 2.796094 2.629939 2.878857 2.863578 2.871735 2.908946 2.979345 2.689901 2.815148 2.729874 2.801535 2.829652 2.841662 2.873207 3.097141 5.041522 5.063794 5.386696 5.154346 57.411558 57.407683 57.404613 57.391861 57.399625 57.403810 57.408253 57.390958 57.386194 57.399758 57.400583 57.381217 105.846208 105.848286 105.841777 105.839555 7.608079748937D+02 PT2440.300S 2017-12-11T11:36:53.000+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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.224925 -0.284609 -0.231602 -0.446643 -0.552834 0.134408 -0.303538 -0.322773 0.524428 0.143655 -0.551635 -0.406615 0.214442 0.176680 -0.364726 -0.499343 0.241951 0.247753 0.226462 0.229557 0.208302 0.250008 0.312032 0.217948 0.365572 0.248875 0.219738 0.227432 0.00000 -9.98255 -9.96888 -9.96329 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0.67943 0.69906 0.71067 0.72534 0.76208 0.76867 0.77995 0.81122 0.82297 0.83315 0.84274 0.85133 0.88693 0.90517 0.90959 0.93121 0.94163 0.96335 0.97938 0.98333 0.98817 1.01727 1.04093 1.04879 1.05779 1.08237 1.09844 1.10501 1.11863 1.13809 1.16277 1.16728 1.19707 1.28925 1.32013 1.34398 1.40455 1.44324 1.67671 1.71481 1.74089 1.80105 22.26075 22.44549 22.50372 22.52068 22.53149 22.56098 22.58470 22.62232 22.64788 22.71363 22.76298 22.78144 41.50233 41.50458 41.55508 41.57365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81163 -18.79700 -18.78395 -18.75360 -10.02310 -9.98255 -9.96888 -9.96329 -9.93861 -9.93272 -9.93193 -9.92562 -9.92388 -9.91802 -9.91370 -9.90473 -0.99678 -0.99058 -0.95537 -0.93092 -0.78880 -0.75329 -0.70662 -0.69118 -0.67083 -0.62833 -0.61803 -0.57581 -0.56302 -0.54178 -0.50564 -0.48576 -0.46495 -0.45260 -0.44729 -0.42817 -0.41538 -0.40535 -0.39785 -0.38950 -0.37971 -0.36916 -0.36645 -0.36288 -0.36093 -0.35682 -0.34107 -0.32433 -0.32153 -0.31430 -0.29767 -0.29236 -0.25489 -0.24930 -0.24476 -0.22010 -0.21204 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13247 0.85920 0.96010 0.89092 1.06348 1.24201 1.08702 0.25950 0.43926 0.28922 1.13232 0.85942 0.94203 0.90733 1.02535 1.15168 1.25178 0.20173 0.40157 0.41706 1.13251 0.85916 0.97345 0.86873 1.20638 1.11384 1.06009 0.38696 0.37759 0.27214 1.13230 0.85945 0.94709 0.90124 1.08673 1.25795 1.11149 0.35086 0.46899 0.32349 1.17423 0.81422 0.72362 0.66445 0.86295 0.90101 0.92413 0.11683 0.15839 0.21290 1.17435 0.81399 0.74478 0.44475 0.91189 0.83781 0.84366 -0.07112 0.11308 0.02492 1.17443 0.81419 0.74816 0.62264 0.93469 0.89940 0.74642 0.13873 0.14082 0.08259 1.17443 0.81385 0.75416 0.60335 0.91874 0.80882 0.86376 -0.01745 0.21044 0.22231 1.17434 0.81393 0.75365 0.41689 0.89443 0.83648 0.87875 -0.11753 0.01831 -0.19564 1.17462 0.81384 0.80054 0.25806 0.78003 0.80726 0.85900 0.09067 0.15617 0.10386 1.17437 0.81394 0.75016 0.58204 0.90758 0.82511 0.88473 0.16305 0.23728 0.21671 1.17438 0.81393 0.75438 0.58960 0.93791 0.80559 0.86740 0.12507 0.19434 0.12865 1.17438 0.81396 0.76363 0.34716 0.87730 0.81662 0.85740 -0.02967 0.11762 0.05012 1.17444 0.81392 0.77164 0.33883 0.77527 0.87444 0.88247 0.00503 0.13164 0.05149 1.17432 0.81409 0.74425 0.54820 0.91344 0.83656 0.88627 0.06814 0.21329 0.18529 1.17437 0.81432 0.74858 0.69084 0.74132 0.92670 0.95963 0.09341 0.18577 0.18682 0.51118 0.24807 0.50989 0.24283 0.51465 0.25942 0.51535 0.25369 0.51633 0.26740 0.51156 0.23709 0.50204 0.17734 0.51220 0.26730 0.48098 0.15351 0.50923 0.22726 0.51264 0.27536 0.51412 0.25420 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.223183 -0.290279 -0.250850 -0.439588 -0.552724 0.161896 -0.302065 -0.352387 0.526375 0.155962 -0.554987 -0.391243 0.211465 0.180835 -0.383838 -0.521760 0.240750 0.247278 0.225931 0.230962 0.216267 0.251350 0.320622 0.220508 0.365507 0.263511 0.212000 0.231685 0.00000 5.79425902e-01 -2.71006850e-01 -1.15513815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4728 -0.6888 -2.9361 3.3562 -75.6132 -101.7107 -87.6362 14.5279 19.8441 -1.5680 12.7068 -13.3907 0.6838 14.5279 19.8441 -1.5680 67.0457 5.7054 -30.8106 21.4539 -12.3924 -62.4081 59.0258 -0.7780 -22.9223 31.9709 -4784.9560 -618.5581 -706.5196 654.2695 207.0365 588.1610 -189.9859 80.6410 -160.1612 -1075.5345 -915.1256 -230.4177 -83.7095 31.9212 220.3608 0 -764.3837242 9.361E-9 2.999E-5 9.4472094,-9.955627,0.5084176,10.8011271,14.7535961,-1.1657429 C01 [X(C12H12O4)] 0.5794259 -0.2710068 -1.1551381 @ 0.000105677 -0.000018192 0.000035757 -0.000009773 0.000016306 0.000014926 -0.000023288 0.000017822 -0.000027132 0.000001560 0.000003536 -0.000000645 -0.000010502 -0.000014036 -0.000031596 -0.000052153 0.000104247 0.000085901 -0.000008887 0.000003725 0.000007966 0.000083807 -0.000028439 -0.000026487 0.000000522 -0.000011818 -0.000031189 -0.000118362 -0.000048414 -0.000070041 -0.000021666 -0.000004240 0.000012015 0.000037401 0.000021115 0.000042322 0.000027782 -0.000017565 -0.000002703 -0.000007437 0.000001083 -0.000011104 -0.000016616 0.000007428 -0.000008931 -0.000004477 -0.000012482 -0.000002402 -0.000001369 -0.000004188 0.000006906 0.000003796 -0.000008846 0.000011214 0.000005742 0.000000292 -0.000011824 0.000006492 0.000004247 -0.000004898 -0.000004952 -0.000005097 0.000002578 0.000003643 -0.000005933 0.000002643 -0.000008298 -0.000007164 -0.000008501 0.000004890 0.000007643 -0.000002847 -0.000000777 0.000002957 0.000004540 0.000000694 -0.000000940 0.000003645 -0.000001231 -0.000000826 0.000004841 0.000007779 -0.000002221 0.000005045 208.12599999999992 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000224830 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4447.inp" -scrdir="/scratch/" chk=000224830-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 000224830 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000183 0.000052 0.090654 0.017206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.463023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.7203279996 184 432 184 58 58 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417456 0.000000 2.311778 7.095407 0.000000 8.569971 2.891226 6.644551 0.000000 2.414519 7.291943 3.662079 8.239409 0.000000 2.367778 6.203062 2.505432 6.823098 1.527435 0.000000 1.491459 8.528386 3.557996 9.154855 1.546079 2.409344 0.000000 3.711352 4.844066 3.221338 5.722340 2.546982 1.377756 3.711727 0.000000 4.708206 3.731293 3.476332 4.261636 3.982225 2.625513 5.006276 1.466387 0.000000 1.424543 7.103352 1.250546 7.155099 2.432790 1.490524 2.384542 2.601680 3.372884 0.000000 6.039331 2.393720 4.902019 3.707838 4.953721 3.810187 6.148946 2.459034 1.428520 4.756662 0.000000 4.821525 4.255586 2.979765 3.753974 4.791790 3.278566 5.507250 2.577310 1.427969 3.403466 2.446540 0.000000 7.184561 1.403855 5.732405 2.430908 6.314519 5.077591 7.441275 3.780699 2.487568 5.829646 1.406538 2.855834 0.000000 7.239447 2.506312 5.426540 1.404900 6.835479 5.426183 7.768416 4.319641 2.857489 5.828080 2.434245 2.461532 1.426867 0.000000 6.176700 3.772970 4.179365 2.468565 6.172473 4.670569 6.904732 3.835525 2.451733 4.765958 2.795657 1.404563 2.456604 1.415801 0.000000 9.490055 1.478994 8.081357 2.932260 8.482480 7.360092 9.635200 6.032336 4.861123 8.174588 3.611723 5.185563 2.472004 3.097120 4.456265 0.000000 3.329957 7.188021 4.537690 8.456065 1.103134 2.206816 2.211173 2.797409 4.237350 3.331247 4.962939 5.253385 6.357031 7.059799 6.573150 8.322747 0.000000 2.958789 7.582375 4.152191 8.604233 1.107227 2.175468 2.191950 3.018898 4.412291 3.010102 5.310930 5.240923 6.664595 7.218578 6.593640 8.876985 1.786363 0.000000 2.107078 8.772722 4.043068 9.433683 2.215795 2.961939 1.104844 4.126574 5.364725 2.953222 6.442048 5.875093 7.713337 8.061190 7.232247 9.765054 2.435295 3.077389 0.000000 2.096838 9.453881 4.319334 10.112387 2.236326 3.324229 1.100481 4.622391 5.949728 3.222585 7.078920 6.444346 8.389295 8.726303 7.846607 10.614516 2.850608 2.418258 1.805188 0.000000 4.407148 4.728691 4.276772 6.148764 2.645197 2.076143 4.049612 1.102591 2.140125 3.510609 2.527382 3.482291 3.933506 4.785396 4.588304 5.958347 2.516222 2.987730 4.412440 4.875978 0.000000 6.362936 2.548974 5.581318 4.565366 4.880666 4.022788 6.215144 2.661447 2.198737 5.212187 1.096058 3.450519 2.137366 3.412010 3.891330 3.795111 4.682818 5.179290 6.477766 7.096998 2.248484 0.000000 4.091808 5.347891 2.007380 4.638163 4.566290 3.056631 5.011448 2.838230 2.186030 2.711435 3.441725 1.092702 3.948521 3.449694 2.172749 6.257409 5.202606 5.033579 5.416419 5.904261 3.897961 4.364594 0.000000 6.571177 4.671369 4.384871 2.707119 6.912026 5.386601 7.478509 4.736011 3.444980 5.205296 3.894378 2.166122 3.448270 2.173639 1.098761 5.174888 7.406701 7.335520 7.806853 8.393613 5.578957 4.989962 2.496075 0.000000 8.684298 3.869381 6.609808 0.989779 8.618401 7.144471 9.413979 6.170958 4.710381 7.277940 4.412151 3.915519 3.264125 1.980939 2.518208 3.876618 8.932836 8.991940 9.707185 10.359318 6.730832 5.358623 4.626192 2.329549 0.000000 9.850592 2.139597 8.231564 2.264861 9.063783 7.828540 10.148002 6.546341 5.236786 8.485537 4.145770 5.272745 2.808324 2.915754 4.288493 1.101549 9.012869 9.453388 10.311462 11.134094 6.625310 4.551370 6.302676 4.806093 3.112745 0.000000 9.277534 2.133429 7.960996 3.381389 8.316569 7.221551 9.383183 5.947162 4.850230 8.017211 3.696216 5.196805 2.766935 3.374529 4.572558 1.107291 8.084511 8.834397 9.390869 10.404259 5.883244 3.857321 6.223916 5.293570 4.246970 1.809598 0.000000 10.328502 2.054823 9.024827 3.873936 9.137074 8.118222 10.370430 6.758930 5.694370 9.039782 4.346632 6.153836 3.338854 4.103924 5.481482 1.100441 8.898711 9.470966 10.506709 11.319735 6.537236 4.300998 7.239443 6.217648 4.810546 1.811568 1.806552 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,5,7,8,11,9,6,14,13,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOO1OCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s3s6;s9;s9;s2s11;s4s13;s12s14;s2;s5;s5;s7;s7;s8;s11;s12;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4287460 0.2246929 0.1971248 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= 7260 NPrTT= 37500 LenC2= 6387 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.124526848886 -764.202000754876 -0.077473905990 -764.237013987110 -0.035013232233 -763.887438948654 0.349575038456 -764.355755785069 -0.468316836416 -764.379117452307 -0.023361667237 -764.383337289687 -0.004219837380 -764.383622551402 -0.000285261715 -764.383637557494 -0.000015006092 -764.383642242933 -0.000004685439 -764.383725940588 -0.000083697656 -764.383726117122 -0.000000176533 -764.383726063267 0.000000053854 -764.383726235987 -0.000000172720 -764.383726248700 -0.000000012713 -764.383726249506 -0.000000000806 -764.383726249549 -0.000000000043 -764.383726249548 0.000000000001 -764.383726250 18 7.608079327678e+02 -3.830042308357e+03 1.283130321340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 9.74D+02 2.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 2.50D+02 2.90D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.64D-01 7.79D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 5.18D-04 2.07D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 8.97D-08 2.51D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 6.43D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.29D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.773 -13.655 144.775 -0.190 1.670 72.262 551.246 -27.280 302.564 4.924 8.515 111.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275.100S 2017-12-11T11:42:22.000+01:00 -18.81164 -18.79700 -18.78395 -18.75362 -10.02310 -9.98255 -9.96888 -9.96329 -9.93861 -9.93272 -9.93193 -9.92562 -9.92388 -9.91803 -9.91370 -9.90474 -0.99678 -0.99058 -0.95537 -0.93092 -0.78880 -0.75329 -0.70662 -0.69118 -0.67083 -0.62833 -0.61803 -0.57581 -0.56302 -0.54178 -0.50564 -0.48576 -0.46495 -0.45260 -0.44729 -0.42817 -0.41538 -0.40535 -0.39785 -0.38950 -0.37971 -0.36916 -0.36645 -0.36288 -0.36093 -0.35682 -0.34107 -0.32433 -0.32153 -0.31430 -0.29767 -0.29236 -0.25489 -0.24930 -0.24476 -0.22011 -0.21204 -0.19111 -0.09887 -0.04177 -0.02261 0.01369 0.03427 0.03976 0.05017 0.07648 0.08473 0.08726 0.10464 0.11049 0.12663 0.13983 0.14779 0.15407 0.15709 0.16852 0.17050 0.18189 0.18442 0.18863 0.19216 0.20902 0.21574 0.22582 0.23098 0.23822 0.24117 0.24780 0.25724 0.26579 0.27404 0.27616 0.28358 0.29360 0.30399 0.30831 0.31312 0.32165 0.33981 0.34310 0.35468 0.35796 0.36395 0.36803 0.38092 0.38149 0.39699 0.39927 0.40510 0.41459 0.42268 0.42675 0.44144 0.45587 0.46582 0.48959 0.49585 0.50714 0.53516 0.53983 0.55675 0.58108 0.59095 0.60068 0.62779 0.64647 0.67942 0.69905 0.71068 0.72534 0.76207 0.76867 0.77993 0.81122 0.82299 0.83315 0.84273 0.85133 0.88693 0.90516 0.90958 0.93122 0.94163 0.96334 0.97938 0.98332 0.98817 1.01727 1.04092 1.04880 1.05778 1.08233 1.09843 1.10501 1.11863 1.13807 1.16277 1.16730 1.19708 1.28924 1.32013 1.34397 1.40459 1.44325 1.67670 1.71481 1.74088 1.80103 22.26075 22.44549 22.50372 22.52068 22.53150 22.56098 22.58470 22.62231 22.64788 22.71363 22.76298 22.78144 41.50233 41.50457 41.55508 41.57364 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.223169 -0.290302 -0.250842 -0.439591 -0.552707 0.161825 -0.302175 -0.352271 0.526445 0.155963 -0.554852 -0.391385 0.211554 0.180716 -0.383855 -0.521753 0.240759 0.247285 0.225965 0.230994 0.216243 0.251277 0.320675 0.220498 0.365516 0.263512 0.211987 0.231689 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 O O O O C C C C C C C C C C C C -0.223169 -0.290302 -0.250842 -0.074075 -0.064662 0.161825 0.154784 -0.136028 0.526445 0.155963 -0.303575 -0.070711 0.211554 0.180716 -0.163357 0.185435 0.00000 -6.27678505e-01 -1.06819682e+00 4.56995334e-01 2.81773326e+02 -1.36548046e+01 1.44775365e+02 -1.90025025e-01 1.66965642e+00 7.22622620e+01 -7.2998 -2.1618 -0.0013 -0.0007 -0.0007 2.3914 37.3085 50.3743 61.2307 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 37.2254 50.3620 61.1920 103.3097 112.3267 123.8652 168.6889 173.5347 199.0879 248.2038 257.2356 277.2576 330.0003 358.5453 379.7570 400.0883 410.8705 462.1650 484.0063 562.3622 575.8815 625.8701 650.9925 663.2689 710.0290 718.4397 733.2427 736.2023 791.0001 820.9290 842.4137 882.8798 894.3160 932.4393 943.6013 982.6590 989.9396 1000.1460 1019.7602 1056.4308 1084.3809 1113.1591 1153.7628 1154.3666 1168.3715 1172.5927 1184.0801 1199.6186 1236.7533 1268.7441 1281.3010 1313.7560 1338.7019 1364.2875 1409.3503 1420.8243 1441.0038 1455.6815 1459.1504 1480.0474 1485.8487 1503.2158 1578.5025 1601.9442 1635.4239 1658.9176 2976.5438 2989.3643 3018.4652 3064.0550 3067.8328 3086.6671 3107.5746 3109.8346 3130.1725 3142.8736 3160.3712 3574.0247 4.3648 4.6572 2.1494 2.9602 5.2115 1.8503 3.5428 2.5789 7.6862 3.7754 5.2671 5.1297 4.5785 3.3742 1.2275 3.5004 5.8107 3.3282 6.2269 6.8440 5.2256 4.1398 5.2501 4.0243 6.4673 5.6220 4.8931 4.6641 6.0017 1.3904 1.7272 1.4820 5.0866 2.5876 1.8448 4.9883 1.3189 3.6358 3.9616 1.6290 2.5210 1.2412 2.9202 1.4304 1.2622 1.4679 1.3376 1.3305 1.9917 3.1375 1.3842 1.8089 1.3248 2.3229 4.1823 1.5310 1.4615 1.0613 1.0889 1.0542 1.0893 2.9286 6.2170 6.8762 8.2390 9.5467 1.0350 1.0648 1.0639 1.0907 1.0934 1.0970 1.1057 1.0902 1.1048 1.0913 1.0965 1.0659 0.0036 0.0070 0.0047 0.0186 0.0387 0.0167 0.0594 0.0458 0.1795 0.1370 0.2053 0.2323 0.2938 0.2556 0.1043 0.3301 0.5779 0.4188 0.8595 1.2752 1.0211 0.9554 1.3109 1.0431 1.9210 1.7097 1.5500 1.4894 2.2125 0.5521 0.7222 0.6806 2.3969 1.3255 0.9678 2.8380 0.7615 2.1428 2.4273 1.0712 1.7465 0.9062 2.2904 1.1230 1.0152 1.1891 1.1049 1.1281 1.7949 2.9756 1.3389 1.8395 1.3989 2.5474 4.8945 1.8210 1.7881 1.3250 1.3660 1.3605 1.4170 3.8990 9.1268 10.3966 12.9833 15.4794 5.4030 5.6062 5.7114 6.0332 6.0632 6.1578 6.2914 6.2120 6.3775 6.3514 6.4526 8.0223 0.8864 9.5824 4.0065 0.3146 8.1603 5.4089 6.2682 1.1692 1.3212 5.3669 0.8840 1.6848 10.2510 17.2851 128.3234 0.2795 0.9050 5.6670 0.4540 28.9061 5.8203 5.1382 1.5780 4.8751 11.5027 9.3446 4.6919 12.7844 12.2394 37.3520 12.4238 13.8869 65.4477 26.8175 30.1875 122.6411 9.0467 160.9972 248.4260 9.2157 82.7428 7.0590 223.4989 5.1727 70.4369 55.7645 16.0195 9.2702 88.4593 274.4591 52.3857 5.4912 0.1410 6.6203 9.8001 70.1774 6.4066 18.0193 9.0100 33.7824 3.9915 103.5175 135.2100 82.2225 130.6859 156.7403 91.3388 24.8018 70.5523 5.7593 36.5218 37.6948 33.3047 17.7080 16.6097 3.6454 46.0168 70.8380 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.03 0.21 -0.01 0.01 0.08 0.00 0.00 0.07 0.00 -0.01 0.03 0.01 0.03 -0.09 0.00 0.01 -0.09 -0.07 -0.04 0.13 0.00 0.02 -0.17 0.00 0.01 -0.15 -0.01 0.00 0.06 0.00 0.01 -0.09 0.00 0.01 -0.17 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