Gaussian 09 GINC-KIMIK2078 CBGUSER 000286996 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20464.inp" -scrdir="/scratch/" chk=000286996.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 000286996 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 20 20 20 6 7 9 18 10 19 13 20 19 7 8 21 9 22 11 12 10 13 14 23 15 24 17 16 25 16 26 27 19 28 29 30 31 32 33 34 1.4644 1.4581 1.374 1.451 1.4044 1.4603 1.3423 1.4612 1.1944 1.5178 1.4862 1.0988 1.4881 1.0991 1.4019 1.4031 1.3534 1.4816 1.3972 1.0923 1.3972 1.0885 1.3629 1.3986 1.0894 1.3993 1.0893 1.0892 1.4583 1.0718 1.0929 1.0926 1.1004 1.098 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 13 1 1 7 7 8 1 1 6 6 9 6 6 11 2 2 7 3 3 9 8 8 14 8 8 15 4 4 10 11 11 16 12 12 16 14 14 15 13 13 19 2 2 2 29 29 30 3 3 5 4 4 4 32 32 33 2 3 4 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 18 19 20 8 21 8 21 21 9 22 9 22 22 11 12 12 7 10 10 9 13 13 14 23 23 15 24 24 10 17 17 16 25 25 16 26 26 15 27 27 19 28 28 29 30 31 30 31 31 5 17 17 32 33 34 33 34 34 117.3396 108.0418 116.1194 117.038 112.5996 120.0697 119.164 116.086 116.9865 113.2068 120.0914 120.2838 114.8729 120.6536 119.2071 120.139 119.5253 114.9455 125.529 119.7051 106.9787 133.3141 119.8576 119.3437 120.7969 119.6914 120.4393 119.8684 117.7886 132.7243 109.4792 120.0832 119.8727 120.044 120.2025 119.8624 119.9347 120.025 120.0138 119.9609 108.4441 130.0387 121.5172 110.5506 111.0317 100.9302 112.2179 110.6769 110.9012 116.0279 107.0518 136.9199 101.3506 109.8903 109.9187 111.7781 111.4039 111.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 9 9 9 19 19 10 10 20 20 13 13 13 8 8 21 21 1 1 7 7 21 21 1 1 6 6 22 22 6 6 12 12 6 6 11 11 2 2 7 7 3 3 9 9 8 8 23 23 8 8 24 24 4 4 10 10 11 11 25 25 12 12 26 26 13 13 28 28 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 18 18 18 10 10 19 19 13 13 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 7 10 29 30 31 9 13 5 17 10 17 32 33 34 9 22 9 22 11 12 11 12 11 12 2 10 2 10 2 10 14 23 14 23 15 24 15 24 3 13 3 13 4 17 4 17 16 25 16 25 16 26 16 26 19 28 19 28 15 27 15 27 14 27 14 27 3 5 3 5 9.3086 -170.5429 62.5138 -62.7116 179.6728 -178.8641 0.6817 179.5926 -0.5895 179.4983 -1.6507 -178.7547 62.8828 -60.8083 -149.6011 4.7343 5.2172 159.5527 0.7383 -179.0992 -66.7916 113.371 137.6452 -42.1922 146.3614 -33.8041 78.3597 -101.8058 -77.2948 102.5397 179.9678 -0.5294 -0.1963 179.3066 -179.7729 0.5844 0.3888 -179.2539 0.103 -179.2999 -179.7382 0.8588 178.5628 -0.5419 -1.9794 178.9159 -0.118 179.7874 -179.6135 0.2918 -0.2681 179.9536 179.3767 -0.4016 -178.7517 1.1729 0.1702 -179.9053 0.2389 -179.9544 -179.6663 0.1404 -0.0448 -179.8516 179.7333 -0.0734 0.2493 -179.9902 -179.6829 0.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9549 LenP2D= 30750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.01D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00312 0.00417 0.00853 0.00947 0.01281 0.01377 0.01607 0.01739 0.01916 0.02040 0.02049 0.02079 0.02090 0.02107 0.02108 0.02112 0.02117 0.02133 0.02185 0.02408 0.02513 0.02915 0.02997 0.04095 0.04889 0.10069 0.10187 0.10318 0.10604 0.11722 0.14079 0.15602 0.15800 0.15878 0.15989 0.15998 0.16001 0.16010 0.16020 0.16035 0.16084 0.16208 0.16373 0.16968 0.17594 0.21150 0.21519 0.22003 0.22124 0.23501 0.23696 0.23808 0.24278 0.24991 0.25276 0.25722 0.26101 0.27316 0.28620 0.29863 0.32655 0.33666 0.33784 0.33804 0.33910 0.34104 0.34360 0.34400 0.34476 0.34539 0.34645 0.34885 0.34899 0.34918 0.34987 0.35088 0.36016 0.36964 0.37129 0.37570 0.39283 0.41593 0.42042 0.42456 0.42861 0.45410 0.45809 0.46456 0.47386 0.49779 0.51328 0.56999 0.60042 0.94288 0.99900 RFO step: Lambda=-1.72418693D-07. 1 2 0.00059473 0.00000027 0.00000026 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.85216 2.88017 2.60972 2.80288 2.68738 2.80678 2.60142 2.78900 2.34645 2.86024 2.82520 2.07344 2.80830 2.06460 2.68030 2.67971 2.61480 2.76929 2.66637 2.07090 2.66943 2.07320 2.62146 2.67486 2.07085 2.67241 2.07059 2.07060 2.74951 2.05413 2.08346 2.07834 2.07830 2.07598 2.08862 2.08828 2.13199 1.88412 2.02687 2.04940 1.96687 2.11305 2.02217 2.03841 2.03489 1.97619 2.11739 2.05727 2.01885 2.11125 2.08899 2.08294 1.95099 2.20114 2.13065 2.12253 1.87325 2.28733 2.09863 2.07456 2.10938 2.10063 2.08951 2.09305 2.11862 2.25498 1.90959 2.09872 2.09194 2.09249 2.09604 2.09182 2.09530 2.08930 2.09768 2.09616 1.90513 2.24423 2.13382 1.92268 1.93437 1.81421 1.91155 1.93346 1.94605 2.09201 1.85268 2.33849 1.83599 1.92507 1.92400 1.92673 1.92646 1.92398 -2.83776 0.33384 0.89493 -1.22343 2.96704 3.13408 0.00396 3.14093 -0.00184 3.12872 -0.01219 -3.13582 1.06969 -1.05901 -2.60752 0.07265 0.03259 2.71277 0.32626 -2.82068 -0.90404 2.23220 2.74346 -0.40349 0.91431 -2.25588 -0.29017 2.82282 -2.97987 0.13313 3.12688 -0.05223 -0.00938 3.09469 -3.12086 0.01898 0.01547 -3.12788 0.04817 -3.10795 -3.06055 0.06652 3.13737 -0.00479 0.00873 -3.13343 -0.00321 3.13025 -3.10653 0.02693 -0.00897 3.13950 3.13438 -0.00033 -3.13857 0.00231 0.00365 -3.13866 0.00981 3.14070 -3.12366 0.00723 -0.00372 -3.13462 3.13097 0.00007 -0.00115 3.13903 3.14111 -0.00190 -0.00001 -0.00014 0.00003 -0.00007 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00012 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00009 -0.00009 0.00001 -0.00008 0.00000 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00049 -0.00005 -0.00019 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00011 -0.00002 -0.00005 0.00008 -0.00003 0.00006 -0.00002 0.00008 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00005 0.00000 0.00003 0.00001 0.00000 0.00000 0.00018 0.00003 0.00003 0.00000 -0.00008 0.00000 -0.00006 0.00016 -0.00010 0.00012 0.00010 0.00007 -0.00016 0.00011 -0.00010 -0.00001 0.00008 0.00004 -0.00011 -0.00008 -0.00004 0.00012 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00019 0.00001 -0.00027 0.00003 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00140 -0.00178 0.00171 0.00166 0.00151 0.00028 0.00011 -0.00015 -0.00003 0.00001 0.00022 -0.00037 -0.00039 -0.00039 -0.00024 -0.00026 0.00002 0.00000 -0.00042 -0.00038 -0.00014 -0.00010 -0.00034 -0.00031 -0.00011 0.00025 -0.00020 0.00016 -0.00024 0.00012 0.00001 -0.00007 -0.00002 -0.00011 -0.00007 0.00002 -0.00004 0.00005 0.00018 0.00039 -0.00023 -0.00002 0.00001 -0.00015 -0.00017 -0.00034 0.00004 -0.00001 0.00013 0.00008 0.00007 0.00006 -0.00001 -0.00003 -0.00005 -0.00003 0.00014 0.00016 0.00000 0.00001 0.00005 0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 0.00007 -0.00009 0.00005 0.00002 -0.00031 0.00006 -0.00008 -0.00001 0.00005 -0.00002 -0.00009 0.00001 0.00010 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00002 0.00002 -0.00020 -0.00001 -0.00017 -0.00008 -0.00001 -0.00006 -0.00013 0.00023 0.00004 0.00012 -0.00021 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00012 -0.00010 -0.00002 -0.00005 0.00001 0.00005 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00003 0.00012 -0.00002 -0.00005 0.00013 0.00007 -0.00026 0.00005 -0.00001 -0.00003 -0.00011 -0.00002 0.00003 0.00001 0.00005 0.00003 0.00089 0.00083 -0.00126 -0.00149 -0.00114 -0.00013 -0.00068 0.00033 0.00043 -0.00032 -0.00053 -0.00036 -0.00030 -0.00034 0.00002 -0.00031 0.00018 -0.00016 -0.00048 -0.00041 -0.00024 -0.00017 -0.00029 -0.00023 -0.00014 -0.00009 -0.00016 -0.00010 0.00018 0.00024 0.00008 0.00025 0.00002 0.00018 -0.00012 -0.00008 -0.00006 -0.00002 -0.00018 0.00051 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-0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00052 -0.00095 0.00045 0.00017 0.00037 0.00015 -0.00057 0.00019 0.00039 -0.00032 -0.00031 -0.00073 -0.00069 -0.00073 -0.00022 -0.00058 0.00020 -0.00016 -0.00090 -0.00080 -0.00037 -0.00028 -0.00063 -0.00054 -0.00025 0.00016 -0.00036 0.00005 -0.00006 0.00036 0.00010 0.00017 0.00000 0.00008 -0.00019 -0.00006 -0.00009 0.00003 0.00001 0.00090 -0.00047 0.00042 0.00055 0.00054 -0.00025 -0.00026 0.00010 -0.00008 0.00003 -0.00016 0.00008 0.00010 -0.00004 -0.00003 -0.00030 0.00042 -0.00029 0.00042 -0.00011 -0.00011 0.00007 0.00007 0.00002 0.00002 0.00000 0.00001 -0.00006 0.00019 -0.00072 -0.00047 2.85222 2.87937 2.60974 2.80260 2.68739 2.80681 2.60141 2.78889 2.34649 2.86046 2.82512 2.07339 2.80837 2.06458 2.68035 2.67974 2.61490 2.76932 2.66637 2.07090 2.66946 2.07320 2.62143 2.67489 2.07086 2.67242 2.07060 2.07060 2.74957 2.05415 2.08347 2.07839 2.07833 2.07598 2.08865 2.08830 2.13197 1.88414 2.02673 2.04931 1.96679 2.11299 2.02198 2.03880 2.03483 1.97643 2.11727 2.05735 2.01875 2.11138 2.08887 2.08293 1.95120 2.20108 2.13052 2.12240 1.87321 2.28751 2.09862 2.07447 2.10948 2.10063 2.08950 2.09305 2.11856 2.25499 1.90964 2.09874 2.09195 2.09246 2.09605 2.09181 2.09531 2.08929 2.09765 2.09619 1.90511 2.24428 2.13379 1.92284 1.93436 1.81435 1.91169 1.93326 1.94582 2.09207 1.85267 2.33845 1.83595 1.92510 1.92400 1.92670 1.92647 1.92400 -2.83827 0.33289 0.89538 -1.22326 2.96741 3.13423 0.00340 3.14112 -0.00144 3.12840 -0.01250 -3.13654 1.06900 -1.05974 -2.60774 0.07208 0.03279 2.71261 0.32536 -2.82148 -0.90442 2.23193 2.74282 -0.40402 0.91406 -2.25572 -0.29053 2.82288 -2.97992 0.13348 3.12697 -0.05206 -0.00938 3.09477 -3.12104 0.01892 0.01538 -3.12784 0.04817 -3.10705 -3.06102 0.06694 3.13791 -0.00425 0.00848 -3.13368 -0.00311 3.13017 -3.10650 0.02678 -0.00889 3.13960 3.13434 -0.00035 -3.13887 0.00272 0.00335 -3.13824 0.00969 3.14058 -3.12359 0.00730 -0.00370 -3.13460 3.13098 0.00008 -0.00121 3.13922 3.14039 -0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000025 0.003372 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 20 20 20 6 7 9 18 10 19 13 20 19 7 8 21 9 22 11 12 10 13 14 23 15 24 17 16 25 16 26 27 19 28 29 30 31 32 33 34 1.5093 1.5241 1.381 1.4832 1.4221 1.4853 1.3766 1.4759 1.2417 1.5136 1.495 1.0972 1.4861 1.0925 1.4184 1.418 1.3837 1.4654 1.411 1.0959 1.4126 1.0971 1.3872 1.4155 1.0958 1.4142 1.0957 1.0957 1.455 1.087 1.1025 1.0998 1.0998 1.0986 1.1053 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 13 1 1 7 7 8 1 1 6 6 9 6 6 11 2 2 7 3 3 9 8 8 14 8 8 15 4 4 10 11 11 16 12 12 16 14 14 15 13 13 19 2 2 2 29 29 30 3 3 5 4 4 4 32 32 33 2 3 4 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 18 19 20 8 21 8 21 21 9 22 9 22 22 11 12 12 7 10 10 9 13 13 14 23 23 15 24 24 10 17 17 16 25 25 16 26 26 15 27 27 19 28 28 29 30 31 30 31 31 5 17 17 32 33 34 33 34 34 122.1542 107.952 116.131 117.422 112.6933 121.0688 115.8617 116.7921 116.5907 113.2271 121.3173 117.8728 115.6718 120.9655 119.6901 119.3436 111.7836 126.116 122.0775 121.612 107.3294 131.0545 120.2424 118.8633 120.8587 120.3571 119.72 119.9228 121.3879 129.2009 109.4112 120.2479 119.8596 119.8909 120.0944 119.8527 120.0518 119.7082 120.188 120.101 109.1558 128.5851 122.2591 110.1617 110.8311 103.9463 109.5236 110.7791 111.5004 119.8632 106.1509 133.9858 105.1946 110.2986 110.2368 110.3934 110.3781 110.2357 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 9 9 9 19 19 10 10 20 20 13 13 13 8 8 21 21 1 1 7 7 21 21 1 1 6 6 22 22 6 6 12 12 6 6 11 11 2 2 7 7 3 3 9 9 8 8 23 23 8 8 24 24 4 4 10 10 11 11 25 25 12 12 26 26 13 13 28 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 18 18 18 10 10 19 19 13 13 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 7 10 29 30 31 9 13 5 17 10 17 32 33 34 9 22 9 22 11 12 11 12 11 12 2 10 2 10 2 10 14 23 14 23 15 24 15 24 3 13 3 13 4 17 4 17 16 25 16 25 16 26 16 26 19 28 19 28 15 27 15 27 14 27 14 27 3 5 3 -162.5914 19.1274 51.2757 -70.0976 169.9991 179.5698 0.2271 179.9622 -0.1052 179.2624 -0.6982 -179.6691 61.2887 -60.6768 -149.4 4.1626 1.8675 155.4301 18.6932 -161.6133 -51.7978 127.8957 157.1884 -23.1181 52.3862 -129.2525 -16.6255 161.7359 -170.7337 7.6276 179.1569 -2.9925 -0.5376 177.3129 -178.8119 1.0875 0.8866 -179.214 2.7597 -178.0724 -175.3566 3.8114 179.758 -0.2744 0.5002 -179.5322 -0.1841 179.3503 -177.9912 1.5432 -0.5139 179.8804 179.5869 -0.0188 -179.8268 0.1322 0.2089 -179.8322 0.5618 179.9486 -178.9725 0.4143 -0.2133 -179.6006 179.3916 0.0043 -0.0658 179.8529 179.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700778 0.000000 4.395787 2.628927 0.000000 2.418675 4.386285 3.569392 0.000000 6.284298 4.829406 2.256021 4.791820 0.000000 1.464417 3.329176 4.777290 3.755121 6.857697 0.000000 1.458119 2.473382 3.794813 3.022207 5.936313 1.517847 0.000000 2.516313 4.445119 6.191715 4.928784 8.313359 1.486156 2.602503 0.000000 2.511919 1.374031 2.384855 3.042754 4.606088 2.604453 1.488084 3.901293 0.000000 3.023978 2.299603 1.404362 2.418884 3.413825 3.569928 2.527190 4.972050 1.353379 0.000000 2.868342 5.477458 7.004806 5.090219 9.055141 2.509677 3.271306 1.401906 4.734577 5.674794 0.000000 3.800267 4.864870 6.945418 6.195663 9.113724 2.492509 3.618671 1.403149 4.689521 5.878824 2.430949 0.000000 3.113896 3.754732 2.320008 1.342271 3.474838 4.140156 3.237258 5.500859 2.603399 1.481566 5.935398 6.612814 0.000000 4.265305 6.639622 8.344112 6.447559 10.428043 3.788570 4.571611 2.422332 6.026763 7.032767 1.397172 2.802006 7.321807 0.000000 4.937621 6.143518 8.293163 7.348351 10.477824 3.776182 4.823642 2.421380 5.989811 7.196603 2.799122 1.397183 7.878416 2.423361 0.000000 5.125438 6.924888 8.915172 7.457448 11.074413 4.282249 5.213432 2.796162 6.561367 7.697641 2.422211 2.424309 8.187132 1.398584 1.399319 0.000000 4.449078 4.555052 2.346905 2.478244 2.469305 5.415364 4.533031 6.817825 3.654588 2.323645 7.289544 7.878680 1.362931 8.678559 9.176742 9.531869 0.000000 4.146910 1.451047 4.069184 5.388983 6.252351 3.378723 2.781703 4.051656 2.413472 3.620258 5.126794 4.149682 4.998297 6.073536 5.274658 6.136274 5.927964 0.000000 5.119760 4.071457 1.460287 3.618545 1.194370 5.778998 4.840696 7.227658 3.600091 2.318397 7.909042 8.106678 2.289507 9.288204 9.455571 9.985026 1.458292 5.511481 0.000000 3.556069 5.830606 4.691971 1.461173 5.396023 4.970147 4.404640 6.011828 4.499202 3.747079 5.947913 7.337163 2.379834 7.229119 8.405622 8.360460 2.926978 6.849099 4.336327 0.000000 2.142095 3.353853 4.666067 4.097816 6.649436 1.098792 2.266423 2.202749 2.820367 3.643368 3.375151 2.779692 4.274627 4.557302 4.136762 4.862054 5.409922 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6.017141 9.226353 2.519144 3.745894 1.418043 4.830661 5.926677 2.448229 0.000000 4.349711 3.862206 2.326244 1.376612 3.541691 4.621665 3.140143 5.497531 2.593389 1.465445 5.754950 6.480048 0.000000 4.354270 6.583307 8.221390 5.921225 10.230450 3.828051 4.545994 2.453270 5.997712 6.855993 1.410984 2.823993 6.894618 0.000000 5.008079 6.339565 8.298538 6.876635 10.392696 3.819560 4.945264 2.455810 6.122915 7.129508 2.827132 1.412601 7.508236 2.446943 0.000000 5.215078 7.048206 8.823397 6.836820 10.854985 4.333257 5.273386 2.838391 6.622196 7.537465 2.450838 2.449228 7.692950 1.415475 1.414180 0.000000 5.667289 4.766497 2.350597 2.496677 2.483564 5.938156 4.474745 6.845766 3.683680 2.328763 7.126983 7.759817 1.387216 8.231820 8.782774 8.997192 0.000000 4.211886 1.483218 2.787085 5.373453 4.825636 4.269609 3.767848 5.723270 2.507460 3.014950 6.723915 6.351489 4.461557 8.060825 7.754349 8.515461 5.009327 0.000000 6.003453 4.394160 1.485283 3.665812 1.241687 6.205989 4.848355 7.306567 3.674502 2.351702 7.822215 8.122144 2.316451 9.011941 9.271439 9.676314 1.454980 4.232247 0.000000 5.352979 5.937299 4.728543 1.475873 5.390495 5.708793 4.371530 6.073680 4.560850 3.797230 5.781680 7.119471 2.421340 6.600676 7.795718 7.565252 2.914184 6.763164 4.335412 0.000000 2.181662 2.425911 5.073369 5.141516 7.417795 1.097216 2.223422 2.217613 2.779226 4.130519 3.468358 2.739386 5.145014 4.650979 4.139291 4.923165 6.362241 3.769309 6.387213 6.549029 0.000000 2.197720 3.349172 4.117294 2.178112 6.083116 2.242930 1.092538 2.814706 2.192909 2.704541 2.991116 3.981786 2.784181 4.216765 4.967734 5.066498 4.166025 4.667428 4.852675 3.467481 3.147503 0.000000 2.561448 5.193036 6.698703 4.403172 8.719687 2.736238 3.004757 2.171011 4.475502 5.298667 1.095871 3.435207 5.345414 2.185871 3.922457 3.448845 6.716182 6.601468 7.486574 5.236890 3.770322 2.686613 0.000000 4.183084 4.632656 6.866129 6.404427 9.051739 2.724580 3.972151 2.181053 4.770637 5.904635 3.442647 1.097092 6.648857 3.921060 2.178345 3.442580 7.853131 5.923809 8.026998 7.604965 2.512813 4.409245 4.339583 0.000000 4.984772 7.414331 8.883209 6.245899 10.802111 4.708547 5.250078 3.444918 6.724054 7.482370 2.175183 3.919766 7.354430 1.095849 3.439986 2.179560 8.667352 8.879598 9.568449 6.725496 5.603090 4.782554 2.518826 5.016798 0.000000 5.975272 7.023557 9.004801 7.788409 11.068232 4.694195 5.852914 3.446722 6.917701 7.918794 3.922831 2.176449 8.348890 3.441189 1.095711 2.180010 9.574544 8.377381 9.993760 8.701173 4.835969 5.922926 5.018058 2.505280 4.347028 0.000000 6.281709 8.135169 9.851232 7.725633 11.830056 5.428961 6.341154 3.934102 7.691275 8.563469 3.443693 3.442256 8.642218 2.182640 2.180540 1.095713 9.921681 9.600791 10.653577 8.331686 6.000402 6.069491 4.356205 4.347551 2.512569 2.512421 0.000000 6.541576 5.843105 3.390784 2.943246 2.897607 6.844140 5.370196 7.638404 4.717224 3.390387 7.784987 8.560250 2.233119 8.801910 9.491272 9.602917 1.086999 6.083831 2.233125 2.794200 7.344802 4.909600 7.333558 8.720794 9.141055 10.288127 10.470317 0.000000 4.340723 2.131371 2.702190 5.276844 4.546884 4.751148 4.036154 6.236996 2.770339 3.016174 7.070817 7.042668 4.328730 8.455580 8.433437 9.063247 4.770770 1.102517 3.993619 6.589208 4.422129 4.847952 6.778847 6.738889 9.181583 9.142104 10.156245 5.799540 0.000000 5.015332 2.137688 2.416437 5.511191 4.198666 4.885326 4.287944 6.259627 2.900652 3.044983 7.301835 6.768902 4.436414 8.589313 8.141783 8.962759 4.754346 1.099810 3.774612 6.829086 4.396192 5.066042 7.245261 6.268435 9.432091 8.694362 10.026696 5.801669 1.798774 0.000000 4.554358 2.048355 3.876503 6.338680 5.837448 4.535211 4.375151 5.959346 3.336283 4.056901 7.051592 6.460413 5.511268 8.360365 7.870551 8.723289 6.106937 1.099788 5.313441 7.760765 3.818891 5.377574 7.004137 5.924765 9.225309 8.422479 9.801644 7.182792 1.812569 1.818169 0.000000 5.344693 6.422701 5.624077 2.057895 6.465199 5.704889 4.534322 5.830114 5.049973 4.535435 5.300746 6.892106 3.299884 5.964255 7.410924 6.997839 3.982260 7.402618 5.376090 1.098561 6.656094 3.510971 4.722674 7.517448 5.946357 8.346201 7.686435 3.888489 7.265435 7.568124 8.336855 0.000000 6.110733 6.362520 4.877052 2.128745 5.241531 6.250601 4.949754 6.558910 5.013651 4.125629 6.366153 7.448703 2.729516 7.091295 8.072985 7.911250 2.890776 7.137993 4.297089 1.105251 7.028009 4.062281 5.970068 7.867795 7.261267 8.892350 8.630037 2.565595 7.056503 7.040578 8.162937 1.809590 0.000000 5.814262 6.338431 4.868324 2.127831 5.239541 6.385939 4.975348 6.885495 5.003048 4.114219 6.571336 8.014342 2.724098 7.453134 8.748798 8.498607 2.889844 6.994864 4.293063 1.105068 7.193687 4.183508 5.902943 8.484529 7.523725 9.685462 9.280999 2.571789 6.650775 7.083581 8.016269 1.809272 1.813191 0.000000 0.6034179 0.1721062 0.1456479 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9480 LenP2D= 30272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.502895216010 -954.408856108376 0.094039107635 -954.654339503276 -0.245483394900 -954.683642521656 -0.029303018380 -954.780463181987 -0.096820660331 -954.792207280803 -0.011744098816 -954.793440822843 -0.001233542040 -954.793988803047 -0.000547980204 -954.794024020908 -0.000035217861 -954.794030491026 -0.000006470117 -954.794025133731 0.000005357295 -954.794031219487 -0.000006085756 -954.794031309076 -0.000000089589 -954.794031386067 -0.000000076991 -954.794031395251 -0.000000009184 -954.794031395554 -0.000000000304 -954.794031395604 -0.000000000049 -954.794031395632 -0.000000000028 -954.794031396 18 9.514914293355e+02 -5.228544024584e+03 1.823892584519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81351695e+00 -1.21518903e+00 -4.84358274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000865542 -0.025266370 0.008014752 -0.003930876 0.007027316 0.001874566 0.011565924 0.006510532 -0.001345103 -0.001613024 -0.012070154 -0.005315033 -0.076388571 0.023826526 0.011559094 0.011760246 0.007186608 0.001441355 -0.010833093 0.008033249 -0.004786599 -0.008378903 0.001505349 0.003791382 0.005135773 -0.005903579 -0.001804252 -0.021679548 -0.018401707 0.004419905 -0.005270718 -0.007689400 -0.004222844 -0.000301351 0.003650918 0.002875858 0.019876314 0.024447450 -0.004646589 0.003308457 -0.007840966 -0.004948819 0.006330463 0.008609055 0.003042554 0.011325017 -0.000428709 -0.002036768 -0.015363579 0.004908350 0.003083237 -0.008011180 0.014757147 0.002395087 0.055668422 -0.020582097 -0.008091268 0.014276613 -0.000173591 -0.001852179 -0.002284870 0.005125763 -0.002306373 0.006923894 0.002250654 0.001206107 -0.001836055 -0.001024397 0.000291007 -0.002598446 0.004394605 0.003147681 0.001792888 -0.003425214 -0.001787288 0.002745958 0.003217235 0.001191594 0.004421484 -0.000189549 -0.000595157 -0.005757889 -0.009626852 0.001029380 0.005495036 -0.000236461 -0.006954927 0.008142358 0.000168869 0.001778428 0.007877053 0.002194532 -0.002619229 -0.003681242 -0.007536070 0.000796960 -0.005745134 -0.004155949 -0.004043798 -0.003836962 -0.003263095 0.005417280 0.076388571 0.012373148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.829358740408 -954.829811959448 -0.000453219040 -954.829808196899 0.000003762548 -954.829813930708 -0.000005733808 -954.830042290583 -0.000228359875 -954.830039872417 0.000002418165 -954.830042881148 -0.000003008731 -954.830042835592 0.000000045557 -954.830042908592 -0.000000073001 -954.830042914358 -0.000000005765 -954.830042914623 -0.000000000266 -954.830042914707 -0.000000000084 -954.830042914699 0.000000000009 -954.830042915 13 9.503917718679e+02 -5.164686133632e+03 1.792567925760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836782 -18.817963 -18.812779 -18.781320 -18.758729 -10.025857 -10.008062 -9.999736 -9.985300 -9.978753 -9.967991 -9.965007 -9.953516 -9.925815 -9.924247 -9.914330 -9.913585 -9.912980 -9.912662 -9.909818 -1.018417 -1.006707 -0.992840 -0.964831 -0.945445 -0.783723 -0.759375 -0.735648 -0.699357 -0.687041 -0.680860 -0.658231 -0.627173 -0.600568 -0.565579 -0.554026 -0.541219 -0.529165 -0.519409 -0.502124 -0.475980 -0.469479 -0.456450 -0.447830 -0.429740 -0.425436 -0.420835 -0.414253 -0.402060 -0.400534 -0.397639 -0.389838 -0.379355 -0.373798 -0.365896 -0.354260 -0.344211 -0.337164 -0.331218 -0.327304 -0.322212 -0.311781 -0.305192 -0.301829 -0.296583 -0.281501 -0.237388 -0.233180 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13277 0.85888 0.97938 0.97548 1.07131 1.30105 0.92303 0.32064 0.44116 0.27928 1.13231 0.85940 0.94320 0.90402 1.16417 0.98992 1.27899 0.36326 0.18065 0.45920 1.13246 0.85918 0.95521 0.92078 1.00192 1.17023 1.22393 0.22277 0.37641 0.44183 1.13232 0.85937 0.94527 0.89841 1.18133 0.97022 1.28320 0.38456 0.15298 0.45768 1.13254 0.85913 0.98104 0.84674 1.06641 1.25878 1.04726 0.24914 0.39582 0.35865 1.17440 0.81387 0.75431 0.65288 0.87268 0.96312 0.73645 0.02040 0.18345 0.09304 1.17436 0.81385 0.75181 0.65871 0.87427 0.97675 0.73876 -0.00604 0.19679 0.08136 1.17438 0.81396 0.75731 0.39892 0.86985 0.89206 0.83526 -0.07980 -0.16292 0.03851 1.17441 0.81390 0.77103 0.32078 0.93401 0.76950 0.82879 -0.02814 -0.06616 0.16009 1.17429 0.81392 0.75479 0.37536 0.83471 0.85037 0.89257 -0.04749 -0.00461 0.20359 1.17438 0.81404 0.75134 0.56494 0.89358 0.88352 0.83760 0.13364 0.09992 0.21533 1.17439 0.81405 0.75161 0.55425 0.87665 0.91044 0.82373 0.10957 0.21014 0.18343 1.17444 0.81387 0.77605 0.32530 0.88051 0.83862 0.81929 0.02182 -0.06554 0.17622 1.17442 0.81413 0.75496 0.52723 0.87554 0.90727 0.82062 0.03217 0.17640 0.15141 1.17442 0.81415 0.75551 0.52516 0.88461 0.89075 0.82801 0.12084 0.03078 0.20369 1.17443 0.81417 0.75614 0.53080 0.89223 0.88983 0.81823 0.15834 0.06071 0.14303 1.17420 0.81420 0.73796 0.53194 0.89179 0.91296 0.86705 0.08983 0.17223 0.27788 1.17438 0.81425 0.75409 0.68787 0.81438 0.82508 0.98459 0.11093 0.13067 0.19866 1.17464 0.81393 0.80034 0.24577 0.81605 0.85765 0.76810 0.06857 0.15787 0.15362 1.17437 0.81429 0.75141 0.69203 0.95980 0.70186 0.96842 0.19743 0.07212 0.18211 0.51155 0.22680 0.51020 0.18784 0.51230 0.22466 0.51538 0.24930 0.51599 0.25716 0.51589 0.25595 0.51573 0.25414 0.50700 0.21673 0.51081 0.24902 0.50927 0.22936 0.51328 0.25487 0.51197 0.23547 0.51037 0.25265 0.51031 0.25143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.282983 -0.275112 -0.304734 -0.265337 -0.195515 -0.264584 -0.260619 0.462483 0.321766 0.152505 -0.368298 -0.408263 0.239426 -0.234162 -0.227912 -0.237899 -0.470044 -0.494903 0.143457 -0.513831 0.261652 0.301954 0.263034 0.235319 0.226844 0.228157 0.230128 0.276269 0.240175 0.261370 0.231854 0.252557 0.236983 0.238264 0.00000 1.16006398e+00 -1.37766361e+00 -2.95937624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9486 -3.5017 -0.7522 4.6391 -132.2196 -90.8386 -123.5398 10.8117 -14.6240 4.0098 -16.6870 24.6941 -8.0071 10.8117 -14.6240 4.0098 156.1393 -28.0543 72.4741 -39.2355 -78.8129 49.4906 -12.2950 -10.7127 27.6075 -37.9104 -7749.7406 -1557.3415 -660.8223 441.3939 -812.1186 287.1341 -37.6007 -332.5108 -87.1117 -1357.8458 -1381.4493 -408.9751 40.3981 -86.9834 129.1746 0 -954.8300429 5.616E-9 3.934E-5 -12.4063412,18.3594273,-5.9530861,8.0382551,-10.8725673,2.9811806 C01 [X(C15H14O5)] 1.160064 -1.3776636 -0.2959376 @ -0.000087178 -0.000017335 -0.000157528 -0.000051389 0.000103586 0.000014957 0.000010588 0.000008158 0.000040852 0.000011872 -0.000018676 0.000005600 -0.000039512 -0.000004488 -0.000015824 0.000116171 0.000085067 -0.000032027 0.000017977 -0.000056136 0.000141049 -0.000064598 -0.000030292 0.000035606 0.000066534 0.000034246 0.000005240 0.000013052 -0.000032392 -0.000036105 0.000027086 -0.000031584 0.000015221 -0.000005893 0.000016996 -0.000011014 -0.000080456 -0.000023434 -0.000000263 -0.000020427 0.000004527 0.000003234 0.000012879 -0.000005573 0.000000457 0.000015878 0.000005294 -0.000005696 0.000063523 -0.000040421 -0.000033511 0.000026789 -0.000133051 0.000021105 0.000030699 0.000049813 -0.000006355 0.000000004 0.000030005 0.000015225 -0.000035577 -0.000009606 0.000012562 -0.000002135 0.000006257 -0.000000598 -0.000010963 0.000010111 0.000000801 0.000001059 0.000000162 -0.000000933 0.000004084 -0.000001381 0.000009127 0.000001869 0.000002086 0.000002083 0.000001024 -0.000005670 0.000009103 -0.000020990 -0.000005277 0.000018342 0.000006858 0.000016979 0.000009162 0.000010357 0.000021285 -0.000043460 -0.000018076 0.000025676 -0.000015434 0.000002400 0.000000115 -0.000002848 0.000000176 -0.000004001 -0.000006277 -0.000003688 -0.000001049 0.000008146 260.15749999999986 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286996 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21811.inp" -scrdir="/scratch/" chk=000286996-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 000286996 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000048 0.095578 0.029696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.963173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.8963736243 228 536 228 72 72 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924940 0.000000 4.910265 2.945186 0.000000 4.048179 4.473688 3.633996 0.000000 7.147892 5.281538 2.363151 4.867161 0.000000 1.509298 2.810105 5.040164 4.368680 7.333751 0.000000 1.524119 2.374630 3.822166 2.959072 6.026301 1.513576 0.000000 2.567384 4.254494 6.271846 4.941659 8.471136 1.495029 2.619462 0.000000 2.561068 1.381006 2.449457 3.094023 4.764693 2.614891 1.486090 3.924153 0.000000 3.698989 2.464636 1.422102 2.478704 3.516317 3.869348 2.511400 5.021889 1.383695 0.000000 2.951773 5.257381 6.959124 4.893130 9.040822 2.535531 3.200812 1.418356 4.671075 5.593261 0.000000 3.848516 4.946964 7.051377 6.017141 9.226353 2.519144 3.745895 1.418043 4.830661 5.926677 2.448230 0.000000 4.349711 3.862206 2.326243 1.376612 3.541691 4.621665 3.140142 5.497530 2.593388 1.465444 5.754950 6.480048 0.000000 4.354270 6.583307 8.221390 5.921224 10.230450 3.828050 4.545994 2.453270 5.997712 6.855993 1.410984 2.823993 6.894618 0.000000 5.008079 6.339565 8.298538 6.876634 10.392696 3.819560 4.945264 2.455810 6.122915 7.129508 2.827132 1.412601 7.508235 2.446942 0.000000 5.215078 7.048206 8.823397 6.836820 10.854985 4.333257 5.273386 2.838392 6.622196 7.537465 2.450839 2.449228 7.692950 1.415475 1.414180 0.000000 5.667289 4.766497 2.350597 2.496678 2.483564 5.938157 4.474745 6.845767 3.683680 2.328763 7.126983 7.759817 1.387217 8.231821 8.782774 8.997192 0.000000 4.211886 1.483218 2.787085 5.373452 4.825636 4.269609 3.767848 5.723270 2.507460 3.014951 6.723916 6.351489 4.461557 8.060826 7.754349 8.515462 5.009327 0.000000 6.003453 4.394160 1.485283 3.665813 1.241687 6.205989 4.848354 7.306567 3.674503 2.351702 7.822215 8.122144 2.316451 9.011942 9.271440 9.676315 1.454980 4.232247 0.000000 5.352980 5.937299 4.728543 1.475873 5.390495 5.708793 4.371529 6.073680 4.560850 3.797229 5.781679 7.119471 2.421340 6.600677 7.795718 7.565252 2.914183 6.763164 4.335412 0.000000 2.181662 2.425911 5.073368 5.141515 7.417794 1.097217 2.223423 2.217613 2.779226 4.130520 3.468358 2.739386 5.145014 4.650979 4.139290 4.923165 6.362242 3.769309 6.387213 6.549029 0.000000 2.197720 3.349172 4.117294 2.178111 6.083116 2.242930 1.092538 2.814706 2.192909 2.704541 2.991116 3.981786 2.784180 4.216765 4.967734 5.066498 4.166025 4.667428 4.852675 3.467480 3.147504 0.000000 2.561449 5.193036 6.698702 4.403171 8.719687 2.736238 3.004758 2.171011 4.475502 5.298668 1.095870 3.435207 5.345414 2.185870 3.922457 3.448844 6.716182 6.601468 7.486574 5.236890 3.770322 2.686614 0.000000 4.183083 4.632656 6.866129 6.404426 9.051739 2.724580 3.972152 2.181053 4.770637 5.904636 3.442647 1.097091 6.648856 3.921060 2.178345 3.442580 7.853131 5.923809 8.026998 7.604964 2.512813 4.409245 4.339583 0.000000 4.984772 7.414331 8.883209 6.245899 10.802111 4.708546 5.250078 3.444919 6.724054 7.482370 2.175183 3.919766 7.354430 1.095849 3.439986 2.179560 8.667352 8.879598 9.568449 6.725496 5.603090 4.782554 2.518826 5.016797 0.000000 5.975272 7.023557 9.004801 7.788409 11.068232 4.694194 5.852915 3.446723 6.917701 7.918795 3.922832 2.176449 8.348890 3.441190 1.095712 2.180011 9.574545 8.377381 9.993760 8.701173 4.835969 5.922927 5.018059 2.505280 4.347028 0.000000 6.281708 8.135168 9.851231 7.725632 11.830056 5.428959 6.341154 3.934102 7.691275 8.563469 3.443692 3.442255 8.642217 2.182639 2.180540 1.095712 9.921681 9.600791 10.653576 8.331686 6.000402 6.069491 4.356204 4.347551 2.512569 2.512422 0.000000 6.541576 5.843105 3.390784 2.943246 2.897606 6.844141 5.370195 7.638404 4.717224 3.390386 7.784987 8.560250 2.233119 8.801910 9.491273 9.602918 1.086998 6.083831 2.233125 2.794201 7.344802 4.909600 7.333558 8.720794 9.141055 10.288127 10.470317 0.000000 4.340723 2.131371 2.702191 5.276844 4.546884 4.751149 4.036155 6.236996 2.770340 3.016175 7.070817 7.042668 4.328731 8.455581 8.433437 9.063247 4.770771 1.102517 3.993620 6.589208 4.422129 4.847952 6.778848 6.738889 9.181584 9.142104 10.156244 5.799540 0.000000 5.015332 2.137688 2.416437 5.511191 4.198667 4.885326 4.287944 6.259626 2.900652 3.044984 7.301835 6.768902 4.436415 8.589313 8.141783 8.962759 4.754347 1.099810 3.774613 6.829086 4.396191 5.066042 7.245262 6.268434 9.432091 8.694362 10.026695 5.801669 1.798774 0.000000 4.554358 2.048355 3.876502 6.338679 5.837448 4.535211 4.375151 5.959346 3.336283 4.056901 7.051592 6.460412 5.511268 8.360365 7.870551 8.723289 6.106937 1.099788 5.313441 7.760764 3.818891 5.377573 7.004137 5.924765 9.225309 8.422479 9.801644 7.182792 1.812569 1.818168 0.000000 5.344694 6.422701 5.624077 2.057896 6.465199 5.704889 4.534321 5.830114 5.049973 4.535435 5.300746 6.892105 3.299884 5.964256 7.410924 6.997839 3.982261 7.402618 5.376091 1.098562 6.656094 3.510970 4.722675 7.517448 5.946357 8.346201 7.686434 3.888489 7.265436 7.568125 8.336855 0.000000 6.110734 6.362520 4.877052 2.128746 5.241531 6.250601 4.949753 6.558911 5.013651 4.125629 6.366152 7.448703 2.729516 7.091295 8.072985 7.911250 2.890776 7.137993 4.297089 1.105251 7.028009 4.062280 5.970068 7.867795 7.261267 8.892350 8.630037 2.565595 7.056504 7.040578 8.162937 1.809590 0.000000 5.814262 6.338431 4.868324 2.127832 5.239540 6.385939 4.975347 6.885495 5.003048 4.114218 6.571335 8.014342 2.724098 7.453135 8.748799 8.498607 2.889844 6.994864 4.293064 1.105068 7.193686 4.183507 5.902943 8.484528 7.523725 9.685462 9.280999 2.571789 6.650775 7.083581 8.016268 1.809273 1.813192 0.000000 C15H14O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:20,18,16,14,15,11,12,17,8,13,19,6,10,9,7,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.1/rA:34OOOOO1CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s7;s3s9;s8;s8;s4s10;s11;s12;s14s15;s13;s2;s3s5s17;s4;s6;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034179 0.1721062 0.1456479 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= 11026 NPrTT= 57078 LenC2= 9480 LenP2D= 30272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -954.551741178197 -954.373247965013 0.178493213184 -954.663648628491 -0.290400663479 -954.729324199191 -0.065675570700 -954.813110493717 -0.083786294525 -954.825516809958 -0.012406316242 -954.829168455077 -0.003651645119 -954.829734481762 -0.000566026685 -954.829787034191 -0.000052552428 -954.829792555019 -0.000005520828 -954.829980881430 -0.000188326411 -954.829981146480 -0.000000265049 -954.829980997133 0.000000149346 -954.829981551094 -0.000000553960 -954.829981620126 -0.000000069032 -954.829981623510 -0.000000003384 -954.829981623722 -0.000000000212 -954.829981623757 -0.000000000035 -954.829981623793 -0.000000000036 -954.829981624 19 9.503921585884e+02 -5.164686842462e+03 1.792568328625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789249. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.00D+03 2.58D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.74D+02 6.14D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.84D+00 1.73D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.77D-04 2.22D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.85D-07 6.95D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.03D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.75D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.132 3.869 188.561 -4.270 9.891 118.398 601.822 53.483 366.009 -46.236 18.043 237.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406S 2018-04-15T22:38:15.000+02:00 -18.83678 -18.81794 -18.81278 -18.78133 -18.75873 -10.02585 -10.00805 -9.99972 -9.98529 -9.97876 -9.96799 -9.96500 -9.95351 -9.92580 -9.92424 -9.91432 -9.91358 -9.91297 -9.91265 -9.90981 -1.01842 -1.00670 -0.99283 -0.96483 -0.94544 -0.78370 -0.75937 -0.73564 -0.69936 -0.68704 -0.68086 -0.65823 -0.62717 -0.60057 -0.56558 -0.55402 -0.54122 -0.52916 -0.51941 -0.50212 -0.47597 -0.46947 -0.45644 -0.44783 -0.42974 -0.42543 -0.42083 -0.41425 -0.40206 -0.40053 -0.39764 -0.38984 -0.37936 -0.37380 -0.36590 -0.35426 -0.34421 -0.33716 -0.33122 -0.32730 -0.32221 -0.31178 -0.30519 -0.30183 -0.29658 -0.28149 -0.23738 -0.23318 -0.23261 -0.22914 -0.21902 -0.19870 -0.10422 -0.05094 -0.04441 -0.00702 0.00432 0.01624 0.02754 0.04694 0.06082 0.06589 0.07792 0.09348 0.09852 0.10440 0.11390 0.11995 0.12559 0.12703 0.13380 0.13705 0.13979 0.14508 0.15376 0.16044 0.16516 0.17398 0.17972 0.18154 0.19067 0.19931 0.20571 0.20969 0.21688 0.22431 0.22960 0.23727 0.24345 0.25689 0.26439 0.26728 0.26974 0.27575 0.28201 0.28826 0.29543 0.30102 0.31564 0.31955 0.32446 0.32884 0.33469 0.34143 0.34346 0.35372 0.36035 0.36318 0.36646 0.37528 0.37913 0.38449 0.38989 0.39685 0.40541 0.40783 0.41362 0.41870 0.43120 0.43956 0.44193 0.44815 0.46237 0.47053 0.48383 0.48747 0.49499 0.51390 0.51812 0.56483 0.57243 0.59017 0.60589 0.61387 0.62188 0.63325 0.64488 0.65814 0.69641 0.71037 0.72302 0.73972 0.74111 0.74230 0.77377 0.78199 0.79036 0.80039 0.81839 0.83958 0.84780 0.85378 0.85511 0.87411 0.90279 0.91162 0.92017 0.93321 0.95996 0.96825 0.98717 1.00172 1.01555 1.02798 1.03794 1.05588 1.06900 1.07723 1.08596 1.09248 1.11661 1.14610 1.15107 1.17418 1.19890 1.22144 1.25181 1.28086 1.29509 1.31658 1.37700 1.44514 1.48704 1.65718 1.68598 1.72031 1.76525 1.77970 22.24772 22.35428 22.44252 22.48107 22.50326 22.51548 22.53843 22.54787 22.59174 22.62890 22.67211 22.67760 22.68044 22.72268 22.76959 41.50042 41.50399 41.52956 41.53515 41.55512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.282950 -0.275124 -0.304754 -0.265385 -0.195547 -0.264613 -0.260693 0.462537 0.321861 0.152493 -0.368234 -0.408349 0.239499 -0.234140 -0.227900 -0.237907 -0.470116 -0.494994 0.143550 -0.513749 0.261636 0.301961 0.263015 0.235351 0.226833 0.228138 0.230119 0.276271 0.240183 0.261370 0.231872 0.252534 0.236969 0.238262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.282950 -0.275124 -0.304754 -0.265385 -0.195547 -0.002977 0.041268 0.462537 0.321861 0.152493 -0.105219 -0.172998 0.239499 -0.007307 0.000238 -0.007788 -0.193845 0.238431 0.143550 0.214017 0.00000 -1.26894999e+00 1.29771267e+00 -1.92914731e-01 2.92132288e+02 3.86880937e+00 1.88560726e+02 -4.27011370e+00 9.89073615e+00 1.18398151e+02 -14.5854 -6.5470 -0.0008 -0.0005 -0.0003 2.6522 19.0494 26.6942 33.6145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3946 26.6387 33.5282 54.3276 78.8303 103.4711 113.6831 143.3387 146.7140 160.9950 177.2877 180.7615 197.1635 206.2809 218.0824 272.3394 281.6854 334.5828 386.9478 401.5708 402.9877 422.6756 465.2980 519.3298 552.4456 569.9987 611.1700 616.0065 632.5890 655.4322 662.3525 675.0733 702.4817 724.7319 739.4506 762.9235 781.2353 789.1830 799.1817 828.9144 855.1643 917.8088 926.2862 947.1630 978.0036 988.8868 996.7503 1023.7737 1041.3105 1057.1340 1065.9929 1083.7837 1090.6408 1107.1794 1113.8203 1135.2883 1152.0608 1163.7709 1172.7886 1181.9898 1185.9317 1211.0887 1232.6454 1279.2519 1305.1583 1328.9108 1364.5719 1385.1842 1399.7667 1429.6864 1439.9550 1442.7655 1455.1014 1460.0293 1462.9520 1467.4472 1485.6020 1561.0156 1592.1766 1615.1728 1629.3704 1720.1936 2983.7709 3012.6057 3082.6736 3114.0550 3120.1629 3126.5847 3127.7982 3139.9089 3146.3568 3147.6644 3150.8899 3164.9205 3165.5854 3243.6934 3.9586 6.4639 5.2867 3.4200 4.9088 3.4273 6.1040 2.1907 3.8424 1.8365 1.9235 3.9831 3.4310 5.5185 2.0658 5.1642 4.6906 4.6829 6.3589 4.6549 2.9725 8.0403 7.5776 3.3546 8.4922 7.2319 7.2494 7.3311 8.3557 7.5432 4.4090 3.3099 2.0573 3.4733 6.6537 2.7439 8.0446 1.6802 4.3051 4.8081 1.2510 2.4838 2.3285 7.6224 1.3864 6.0106 1.3175 2.3166 3.4754 2.9201 1.5004 1.4257 1.3706 1.2477 1.2545 3.1460 1.3043 1.8238 1.0606 2.1453 1.3750 2.3934 1.6197 3.7287 1.5228 1.3048 3.5327 6.0974 2.6009 1.3238 1.2001 2.1948 1.0507 1.0554 1.0496 1.0523 2.4340 6.3644 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