Gaussian 09 GINC-KIMIK2027 CBGUSER 000240308 EM64L-G09RevD.01 1-Feb-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 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3871.inp" -scrdir="/scratch/" chk=000240308.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240308 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 16 16 16 16 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 12 14 13 15 12 13 7 9 10 16 8 9 11 17 8 12 18 13 19 20 21 11 22 23 24 25 26 27 28 29 1.3805 1.452 1.3772 1.4535 1.206 1.2079 1.5738 1.5611 1.5316 1.0945 1.5743 1.5617 1.5323 1.0929 1.5653 1.5114 1.1176 1.5123 1.119 1.1016 1.0955 1.3462 1.071 1.071 1.0954 1.0943 1.0942 1.0939 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 20 5 5 11 6 6 10 1 1 3 2 2 4 1 1 1 24 24 25 2 2 2 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 10 16 10 16 16 9 11 17 11 17 17 8 12 18 12 18 18 7 13 19 13 19 19 6 20 21 20 21 21 11 22 22 10 23 23 3 7 7 4 8 8 24 25 26 25 26 26 27 28 29 28 29 29 116.907 116.7614 101.0187 105.2426 114.381 100.2132 116.7872 116.979 100.9701 105.3243 114.6371 100.1712 117.0916 116.4433 102.9897 110.755 110.4549 116.2528 108.9848 107.3473 102.8857 111.3386 110.2529 117.1251 108.966 106.231 93.268 113.8562 113.8288 114.0165 113.8794 107.6986 107.5313 122.4002 130.0672 107.5742 122.3183 130.1061 121.7717 108.1677 129.9332 121.5319 111.5798 126.8476 102.511 109.7686 109.3225 112.046 112.089 110.7718 108.7313 102.53 110.2801 112.1062 110.7397 112.1184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 12 12 12 15 15 13 13 13 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 9 9 16 16 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 9 9 17 17 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 6 6 7 7 19 19 5 5 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 3 7 24 25 26 4 8 27 28 29 8 12 18 8 12 18 8 12 18 6 20 21 6 20 21 6 20 21 11 22 11 22 11 22 7 13 19 7 13 19 7 13 19 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 23 6 23 3.2309 179.5088 175.853 56.6236 -65.0696 1.7658 179.5962 -74.1998 166.9563 47.3971 36.2911 -88.6597 152.5462 -67.6124 167.4368 48.6427 162.6149 37.6641 -81.13 -57.3986 60.7003 -175.334 50.4942 168.5932 -67.4411 177.8918 -64.0093 59.9564 70.6992 -108.9454 -33.8008 146.5546 -161.0708 19.2846 -36.5854 89.6786 -152.6756 67.2789 -166.457 -48.8112 -163.4016 -37.1375 80.5082 57.5265 -60.4388 175.4197 -50.4288 -168.3942 67.4643 -177.2955 64.7392 -59.4023 -70.7786 108.8339 33.6768 -146.7107 160.9761 -19.4114 0.187 -122.2657 117.1947 121.4708 -0.9818 -121.5214 -117.1124 120.4349 -0.1046 -174.6234 1.2492 68.3162 -115.8112 -53.9655 121.907 -60.2765 117.4126 57.7017 -124.6093 179.6708 -2.6402 0.0627 -179.5091 179.6706 0.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6670 LenP2D= 22780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.38D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00518 0.00588 0.00940 0.00997 0.01021 0.01578 0.01720 0.01942 0.01975 0.02202 0.02681 0.03323 0.03781 0.04032 0.04150 0.04445 0.04655 0.04768 0.04851 0.05303 0.05338 0.05532 0.05822 0.06069 0.06717 0.07874 0.09425 0.09719 0.10174 0.10190 0.10466 0.10643 0.11465 0.11824 0.13545 0.15047 0.15785 0.15988 0.16002 0.16032 0.16036 0.16091 0.16604 0.17220 0.22042 0.22582 0.23551 0.24246 0.24907 0.25004 0.25376 0.25405 0.25923 0.26753 0.26948 0.28370 0.29295 0.31282 0.31757 0.32217 0.33194 0.34117 0.34185 0.34205 0.34261 0.34309 0.34322 0.34350 0.34459 0.34924 0.35223 0.37115 0.37383 0.38067 0.38636 0.47904 0.49759 0.50324 0.87080 1.01339 RFO step: Lambda=-1.65668138D-07. 1 2 3 0.00136178 0.00000267 0.00000000 0.00000262 0.00000031 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64476 2.80072 2.64441 2.80045 2.36252 2.36649 2.98295 2.94671 2.89884 2.07557 3.02622 2.94658 2.89883 2.07892 3.00507 2.88093 2.08811 2.87249 2.08081 2.08039 2.08318 2.58055 2.06615 2.06590 2.07663 2.08498 2.08463 2.08429 2.07691 2.08474 2.01849 2.02036 1.75509 1.84867 1.97545 1.75784 2.04429 2.04591 1.76733 1.83095 1.97949 1.75866 2.05717 2.03390 1.80140 1.95624 1.94386 2.02397 1.88589 1.85325 1.77406 1.96220 1.91632 2.06053 1.92073 1.82977 1.63518 1.97924 1.96056 1.98591 1.95772 1.92982 1.87343 2.18024 2.22591 1.87007 2.17742 2.23134 2.14456 1.91887 2.21813 2.13520 1.96931 2.17738 1.82934 1.92352 1.92417 1.94309 1.94023 1.90285 1.92306 1.82830 1.92364 1.94072 1.90266 1.94478 0.04425 3.12851 3.11956 1.02713 -1.07425 0.02799 3.11720 -1.10019 3.09421 1.00032 0.66387 -1.52638 2.68331 -1.15948 2.93346 0.85996 2.85886 0.66861 -1.40489 -1.02519 1.03293 -3.04632 0.87057 2.92868 -1.15056 3.11021 -1.11486 1.08908 1.24352 -1.81265 -0.57781 2.64920 -2.81641 0.41060 -0.61230 1.60781 -2.64564 1.21124 -2.85184 -0.82210 -2.83361 -0.61351 1.41623 1.00746 -1.04512 3.03099 -0.87310 -2.92568 1.15043 -3.10614 1.12446 -1.08262 -1.24730 1.80074 0.58269 -2.65246 2.83083 -0.40431 -0.03117 -2.18583 1.99895 2.11468 -0.03999 -2.13839 -2.09158 2.03693 -0.06146 -3.07023 0.01100 1.15068 -2.05128 -0.94400 2.13722 -1.16884 1.91888 0.88837 -2.30709 3.03332 -0.16214 -0.00286 -3.04711 3.05040 0.00615 0.00008 -0.00007 -0.00001 -0.00004 -0.00005 -0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00012 -0.00007 0.00006 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00007 0.00001 -0.00008 -0.00002 0.00006 0.00001 -0.00013 0.00003 0.00000 0.00013 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00004 -0.00001 0.00008 0.00008 -0.00006 0.00002 0.00004 0.00004 -0.00004 0.00007 -0.00013 -0.00002 -0.00003 -0.00004 -0.00001 0.00009 0.00002 0.00005 -0.00003 0.00005 -0.00007 0.00010 -0.00008 -0.00002 0.00002 0.00005 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2.06612 2.06586 2.07665 2.08502 2.08465 2.08429 2.07691 2.08477 2.01837 2.02026 1.75523 1.84831 1.97544 1.75800 2.04449 2.04580 1.76742 1.83119 1.97971 1.75840 2.05710 2.03371 1.80124 1.95613 1.94399 2.02422 1.88611 1.85295 1.77423 1.96245 1.91654 2.06013 1.92066 1.82966 1.63519 1.97938 1.96060 1.98577 1.95759 1.92990 1.87338 2.18003 2.22622 1.87009 2.17708 2.23159 2.14437 1.91882 2.21838 2.13515 1.96923 2.17756 1.82941 1.92367 1.92431 1.94297 1.94016 1.90271 1.92324 1.82835 1.92360 1.94074 1.90260 1.94464 0.04376 3.12833 3.12075 1.02836 -1.07302 0.02808 3.11827 -1.09805 3.09620 1.00246 0.66369 -1.52669 2.68335 -1.15977 2.93302 0.85989 2.85901 0.66862 -1.40452 -1.02503 1.03297 -3.04602 0.87042 2.92843 -1.15057 3.11018 -1.11500 1.08918 1.24452 -1.81224 -0.57693 2.64950 -2.81583 0.41060 -0.61232 1.60754 -2.64576 1.21103 -2.85229 -0.82240 -2.83374 -0.61387 1.41601 1.00731 -1.04539 3.03085 -0.87344 -2.92614 1.15010 -3.10599 1.12450 -1.08244 -1.24638 1.80085 0.58367 -2.65228 2.83141 -0.40455 -0.03108 -2.18595 1.99934 2.11467 -0.04020 -2.13810 -2.09166 2.03665 -0.06124 -3.07042 0.01113 1.15060 -2.05104 -0.94430 2.13725 -1.16691 1.92181 0.89043 -2.30403 3.03493 -0.15953 -0.00399 -3.04736 3.04984 0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.008289 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.320468e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 12 14 13 15 12 13 7 9 10 16 8 9 11 17 8 12 18 13 19 20 21 11 22 23 24 25 26 27 28 29 1.3995 1.4821 1.3994 1.4819 1.2502 1.2523 1.5785 1.5593 1.534 1.0983 1.6014 1.5593 1.534 1.1001 1.5902 1.5245 1.105 1.5201 1.1011 1.1009 1.1024 1.3656 1.0934 1.0932 1.0989 1.1033 1.1031 1.103 1.0991 1.1032 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 13 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 20 5 5 11 6 6 10 1 1 3 2 2 4 1 1 1 24 24 25 2 2 2 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 10 16 10 16 16 9 11 17 11 17 17 8 12 18 12 18 18 7 13 19 13 19 19 6 20 21 20 21 21 11 22 22 10 23 23 3 7 7 4 8 8 24 25 26 25 26 26 27 28 29 28 29 29 115.6509 115.7581 100.5591 105.9211 113.1852 100.7169 117.1291 117.2222 101.2608 104.906 113.4164 100.7639 117.867 116.5336 103.2124 112.0841 111.3748 115.9649 108.0538 106.1835 101.6464 112.4259 109.797 118.0596 110.0499 104.8382 93.6889 113.4023 112.3317 113.7843 112.1691 110.5708 107.3395 124.9187 127.5354 107.147 124.7568 127.8466 122.8741 109.9432 127.0894 122.3378 112.8329 124.7548 104.8136 110.2096 110.2469 111.3306 111.167 109.0255 110.1834 104.7541 110.2165 111.1948 109.0146 111.4274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 12 12 12 15 15 13 13 13 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 9 9 16 16 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 9 9 17 17 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 6 6 7 7 19 19 5 5 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 3 7 24 25 26 4 8 27 28 29 8 12 18 8 12 18 8 12 18 6 20 21 6 20 21 6 20 21 11 22 11 22 11 22 7 13 19 7 13 19 7 13 19 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 23 6 2.5352 179.2502 178.7375 58.8503 -61.5499 1.6036 178.6024 -63.0361 177.2852 57.3142 38.0371 -87.4549 153.7421 -66.4332 168.0748 49.2718 163.8006 38.3086 -80.4943 -58.739 59.1824 -174.5412 49.8798 167.8012 -65.9224 178.2021 -63.8765 62.3998 71.2486 -103.8573 -33.1063 151.7877 -161.3681 23.5259 -35.0821 92.1205 -151.584 69.399 -163.3984 -47.1029 -162.3541 -35.1515 81.144 57.7232 -59.8812 173.6627 -50.0249 -167.6293 65.9146 -177.9688 64.4268 -62.0293 -71.4651 103.1748 33.3855 -151.9746 162.1947 -23.1654 -1.7857 -125.239 114.5316 121.1622 -2.2911 -122.5204 -119.839 116.7077 -3.5217 -175.911 0.6303 65.9292 -117.5295 -54.0875 122.4537 -66.9696 109.9439 50.9001 -132.1863 173.7967 -9.2898 -0.164 -174.5864 174.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.233371 0.000000 2.261289 3.265857 0.000000 3.527559 2.257309 4.747019 0.000000 3.738727 3.686598 2.895484 4.761700 0.000000 4.412543 2.940220 4.264445 3.504714 2.270195 0.000000 2.343357 3.023390 2.465513 3.620689 1.573824 2.455187 0.000000 3.044658 2.390733 3.581143 2.436560 2.456570 1.574324 1.565345 0.000000 4.332790 2.942480 3.389525 4.357264 1.561066 1.561698 2.419297 2.419325 0.000000 4.790962 4.707011 4.367674 5.291058 1.531632 2.325021 2.467854 2.866098 2.372914 0.000000 5.118940 4.384151 4.988586 4.672044 2.323833 1.532298 2.862112 2.470122 2.373181 1.346160 0.000000 1.380511 2.858034 1.205981 3.850089 2.539129 3.612039 1.511411 2.612983 3.168841 3.816933 4.298616 0.000000 2.996672 1.377169 3.763386 1.207878 3.629326 2.549151 2.626011 1.512285 3.189931 4.310008 3.822884 2.923503 0.000000 1.452018 3.960658 2.686951 4.395014 4.948038 5.707884 3.708376 4.395236 5.450697 6.136768 6.515679 2.414217 4.031985 0.000000 4.027722 1.453479 4.173597 2.677036 5.104876 4.287479 4.396186 3.742849 4.278912 6.157168 5.775483 3.948098 2.410771 4.325115 0.000000 4.004764 4.331334 2.662502 5.631902 1.094475 3.320257 2.257635 3.445979 2.274822 2.250502 3.300054 2.705651 4.480824 5.015281 5.660951 0.000000 5.154236 3.064958 5.082738 3.458146 3.319730 1.092861 3.446755 2.259934 2.277669 3.295675 2.243593 4.466277 2.719817 6.377834 4.183693 4.328387 0.000000 2.527482 3.998113 3.145419 4.123943 2.226036 3.185698 1.117575 2.199430 3.378155 2.615015 3.148310 2.130868 3.350452 3.912703 5.313274 2.757941 4.184095 0.000000 3.454638 3.313971 4.448186 2.552119 3.188440 2.224929 2.200237 1.118999 3.378620 3.153175 2.616041 3.347331 2.117822 4.845588 4.523649 4.187366 2.754653 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-0.02842 -0.10469 -0.12292 -0.02801 0.02214 -0.00064 0.01970 0.00651 0.01627 0.01065 0.05599 0.01026 0.03031 -0.01021 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85931 0.94734 0.88847 0.99463 1.24654 1.20050 0.14794 0.45574 0.39426 1.13233 0.85932 0.94542 0.88843 1.12743 1.22593 1.09275 0.32648 0.43401 0.24920 1.13244 0.85921 0.97410 0.83154 1.28875 1.03629 1.08992 0.41374 0.32386 0.23963 1.13244 0.85921 0.97416 0.83011 1.14227 1.05761 1.21344 0.33071 0.29729 0.35531 1.17436 0.81407 0.72574 0.62863 0.84388 0.91933 0.84991 0.02840 0.21661 0.06175 1.17437 0.81406 0.72844 0.61812 0.83996 0.92574 0.84300 0.02952 0.25982 0.04588 1.17432 0.81394 0.72501 0.62463 0.85612 0.85647 0.91421 0.06938 0.07283 0.13808 1.17433 0.81394 0.72623 0.62332 0.85360 0.84156 0.92854 0.06242 0.00757 0.20398 1.17434 0.81410 0.72755 0.65183 0.95553 0.80696 0.88475 0.32191 0.06616 0.11944 1.17444 0.81404 0.75618 0.50560 0.85019 0.93870 0.80481 0.13956 0.06337 0.19508 1.17444 0.81405 0.75593 0.49756 0.85245 0.92467 0.81793 0.14629 0.03015 0.21415 1.17457 0.81376 0.80642 0.23674 0.87401 0.77200 0.82258 0.05818 0.15792 0.08958 1.17456 0.81376 0.80582 0.23675 0.85970 0.81781 0.79343 0.11431 0.12273 0.05778 1.17433 0.81430 0.75324 0.66523 0.72065 0.95478 0.97505 0.08509 0.18033 0.18711 1.17433 0.81429 0.75330 0.66381 0.79222 0.91448 0.94177 0.11198 0.15947 0.17994 0.51766 0.20630 0.52081 0.21521 0.50722 0.20555 0.50746 0.21603 0.51141 0.21229 0.51719 0.23566 0.52292 0.22147 0.52282 0.22217 0.51467 0.24962 0.51451 0.25138 0.51421 0.24620 0.51482 0.24577 0.51480 0.25052 0.51228 0.24631 -0.2679 -0.1685 0.4169 0.5234 -76.3717 -88.4949 -90.9241 2.1055 -4.8532 10.3118 8.8919 -3.2313 -5.6605 2.1055 -4.8532 10.3118 -32.2755 -6.7336 -4.6146 9.3428 -10.0469 -4.2026 5.2168 4.2480 2.7122 -18.8766 -1867.3565 -1130.4664 -499.4701 27.9667 -7.2877 8.8294 32.9109 11.3286 -15.3015 -471.9955 -403.1653 -292.8153 21.4030 -13.2914 -8.1501 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084187 0.000000 2.328343 3.278828 0.000000 3.687919 2.324050 4.972495 0.000000 3.800677 3.803685 2.909433 4.850749 0.000000 4.460386 3.084001 4.281909 3.518827 2.275012 0.000000 2.395501 3.041709 2.487159 3.722786 1.578509 2.474155 0.000000 3.085516 2.433026 3.633927 2.459492 2.483530 1.601407 1.590213 0.000000 4.359563 3.118131 3.374585 4.436191 1.559333 1.559261 2.413570 2.443565 0.000000 4.863842 4.828021 4.390126 5.316279 1.534002 2.335184 2.484616 2.886051 2.382080 0.000000 5.191755 4.511270 5.021308 4.647043 2.338067 1.533993 2.892581 2.486252 2.382827 1.365567 0.000000 1.399547 2.809249 1.250193 4.012093 2.573980 3.636598 1.524523 2.641169 3.177144 3.855808 4.341346 0.000000 3.014179 1.399362 3.867021 1.252290 3.694218 2.594675 2.667099 1.520057 3.263584 4.350926 3.846951 2.973338 0.000000 1.482077 3.802968 2.735219 4.631465 5.011043 5.767694 3.771868 4.464975 5.474697 6.218664 6.602852 2.439489 4.092235 0.000000 3.923118 1.481934 4.288432 2.727498 5.266705 4.431621 4.460847 3.796895 4.488235 6.302474 5.905980 3.978370 2.440644 4.197761 0.000000 4.055155 4.441248 2.655627 5.744384 1.098344 3.329421 2.250159 3.472139 2.280315 2.258533 3.322068 2.730244 4.551664 5.058933 5.835276 0.000000 5.184933 3.211807 5.096900 3.421887 3.334299 1.100115 3.465440 2.274867 2.290228 3.318492 2.251919 4.483566 2.744146 6.420782 4.319738 4.348565 0.000000 2.560208 3.961606 3.153753 4.174960 2.232509 3.208221 1.104979 2.199744 3.372987 2.650261 3.198135 2.117586 3.343643 3.967105 5.310040 2.749687 4.205786 0.000000 3.521165 3.320396 4.503445 2.521883 3.189569 2.229665 2.223029 1.101115 3.375195 3.145911 2.606124 3.378932 2.092916 4.951808 4.530360 4.189249 2.754266 2.311106 0.000000 4.025804 2.414460 2.868988 4.220371 2.237666 2.242285 2.654714 2.693950 1.100893 3.387664 3.390369 2.882722 3.011871 4.926923 3.661040 2.709937 2.729920 3.743300 3.769065 0.000000 5.425019 4.048492 4.193335 5.388401 2.225543 2.223449 3.426293 3.454090 1.102370 2.679692 2.678237 4.181600 4.265827 6.489999 5.312214 2.686511 2.693333 4.299434 4.292524 1.811081 0.000000 5.498304 5.852817 5.029903 6.251456 2.338527 3.406098 3.237704 3.835586 3.402001 1.093357 2.208957 4.539043 5.335026 6.829020 7.332881 2.690676 4.350650 3.090532 3.921983 4.388794 3.556585 0.000000 6.058147 5.325429 6.084319 5.082955 3.409370 2.336744 3.846923 3.230442 3.402517 2.211746 1.093226 5.332933 4.499629 7.504218 6.643598 4.356657 2.676840 3.983093 3.034903 4.391420 3.555786 2.702453 0.000000 2.058386 4.354364 3.800286 4.693254 5.837806 6.384479 4.451863 4.943435 6.304263 6.913762 7.200460 3.318423 4.436820 1.098903 4.555911 5.984397 6.972523 4.486860 5.239782 5.797977 7.360135 7.503410 8.014182 0.000000 2.131587 3.399624 2.717115 4.608312 5.212826 5.800586 4.127518 4.653080 5.387869 6.538335 6.831100 2.721882 4.035553 1.103325 3.530614 5.261423 6.334678 4.577303 5.303803 4.650358 6.352116 7.259210 7.769903 1.818507 0.000000 2.131914 4.648981 2.723085 5.633212 5.191005 6.332977 4.131277 5.125990 5.852489 6.432380 7.021734 2.741913 4.985414 1.103138 5.142516 5.012958 7.094289 4.221070 5.627922 5.352758 6.798689 6.914056 7.964090 1.816577 1.796600 0.000000 4.850278 2.130857 5.252810 2.739953 5.816039 4.566932 5.106766 4.147915 4.846761 6.676508 6.067146 4.875562 2.753327 5.239613 1.102960 6.498576 4.187304 5.953646 4.776177 4.120050 5.565616 7.742134 6.672458 5.517571 4.616866 6.211960 0.000000 4.310223 2.057576 4.180526 3.792450 5.510628 4.956380 4.894781 4.489878 4.676311 6.702248 6.438685 4.197325 3.318225 4.342016 1.099051 5.910350 4.894870 5.822497 5.353013 3.687235 5.391089 7.722897 7.261899 4.843639 3.470442 5.151620 1.816854 0.000000 3.662732 2.131451 4.532666 2.683182 5.786886 5.082879 4.727312 4.137766 5.245994 6.811815 6.467931 4.101897 2.712597 3.735156 1.103196 6.335489 5.058789 5.410909 4.702744 4.478216 6.165642 7.787761 7.179454 3.854596 3.131684 4.768432 1.796229 1.819571 0.000000 0.8459212 0.5604207 0.4245907 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6648 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.48D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.201241736812 -727.128603637166 0.072638099645 -727.402879064486 -0.274275427320 -727.417500091533 -0.014621027047 -727.501402987200 -0.083902895667 -727.505276606199 -0.003873618999 -727.505515613445 -0.000239007246 -727.505534212379 -0.000018598935 -727.505723757625 -0.000189545246 -727.505722369403 0.000001388222 -727.505724275359 -0.000001905955 -727.505724240412 0.000000034947 -727.505724293953 -0.000000053541 -727.505724295492 -0.000000001539 -727.505724295588 -0.000000000095 -727.505724295595 -0.000000000008 -727.505724296 16 7.248969997449e+02 -3.864944917066e+03 1.330813511702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05389708e-01 -6.62747512e-02 1.64004825e-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 8 8 8 8 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 0.002932221 0.010646158 -0.017224281 0.006863488 -0.012878339 0.011464479 -0.004409297 -0.030046553 0.061850265 -0.030817071 0.042262353 -0.044625955 0.004299278 0.004541585 0.001546821 0.005497790 -0.006731141 0.007142919 0.010881619 -0.012160998 0.001775258 0.000893550 0.008247611 -0.019546704 -0.007131002 -0.001118321 0.002278534 -0.007296715 -0.010721152 0.010337682 -0.005100565 0.014005572 0.006429784 0.008735905 0.023178568 -0.050476158 0.028439072 -0.033859730 0.022329242 -0.004340047 0.001552284 -0.005547917 -0.001807214 -0.002555611 0.006416487 -0.000908537 -0.002731725 0.000091361 -0.000175335 0.004778778 -0.000386913 -0.003417584 0.003619562 0.007136904 -0.003281780 0.000427687 0.010348257 -0.000680597 -0.000565990 -0.002927750 0.007211755 -0.000504772 -0.000927669 0.010806453 -0.008944131 -0.008586871 0.011224109 0.005598509 -0.010392636 -0.006568390 -0.001991835 0.000640230 -0.004704640 0.000159916 0.005217324 -0.003924064 -0.005709773 0.002148990 -0.002977450 0.006702371 0.001706028 -0.005036062 0.003073273 0.003725908 -0.005208890 0.001725842 -0.001943619 0.061850265 0.014603054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.518864944415 -727.518880440959 -0.000015496544 -727.518879269629 0.000001171330 -727.518880627517 -0.000001357888 -727.518880652938 -0.000000025421 -727.518880657130 -0.000000004192 -727.518880657577 -0.000000000447 -727.518880657553 0.000000000024 -727.518880657561 -0.000000000008 -727.518880658 9 7.240986976476e+02 -3.837293657546e+03 1.317521483060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809338 -18.806918 -18.760586 -18.759663 -10.028933 -10.028595 -9.953074 -9.951335 -9.931318 -9.930720 -9.920397 -9.912609 -9.904537 -9.903946 -9.891523 -1.010595 -1.005846 -0.930311 -0.929876 -0.815227 -0.714647 -0.686322 -0.653812 -0.650326 -0.634218 -0.575717 -0.530860 -0.503693 -0.495542 -0.479436 -0.470442 -0.451476 -0.438335 -0.432036 -0.415522 -0.411622 -0.407155 -0.398016 -0.380647 -0.374638 -0.364216 -0.349799 -0.346949 -0.329678 -0.318017 -0.312121 -0.307343 -0.304149 -0.299246 -0.292416 -0.287439 -0.259622 -0.256205 -0.230134 -0.225549 -0.215204 -0.058018 -0.039427 -0.028548 0.032765 0.045413 0.071834 0.091529 0.098191 0.104938 0.116032 0.120202 0.128709 0.131885 0.137249 0.141918 0.147439 0.154676 0.160192 0.165957 0.178735 0.179607 0.182645 0.189319 0.197199 0.205662 0.208670 0.215838 0.224323 0.229817 0.251757 0.257436 0.271678 0.274063 0.278785 0.288056 0.298463 0.300692 0.306871 0.317755 0.325700 0.335096 0.343575 0.350072 0.365238 0.376371 0.382055 0.392438 0.414775 0.418846 0.422871 0.440832 0.449138 0.458746 0.459040 0.472164 0.489881 0.503378 0.520609 0.531346 0.537658 0.556836 0.569404 0.600294 0.606581 0.637317 0.655410 0.665804 0.695745 0.725730 0.746432 0.753310 0.792259 0.809118 0.817650 0.830852 0.852437 0.864272 0.888506 0.907887 0.931334 0.941355 0.982445 1.005439 1.017003 1.025235 1.043164 1.067630 1.071334 1.079149 1.090670 1.098134 1.111241 1.140391 1.167252 1.183985 1.193670 1.224942 1.243360 1.300326 1.329578 1.372131 1.417291 1.564102 1.661490 1.707957 1.729713 1.783740 22.349924 22.472145 22.499416 22.503331 22.510906 22.575841 22.615498 22.650334 22.667249 22.687769 22.710103 41.508589 41.525267 41.545254 41.570604 29.115786 29.115769 29.116687 29.116893 15.956209 15.956439 15.958479 15.958425 15.956851 15.956526 15.958445 15.958028 15.954823 15.956882 15.956342 2.463184 2.514164 2.822728 2.826301 1.316967 1.549334 1.598874 1.620218 1.591790 1.500852 1.634999 1.604297 1.617978 1.663651 1.203948 1.354277 1.209683 1.236411 1.292100 1.406824 1.341814 2.003677 2.189723 1.293794 1.460071 1.425853 1.340495 1.548457 1.473141 1.441403 1.374704 1.819534 1.599300 1.777964 1.694877 1.493469 2.315054 2.318239 2.294839 2.365001 1.456776 2.204136 2.234630 1.610645 1.846955 1.983413 1.213676 1.307064 1.401787 1.337837 1.154274 1.161757 1.256967 1.346389 1.398061 1.281528 1.807094 1.328608 1.953548 1.445863 1.396808 1.444089 1.433375 1.523696 1.603798 1.773757 1.266292 1.825702 1.689794 1.463965 1.559414 1.441227 1.627188 1.768652 1.611269 1.650489 1.787101 1.654028 1.646440 1.764247 1.813114 1.623610 1.667974 1.737077 1.549867 1.826811 1.893105 1.738747 1.968219 2.299391 2.133071 2.031051 2.417178 2.056450 1.922445 2.177897 2.436217 3.047538 2.157602 2.216014 1.836538 2.148036 1.907199 1.644045 1.880590 2.117355 3.097348 2.476277 2.374123 2.580700 2.545975 2.498193 2.651096 2.530464 2.559416 2.715616 2.914998 2.909518 2.783239 2.730999 2.914840 2.814686 2.972167 2.938294 2.879647 2.746623 2.909000 2.872120 2.875113 2.721306 2.949826 2.816643 2.755652 2.708712 2.809438 3.052115 2.798230 2.816209 2.696416 3.255377 2.853693 3.009504 3.049912 3.157628 5.107996 5.175591 5.321738 5.507197 57.408644 57.400072 57.400535 57.395339 57.390815 57.410397 57.419437 57.409249 57.371322 57.372412 57.392464 105.851121 105.845349 105.841461 105.838834 7.240986976476D+02 PT2297.200S Thu Feb 1 19:30:02 2018 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 O O O O 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 -0.267061 -0.281297 -0.189482 -0.192573 -0.262674 -0.278910 -0.244991 -0.235489 -0.522566 -0.241969 -0.227614 0.194233 0.203340 -0.510112 -0.505592 0.276039 0.263979 0.287231 0.276518 0.276298 0.247150 0.255611 0.255012 0.235703 0.234112 0.239596 0.239417 0.234677 0.241413 0.00000 -10.02860 -9.95307 -9.95133 -9.93132 -9.93072 -9.92040 -9.91261 -9.90454 -9.90395 -9.89152 -1.01060 -1.00585 -0.93031 -0.92988 -0.81523 -0.71465 -0.68632 -0.65381 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1.07133 1.07915 1.09067 1.09813 1.11124 1.14039 1.16725 1.18399 1.19367 1.22494 1.24336 1.30033 1.32958 1.37213 1.41729 1.56410 1.66149 1.70796 1.72971 1.78374 22.34992 22.47214 22.49942 22.50333 22.51091 22.57584 22.61550 22.65033 22.66725 22.68777 22.71010 41.50859 41.52527 41.54525 41.57060 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80934 -18.80692 -18.76059 -18.75966 -10.02893 -10.02860 -9.95307 -9.95133 -9.93132 -9.93072 -9.92040 -9.91261 -9.90454 -9.90395 -9.89152 -1.01060 -1.00585 -0.93031 -0.92988 -0.81523 -0.71465 -0.68632 -0.65381 -0.65033 -0.63422 -0.57572 -0.53086 -0.50369 -0.49554 -0.47944 -0.47044 -0.45148 -0.43833 -0.43204 -0.41552 -0.41162 -0.40716 -0.39802 -0.38065 -0.37464 -0.36422 -0.34980 -0.34695 -0.32968 -0.31802 -0.31212 -0.30734 -0.30415 -0.29925 -0.29242 -0.28744 -0.25962 -0.25620 -0.23013 -0.22555 -0.21520 -0.05802 -0.03943 -0.02855 0.03277 0.04541 0.07183 0.09153 0.09819 0.10494 0.11603 0.12020 0.12871 0.13189 0.13725 0.14192 0.14744 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85926 0.95084 0.90255 0.97964 1.24087 1.19230 0.15977 0.45438 0.40213 1.13240 0.85927 0.94929 0.90248 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0.18750 1.17437 0.81431 0.75147 0.67269 0.77912 0.90139 0.94785 0.11207 0.15972 0.19062 0.51536 0.20869 0.51740 0.22445 0.51200 0.20730 0.51352 0.20673 0.51204 0.21450 0.51397 0.23854 0.51332 0.24304 0.51306 0.24215 0.51297 0.25171 0.51054 0.25128 0.50994 0.24719 0.51007 0.24651 0.51287 0.25268 0.50970 0.24950 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 O O O O 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 -0.274146 -0.285335 -0.224689 -0.229187 -0.253120 -0.267606 -0.230350 -0.232591 -0.525661 -0.228821 -0.217152 0.218973 0.223515 -0.509161 -0.503617 0.275954 0.258153 0.280698 0.279748 0.273455 0.247490 0.243641 0.244784 0.235317 0.238181 0.242868 0.243417 0.234444 0.240798 0.00000 -2.22796704e-01 -1.12655611e-01 1.16625712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5663 -0.2863 0.2964 0.7004 -74.2297 -90.6091 -91.0577 1.7547 -5.3711 11.0900 11.0692 -5.3103 -5.7589 1.7547 -5.3711 11.0900 -45.8990 -11.2292 -6.7917 6.0998 -8.6613 -5.4522 4.6506 3.4677 3.6597 -18.0045 -1926.1987 -1193.2340 -483.1535 37.6122 -11.5136 18.7640 58.8039 16.4406 1.3938 -482.7366 -407.1999 -299.2823 28.0436 -13.9541 -7.3842 0 -727.5188807 5.42E-9 3.927E-5 8.2296507,-3.9480535,-4.2815972,1.3045917,-3.993266,8.2451253 C01 [X(C11H14O4)] -0.2227967 -0.1126556 0.1166257 @ -0.000140388 0.000007890 -0.000015132 -0.000034056 0.000021007 0.000003669 -0.000042281 0.000039596 -0.000044894 -0.000015432 -0.000055090 0.000035688 0.000004625 -0.000002006 0.000033210 -0.000084186 -0.000001739 -0.000034828 -0.000020890 -0.000035521 -0.000022094 0.000025351 0.000114027 0.000075422 0.000010620 0.000035817 0.000022761 -0.000046947 -0.000024772 -0.000061839 0.000071205 -0.000057663 0.000051279 0.000144832 -0.000070096 0.000056905 0.000079247 0.000017938 -0.000040270 0.000048210 0.000028347 -0.000014231 0.000027213 0.000006712 -0.000017946 -0.000008339 0.000002437 -0.000001815 0.000011458 -0.000027325 0.000017963 -0.000034390 -0.000022574 -0.000017565 0.000012458 -0.000022593 -0.000008024 0.000012912 0.000015895 -0.000018493 -0.000001679 0.000000755 -0.000016317 -0.000024696 0.000005170 0.000011164 -0.000020168 -0.000037061 0.000022098 0.000002902 0.000011072 -0.000004890 -0.000004646 0.000002779 -0.000008098 -0.000011724 0.000023591 0.000011251 0.000002102 -0.000001595 -0.000011954 0.000015694 0.000013994 -0.000004743 0.000020992 0.000011006 0.000001721 196.11529999999993 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000240308 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4565.inp" -scrdir="/scratch/" chk=000240308-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240308 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 16 16 16 16 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 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 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 (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| 0.000252 0.000068 0.056255 0.011988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.904676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.1545380316 178 416 178 56 56 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 29 29 29 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084187 0.000000 2.328344 3.278829 0.000000 3.687919 2.324050 4.972496 0.000000 3.800677 3.803685 2.909433 4.850749 0.000000 4.460387 3.084001 4.281909 3.518828 2.275013 0.000000 2.395501 3.041708 2.487159 3.722786 1.578509 2.474155 0.000000 3.085516 2.433026 3.633927 2.459493 2.483530 1.601407 1.590212 0.000000 4.359563 3.118131 3.374584 4.436192 1.559333 1.559261 2.413570 2.443565 0.000000 4.863843 4.828021 4.390126 5.316280 1.534002 2.335185 2.484616 2.886051 2.382081 0.000000 5.191755 4.511270 5.021308 4.647043 2.338068 1.533992 2.892581 2.486252 2.382827 1.365568 0.000000 1.399547 2.809249 1.250194 4.012093 2.573980 3.636598 1.524522 2.641169 3.177144 3.855808 4.341345 0.000000 3.014180 1.399362 3.867021 1.252291 3.694218 2.594675 2.667099 1.520057 3.263584 4.350926 3.846951 2.973338 0.000000 1.482077 3.802967 2.735219 4.631465 5.011043 5.767694 3.771867 4.464975 5.474697 6.218664 6.602851 2.439489 4.092235 0.000000 3.923118 1.481934 4.288432 2.727498 5.266705 4.431621 4.460846 3.796894 4.488235 6.302474 5.905979 3.978369 2.440644 4.197761 0.000000 4.055156 4.441248 2.655627 5.744385 1.098344 3.329422 2.250159 3.472139 2.280316 2.258533 3.322068 2.730245 4.551664 5.058934 5.835276 0.000000 5.184934 3.211807 5.096900 3.421887 3.334299 1.100115 3.465439 2.274867 2.290228 3.318493 2.251919 4.483566 2.744146 6.420782 4.319737 4.348566 0.000000 2.560209 3.961606 3.153753 4.174961 2.232509 3.208222 1.104980 2.199744 3.372987 2.650261 3.198135 2.117586 3.343643 3.967105 5.310040 2.749688 4.205786 0.000000 3.521166 3.320397 4.503446 2.521882 3.189570 2.229666 2.223029 1.101116 3.375196 3.145912 2.606124 3.378932 2.092916 4.951808 4.530360 4.189249 2.754267 2.311106 0.000000 4.025805 2.414460 2.868988 4.220372 2.237666 2.242285 2.654714 2.693950 1.100894 3.387665 3.390369 2.882723 3.011871 4.926923 3.661040 2.709938 2.729920 3.743301 3.769066 0.000000 5.425019 4.048492 4.193335 5.388401 2.225544 2.223449 3.426294 3.454090 1.102371 2.679693 2.678237 4.181601 4.265827 6.489999 5.312214 2.686512 2.693333 4.299435 4.292525 1.811081 0.000000 5.498304 5.852817 5.029903 6.251455 2.338527 3.406097 3.237704 3.835586 3.402001 1.093356 2.208957 4.539042 5.335026 6.829019 7.332881 2.690676 4.350650 3.090532 3.921983 4.388794 3.556585 0.000000 6.058147 5.325430 6.084320 5.082956 3.409370 2.336745 3.846923 3.230443 3.402517 2.211746 1.093226 5.332932 4.499629 7.504218 6.643598 4.356657 2.676841 3.983093 3.034904 4.391420 3.555787 2.702452 0.000000 2.058386 4.354363 3.800286 4.693254 5.837805 6.384479 4.451862 4.943434 6.304262 6.913762 7.200460 3.318423 4.436820 1.098903 4.555911 5.984397 6.972522 4.486860 5.239781 5.797977 7.360136 7.503409 8.014182 0.000000 2.131587 3.399624 2.717116 4.608311 5.212826 5.800586 4.127518 4.653080 5.387869 6.538336 6.831100 2.721882 4.035552 1.103324 3.530614 5.261424 6.334677 4.577303 5.303803 4.650358 6.352117 7.259210 7.769903 1.818507 0.000000 2.131914 4.648980 2.723085 5.633211 5.191005 6.332977 4.131277 5.125989 5.852489 6.432380 7.021734 2.741913 4.985414 1.103137 5.142515 5.012958 7.094289 4.221070 5.627922 5.352758 6.798690 6.914056 7.964090 1.816577 1.796600 0.000000 4.850278 2.130857 5.252810 2.739954 5.816039 4.566933 5.106766 4.147915 4.846761 6.676509 6.067146 4.875563 2.753328 5.239613 1.102960 6.498577 4.187304 5.953647 4.776177 4.120050 5.565617 7.742134 6.672459 5.517571 4.616866 6.211960 0.000000 4.310223 2.057576 4.180526 3.792450 5.510628 4.956380 4.894781 4.489878 4.676311 6.702249 6.438685 4.197325 3.318225 4.342016 1.099051 5.910351 4.894870 5.822497 5.353013 3.687235 5.391089 7.722897 7.261900 4.843639 3.470442 5.151620 1.816854 0.000000 3.662733 2.131451 4.532667 2.683182 5.786887 5.082879 4.727312 4.137766 5.245994 6.811816 6.467931 4.101898 2.712597 3.735156 1.103196 6.335490 5.058789 5.410909 4.702744 4.478216 6.165643 7.787761 7.179455 3.854596 3.131684 4.768432 1.796229 1.819572 0.000000 C11H14O4 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,10.3,11.3,12.1,13.1/rA:29OOO1O1CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s1;s2;s5;s6;s7;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8459211 0.5604207 0.4245907 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= 7021 NPrTT= 35868 LenC2= 6648 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.48D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.212410005250 -727.056686856365 0.155723148885 -727.398640976663 -0.341954120298 -727.416649296129 -0.018008319466 -727.506555951894 -0.089906655764 -727.518027007620 -0.011471055726 -727.518608064611 -0.000581056991 -727.518645299025 -0.000037234414 -727.518661733602 -0.000016434577 -727.518888991255 -0.000227257652 -727.518889019277 -0.000000028022 -727.518889165338 -0.000000146061 -727.518889301810 -0.000000136472 -727.518889331141 -0.000000029331 -727.518889332821 -0.000000001681 -727.518889332937 -0.000000000116 -727.518889332948 -0.000000000011 -727.518889333 17 7.240986783924e+02 -3.837293461799e+03 1.317521356042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 1.65D+02 5.71D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 6.50D+01 2.25D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 2.77D-01 4.99D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 8.35D-05 1.13D-03. 57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 5.86D-09 5.19D-06. 4 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.90D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 2.38D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.251 -3.489 118.705 -2.403 -5.956 104.619 205.968 -9.490 220.836 0.347 -37.272 211.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1678.900S Thu Feb 1 19:37:16 2018 -18.80934 -18.80692 -18.76059 -18.75967 -10.02893 -10.02860 -9.95307 -9.95133 -9.93132 -9.93071 -9.92040 -9.91260 -9.90454 -9.90395 -9.89152 -1.01060 -1.00585 -0.93031 -0.92988 -0.81523 -0.71465 -0.68632 -0.65381 -0.65032 -0.63422 -0.57572 -0.53086 -0.50369 -0.49554 -0.47944 -0.47044 -0.45147 -0.43834 -0.43204 -0.41552 -0.41162 -0.40716 -0.39802 -0.38065 -0.37464 -0.36422 -0.34980 -0.34695 -0.32968 -0.31802 -0.31212 -0.30734 -0.30415 -0.29925 -0.29242 -0.28744 -0.25962 -0.25621 -0.23014 -0.22555 -0.21521 -0.05802 -0.03943 -0.02855 0.03277 0.04541 0.07184 0.09153 0.09819 0.10494 0.11603 0.12020 0.12871 0.13189 0.13725 0.14192 0.14744 0.15467 0.16019 0.16596 0.17873 0.17961 0.18264 0.18932 0.19720 0.20566 0.20868 0.21584 0.22432 0.22982 0.25175 0.25743 0.27167 0.27406 0.27878 0.28805 0.29846 0.30069 0.30687 0.31775 0.32570 0.33509 0.34357 0.35007 0.36524 0.37637 0.38205 0.39245 0.41478 0.41885 0.42287 0.44084 0.44913 0.45873 0.45903 0.47219 0.48987 0.50338 0.52061 0.53134 0.53767 0.55683 0.56940 0.60029 0.60658 0.63731 0.65540 0.66579 0.69575 0.72572 0.74642 0.75330 0.79225 0.80914 0.81766 0.83086 0.85243 0.86427 0.88851 0.90791 0.93133 0.94135 0.98245 1.00545 1.01700 1.02525 1.04317 1.06763 1.07134 1.07915 1.09067 1.09814 1.11124 1.14039 1.16725 1.18398 1.19368 1.22496 1.24336 1.30034 1.32957 1.37212 1.41730 1.56410 1.66149 1.70795 1.72970 1.78374 22.34992 22.47214 22.49941 22.50333 22.51090 22.57584 22.61550 22.65034 22.66725 22.68777 22.71010 41.50859 41.52526 41.54525 41.57060 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 O O O O 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 -0.274138 -0.285338 -0.224679 -0.229188 -0.253089 -0.267600 -0.230194 -0.232752 -0.525604 -0.228804 -0.217199 0.218882 0.223576 -0.509185 -0.503598 0.275949 0.258157 0.280674 0.279790 0.273451 0.247459 0.243622 0.244793 0.235328 0.238194 0.242872 0.243409 0.234436 0.240779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.274138 -0.285338 -0.224679 -0.229188 0.022860 -0.009443 0.050480 0.047038 -0.004695 0.014817 0.027594 0.218882 0.223576 0.207208 0.215026 0.00000 -2.25782332e-01 -1.10234445e-01 1.13028936e-01 1.42250760e+02 -3.48883914e+00 1.18705485e+02 -2.40284784e+00 -5.95559120e+00 1.04618972e+02 -12.4354 -0.0005 0.0006 0.0008 10.1773 16.3459 42.1079 63.9702 73.6833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8738 63.9372 73.5847 78.9187 90.8296 112.7205 119.1540 142.5151 186.3946 220.5958 254.8744 264.1351 295.9536 317.3894 354.8726 404.5113 487.5948 507.3692 596.5320 645.2743 680.3895 688.6550 722.7166 757.5113 765.2498 780.9113 807.0000 851.0424 888.6296 894.7055 909.2922 913.9264 931.0652 945.3370 981.2185 993.5789 1005.5804 1012.2102 1039.2176 1091.7880 1101.3701 1109.3592 1112.1893 1133.9490 1146.1572 1148.1298 1149.8011 1168.2465 1193.8748 1229.3837 1243.1075 1257.8954 1264.5583 1272.2899 1306.2847 1316.4829 1328.1257 1418.5909 1420.4344 1451.4762 1452.8054 1460.3574 1466.9816 1479.4903 1578.8263 1632.7899 1643.5193 3001.5353 3003.0476 3028.5055 3041.0240 3079.1294 3088.6859 3101.6428 3104.5339 3109.9686 3120.3707 3147.4349 3147.9997 3156.7093 3189.3876 4.9670 4.1646 3.6310 4.9407 1.5236 1.0718 1.9691 4.1158 4.4286 5.3045 4.4771 5.2214 4.0485 3.9155 7.7538 4.3183 2.2020 3.1006 5.3293 4.3167 4.7935 5.7727 1.8870 4.5361 4.5981 4.8699 4.8615 4.7858 4.1899 3.4202 2.2656 1.9689 1.6372 3.0525 2.9076 3.3077 1.9896 2.4624 2.0132 1.2631 1.3049 1.2678 1.2660 1.6717 1.4670 1.4427 1.6520 2.0509 2.4437 1.4105 1.6145 1.6070 1.3311 1.5719 1.4754 1.6241 1.5157 1.1853 1.1805 1.0510 1.0508 1.0509 1.0514 1.1014 5.7419 9.2214 10.0258 1.0296 1.0294 1.0836 1.0604 1.0862 1.0898 1.1043 1.1044 1.0910 1.1065 1.1049 1.1047 1.0874 1.1098 0.0051 0.0100 0.0116 0.0181 0.0074 0.0080 0.0165 0.0493 0.0907 0.1521 0.1714 0.2146 0.2089 0.2324 0.5753 0.4163 0.3084 0.4703 1.1173 1.0590 1.3074 1.6130 0.5807 1.5336 1.5865 1.7498 1.8654 2.0423 1.9494 1.6131 1.1037 0.9689 0.8362 1.6072 1.6493 1.9239 1.1854 1.4865 1.2810 0.8871 0.9326 0.9193 0.9226 1.2665 1.1354 1.1205 1.2868 1.6491 2.0522 1.2560 1.4699 1.4982 1.2541 1.4991 1.4833 1.6584 1.5752 1.4054 1.4033 1.3045 1.3067 1.3205 1.3331 1.4204 8.4329 14.4847 15.9558 5.4651 5.4695 5.8554 5.7777 6.0676 6.1257 6.2591 6.2717 6.2173 6.3476 6.4488 6.4498 6.3844 6.6513 1.0733 0.5801 1.0267 0.8648 2.2004 0.1139 1.8787 2.7204 1.8780 2.4075 13.4300 8.7175 5.6256 4.1412 13.9540 4.0574 1.9980 8.5321 3.9540 10.6247 2.4932 8.8084 53.5716 5.5041 8.5228 2.9189 8.1286 21.1101 5.1525 3.8421 5.9151 4.5635 2.1729 4.1180 19.3879 33.4462 6.1370 33.2344 57.4207 9.4476 49.7723 0.9134 0.0432 101.7252 24.3912 4.5539 22.7558 33.4228 183.0982 31.4708 27.1879 10.0972 1.7331 1.5573 14.6732 20.7559 21.0597 13.0012 28.4958 2.7299 20.1147 15.7918 4.9277 19.3550 2.1425 170.2040 202.9200 25.7706 40.5471 10.9066 24.1429 8.2764 27.0380 40.3408 15.4655 9.5501 15.4119 7.4059 18.2940 5.3115 21.8729 8 8 8 8 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 0.01 -0.15 -0.03 -0.12 -0.13 -0.08 -0.03 0.11 0.09 0.21 0.27 0.15 -0.02 0.02 0.02 0.01 0.01 -0.07 -0.03 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