Gaussian 09 GINC-KIMIK2077 CBGUSER 000213286 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.1975095999998 0 1 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13601.inp" -scrdir="/scratch/" chk=000213286.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 000213286 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 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 19 18 20 20 20 20 8 12 11 15 11 9 10 11 21 22 23 24 25 26 13 14 16 27 17 28 19 29 30 18 31 18 32 33 34 35 1.7429 1.8103 1.3341 1.3341 1.3322 1.4603 1.3731 1.3627 1.4691 1.2095 1.5169 1.5223 1.5558 1.0979 1.1021 1.0998 1.0963 1.0979 1.1031 1.4006 1.4149 1.3958 1.0935 1.3881 1.0886 1.5125 1.1043 1.1054 1.3987 1.0938 1.4047 1.0934 1.0967 1.0984 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 18 8 11 5 5 5 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 6 6 7 5 5 13 12 12 16 12 12 17 6 6 6 19 19 29 13 13 18 14 14 18 1 1 16 15 15 15 33 33 34 1 1 1 2 2 3 1 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 12 15 9 10 11 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 7 8 8 13 14 14 16 27 27 17 28 28 19 29 30 29 30 30 18 31 31 18 32 32 16 17 17 33 34 35 34 35 35 2 3 4 3 4 4 102.6079 123.8588 118.0058 112.1265 100.7797 108.0395 113.5641 110.0685 111.8541 111.8351 112.7628 110.929 106.6783 107.2445 107.0762 111.7319 111.2807 110.8111 108.5331 107.233 107.0457 122.7485 110.4726 126.7616 126.6958 111.3867 121.8906 118.5857 121.5914 119.813 118.7864 119.3907 121.8229 109.6287 108.4722 100.4404 112.8877 113.4684 111.1256 119.8831 119.4817 120.635 119.5799 119.9592 120.4607 119.3897 119.2356 121.2736 111.516 111.628 111.3507 107.7151 107.3957 106.9984 114.3162 114.3027 110.7745 105.2792 105.7191 105.7091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 12 12 12 8 8 15 15 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 9 9 10 10 5 5 14 14 5 5 13 13 12 12 27 27 12 12 28 28 6 6 6 29 29 29 30 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 8 8 8 12 12 11 11 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 16 17 2 3 4 9 10 11 13 14 7 8 19 29 30 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 7 6 7 6 7 16 27 16 27 17 28 17 28 18 31 18 31 18 32 18 32 33 34 35 33 34 35 33 34 35 1 17 1 17 1 16 1 16 -92.1537 91.4533 60.3375 -61.0847 179.6375 49.974 171.0866 -71.4921 14.8932 -166.9784 -3.9504 177.4701 -77.4958 46.1799 162.7917 158.9104 -80.8631 39.2303 45.4819 165.7084 -74.1982 -80.7954 39.4311 159.5245 173.8013 -64.7011 54.2841 -66.1102 55.3874 174.3726 59.2187 -179.2838 -60.2985 -89.4963 91.995 147.7717 -30.737 20.5363 -157.9724 178.2469 -0.6063 0.2996 -178.5536 -178.4463 1.6147 -0.2137 179.8472 -0.2941 179.8748 178.58 -1.251 0.1212 -179.6967 -179.9413 0.2408 -170.4668 -49.9256 69.5893 68.4886 -170.9701 -51.4552 -59.0849 61.4563 -179.0288 -176.1039 0.2134 3.7252 -179.9575 176.1978 -0.1251 -3.9852 179.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9974 LenP2D= 31526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00279 0.00466 0.00503 0.00550 0.00693 0.00811 0.01159 0.01896 0.01981 0.02026 0.02065 0.02084 0.02105 0.02127 0.02141 0.02163 0.02370 0.04328 0.04872 0.05182 0.05464 0.05635 0.05644 0.05725 0.05811 0.05857 0.05870 0.06436 0.07305 0.08749 0.11645 0.13737 0.14222 0.15299 0.15543 0.15753 0.15868 0.15999 0.15999 0.16001 0.16005 0.16016 0.16022 0.16076 0.16152 0.16185 0.16203 0.17227 0.18668 0.21725 0.22009 0.22587 0.23250 0.23810 0.24597 0.24835 0.25018 0.25071 0.25209 0.25292 0.25461 0.26091 0.27863 0.28323 0.30242 0.30688 0.30974 0.31262 0.33117 0.33216 0.33308 0.33423 0.33618 0.33729 0.33863 0.33935 0.33962 0.34077 0.34140 0.34237 0.34375 0.34426 0.34986 0.35347 0.36436 0.40796 0.41602 0.44213 0.45407 0.45829 0.47410 0.47855 0.51405 0.53658 0.57532 0.58856 0.60077 0.98231 RFO step: Lambda=-3.22671109D-07. 1 2 3 0.00227762 0.00000290 0.00000000 0.00000106 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.48613 3.53673 2.67225 2.67301 2.65917 2.82612 2.64446 2.61478 2.83688 2.36902 2.90733 2.91517 2.93818 2.08349 2.08015 2.08433 2.08636 2.08440 2.08075 2.68357 2.68373 2.66737 2.06420 2.65554 2.06682 2.89132 2.08642 2.08126 2.66559 2.06778 2.67528 2.06748 2.08966 2.08456 2.08386 1.72824 2.13705 2.04335 1.93708 1.79446 1.93919 1.94732 1.94598 1.89416 1.91669 1.96682 1.90047 1.87771 1.90442 1.89681 1.92670 1.90617 1.92238 1.89847 1.90629 1.90351 2.16791 1.93776 2.17638 2.20300 1.98551 2.09462 2.08388 2.12731 2.07200 2.09905 2.06908 2.11506 1.92908 1.89252 1.80171 1.94968 1.95720 1.92729 2.10027 2.08919 2.09370 2.08804 2.09830 2.09683 2.08902 2.09249 2.10047 1.91020 1.93540 1.93978 1.89053 1.88713 1.89950 1.98398 1.98360 1.89575 1.84699 1.87451 1.87308 -1.60553 1.58859 1.03460 -1.07963 3.12010 1.17622 -3.02278 -0.99960 0.08037 -3.07297 -0.04316 -3.13556 -1.53928 0.60330 2.64787 3.09601 -1.09420 1.01173 1.10591 -3.08431 -0.97837 -1.01521 1.07776 -3.09948 3.12669 -1.06996 1.02014 -1.07944 1.00710 3.09719 1.07143 -3.12521 -1.03512 -0.84945 2.34162 -3.02023 0.17084 1.11127 -1.98085 3.13038 -0.01023 0.00120 -3.13941 -3.13244 0.00718 -0.00179 3.13783 0.00459 3.13758 -3.13795 -0.00497 -0.00338 -3.13989 3.14023 0.00372 -3.03179 -0.94714 1.16823 1.14252 -3.05601 -0.94065 -1.03175 1.05290 -3.11492 -3.09867 -0.00984 0.05155 3.14038 3.09792 0.00920 -0.04875 -3.13748 0.00013 -0.00005 0.00007 0.00002 0.00002 0.00021 0.00002 0.00006 0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00012 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00009 0.00002 -0.00011 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00005 0.00006 0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 0.00006 0.00000 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00009 0.00015 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00012 -0.00018 0.00001 0.00038 -0.00014 -0.00009 0.00004 0.00001 0.00002 -0.00007 0.00001 0.00006 -0.00003 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0.00010 -0.00005 0.00000 0.00073 0.00013 0.00004 0.00006 -0.00001 -0.00015 -0.00020 -0.00032 0.00006 0.00000 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00008 -0.00001 0.00000 -0.00006 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00034 0.00024 -0.00015 -0.00018 -0.00018 0.00035 0.00000 0.00014 0.00015 0.00010 0.00006 -0.00031 -0.00008 0.00007 0.00008 -0.00005 -0.00008 -0.00004 -0.00002 0.00009 0.00039 -0.00018 -0.00020 0.00004 -0.00004 0.00000 0.00001 0.00014 -0.00015 0.00003 -0.00001 -0.00002 -0.00028 -0.00002 0.00011 0.00013 0.00002 0.00004 -0.00009 0.00003 0.00006 -0.00010 0.00000 0.00010 -0.00007 -0.00008 0.00015 0.00021 0.00009 0.00000 0.00002 -0.00003 -0.00029 0.00001 0.00006 0.00006 -0.00003 -0.00005 -0.00005 -0.00009 -0.00009 0.00159 0.00157 0.00156 0.00090 0.00114 0.00113 -0.00067 -0.00081 0.00082 0.00051 -0.00155 -0.00159 -0.00149 -0.00041 -0.00063 -0.00044 -0.00031 -0.00053 -0.00034 -0.00074 -0.00096 -0.00077 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2.06416 2.65558 2.06683 2.89121 2.08641 2.08127 2.66554 2.06778 2.67524 2.06747 2.08967 2.08460 2.08392 1.72820 2.13675 2.04347 1.93676 1.79429 1.93939 1.94754 1.94589 1.89434 1.91685 1.96695 1.90046 1.87741 1.90440 1.89686 1.92675 1.90610 1.92237 1.89841 1.90632 1.90356 2.16818 1.93774 2.17615 2.20310 1.98544 2.09458 2.08390 2.12746 2.07182 2.09910 2.06907 2.11501 1.92874 1.89245 1.80196 1.94979 1.95723 1.92731 2.10020 2.08920 2.09376 2.08795 2.09830 2.09692 2.08901 2.09238 2.10059 1.91038 1.93544 1.93989 1.89056 1.88713 1.89914 1.98399 1.98373 1.89581 1.84694 1.87442 1.87299 -1.60486 1.58930 1.03636 -1.07791 3.12181 1.17896 -3.02003 -0.99664 0.07751 -3.07555 -0.04138 -3.13433 -1.54137 0.60107 2.64576 3.09649 -1.09391 1.01215 1.10666 -3.08374 -0.97767 -1.01476 1.07802 -3.09910 3.12743 -1.06931 1.02080 -1.07909 1.00737 3.09747 1.07194 -3.12479 -1.03468 -0.85039 2.34011 -3.02084 0.16966 1.11033 -1.98236 3.13054 -0.01048 0.00107 -3.13995 -3.13264 0.00704 -0.00173 3.13795 0.00472 3.13759 -3.13743 -0.00456 -0.00337 -3.13983 3.14019 0.00372 -3.03235 -0.94752 1.16749 1.14222 -3.05614 -0.94113 -1.03219 1.05264 -3.11554 -3.09868 -0.00991 0.05166 3.14044 3.09786 0.00919 -0.04886 -3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000030 0.008055 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.366156e-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 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 19 18 20 20 20 20 8 12 11 15 11 9 10 11 21 22 23 24 25 26 13 14 16 27 17 28 19 29 30 18 31 18 32 33 34 35 1.8448 1.8716 1.4141 1.4145 1.4072 1.4955 1.3994 1.3837 1.5012 1.2536 1.5385 1.5426 1.5548 1.1025 1.1008 1.103 1.1041 1.103 1.1011 1.4201 1.4202 1.4115 1.0923 1.4053 1.0937 1.53 1.1041 1.1014 1.4106 1.0942 1.4157 1.0941 1.1058 1.1031 1.1027 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 18 8 11 5 5 5 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 6 6 7 5 5 13 12 12 16 12 12 17 6 6 6 19 19 29 13 13 18 14 14 18 1 1 16 15 15 15 33 33 34 1 1 1 2 2 3 1 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 12 15 9 10 11 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 7 8 8 13 14 14 16 27 27 17 28 28 19 29 30 29 30 30 18 31 31 18 32 32 16 17 17 33 34 35 34 35 35 2 3 4 3 4 4 99.0207 122.4439 117.0755 110.9867 102.8149 111.1073 111.5734 111.4963 108.5274 109.8184 112.6908 108.8891 107.585 109.1153 108.6793 110.3917 109.2157 110.1442 108.7742 109.2223 109.0631 124.2121 111.0252 124.6976 126.2228 113.7611 120.0128 119.3976 121.8857 118.7167 120.2665 118.5497 121.1837 110.5281 108.4332 103.2303 111.7086 112.1392 110.4255 120.3364 119.7016 119.9602 119.6361 120.2239 120.1393 119.692 119.8907 120.3483 109.4467 110.89 111.1414 108.3196 108.1246 108.8332 113.6736 113.6522 108.6183 105.8249 107.4013 107.3195 -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 = 0.0001|-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 D70 D71 20 20 18 18 18 12 12 12 8 8 15 15 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 9 9 10 10 5 5 14 14 5 5 13 13 12 12 27 27 12 12 28 28 6 6 6 29 29 29 30 30 30 13 13 31 31 14 14 32 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 8 8 8 12 12 11 11 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 16 17 2 3 4 9 10 11 13 14 7 8 19 29 30 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 7 6 7 6 7 16 27 16 27 17 28 17 28 18 31 18 31 18 32 18 32 33 34 35 33 34 35 33 34 35 1 17 1 17 1 16 1 -91.99 91.0192 59.2783 -61.8582 178.7685 67.3923 -173.1926 -57.2726 4.6047 -176.068 -2.473 -179.6546 -88.1942 34.5663 151.712 177.3882 -62.6933 57.9681 63.3638 -176.7178 -56.0564 -58.1671 61.7514 -177.5872 179.1461 -61.304 58.4495 -61.8475 57.7024 177.4559 61.3886 -179.0616 -59.308 -48.6696 134.1652 -173.0466 9.7882 63.671 -113.4942 179.3577 -0.5859 0.0688 -179.8748 -179.4759 0.4114 -0.1026 179.7846 0.2631 179.7698 -179.7915 -0.2848 -0.1938 -179.9025 179.922 0.2133 -173.7089 -54.2671 66.9345 65.4614 -175.0967 -53.8952 -59.1152 60.3267 -178.4718 -177.5408 -0.564 2.9538 179.9306 177.4977 0.5269 -2.7933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1975095999998 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.654456 0.000000 2.654271 2.120791 0.000000 2.600527 2.125432 2.125302 0.000000 5.866417 6.504741 6.457401 7.893800 0.000000 8.054656 8.877668 9.229792 10.320790 3.114435 0.000000 6.844320 7.317072 8.111822 8.924465 3.228577 2.258951 0.000000 6.898428 7.219394 7.485099 8.834682 1.460269 2.400073 2.477070 0.000000 6.922140 6.676406 7.188265 8.515244 2.470223 3.640661 2.904611 1.516900 0.000000 8.134768 8.503507 8.534489 10.057385 2.298119 2.646326 3.684458 1.522308 2.542580 0.000000 7.117366 7.681574 8.188600 9.247421 2.441315 1.362651 1.209510 1.555808 2.518167 2.549750 0.000000 4.504096 5.238581 5.251196 6.564563 1.373141 4.015641 3.466546 2.500448 3.005839 3.634020 3.121879 0.000000 4.017170 4.545683 5.096340 6.040371 2.479031 4.339636 3.032238 3.040079 3.130492 4.463434 3.207249 1.400576 0.000000 4.010594 5.072295 4.538598 6.031411 2.303111 5.114699 4.830839 3.691011 4.222819 4.512586 4.418553 1.414873 2.461152 0.000000 8.662451 9.664147 10.152034 11.025279 4.406674 1.469130 2.722362 3.785097 4.887571 4.094494 2.428003 5.084257 5.169962 6.158619 0.000000 2.717870 3.425277 4.118449 4.757747 3.709256 5.624382 4.201002 4.425719 4.394386 5.818434 4.538707 2.404332 1.395846 2.816038 6.305865 0.000000 2.720710 4.103478 3.421251 4.757237 3.591951 6.233110 5.626603 4.888911 5.220979 5.851282 5.452572 2.412538 2.823384 1.388137 7.128841 2.443230 0.000000 1.742907 3.135692 3.142957 3.971697 4.127311 6.439267 5.358505 5.174580 5.281898 6.392075 5.491719 2.762923 2.418728 2.413523 7.183981 1.398708 1.404673 0.000000 7.943764 9.296328 9.722644 10.426012 4.597149 2.437012 3.169582 4.419072 5.587728 4.949339 3.095788 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1.17462 0.81396 0.82311 0.35701 0.80380 0.78705 0.80766 0.09859 0.12514 0.12860 0.51001 0.25382 0.50953 0.24413 0.50773 0.24591 0.51189 0.27643 0.51081 0.26094 0.50625 0.23895 0.50814 0.20498 0.51293 0.22183 0.51121 0.25907 0.51472 0.26219 0.51349 0.22828 0.51387 0.22657 0.51000 0.26289 0.50940 0.25531 0.50875 0.23539 -6.1091 -0.2088 -0.1168 6.1137 -127.6871 -119.7210 -120.5749 2.7722 -0.7933 2.1011 -5.0261 2.9400 2.0861 2.7722 -0.7933 2.1011 -242.2834 -6.0283 39.2827 -41.1363 -39.5424 8.7092 -27.5381 9.7748 3.2444 -24.4115 -8799.9201 -1252.9870 -917.4920 -206.1531 303.4931 -326.7365 -87.4156 264.2851 -105.5156 -1563.7671 -1570.1165 -348.9459 11.4132 121.3182 -111.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1975095999998 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761828 0.000000 2.761817 2.256407 0.000000 2.676653 2.273756 2.272890 0.000000 6.057534 6.498779 6.495428 8.058458 0.000000 7.154848 8.045873 8.458627 9.525218 2.818110 0.000000 7.463994 7.628454 8.578415 9.468609 3.590527 2.331692 0.000000 7.066127 7.222595 7.580980 9.005000 1.495516 2.423998 2.491615 0.000000 7.270505 6.831408 7.422397 8.839319 2.500325 3.771744 2.867920 1.538491 0.000000 8.378748 8.633076 8.776013 10.351251 2.374809 2.930993 3.466095 1.542640 2.547943 0.000000 7.101311 7.506829 8.132835 9.234545 2.515698 1.383684 1.253630 1.554816 2.556856 2.514257 0.000000 4.665013 5.234457 5.282478 6.712994 1.399386 3.339323 3.935333 2.537778 3.158870 3.726261 3.085603 0.000000 4.144681 4.514777 5.134848 6.161103 2.514667 3.547189 3.504184 3.044618 3.320724 4.502856 3.078848 1.420083 0.000000 4.139279 5.070823 4.538639 6.162205 2.361497 4.403543 5.325687 3.774926 4.396711 4.695738 4.410341 1.420167 2.459887 0.000000 7.615356 8.710250 9.297942 10.076459 4.249908 1.501214 2.788494 3.829164 5.014827 4.314458 2.461536 4.512575 4.397724 5.510256 0.000000 2.823269 3.421571 4.181508 4.877667 3.769096 4.711118 4.683953 4.452610 4.621963 5.891237 4.395705 2.444759 1.411510 2.823305 5.318782 0.000000 2.830270 4.135009 3.437353 4.889612 3.670242 5.383868 6.162287 4.978680 5.443885 6.037856 5.409608 2.450174 2.838807 1.405251 6.267869 2.451906 0.000000 1.844780 3.167200 3.196085 4.094925 4.214587 5.511543 5.892269 5.247982 5.531381 6.539061 5.400853 2.821102 2.448125 2.438528 6.184212 1.410570 1.415698 0.000000 6.598005 7.920105 8.600737 9.096331 4.674966 2.491084 3.416964 4.569228 5.613274 5.394576 3.252010 4.464497 4.040833 5.314945 1.530023 4.587630 5.740772 5.417632 0.000000 1.871557 1.414091 1.414496 1.407170 6.662810 8.232004 8.203782 7.617739 7.473458 8.951028 7.911115 5.330325 4.832615 4.820236 8.880040 3.622654 3.618094 2.826415 8.010912 0.000000 8.192791 7.653494 8.414075 9.731608 3.451292 4.092298 2.734995 2.175483 1.102536 2.819155 2.783225 4.173121 4.179707 5.461894 5.172184 5.466987 6.495957 6.493227 5.918358 8.393728 0.000000 6.509319 5.879614 6.693898 7.956381 2.814908 4.090580 2.928015 2.210255 1.100769 3.521511 2.854631 2.957475 2.710196 4.209766 5.190873 3.857666 5.023282 4.873510 5.500801 6.625675 1.777810 0.000000 7.560256 6.969552 7.328202 8.951838 2.720971 4.576467 3.952349 2.163846 1.102978 2.745993 3.503771 3.463080 3.900189 4.454988 5.927802 5.117612 5.550024 5.823827 6.545484 7.579009 1.796831 1.790517 0.000000 9.235847 9.357207 9.673559 11.177224 3.364317 3.327965 3.399129 2.187591 2.817074 1.104054 2.765190 4.641567 5.213644 5.720232 4.497954 6.624286 7.026578 7.410886 5.730454 9.784338 2.639355 3.843832 3.116862 0.000000 8.598134 8.703120 8.659203 10.408247 2.599739 3.923896 4.404200 2.171736 2.765317 1.103017 3.476709 3.967213 4.920353 4.729509 5.357855 6.257691 6.107382 6.757837 6.356934 9.001326 3.153371 3.771869 2.502962 1.794282 0.000000 8.458713 9.050916 9.057183 10.606954 2.587671 2.598632 3.845360 2.182211 3.501195 1.101083 2.742765 3.895847 4.781290 4.701478 3.913485 6.110070 6.046508 6.645725 5.058981 9.221729 3.827072 4.363615 3.747582 1.797718 1.795097 0.000000 4.983040 5.075029 6.011348 6.885055 2.831207 3.270242 2.601071 2.785036 2.881695 4.312426 2.505745 2.201950 1.092328 3.461778 4.006084 2.160365 3.930845 3.427608 3.772311 5.604837 3.522328 2.199150 3.699306 4.817668 4.873694 4.706362 0.000000 5.012172 5.962659 5.127037 6.928292 2.527082 4.729833 5.905257 4.020564 4.755211 4.601383 4.853102 2.167428 3.440525 1.093712 5.933993 3.916757 2.182325 3.439453 5.928765 5.623091 5.815537 4.788264 4.633823 5.688911 4.461647 4.498670 4.356602 0.000000 8.311586 9.160118 9.945590 10.667377 4.819525 2.126225 2.447093 4.073807 5.044814 4.524200 2.576962 5.162589 4.896353 6.305326 1.104086 5.864596 7.080123 6.887025 2.193092 9.476046 4.969406 5.233264 6.034127 4.448089 5.616832 4.293562 4.277097 6.769773 0.000000 8.271366 9.563998 9.974712 10.813925 4.751543 2.055098 3.757106 4.442661 5.771722 4.609967 3.266918 5.139065 5.240606 5.974610 1.101355 6.144497 6.779741 6.855936 2.196369 9.622417 5.936686 6.072885 6.594999 4.796776 5.623663 3.970973 4.976740 6.239606 1.811277 0.000000 2.945173 3.244216 4.528870 4.745441 4.675955 5.255944 4.878085 5.129941 5.145252 6.629716 4.859282 3.436924 2.172612 3.917515 5.642696 1.094224 3.442223 2.174548 4.753598 3.666559 5.851923 4.253886 5.741515 7.249820 7.071046 6.897818 2.478535 5.010978 6.056295 6.550862 0.000000 2.958025 4.482974 3.237855 4.769329 4.533730 6.295896 7.224585 5.924489 6.413503 6.858564 6.419859 3.443206 3.932862 2.172450 7.162320 3.442481 1.094065 2.180955 6.608770 3.660842 7.486993 6.036642 6.414201 7.891565 6.833592 6.796536 5.024844 2.522309 8.033217 7.578210 4.344636 0.000000 7.266275 8.700944 9.449739 9.761197 5.772465 3.443356 4.233573 5.617817 6.638619 6.363251 4.230229 5.550745 5.065493 6.341576 2.165717 5.471581 6.669270 6.272294 1.105800 8.765953 6.859365 6.514684 7.600303 6.611196 7.360389 5.973598 4.763599 6.949471 2.563453 2.527241 5.504947 7.486012 0.000000 5.952946 7.566381 8.002316 8.551047 4.434610 2.710676 4.081804 4.682451 5.827043 5.500614 3.632765 4.076858 3.833283 4.670313 2.182072 4.235936 5.007268 4.810733 1.103103 7.476661 6.311428 5.704002 6.645847 6.025106 6.357859 5.064320 3.873252 5.241566 3.107729 2.555398 4.557969 5.777901 1.790655 0.000000 6.096954 7.151518 8.066208 8.455091 4.598889 2.815012 2.989842 4.417536 5.199632 5.490728 3.102296 4.212698 3.469000 5.183643 2.184956 3.933396 5.503880 4.957236 1.102730 7.384479 5.491196 4.902898 6.181723 5.802746 6.419575 5.370437 3.044630 5.950409 2.514794 3.112069 3.922908 6.452275 1.788149 1.793936 0.000000 0.6002785 0.1332905 0.1241747 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10065 LenP2D= 31739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1425.89780844004 -1425.88676961315 0.011038826894 -1426.22432801891 -0.337558405759 -1426.12366279743 0.100665221472 -1426.32230560775 -0.198642810313 -1426.33127441590 -0.008968808150 -1426.33171574391 -0.000441328012 -1426.33196392409 -0.000248180181 -1426.33197829831 -0.000014374222 -1426.33189661890 0.000081679409 -1426.33189732854 -0.000000709640 -1426.33189703045 0.000000298090 -1426.33189770986 -0.000000679406 -1426.33189774086 -0.000000030995 -1426.33189774204 -0.000000001188 -1426.33189774223 -0.000000000190 -1426.33189774227 -0.000000000039 -1426.33189774 17 1.422234239832e+03 -6.869258199284e+03 2.266696633306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40348907e+00 -8.21424067e-02 -4.59681583e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029876868 -0.034199860 -0.031207079 -0.024388752 -0.016336486 0.071738300 -0.012470930 0.074589918 -0.017351015 0.067146256 -0.026016829 -0.017677990 -0.005194937 0.006582558 -0.009379489 -0.007149065 0.014696430 -0.007328234 0.032061267 -0.052445897 0.031384844 -0.010543149 -0.002088362 0.002201573 0.009204865 -0.000328887 0.013992662 -0.011749957 0.004678440 -0.002630069 -0.025678785 0.048053637 -0.016803043 0.004701218 0.007617433 -0.009746660 -0.004851630 -0.007322398 0.009819952 -0.000896687 -0.000847426 0.001338974 -0.011087850 0.000608596 -0.000067233 0.000519739 -0.005179065 0.004604570 0.003242307 0.005935226 -0.007308910 -0.016567109 0.008918609 0.007101388 0.008274546 -0.006274184 -0.005572153 -0.017449302 -0.014476988 -0.016850815 -0.005135072 0.000048182 0.000561659 -0.001687152 0.000921694 0.000234742 0.000006909 0.003688990 -0.002012496 -0.003006214 -0.000969646 0.003944008 0.004598216 0.002309120 0.003086592 0.001702916 -0.001704629 0.001567070 0.001819400 0.000017764 -0.003318276 -0.002222435 0.002057873 -0.000721370 -0.000953896 -0.002212013 -0.001136288 0.000437826 -0.007607052 -0.000058843 0.001257121 -0.000126361 -0.000884573 0.001540661 -0.000908580 -0.000284633 -0.003746194 -0.004298062 -0.000882850 -0.002375960 0.003376955 -0.002571019 0.000764959 -0.000758698 0.002216702 0.074589918 0.017420210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1426.36752581422 -1426.36761295718 -0.000087142960 -1426.36761324771 -0.000000290522 -1426.36757470129 0.000038546411 -1426.36757367671 0.000001024587 -1426.36757538919 -0.000001712484 -1426.36757549461 -0.000000105418 -1426.36757567155 -0.000000176945 -1426.36757567342 -0.000000001865 -1426.36757567374 -0.000000000316 -1426.36757567374 0.000000000000 -1426.36757567 11 1.420612191749e+03 -6.838351361695e+03 2.252291773426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.124488 -24.314569 -24.309557 -24.309151 -18.821718 -18.807427 -18.779226 -10.163612 -10.045177 -10.000625 -9.986292 -9.969499 -9.952958 -9.932020 -9.930693 -9.924575 -9.921557 -9.905393 -9.903814 -9.903127 -7.725801 -5.749831 -5.744263 -5.733898 -1.196073 -1.121845 -1.115846 -1.026678 -0.981331 -0.947978 -0.805355 -0.762124 -0.740455 -0.711287 -0.699958 -0.674884 -0.643617 -0.619574 -0.613555 -0.583271 -0.565354 -0.552999 -0.523742 -0.520001 -0.517641 -0.498149 -0.492443 -0.449505 -0.445862 -0.433685 -0.425722 -0.417245 -0.413313 -0.406427 -0.401522 -0.394793 -0.394316 -0.392146 -0.376601 -0.372235 -0.366496 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0.825740 0.833292 0.844504 0.846298 0.854784 0.861937 0.878429 0.888374 0.891946 0.907732 0.918156 0.943831 0.948819 0.964761 0.977115 0.984350 0.998514 1.027096 1.044665 1.053174 1.062312 1.068662 1.073341 1.091282 1.097246 1.101646 1.126616 1.129622 1.151799 1.161304 1.174251 1.203517 1.250603 1.278722 1.294927 1.318661 1.330337 1.374139 1.490318 1.695503 1.755211 1.769529 1.787921 1.848565 2.024728 5.117482 5.137789 5.177932 7.398194 22.214881 22.283668 22.405821 22.480979 22.507038 22.548213 22.559090 22.603162 22.612695 22.627815 22.635568 22.682003 22.763791 41.504159 41.558509 41.578363 52.878859 52.897428 53.000629 191.647047 121.095937 37.167104 37.167280 37.167298 29.115292 29.115438 29.116598 15.966741 15.955841 15.960151 15.957028 15.959492 15.955818 15.954740 15.955152 15.954188 15.954252 15.955127 15.956755 15.955387 18.392242 17.451747 17.459888 17.473758 3.307411 3.869849 3.883181 2.468558 2.536334 2.814660 1.588805 1.750117 1.968441 1.544630 1.616608 2.033985 1.401409 1.619165 2.743791 1.618925 1.629214 1.661138 2.739955 2.746964 1.493815 1.676455 1.901326 1.409092 1.359726 1.445400 1.918046 1.390972 1.567817 1.754769 1.251328 2.740015 3.099830 1.683273 1.400995 2.576980 2.811357 1.894183 1.612038 1.243263 1.578652 1.514880 3.502854 1.841697 1.538770 1.440988 1.647855 1.771616 1.778090 1.990118 1.988967 2.334910 1.177933 2.333242 2.068896 1.859553 2.290273 2.049022 1.474230 2.423283 2.842198 2.176824 3.246764 2.558883 3.492650 2.765645 1.435604 1.600053 1.522320 1.369830 1.244678 1.419338 1.285837 1.661207 1.498023 1.192446 1.701130 1.098651 1.098704 1.136015 1.458236 1.385653 1.157025 1.216390 1.346378 1.280010 1.313257 1.337751 1.416042 1.572828 1.691998 2.006399 1.362698 1.620469 1.554584 1.711297 1.468078 1.610944 1.702799 1.595438 1.530236 1.407601 1.683209 1.473890 1.290126 1.622763 1.671842 1.808872 1.762391 2.162242 2.216157 1.843958 2.161457 2.283596 2.242893 2.159683 1.915674 1.831853 2.046473 2.139325 2.288601 2.097484 2.205767 1.979690 2.403882 1.785822 2.237378 2.172803 2.119604 2.346901 2.281254 2.410030 3.213745 2.890286 2.490909 2.243976 2.152506 2.465336 2.629386 2.789044 2.846908 2.792049 3.088976 2.821723 2.860072 2.724826 2.809911 3.165571 2.889487 3.006358 2.826242 3.002544 2.898985 2.992250 2.836811 2.792689 3.075024 3.313205 3.100952 3.093533 3.080396 2.990174 2.949654 3.134058 2.898441 2.721588 2.873633 2.919668 2.853417 3.193883 2.763308 2.626323 2.691056 2.716361 2.923063 3.217788 2.777022 2.821192 3.063660 3.128566 2.890826 2.930191 3.003821 3.030603 5.089719 6.229017 5.496849 6.209761 5.530764 6.458918 13.875478 13.828550 13.885704 29.746908 57.391211 57.401253 57.405608 57.405341 57.407205 57.407538 57.407946 57.382327 57.390817 57.378022 57.397842 57.397820 57.383618 105.848192 105.838665 105.839751 135.444482 135.441230 135.437447 495.231196 1.420612191749D+03 PT6840.400S 2017-11-17T08:27:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.302859 -0.110695 -0.111009 -0.113334 -0.274696 -0.243974 -0.219838 0.217213 -0.739620 -0.717917 0.238989 0.372556 -0.289965 -0.382396 -0.261774 -0.239592 -0.151487 -0.338083 -0.682259 0.080446 0.236165 0.246335 0.246360 0.211681 0.228251 0.254800 0.286878 0.265245 0.229724 0.223090 0.258236 0.259554 0.227107 0.235294 0.255857 0.00000 -18.80743 -18.77923 -10.16361 -10.04518 -10.00063 -9.98629 -9.96950 -9.95296 -9.93202 -9.93069 -9.92458 -9.92156 -9.90539 -9.90381 -9.90313 -7.72580 -5.74983 -5.74426 -5.73390 -1.19607 -1.12185 -1.11585 -1.02668 -0.98133 -0.94798 -0.80535 -0.76212 -0.74046 -0.71129 -0.69996 -0.67488 -0.64362 -0.61957 -0.61356 -0.58327 -0.56535 -0.55300 -0.52374 -0.52000 -0.51764 -0.49815 -0.49244 -0.44951 -0.44586 -0.43368 -0.42572 -0.41725 -0.41331 -0.40643 -0.40152 -0.39479 -0.39432 -0.39215 -0.37660 -0.37223 -0.36650 -0.36467 -0.36225 -0.35774 -0.35206 -0.34934 -0.34872 -0.34570 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12449 -24.31457 -24.30956 -24.30915 -18.82172 -18.80743 -18.77923 -10.16361 -10.04518 -10.00063 -9.98629 -9.96950 -9.95296 -9.93202 -9.93069 -9.92458 -9.92156 -9.90539 -9.90381 -9.90313 -7.72580 -5.74983 -5.74426 -5.73390 -1.19607 -1.12185 -1.11585 -1.02668 -0.98133 -0.94798 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5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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|35 H 1S|2S 0.74110 1.22726 0.97876 1.00686 1.09516 0.85383 1.78898 1.80435 1.80100 0.21194 0.20972 0.21037 0.58436 0.77829 0.73373 0.27221 0.74978 0.68181 1.13105 0.86124 1.03276 0.90731 1.39336 1.40460 1.10466 0.49165 0.49625 0.32208 1.13105 0.86124 1.03278 0.90730 1.40571 1.08479 1.41198 0.49838 0.31485 0.49740 1.13105 0.86123 1.03332 0.90670 1.12346 1.37590 1.40566 0.33251 0.48117 0.49610 1.13235 0.85930 0.94361 0.92573 1.03723 1.21223 1.17414 0.23297 0.40515 0.36073 1.13241 0.85925 0.95144 0.90242 1.20936 1.10908 1.09552 0.42056 0.31102 0.25578 1.13253 0.85913 0.97566 0.85825 1.05329 1.16473 1.15791 0.38657 0.31030 0.33153 1.17454 0.81380 0.74886 0.50056 0.81511 0.86217 0.81221 0.01875 0.04965 -0.00800 1.17420 0.81429 0.72368 0.71014 0.92888 0.93716 0.86022 0.20759 0.21917 0.13326 1.17423 0.81423 0.72646 0.71106 0.87555 0.89784 0.94505 0.15175 0.18747 0.22783 1.17465 0.81384 0.80383 0.28164 0.73697 0.90399 0.79208 0.17119 0.06199 0.06004 1.17448 0.81401 0.78042 0.29831 0.77861 0.87737 0.86955 0.00509 0.01095 0.00400 1.17431 0.81412 0.75001 0.50744 0.90078 0.87001 0.87138 0.08607 0.10396 0.22352 1.17434 0.81409 0.75061 0.55296 0.88490 0.89824 0.84467 0.08399 0.20347 0.17169 1.17445 0.81417 0.75169 0.61106 0.90829 0.70220 0.96080 0.12397 0.05973 0.15719 1.17442 0.81399 0.75610 0.55069 0.87883 0.89397 0.82794 -0.00469 0.22116 0.11278 1.17443 0.81405 0.75886 0.52156 0.89121 0.86256 0.84690 0.03703 0.03910 0.21141 1.17439 0.81407 0.73537 0.63346 0.81534 0.88659 0.88082 0.09763 0.10178 0.15868 1.17422 0.81440 0.72788 0.67716 0.88609 0.90313 0.93113 0.14608 0.17478 0.21875 1.17498 0.81391 0.81854 0.41242 0.76852 0.72670 0.76531 0.09867 0.11379 0.12228 0.50631 0.25478 0.51133 0.23945 0.50821 0.25928 0.50791 0.27589 0.50798 0.25572 0.50685 0.23428 0.51366 0.21821 0.51036 0.22944 0.51014 0.25328 0.51552 0.25647 0.51281 0.22852 0.51258 0.22769 0.50647 0.27386 0.50757 0.25581 0.50903 0.24939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.270492 -0.144964 -0.145489 -0.147100 -0.283428 -0.246845 -0.229915 0.212350 -0.708591 -0.711454 0.199794 0.387208 -0.301591 -0.378964 -0.263534 -0.225209 -0.157119 -0.298125 -0.653619 0.184878 0.238916 0.249222 0.232506 0.216202 0.236303 0.258866 0.268129 0.260207 0.236582 0.228016 0.258670 0.259734 0.219668 0.236614 0.241587 0.00000 -2.04552709e+00 -5.24783776e-02 -3.59436208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1992 -0.1334 -0.9136 5.2806 -132.0176 -117.6438 -122.9657 0.5585 1.9709 4.9540 -7.8085 6.5652 1.2433 0.5585 1.9709 4.9540 -176.6746 10.9720 54.6390 -28.1781 -0.4878 7.0259 -5.5045 21.0849 9.7984 -33.3348 -8025.5997 -1366.3842 -1158.1431 80.1925 602.9245 51.4718 -161.7088 532.4435 -168.0618 -1470.5711 -1490.6750 -409.7917 35.8353 204.6201 -1.1564 0 -1426.3675757 8.666E-9 5.195E-5 -5.8054548,4.8810863,0.9243685,0.4152198,1.4653529,3.6831724 C01 [X(C13H15F3O3S1)] -2.0455271 -0.0524784 -0.3594362 @ 0.000140606 -0.000045213 0.000005992 -0.000011037 -0.000008113 0.000070713 0.000013824 0.000017883 0.000009682 0.000019687 -0.000000786 -0.000009280 0.000131336 0.000170485 -0.000133805 0.000086984 -0.000009392 -0.000050441 0.000085254 0.000042180 0.000038846 -0.000170166 -0.000101287 0.000208572 -0.000017013 0.000006128 -0.000109400 0.000027995 -0.000022316 -0.000031188 -0.000094964 0.000005013 0.000031024 -0.000022863 -0.000037854 0.000023068 -0.000049865 0.000021978 -0.000022156 0.000011621 -0.000012325 0.000001854 -0.000032803 -0.000003054 -0.000016578 0.000032512 -0.000039515 -0.000007382 0.000017164 -0.000000677 -0.000023821 -0.000113787 0.000064102 0.000043905 -0.000096234 0.000023953 -0.000010371 -0.000054078 -0.000037487 -0.000111855 0.000012437 -0.000013364 0.000032339 -0.000000353 -0.000016660 0.000021801 0.000006150 0.000001534 0.000006932 -0.000013699 0.000002111 0.000008014 0.000008541 0.000001288 0.000010577 0.000008726 -0.000007484 -0.000007086 0.000018462 -0.000009355 0.000007603 -0.000000747 0.000008298 0.000001545 -0.000005534 -0.000000312 -0.000003510 -0.000006522 -0.000009603 -0.000000706 -0.000001126 -0.000000871 0.000000877 -0.000005723 0.000004743 0.000001401 0.000012220 -0.000005836 0.000010901 0.000025894 0.000002900 -0.000002067 0.000037099 0.000008910 0.000004001 293.1975095999998 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213286 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15F3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.1975095999998 0 1 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13430.inp" -scrdir="/scratch/" chk=000213286-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 000213286 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 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000078 0.182561 0.028681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.0798758948 238 552 238 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1975095999998 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761827 0.000000 2.761817 2.256407 0.000000 2.676653 2.273756 2.272890 0.000000 6.057533 6.498778 6.495428 8.058458 0.000000 7.154847 8.045873 8.458627 9.525218 2.818110 0.000000 7.463994 7.628454 8.578416 9.468609 3.590527 2.331692 0.000000 7.066127 7.222594 7.580981 9.005000 1.495516 2.423998 2.491615 0.000000 7.270504 6.831407 7.422397 8.839319 2.500325 3.771744 2.867919 1.538492 0.000000 8.378748 8.633076 8.776013 10.351251 2.374809 2.930994 3.466095 1.542640 2.547943 0.000000 7.101311 7.506828 8.132835 9.234545 2.515698 1.383684 1.253630 1.554816 2.556856 2.514258 0.000000 4.665013 5.234457 5.282478 6.712994 1.399386 3.339323 3.935333 2.537778 3.158869 3.726260 3.085602 0.000000 4.144681 4.514776 5.134848 6.161103 2.514666 3.547188 3.504185 3.044618 3.320723 4.502856 3.078847 1.420083 0.000000 4.139279 5.070822 4.538639 6.162205 2.361497 4.403544 5.325687 3.774926 4.396711 4.695738 4.410342 1.420168 2.459887 0.000000 7.615357 8.710250 9.297943 10.076460 4.249908 1.501214 2.788495 3.829165 5.014827 4.314458 2.461537 4.512575 4.397724 5.510257 0.000000 2.823269 3.421570 4.181507 4.877668 3.769095 4.711118 4.683954 4.452610 4.621963 5.891236 4.395705 2.444758 1.411510 2.823305 5.318782 0.000000 2.830270 4.135008 3.437353 4.889612 3.670241 5.383868 6.162287 4.978680 5.443885 6.037855 5.409608 2.450174 2.838807 1.405251 6.267869 2.451905 0.000000 1.844780 3.167200 3.196086 4.094925 4.214587 5.511543 5.892270 5.247982 5.531381 6.539061 5.400853 2.821102 2.448125 2.438528 6.184213 1.410570 1.415698 0.000000 6.598006 7.920105 8.600737 9.096331 4.674966 2.491084 3.416965 4.569229 5.613274 5.394576 3.252010 4.464498 4.040833 5.314946 1.530022 4.587630 5.740773 5.417633 0.000000 1.871556 1.414091 1.414496 1.407169 6.662810 8.232004 8.203783 7.617739 7.473458 8.951028 7.911115 5.330325 4.832615 4.820236 8.880041 3.622654 3.618094 2.826415 8.010913 0.000000 8.192791 7.653494 8.414076 9.731609 3.451292 4.092298 2.734995 2.175483 1.102536 2.819154 2.783225 4.173121 4.179707 5.461895 5.172185 5.466987 6.495957 6.493228 5.918358 8.393729 0.000000 6.509319 5.879614 6.693899 7.956381 2.814907 4.090579 2.928014 2.210255 1.100768 3.521510 2.854630 2.957474 2.710196 4.209766 5.190873 3.857666 5.023281 4.873510 5.500800 6.625675 1.777810 0.000000 7.560256 6.969552 7.328202 8.951839 2.720971 4.576467 3.952349 2.163846 1.102979 2.745993 3.503772 3.463080 3.900190 4.454989 5.927803 5.117612 5.550025 5.823828 6.545485 7.579010 1.796831 1.790518 0.000000 9.235848 9.357207 9.673560 11.177225 3.364318 3.327966 3.399129 2.187592 2.817075 1.104055 2.765190 4.641567 5.213645 5.720233 4.497955 6.624286 7.026579 7.410887 5.730455 9.784339 2.639354 3.843832 3.116862 0.000000 8.598133 8.703119 8.659204 10.408247 2.599739 3.923896 4.404200 2.171735 2.765317 1.103017 3.476709 3.967213 4.920353 4.729509 5.357855 6.257690 6.107382 6.757836 6.356934 9.001326 3.153370 3.771868 2.502962 1.794282 0.000000 8.458712 9.050915 9.057183 10.606954 2.587671 2.598633 3.845359 2.182211 3.501195 1.101083 2.742765 3.895847 4.781289 4.701478 3.913485 6.110069 6.046507 6.645724 5.058981 9.221729 3.827071 4.363614 3.747581 1.797718 1.795097 0.000000 4.983040 5.075028 6.011348 6.885055 2.831207 3.270241 2.601071 2.785036 2.881695 4.312426 2.505744 2.201949 1.092328 3.461778 4.006084 2.160365 3.930845 3.427608 3.772311 5.604837 3.522329 2.199150 3.699306 4.817669 4.873694 4.706361 0.000000 5.012172 5.962659 5.127037 6.928293 2.527082 4.729833 5.905257 4.020563 4.755211 4.601382 4.853102 2.167428 3.440524 1.093712 5.933993 3.916756 2.182325 3.439452 5.928765 5.623091 5.815537 4.788264 4.633823 5.688911 4.461647 4.498669 4.356601 0.000000 8.311586 9.160117 9.945590 10.667377 4.819524 2.126224 2.447093 4.073806 5.044814 4.524200 2.576962 5.162589 4.896353 6.305326 1.104086 5.864596 7.080122 6.887025 2.193092 9.476047 4.969406 5.233263 6.034127 4.448090 5.616832 4.293561 4.277096 6.769773 0.000000 8.271366 9.563997 9.974712 10.813925 4.751543 2.055098 3.757106 4.442661 5.771721 4.609967 3.266918 5.139065 5.240606 5.974610 1.101354 6.144497 6.779741 6.855935 2.196368 9.622417 5.936686 6.072884 6.594999 4.796776 5.623663 3.970973 4.976739 6.239605 1.811277 0.000000 2.945173 3.244216 4.528870 4.745441 4.675955 5.255944 4.878086 5.129941 5.145251 6.629716 4.859281 3.436923 2.172612 3.917515 5.642696 1.094224 3.442223 2.174548 4.753598 3.666559 5.851923 4.253886 5.741515 7.249820 7.071046 6.897818 2.478535 5.010977 6.056294 6.550862 0.000000 2.958025 4.482973 3.237855 4.769329 4.533730 6.295896 7.224585 5.924490 6.413503 6.858564 6.419859 3.443206 3.932862 2.172450 7.162321 3.442481 1.094065 2.180955 6.608771 3.660842 7.486993 6.036642 6.414202 7.891565 6.833593 6.796536 5.024844 2.522310 8.033216 7.578209 4.344636 0.000000 7.266275 8.700943 9.449739 9.761196 5.772464 3.443355 4.233574 5.617817 6.638618 6.363250 4.230229 5.550745 5.065492 6.341576 2.165716 5.471581 6.669270 6.272293 1.105800 8.765953 6.859365 6.514684 7.600302 6.611196 7.360389 5.973598 4.763598 6.949470 2.563452 2.527241 5.504947 7.486011 0.000000 5.952945 7.566381 8.002316 8.551048 4.434610 2.710676 4.081805 4.682451 5.827042 5.500614 3.632765 4.076858 3.833283 4.670313 2.182073 4.235936 5.007268 4.810732 1.103103 7.476661 6.311429 5.704002 6.645847 6.025106 6.357859 5.064319 3.873251 5.241565 3.107729 2.555397 4.557969 5.777901 1.790655 0.000000 6.096954 7.151517 8.066208 8.455092 4.598889 2.815012 2.989842 4.417536 5.199632 5.490728 3.102296 4.212698 3.469001 5.183644 2.184956 3.933396 5.503880 4.957236 1.102730 7.384480 5.491196 4.902898 6.181723 5.802746 6.419575 5.370436 3.044630 5.950409 2.514794 3.112069 3.922908 6.452275 1.788149 1.793936 0.000000 C13H15F3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1975095999998 AuxInfo=1/0/N:19,9,10,15,13,14,16,17,12,18,11,8,20,2,3,4,7,6,5,1/E:(2,3)(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35SFFFOOO1CCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s7s8;s5;s12;s12;s6;s13;s14;s1s16s17;s15;s1s2s3s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6002786 0.1332905 0.1241747 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= 11935 NPrTT= 60495 LenC2= 10065 LenP2D= 31739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1425.91627907865 -1425.33982344774 0.576455630916 -1426.05916268109 -0.719339233351 -1426.10735781791 -0.048195136817 -1426.32480501888 -0.217447200969 -1426.35930332067 -0.034498301792 -1426.36574007473 -0.006436754065 -1426.36731388939 -0.001573814654 -1426.36743672268 -0.000122833291 -1426.36744476434 -0.000008041663 -1426.36759563761 -0.000150873266 -1426.36759555231 0.000000085293 -1426.36759628380 -0.000000731485 -1426.36759647310 -0.000000189300 -1426.36759653897 -0.000000065876 -1426.36759654924 -0.000000010264 -1426.36759654949 -0.000000000254 -1426.36759654956 -0.000000000070 -1426.36759654955 0.000000000017 -1426.36759655 19 1.420612069792e+03 -6.838351344935e+03 2.252291802698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295796. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.40D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.16D+02 3.82D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.71D-01 8.53D-02. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.26D-04 2.89D-03. 76 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.49D-08 4.04D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 8.38D-12 5.87D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.79D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.578 -20.396 148.093 3.634 5.320 142.559 356.041 -46.607 245.116 7.574 28.404 302.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2799S 2017-11-17T08:39:21.000+01:00 -88.12448 -24.31457 -24.30955 -24.30915 -18.82174 -18.80741 -18.77923 -10.16361 -10.04518 -10.00062 -9.98629 -9.96950 -9.95296 -9.93203 -9.93070 -9.92459 -9.92157 -9.90539 -9.90381 -9.90313 -7.72580 -5.74983 -5.74426 -5.73389 -1.19607 -1.12184 -1.11584 -1.02668 -0.98132 -0.94798 -0.80537 -0.76212 -0.74046 -0.71128 -0.69996 -0.67488 -0.64362 -0.61957 -0.61355 -0.58327 -0.56535 -0.55300 -0.52374 -0.52000 -0.51765 -0.49815 -0.49244 -0.44950 -0.44586 -0.43369 -0.42573 -0.41725 -0.41331 -0.40643 -0.40152 -0.39479 -0.39431 -0.39214 -0.37660 -0.37223 -0.36649 -0.36467 -0.36225 -0.35774 -0.35206 -0.34934 -0.34871 -0.34570 -0.34000 -0.33237 -0.32435 -0.32072 -0.30884 -0.29882 -0.29060 -0.27231 -0.24760 -0.24435 -0.24023 -0.21329 -0.07429 -0.06651 -0.05631 -0.02433 -0.00635 0.03044 0.04214 0.05044 0.05647 0.05831 0.07214 0.08373 0.08519 0.09682 0.10434 0.10550 0.11626 0.12624 0.13579 0.13915 0.13990 0.14408 0.15333 0.15972 0.16021 0.16818 0.17014 0.17689 0.18551 0.19457 0.20088 0.20559 0.21671 0.22144 0.23495 0.23745 0.24605 0.24744 0.25680 0.26474 0.26869 0.27127 0.27627 0.28566 0.28750 0.29889 0.30162 0.31411 0.32035 0.32904 0.33719 0.34814 0.35383 0.36344 0.37156 0.37678 0.38202 0.38916 0.39659 0.39871 0.40733 0.41212 0.41603 0.43427 0.45296 0.45531 0.47022 0.48125 0.48526 0.50467 0.51845 0.52252 0.53650 0.56660 0.56797 0.59098 0.60158 0.61566 0.63064 0.65382 0.66546 0.69109 0.70919 0.71628 0.73973 0.75225 0.78492 0.79399 0.81991 0.82574 0.83331 0.84452 0.84630 0.85478 0.86195 0.87845 0.88838 0.89196 0.90774 0.91819 0.94384 0.94881 0.96478 0.97713 0.98436 0.99850 1.02709 1.04466 1.05317 1.06231 1.06866 1.07333 1.09127 1.09727 1.10165 1.12662 1.12963 1.15179 1.16131 1.17428 1.20352 1.25061 1.27874 1.29492 1.31865 1.33033 1.37415 1.49034 1.69551 1.75520 1.76950 1.78789 1.84859 2.02471 5.11749 5.13777 5.17793 7.39820 22.21488 22.28366 22.40582 22.48097 22.50704 22.54821 22.55908 22.60316 22.61269 22.62782 22.63557 22.68199 22.76378 41.50415 41.55850 41.57838 52.87886 52.89743 53.00063 191.64705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.270501 -0.144942 -0.145520 -0.147106 -0.283467 -0.246788 -0.229882 0.212257 -0.708464 -0.711342 0.199669 0.387673 -0.302185 -0.378856 -0.263613 -0.224911 -0.157343 -0.298170 -0.653502 0.184920 0.238870 0.249214 0.232474 0.216175 0.236276 0.258827 0.268256 0.260155 0.236613 0.228008 0.258620 0.259758 0.219650 0.236594 0.241580 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 S F F F O O O C C C C C C C C C C C C C 0.270501 -0.144942 -0.145520 -0.147106 -0.283467 -0.246788 -0.229882 0.212257 0.012094 -0.000065 0.199669 0.387673 -0.033929 -0.118701 0.201009 0.033709 0.102415 -0.298170 0.044322 0.184920 0.00000 1.97980370e+00 3.51824375e-01 -5.22796387e-01 2.27578004e+02 -2.03956881e+01 1.48093360e+02 3.63397450e+00 5.32028791e+00 1.42558979e+02 -12.5084 -5.0028 -0.0018 0.0001 0.0010 4.6693 10.7062 21.6375 22.3233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2982 21.4153 22.2820 33.5618 42.8308 67.6073 78.3638 88.1698 105.9339 150.2756 153.9712 170.5133 192.2128 207.8247 225.5490 237.2220 254.7085 281.8768 295.3897 308.0137 320.0283 331.2755 341.8481 386.2588 414.2623 418.8093 424.2622 455.9535 462.6919 483.7009 517.6063 530.0565 565.5144 625.4560 640.8398 647.1455 710.0552 717.8399 736.1724 764.7059 814.4368 821.6814 825.5854 834.4651 881.6700 928.1086 944.9405 949.2168 963.0816 964.5132 989.7184 996.1122 1003.0191 1009.9628 1026.8652 1077.7687 1094.4610 1107.1223 1117.0423 1154.8973 1155.8652 1185.8324 1206.2346 1224.2616 1243.9900 1277.4624 1294.9821 1354.5453 1364.6020 1379.3755 1392.9805 1398.7569 1412.9080 1451.4923 1458.1536 1460.3560 1463.0225 1468.5696 1474.8390 1481.3499 1483.6180 1572.1507 1598.8550 1617.8187 2995.8747 3003.1995 3013.2191 3032.7294 3091.0200 3097.3533 3101.7836 3112.8371 3121.7281 3123.0907 3124.5701 3155.9651 3156.6722 3176.6417 3180.5847 9.9679 2.9023 4.9801 14.8390 7.7633 4.1647 5.6028 4.3455 4.8793 3.1933 1.2833 2.2360 2.8267 1.5146 1.5356 3.7216 3.3683 5.5805 3.4665 5.2936 4.2953 5.5428 4.2917 4.2460 9.5637 3.1707 4.0078 5.9992 17.2529 7.0041 4.1524 3.5687 4.1991 6.2468 6.7104 13.7658 4.0953 6.5828 3.9116 3.0253 1.8440 1.3300 2.2260 1.5705 3.9008 1.8423 1.8565 1.3952 3.5932 1.7401 9.6576 4.0779 1.5111 2.1043 11.5335 2.8291 2.2438 2.6379 1.4470 2.2214 1.7513 1.1998 3.7808 3.6765 3.4990 1.1207 1.2783 1.2731 4.9575 1.2075 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