Gaussian 09 GINC-KIMIK2033 CBGUSER 000088529 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11694.inp" -scrdir="/scratch/" chk=000088529.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000088529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 16 5 11 15 16 15 5 6 17 18 7 9 10 8 19 11 15 12 20 13 21 22 14 23 14 24 25 26 27 28 1.3391 1.3587 1.3764 1.4317 1.2507 1.5154 1.4915 1.0982 1.0983 1.3445 1.3951 1.395 1.4153 1.0808 1.3755 1.4325 1.3948 1.0868 1.3948 1.0868 1.0807 1.3948 1.086 1.3948 1.0861 1.0861 1.0931 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 5 5 5 6 6 17 1 1 4 4 4 9 5 5 8 7 7 11 6 6 12 6 6 13 1 1 8 9 9 14 10 10 14 12 12 13 2 2 3 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 16 6 17 18 17 18 18 4 7 7 9 10 10 8 19 19 11 15 15 12 20 20 13 21 21 8 22 22 14 23 23 14 24 24 13 25 25 3 8 8 26 27 28 27 28 28 104.8644 117.7129 113.931 108.7409 109.1127 109.796 109.9107 104.9566 114.5292 113.7593 131.7115 119.9982 120.0114 119.9905 104.6869 127.2136 128.0995 106.1309 128.6971 125.172 119.9996 120.7289 119.2714 119.9964 120.7379 119.2657 110.5584 115.4181 134.0235 120.0048 120.0024 119.9928 120.0087 119.9948 119.9964 120.0 120.0006 119.9994 122.3153 112.4221 125.2625 108.181 110.0879 110.0929 108.8667 108.8743 110.6809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 16 16 15 15 15 6 6 17 17 18 18 5 5 17 17 18 18 1 1 4 4 4 4 10 10 4 4 9 9 5 5 19 19 7 7 15 15 7 7 11 11 6 6 20 20 6 6 21 21 9 9 23 23 10 10 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 11 11 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 8 22 3 8 26 27 28 1 7 1 7 1 7 9 10 9 10 9 10 8 19 8 19 12 20 12 20 13 21 13 21 11 15 11 15 1 22 1 22 2 3 2 3 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 179.9709 0.0156 -0.0106 -179.9995 0.0051 -179.9469 179.9893 61.1398 -61.1491 -89.937 90.0082 147.2543 -32.8006 33.3001 -146.7547 89.9864 -90.0319 -147.7834 32.1983 -32.8156 147.1661 -0.0142 179.9523 -179.9597 0.0068 179.9875 -0.1026 0.0058 179.9157 -179.9853 0.0971 -0.0036 -179.9212 0.0067 179.9928 -179.9594 0.0267 0.0024 179.9886 -179.9843 0.0018 -0.0513 179.9984 179.9324 -0.0179 -0.0011 179.9695 -179.9123 0.0583 -0.0033 -179.9685 179.9155 -0.0497 -0.0058 179.9897 -179.9764 0.0191 0.008 -179.9875 179.9732 -0.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6417 LenP2D= 21380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00160 0.01121 0.01370 0.01562 0.01730 0.01838 0.02007 0.02113 0.02144 0.02154 0.02156 0.02159 0.02162 0.02204 0.02258 0.02306 0.02369 0.04004 0.04375 0.04995 0.06255 0.06582 0.10033 0.10165 0.10736 0.13231 0.13639 0.14299 0.15855 0.15924 0.15992 0.16009 0.16027 0.16032 0.16080 0.16331 0.17409 0.21075 0.21904 0.22028 0.22505 0.23575 0.24075 0.24567 0.24905 0.25010 0.25243 0.29454 0.32048 0.33462 0.33943 0.33975 0.34369 0.34440 0.34508 0.34719 0.35216 0.35259 0.35295 0.35326 0.35426 0.35929 0.36026 0.38027 0.41719 0.42354 0.42848 0.43194 0.44124 0.46731 0.46868 0.47611 0.47911 0.49251 0.51806 0.56302 0.80525 RFO step: Lambda=-3.56389872D-09. 1 2 0.00027546 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.69983 2.63470 2.65049 2.79875 2.37495 2.83556 2.89929 2.08674 2.09333 2.60940 2.68103 2.67659 2.74581 2.05398 2.62486 2.77904 2.66880 2.07145 2.67277 2.07354 2.05183 2.67375 2.07109 2.67034 2.07102 2.07062 2.07678 2.08457 2.08467 1.87033 2.00983 1.99612 1.88533 1.89274 1.91071 1.91100 1.86322 2.03042 1.89755 2.35498 2.10794 2.10059 2.07460 1.87595 2.21531 2.19192 1.86575 2.24741 2.17002 2.10320 2.08639 2.09359 2.10696 2.08746 2.08876 1.91521 2.04539 2.32256 2.09953 2.09005 2.09360 2.09577 2.09150 2.09592 2.08632 2.09862 2.09825 2.14585 1.93664 2.20069 1.82920 1.92543 1.92560 1.94013 1.94000 1.90291 3.12009 -0.00196 0.00215 3.13669 0.00176 -3.13998 3.13745 1.04763 -1.05598 -1.43621 1.67924 2.71491 -0.45282 0.70175 -2.46598 1.01343 -2.13981 3.13158 -0.02166 -1.11457 2.01538 0.00104 3.13774 -3.11581 0.02089 3.12946 -0.01602 -0.00066 3.13705 -3.12907 0.01179 0.00110 -3.14123 0.00027 -3.13692 -3.13652 0.00948 -0.00151 -3.13452 3.13592 0.00292 0.00028 -3.14147 -3.13622 0.00523 -0.00011 3.14154 -3.13780 0.00385 -0.00077 -3.14152 3.14156 0.00081 0.00044 3.14130 -3.14120 -0.00035 -0.00001 -3.14087 3.14074 -0.00012 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00004 -0.00003 -0.00006 -0.00002 -0.00004 -0.00004 -0.00007 -0.00001 -0.00004 -0.00020 -0.00029 -0.00017 -0.00026 -0.00022 -0.00031 0.00001 0.00007 0.00004 0.00010 -0.00010 -0.00007 -0.00001 0.00002 0.00010 0.00009 0.00002 0.00001 0.00000 -0.00006 -0.00006 -0.00012 -0.00001 0.00001 0.00005 0.00006 0.00006 0.00010 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00008 0.00001 -0.00008 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00004 0.00005 0.00000 0.00001 0.00007 -0.00008 -0.00009 -0.00008 0.00017 0.00014 0.00018 0.00015 0.00018 0.00015 -0.00013 -0.00015 -0.00012 -0.00014 -0.00017 -0.00019 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00009 0.00002 -0.00009 -0.00004 0.00002 0.00006 0.00013 0.00017 0.00023 0.00005 0.00011 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 0.00005 -0.00002 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00005 -0.00001 -0.00010 -0.00006 0.00007 0.00000 0.00000 0.00009 -0.00012 -0.00012 -0.00014 0.00016 0.00010 0.00014 0.00009 0.00017 0.00011 -0.00033 -0.00044 -0.00029 -0.00040 -0.00039 -0.00050 0.00003 0.00008 0.00008 0.00013 -0.00010 -0.00007 0.00001 0.00004 0.00009 0.00011 -0.00001 0.00001 0.00002 -0.00015 -0.00004 -0.00020 -0.00005 0.00003 0.00011 0.00019 0.00024 0.00033 0.00004 0.00014 0.00000 -0.00003 -0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 2.69984 2.63470 2.65051 2.79867 2.37493 2.83554 2.89930 2.08674 2.09335 2.60941 2.68103 2.67658 2.74578 2.05398 2.62486 2.77906 2.66879 2.07145 2.67278 2.07354 2.05183 2.67375 2.07109 2.67034 2.07102 2.07062 2.07679 2.08457 2.08467 1.87032 2.00986 1.99616 1.88535 1.89279 1.91068 1.91096 1.86316 2.03046 1.89754 2.35495 2.10791 2.10062 2.07460 1.87595 2.21527 2.19196 1.86575 2.24743 2.17000 2.10319 2.08642 2.09357 2.10696 2.08747 2.08875 1.91521 2.04543 2.32252 2.09954 2.09004 2.09360 2.09577 2.09150 2.09592 2.08631 2.09863 2.09825 2.14585 1.93663 2.20071 1.82923 1.92546 1.92563 1.94009 1.93995 1.90290 3.11999 -0.00202 0.00222 3.13669 0.00176 -3.13988 3.13733 1.04751 -1.05612 -1.43606 1.67934 2.71505 -0.45274 0.70192 -2.46587 1.01310 -2.14024 3.13129 -0.02206 -1.11496 2.01488 0.00107 3.13782 -3.11573 0.02102 3.12936 -0.01609 -0.00065 3.13708 -3.12897 0.01190 0.00109 -3.14123 0.00028 -3.13708 -3.13655 0.00927 -0.00156 -3.13449 3.13603 0.00310 0.00051 -3.14114 -3.13617 0.00536 -0.00011 3.14151 -3.13782 0.00379 -0.00077 -3.14152 3.14155 0.00079 0.00044 3.14130 -3.14118 -0.00031 -0.00001 -3.14087 3.14075 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001072 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.138393e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 16 5 11 15 16 15 5 6 17 18 7 9 10 8 19 11 15 12 20 13 21 22 14 23 14 24 25 26 27 28 1.4287 1.3942 1.4026 1.481 1.2568 1.5005 1.5342 1.1043 1.1077 1.3808 1.4187 1.4164 1.453 1.0869 1.389 1.4706 1.4123 1.0962 1.4144 1.0973 1.0858 1.4149 1.096 1.4131 1.0959 1.0957 1.099 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 5 5 5 6 6 17 1 1 4 4 4 9 5 5 8 7 7 11 6 6 12 6 6 13 1 1 8 9 9 14 10 10 14 12 12 13 2 2 3 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 16 6 17 18 17 18 18 4 7 7 9 10 10 8 19 19 11 15 15 12 20 20 13 21 21 8 22 22 14 23 23 14 24 24 13 25 25 3 8 8 26 27 28 27 28 28 107.1618 115.1549 114.3693 108.0213 108.4461 109.4754 109.4923 106.7544 116.3347 108.7216 134.9306 120.7759 120.3552 118.8656 107.4838 126.9281 125.5875 106.8994 128.7669 124.3332 120.5043 119.5416 119.9538 120.72 119.6027 119.6773 109.7333 117.1923 133.0727 120.2942 119.7513 119.9546 120.0787 119.8342 120.0871 119.5372 120.2421 120.2207 122.9481 110.9614 126.0904 104.8052 110.3189 110.3286 111.161 111.1539 109.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 16 16 15 15 15 6 6 17 17 18 18 5 5 17 17 18 18 1 1 4 4 4 4 10 10 4 4 9 9 5 5 19 19 7 7 15 15 7 7 11 11 6 6 20 20 6 6 21 21 9 9 23 23 10 10 24 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 11 11 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554082 0.000000 4.268453 2.301997 0.000000 2.403040 5.452612 6.062890 0.000000 1.339139 4.132768 4.550253 1.515374 0.000000 3.240650 6.157785 6.804639 1.491492 2.520817 0.000000 2.247583 2.847303 3.709105 2.610589 1.344461 3.457769 0.000000 2.247407 2.334649 2.384374 3.688390 2.185301 4.501986 1.415307 0.000000 3.571284 7.095739 7.383247 2.500264 3.352310 1.395055 4.446426 5.219188 0.000000 4.318093 6.254894 7.280112 2.500399 3.352853 1.395018 3.863441 5.050289 2.416158 0.000000 1.358724 3.647721 2.948756 3.551587 2.138447 4.354375 2.230908 1.375531 4.745600 5.226176 0.000000 4.811201 7.998790 8.331449 3.782000 4.583197 2.416113 5.527349 6.280553 1.394837 2.789774 5.867675 0.000000 5.388758 7.263374 8.240225 3.782063 4.583589 2.416048 5.070280 6.140946 2.789691 1.394844 6.262689 2.415830 0.000000 5.593710 8.073649 8.723919 4.281341 5.088336 2.789850 5.789639 6.684353 2.415941 2.415989 6.540592 1.394784 1.394776 0.000000 3.624909 1.376358 1.250730 5.066339 3.589077 5.823250 2.567172 1.432525 6.560729 6.202011 2.492857 7.531650 7.221385 7.828015 0.000000 5.909368 1.431687 2.718921 6.881066 5.560925 7.552390 4.278458 3.662981 8.478135 7.565804 4.881467 9.322843 8.501786 9.333580 2.403504 0.000000 3.251744 5.509507 6.456665 1.098244 2.138202 2.130772 2.822635 4.095301 3.346388 2.640854 4.237918 4.504207 4.007995 4.766645 5.359795 6.900599 0.000000 2.521358 6.206702 6.547524 1.098313 2.143026 2.132272 3.390716 4.251777 2.645384 3.345490 3.815266 4.011650 4.504085 4.768404 5.665990 7.633166 1.742139 0.000000 3.285219 2.742075 4.230683 3.018564 2.175627 3.741951 1.080806 2.249209 4.925714 3.780501 3.284853 5.899934 4.983986 5.924349 2.989805 4.090888 2.874493 3.935129 0.000000 3.269662 7.332245 7.323041 2.719676 3.424142 2.162556 4.665990 5.241616 1.086773 3.405902 4.506455 2.146860 3.876399 3.395819 6.620234 8.723019 3.688865 2.470275 5.325826 0.000000 4.605237 5.807598 7.136558 2.720092 3.425308 2.162667 3.623062 4.937694 3.406024 1.086834 5.372461 3.876542 2.146855 3.395869 5.971485 7.068856 2.463608 3.686365 3.251248 4.312401 0.000000 2.067524 4.295134 2.981290 4.446393 3.137995 5.183230 3.303766 2.264125 5.351524 6.140510 1.080730 6.422467 7.093241 7.216993 2.977931 5.354781 5.205984 4.541540 4.343063 4.947783 6.376970 0.000000 5.395258 8.824012 8.944718 4.652725 5.386614 3.400308 6.390809 7.005660 2.154053 3.875795 6.434884 1.086021 3.399944 2.153903 8.248678 10.132727 5.448046 4.712958 6.855969 2.469274 4.962557 6.843567 0.000000 6.291820 7.609186 8.793120 4.652863 5.387231 3.400294 5.676902 6.781957 3.875812 2.154062 7.066143 3.400064 1.086122 2.154018 7.739458 8.754522 4.708397 5.447110 5.410469 4.962515 2.469141 7.934697 4.296858 0.000000 6.602358 8.944601 9.587322 5.367417 6.140500 3.875925 6.791411 7.641508 3.400146 3.400173 7.500692 2.154031 2.154012 1.086075 8.725809 10.150463 5.831659 5.833454 6.893406 4.290674 4.290670 8.130870 2.480723 2.480807 0.000000 6.591782 2.054564 3.788897 7.237050 6.050113 7.861449 4.713848 4.388059 8.894351 7.700221 5.696404 9.690253 8.607437 9.559808 3.303908 1.093110 7.114685 8.062037 4.276409 9.243786 7.076877 6.281522 10.563064 8.737170 10.349663 0.000000 6.221964 2.078984 2.719120 7.355732 5.996057 7.876026 4.775754 4.020331 8.686275 7.874332 5.119014 9.425405 8.682987 9.423859 2.705883 1.093907 7.498246 8.125888 4.690160 8.934325 7.471665 5.468377 10.172914 8.920539 10.170566 1.779005 0.000000 6.223227 2.078991 2.719228 7.356903 5.996984 8.182782 4.776315 4.020969 9.092610 8.320142 5.120132 10.032589 9.338323 10.144783 2.705992 1.093836 7.362933 8.000188 4.690536 9.235892 7.829275 5.469684 10.820934 9.652584 11.005564 1.779033 1.799519 0.000000 1.1925417 0.2327218 0.2143155 -9.96238 -9.94673 -9.92324 -9.91328 -9.91206 -9.90605 -9.90329 -9.90278 -9.90196 -9.90158 -9.90076 -1.07581 -1.01955 -0.93234 -0.79201 -0.77016 -0.73961 -0.69181 -0.68143 -0.67680 -0.62782 -0.59567 -0.55201 -0.54135 -0.53676 -0.49438 -0.49145 -0.46588 -0.44106 -0.43942 -0.42809 -0.41485 -0.41066 -0.40683 -0.38982 -0.38011 -0.37779 -0.37260 -0.36836 -0.35927 -0.34650 -0.33647 -0.32252 -0.30509 -0.30130 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22.55886 22.56057 22.63551 22.66358 22.68293 22.68718 22.76939 22.80468 41.49339 41.51462 41.56069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84880 -18.80532 -18.75109 -10.02792 -9.96262 -9.96238 -9.94673 -9.92324 -9.91328 -9.91206 -9.90605 -9.90329 -9.90278 -9.90196 -9.90158 -9.90076 -1.07581 -1.01955 -0.93234 -0.79201 -0.77016 -0.73961 -0.69181 -0.68143 -0.67680 -0.62782 -0.59567 -0.55201 -0.54135 -0.53676 -0.49438 -0.49145 -0.46588 -0.44106 -0.43942 -0.42809 -0.41485 -0.41066 -0.40683 -0.38982 -0.38011 -0.37779 -0.37260 -0.36836 -0.35927 -0.34650 -0.33647 -0.32252 -0.30509 -0.30130 -0.29865 -0.26456 -0.25543 -0.23012 -0.22714 -0.22332 -0.21155 -0.07375 -0.03816 -0.03651 -0.01129 0.05966 0.06854 0.08032 0.09447 0.09765 0.09930 0.11247 0.12203 0.13283 0.13814 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0.00621 -0.01708 0.00226 -0.00077 0.01594 0.00242 0.02264 0.05706 -0.01297 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85929 0.96064 0.85674 1.12629 1.19130 1.15252 0.24252 0.31150 0.32855 1.13229 0.85940 0.94530 0.87118 1.12797 1.08521 1.24299 0.30398 0.24706 0.44099 1.13251 0.85918 0.97369 0.85642 1.15259 1.19588 1.03431 0.32274 0.39926 0.32751 1.17414 0.81413 0.71822 0.75196 0.86835 0.95045 0.90983 0.09915 0.24632 0.18095 1.17433 0.81395 0.77287 0.28341 0.94345 0.79892 0.83147 -0.09973 -0.00020 0.08958 1.17436 0.81394 0.76040 0.34070 0.84560 0.92216 0.84003 0.01167 -0.21029 -0.00433 1.17421 0.81404 0.74236 0.54790 0.88819 0.93785 0.86304 0.08260 0.22081 0.21112 1.17420 0.81397 0.75639 0.35012 0.90671 0.90392 0.87274 -0.01979 -0.07031 0.10409 1.17435 0.81402 0.75311 0.53086 0.85502 0.93968 0.84072 0.13046 0.22260 0.14153 1.17435 0.81403 0.75317 0.52540 0.86154 0.92186 0.85255 0.17150 0.09542 0.22378 1.17435 0.81401 0.76929 0.50349 0.74704 0.95956 0.87098 0.10800 0.14957 0.18515 1.17438 0.81411 0.75676 0.50469 0.85547 0.92543 0.84323 0.14609 0.01938 0.19168 1.17438 0.81411 0.75635 0.50710 0.84987 0.94069 0.83404 0.09506 0.15536 0.10952 1.17438 0.81414 0.75552 0.51731 0.86329 0.91883 0.84419 0.18322 0.00383 0.16914 1.17453 0.81377 0.80096 0.23203 0.90769 0.79319 0.78482 0.09697 0.11554 0.14680 1.17428 0.81435 0.75164 0.65295 0.76199 0.92363 0.97917 0.08147 0.17453 0.19571 0.51344 0.25513 0.51230 0.25319 0.51060 0.20185 0.52001 0.23411 0.52095 0.24578 0.51121 0.20466 0.52068 0.24812 0.52079 0.24861 0.52046 0.24576 0.51613 0.25014 0.51410 0.24513 0.51417 0.24563 1.2241 -1.6408 1.4083 2.4848 -91.8267 -83.6388 -92.1079 8.7371 -7.7983 -0.9179 -2.6356 5.5523 -2.9167 8.7371 -7.7983 -0.9179 1.2825 -0.3378 2.3989 -5.2800 -57.5981 -1.3725 12.6191 3.0872 -3.2696 -4.9147 -5231.9891 -816.1314 -420.7048 234.2634 -291.6587 -26.9354 -15.5023 2.3858 3.3769 -886.2773 -980.0162 -205.2000 35.8274 6.4554 3.2525 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613359 0.000000 4.349100 2.337545 0.000000 2.488919 5.542359 6.203649 0.000000 1.428690 4.223608 4.705169 1.500516 0.000000 3.281867 6.334020 6.968266 1.534241 2.550539 0.000000 2.283475 2.887596 3.788801 2.661746 1.380833 3.587346 0.000000 2.276174 2.367634 2.433016 3.777628 2.285506 4.624397 1.453018 0.000000 3.292236 6.829076 7.051157 2.567927 3.143559 1.418738 4.229816 4.908799 0.000000 4.612665 6.986790 7.952885 2.560554 3.659826 1.416391 4.425309 5.629188 2.441141 0.000000 1.394221 3.691878 2.997219 3.666585 2.271677 4.445903 2.283420 1.389015 4.416804 5.681177 0.000000 4.615743 7.851096 8.084999 3.867310 4.476196 2.457931 5.430076 6.078775 1.412268 2.819480 5.623429 0.000000 5.637520 7.991297 8.885388 3.865647 4.856003 2.460353 5.586735 6.677183 2.823942 1.414367 6.665964 2.443363 0.000000 5.642902 8.386813 8.948303 4.380324 5.191375 2.846148 6.018063 6.875501 2.452009 2.449614 6.645274 1.414887 1.413083 0.000000 3.689995 1.402581 1.256769 5.189581 3.721084 5.992173 2.636264 1.470605 6.258458 6.887991 2.529075 7.333246 7.880297 8.082487 0.000000 6.004933 1.481036 2.730664 7.021281 5.700395 7.781084 4.368562 3.729543 8.238036 8.379112 4.949398 9.198209 9.327254 9.709161 2.434473 0.000000 3.364571 5.571831 6.595226 1.104254 2.120411 2.168632 2.854759 4.184856 3.466373 2.624561 4.371489 4.626431 4.037116 4.858603 5.475516 7.015292 0.000000 2.619699 6.266499 6.678370 1.107744 2.128501 2.171451 3.413312 4.323091 2.893206 3.247263 3.933446 4.213654 4.467262 4.858818 5.768666 7.740552 1.775306 0.000000 3.339066 2.731287 4.266660 3.099714 2.211688 3.946334 1.086921 2.265129 4.810659 4.462782 3.330740 5.907785 5.630806 6.265447 3.017843 4.136842 2.918822 3.975766 0.000000 2.647671 6.650734 6.530681 2.768411 2.977817 2.178980 4.125242 4.520384 1.096162 3.435004 3.758385 2.177610 3.920097 3.444074 5.877938 8.044443 3.829924 2.862121 4.910696 0.000000 5.060179 6.940405 8.172032 2.758706 3.891182 2.178447 4.479277 5.829516 3.436839 1.097272 6.072634 3.916745 2.177434 3.441278 7.023536 8.304012 2.358002 3.473764 4.291186 4.343369 0.000000 2.122815 4.325581 3.003841 4.581874 3.282993 5.273035 3.359256 2.273372 5.016714 6.569852 1.085782 6.144024 7.469578 7.289570 2.989777 5.395127 5.363813 4.697751 4.386779 4.191595 7.044404 0.000000 5.055876 8.417948 8.391293 4.741896 5.183842 3.447936 6.130692 6.575503 2.175273 3.915444 5.967102 1.095972 3.437592 2.179818 7.776257 9.717712 5.595785 4.981672 6.706854 2.503447 5.012712 6.314630 0.000000 6.646462 8.647382 9.723118 4.737631 5.758039 3.449764 6.374100 7.535666 3.919863 2.178024 7.640034 3.438739 1.095936 2.179587 8.674134 9.932069 4.712856 5.358590 6.266552 5.016019 2.502862 8.482154 4.346416 0.000000 6.653574 9.289120 9.824309 5.476042 6.256105 3.941872 7.037250 7.845620 3.445218 3.443747 7.606892 2.182698 2.180845 1.095724 8.998162 10.562426 5.933308 5.933025 7.258891 4.349292 4.347057 8.197743 2.513988 2.514007 0.000000 6.656471 2.057442 3.797783 7.330700 6.138918 8.065976 4.761569 4.424587 8.658999 8.496924 5.741000 9.580373 9.436372 9.945448 3.316460 1.098985 7.172275 8.118144 4.280407 8.590269 8.301849 6.305820 10.179990 9.935793 10.782400 0.000000 6.310068 2.131884 2.709986 7.495579 6.138839 8.095239 4.865715 4.078742 8.394722 8.707391 5.174251 9.246333 9.533584 9.787311 2.724430 1.103107 7.603148 8.244748 4.739487 8.173776 8.740770 5.492542 9.668920 10.151191 10.571357 1.816555 0.000000 6.310478 2.132045 2.715347 7.501825 6.139462 8.404938 4.867531 4.082041 8.854254 9.099701 5.176501 9.900237 10.122936 10.495666 2.728096 1.103158 7.505641 8.103943 4.743062 8.563331 9.013667 5.493189 10.399329 10.771809 11.387971 1.816519 1.796478 0.000000 1.2053405 0.2157594 0.2056614 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 179 180 180 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6357 LenP2D= 21082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.010568748237 -726.983102236911 0.027466511326 -727.172379612297 -0.189277375386 -727.140907316570 0.031472295727 -727.270026334408 -0.129119017838 -727.286251126325 -0.016224791917 -727.287682344507 -0.001431218182 -727.287992061200 -0.000309716693 -727.287999048478 -0.000006987277 -727.288013799840 -0.000014751363 -727.288012783621 0.000001016220 -727.288014150695 -0.000001367074 -727.288014158602 -0.000000007907 -727.288014200726 -0.000000042124 -727.288014204067 -0.000000003341 -727.288014204215 -0.000000000149 -727.288014204225 -0.000000000010 -727.288014204 17 7.249724766110e+02 -3.696064492357e+03 1.244554371200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81617505e-01 -6.45559094e-01 5.54055456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 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 -0.000620215 0.032018509 -0.017985213 0.023228569 -0.008843684 0.016011542 -0.010416521 0.006207884 -0.008252857 -0.016185682 0.004239975 0.012065489 0.077480769 -0.021471501 0.052307456 -0.003893711 0.003242000 0.003865371 -0.008136437 -0.025240827 0.010016743 -0.005641151 0.003167894 -0.005113041 0.003188173 0.008271328 -0.005087595 -0.000515683 -0.009324093 0.002243763 -0.029208981 0.024059497 -0.027856203 0.005646558 0.006529020 -0.007390096 0.001376814 -0.011470997 0.000807056 0.009861976 -0.005435791 -0.007885276 -0.016819236 0.002300943 -0.009330122 -0.015724933 -0.007644785 -0.003465824 -0.002370457 -0.004000444 0.003009846 -0.000985006 0.005890663 -0.000976629 -0.001308434 -0.002421388 0.000908821 -0.002686386 0.006147328 0.001112084 -0.004324111 -0.002427731 0.004980194 -0.005368857 0.000014726 -0.002445612 0.003714775 0.003839403 -0.004173762 0.001498244 -0.006571093 0.000426056 0.004943132 -0.002750433 -0.003723425 0.004678588 -0.003392024 0.004080568 -0.004444281 0.001128396 -0.006654077 -0.006967517 0.003937226 -0.001495256 0.077480769 0.014247634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.307554977632 -727.307590173574 -0.000035195942 -727.307590223972 -0.000000050398 -727.307590246782 -0.000000022810 -727.307590330613 -0.000000083831 -727.307590334554 -0.000000003942 -727.307590334671 -0.000000000116 -727.307590334732 -0.000000000061 -727.307590334727 0.000000000005 -727.307590335 9 7.238015212992e+02 -3.657531337954e+03 1.226110256777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841386 -18.806952 -18.757581 -10.032268 -9.971031 -9.968684 -9.950154 -9.930711 -9.924331 -9.921831 -9.915866 -9.909046 -9.908415 -9.908100 -9.907514 -9.904860 -1.028766 -1.005209 -0.927680 -0.782391 -0.753029 -0.734048 -0.683556 -0.675662 -0.663780 -0.628236 -0.581168 -0.548383 -0.537650 -0.529178 -0.493484 -0.480663 -0.462043 -0.436483 -0.425311 -0.416232 -0.408953 -0.405873 -0.405141 -0.391335 -0.375154 -0.373202 -0.370254 -0.366333 -0.353955 -0.352865 -0.331305 -0.318165 -0.307462 -0.305863 -0.300142 -0.258547 -0.255372 -0.229610 -0.227948 -0.223889 -0.212646 -0.077339 -0.041868 -0.040961 -0.025649 0.043000 0.058116 0.065483 0.086444 0.091447 0.095692 0.104476 0.108491 0.122682 0.129306 0.135211 0.147472 0.148507 0.152027 0.159513 0.166430 0.172891 0.178741 0.179664 0.191857 0.215469 0.218617 0.224183 0.227936 0.234539 0.255043 0.264435 0.266205 0.268582 0.271597 0.283316 0.289130 0.294002 0.308611 0.316391 0.320636 0.324747 0.327271 0.337226 0.348625 0.355492 0.365730 0.371040 0.376164 0.383895 0.389285 0.398226 0.405916 0.411064 0.419951 0.436355 0.440382 0.450384 0.456478 0.468880 0.477857 0.496200 0.497294 0.513284 0.521044 0.534497 0.569865 0.594345 0.605934 0.622075 0.630026 0.634186 0.657468 0.661142 0.688202 0.702750 0.735743 0.740530 0.778085 0.787835 0.804255 0.823932 0.842194 0.852239 0.877037 0.888574 0.910246 0.916441 0.927438 0.949354 0.973822 0.993298 1.005632 1.026675 1.032850 1.043437 1.077080 1.090665 1.102758 1.125543 1.139187 1.179074 1.224798 1.237449 1.271882 1.315166 1.337942 1.362783 1.483391 1.663440 1.693478 1.735403 22.271931 22.366069 22.453118 22.506002 22.541089 22.545724 22.553218 22.624329 22.651460 22.661750 22.676247 22.732347 22.775614 41.484218 41.507165 41.552107 29.115844 29.116140 29.117241 15.956275 15.956280 15.955256 15.958537 15.953310 15.955642 15.956078 15.953637 15.955927 15.955099 15.956028 15.956314 15.954734 2.489101 2.489149 2.816830 1.483072 1.811599 1.575676 1.708406 1.607037 1.704245 1.602408 1.766198 1.457556 1.548760 1.613511 1.460666 1.633968 1.036377 1.504445 1.305067 1.343376 1.428450 1.983164 1.433574 1.461827 1.207579 1.505822 1.316299 1.567263 1.499338 1.439660 2.002726 1.116468 1.468472 2.200281 1.389299 1.825847 2.169823 2.344110 1.133855 1.316602 1.360513 2.077000 1.493425 1.375978 1.779645 2.069497 1.879207 1.860947 1.396275 1.338012 1.343116 1.497566 1.286840 1.819441 1.203636 1.235562 1.369147 1.281291 1.269718 1.687573 1.715190 1.102031 1.508404 1.303840 1.632221 1.067382 1.079654 1.424319 1.159823 1.426867 1.572113 1.453334 1.695620 1.523577 1.418801 1.489231 1.657123 1.455803 1.668602 1.698320 1.625848 1.538714 1.569229 1.699561 1.605151 1.838861 1.932435 2.098216 1.778132 1.648009 1.683928 1.736996 1.790581 1.807045 2.234820 1.638581 1.746909 2.196881 2.265907 2.019166 1.875267 1.927917 2.040256 2.806516 2.271427 1.752143 2.109022 2.252871 2.250168 2.890346 2.778051 2.193431 2.370267 2.235916 2.445847 2.729647 2.770581 2.389118 2.721119 2.763546 2.507894 2.690267 2.523565 2.973618 2.777306 2.818919 2.917429 2.671906 2.927261 2.931954 2.955642 3.016467 2.940425 2.960234 2.859534 2.505235 2.766959 2.725273 2.760858 2.653709 2.740236 2.548022 2.986135 2.839717 2.825845 2.710685 2.850495 2.788070 2.916832 5.045331 5.330319 5.401918 57.409962 57.408637 57.405994 57.391381 57.405366 57.401490 57.406076 57.403901 57.398523 57.382565 57.395486 57.386632 57.382850 105.846076 105.848503 105.840802 7.238015212992D+02 PT4986.700S 2017-06-16T03:10:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.161643 -0.256372 -0.254095 -0.713497 0.391950 0.505772 -0.482126 0.207966 -0.402370 -0.393615 -0.281444 -0.231235 -0.236485 -0.243848 0.133709 -0.509723 0.231431 0.234507 0.287549 0.245882 0.233278 0.284132 0.231200 0.230599 0.233778 0.233728 0.240772 0.240201 0.00000 -9.96868 -9.95015 -9.93071 -9.92433 -9.92183 -9.91587 -9.90905 -9.90842 -9.90810 -9.90751 -9.90486 -1.02877 -1.00521 -0.92768 -0.78239 -0.75303 -0.73405 -0.68356 -0.67566 -0.66378 -0.62824 -0.58117 -0.54838 -0.53765 -0.52918 -0.49348 -0.48066 -0.46204 -0.43648 -0.42531 -0.41623 -0.40895 -0.40587 -0.40514 -0.39133 -0.37515 -0.37320 -0.37025 -0.36633 -0.35395 -0.35286 -0.33130 -0.31816 -0.30746 -0.30586 -0.30014 -0.25855 -0.25537 -0.22961 -0.22795 -0.22389 -0.21265 -0.07734 -0.04187 -0.04096 -0.02565 0.04300 0.05812 0.06548 0.08644 0.09145 0.09569 0.10448 0.10849 0.12268 0.12931 0.13521 0.14747 0.14851 0.15203 0.15951 0.16643 0.17289 0.17874 0.17966 0.19186 0.21547 0.21862 0.22418 0.22794 0.23454 0.25504 0.26443 0.26621 0.26858 0.27160 0.28332 0.28913 0.29400 0.30861 0.31639 0.32064 0.32475 0.32727 0.33723 0.34863 0.35549 0.36573 0.37104 0.37616 0.38390 0.38929 0.39823 0.40592 0.41106 0.41995 0.43636 0.44038 0.45038 0.45648 0.46888 0.47786 0.49620 0.49729 0.51328 0.52104 0.53450 0.56987 0.59435 0.60593 0.62208 0.63003 0.63419 0.65747 0.66114 0.68820 0.70275 0.73574 0.74053 0.77809 0.78783 0.80425 0.82393 0.84219 0.85224 0.87704 0.88857 0.91025 0.91644 0.92744 0.94935 0.97382 0.99330 1.00563 1.02668 1.03285 1.04344 1.07708 1.09067 1.10276 1.12554 1.13919 1.17907 1.22480 1.23745 1.27188 1.31517 1.33794 1.36278 1.48339 1.66344 1.69348 1.73540 22.27193 22.36607 22.45312 22.50600 22.54109 22.54572 22.55322 22.62433 22.65146 22.66175 22.67625 22.73235 22.77561 41.48422 41.50716 41.55211 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 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.95870 0.89482 1.11322 1.16175 1.14051 0.27525 0.34140 0.35830 1.13241 0.85927 0.95235 0.89373 1.09243 1.08460 1.23419 0.30391 0.27612 0.44884 1.13254 0.85916 0.97575 0.85800 1.16152 1.17970 1.03287 0.33372 0.38789 0.32962 1.17418 0.81415 0.71827 0.74524 0.85770 0.95135 0.90135 0.09462 0.25737 0.17270 1.17450 0.81398 0.77343 0.33509 0.93864 0.74927 0.81828 -0.09057 -0.01967 0.10656 1.17443 0.81401 0.75811 0.38308 0.83306 0.86821 0.86845 0.02810 -0.10360 -0.11460 1.17430 0.81407 0.74393 0.58012 0.87256 0.92820 0.84123 0.08143 0.23020 0.21087 1.17429 0.81405 0.75386 0.39273 0.88817 0.89198 0.85954 -0.02983 -0.08167 0.11175 1.17439 0.81404 0.75180 0.56017 0.85731 0.88481 0.87160 0.14880 0.22896 0.08571 1.17440 0.81407 0.75258 0.54906 0.85265 0.86826 0.88920 0.15408 0.15756 0.21824 1.17444 0.81406 0.77021 0.52077 0.73686 0.95686 0.84695 0.10407 0.14430 0.18380 1.17442 0.81414 0.75625 0.52026 0.84493 0.86827 0.88872 0.08837 0.08949 0.17277 1.17442 0.81415 0.75614 0.51927 0.85044 0.88015 0.87150 0.14133 0.17538 0.03776 1.17442 0.81418 0.75538 0.53285 0.85939 0.86406 0.87895 0.18420 0.07362 0.10818 1.17460 0.81380 0.79944 0.27547 0.89339 0.78354 0.77578 0.09449 0.11370 0.14666 1.17437 0.81433 0.75179 0.66873 0.73231 0.92961 0.96733 0.07993 0.18481 0.19502 0.50990 0.25849 0.50599 0.24966 0.50853 0.20664 0.51421 0.23413 0.51660 0.25554 0.50741 0.20745 0.51600 0.25768 0.51611 0.25759 0.51585 0.25495 0.51320 0.25478 0.50974 0.24748 0.50980 0.24813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.235603 -0.277859 -0.250762 -0.686939 0.400495 0.490737 -0.476911 0.225144 -0.377571 -0.430078 -0.252329 -0.217622 -0.220535 -0.245235 0.129134 -0.498224 0.231615 0.244343 0.284827 0.251664 0.227866 0.285144 0.226322 0.226291 0.229203 0.232028 0.242779 0.242075 0.00000 3.99761514e-01 -7.05505211e-01 5.20648799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0161 -1.7932 1.3234 2.4494 -89.1036 -87.3797 -89.8004 6.5076 -5.5013 -2.3308 -0.3423 1.3815 -1.0392 6.5076 -5.5013 -2.3308 -18.2969 5.1459 -2.1786 -8.0985 -77.3655 -1.1966 20.5836 1.8762 -2.1992 -12.5424 -5438.5529 -736.8273 -509.3204 248.0199 -264.9806 49.5692 -2.8177 -43.9927 16.4974 -956.2161 -1035.5109 -200.5346 43.8109 7.9447 33.0856 0 -727.3075903 5.201E-9 6.996E-6 -0.2545143,1.0271189,-0.7726046,4.838223,-4.0900577,-1.7329132 C01 [X(C13H12O3)] 0.3997615 -0.7055052 0.5206488 @ -0.000003623 0.000003945 0.000004527 -0.000021487 -0.000010393 -0.000003596 0.000008601 -0.000007228 0.000000343 -0.000010358 -0.000002908 -0.000010790 0.000010296 0.000004633 0.000003319 0.000001503 -0.000013283 0.000003944 -0.000011366 -0.000002843 -0.000015148 0.000009099 -0.000005951 0.000017721 -0.000002141 0.000000079 0.000003158 -0.000002119 0.000003261 0.000002986 0.000004176 0.000002352 -0.000009298 -0.000000346 0.000000995 0.000007640 0.000003026 -0.000002062 -0.000003206 0.000000537 0.000000139 -0.000000797 -0.000011533 0.000018789 -0.000011543 0.000028257 0.000011399 0.000000801 0.000002461 -0.000001216 0.000002238 0.000004144 -0.000001086 0.000006201 0.000001997 0.000001885 0.000004374 0.000001406 0.000002785 0.000000004 -0.000000414 -0.000002707 -0.000001303 -0.000002012 0.000000170 0.000003434 -0.000000208 0.000000610 0.000001733 -0.000000654 -0.000001281 0.000000755 0.000000490 -0.000000376 0.000001979 -0.000003724 -0.000000787 -0.000004113 -0.000002448 0.000001185 -0.000003772 -0.000003558 -0.000000105 -0.000001592 204.13729999999993 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000088529 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12984.inp" -scrdir="/scratch/" chk=000088529-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 000088529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000039 0.089877 0.032628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.351480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.3119487127 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613359 0.000000 4.349100 2.337545 0.000000 2.488919 5.542359 6.203649 0.000000 1.428690 4.223608 4.705169 1.500515 0.000000 3.281867 6.334019 6.968265 1.534240 2.550539 0.000000 2.283476 2.887596 3.788800 2.661746 1.380834 3.587346 0.000000 2.276174 2.367634 2.433016 3.777628 2.285506 4.624397 1.453018 0.000000 3.292237 6.829077 7.051157 2.567928 3.143559 1.418738 4.229816 4.908800 0.000000 4.612665 6.986790 7.952885 2.560554 3.659826 1.416392 4.425309 5.629188 2.441141 0.000000 1.394221 3.691879 2.997219 3.666585 2.271677 4.445902 2.283421 1.389015 4.416805 5.681177 0.000000 4.615743 7.851096 8.084999 3.867310 4.476196 2.457931 5.430076 6.078775 1.412268 2.819481 5.623429 0.000000 5.637521 7.991297 8.885388 3.865647 4.856003 2.460354 5.586735 6.677183 2.823942 1.414367 6.665964 2.443363 0.000000 5.642902 8.386813 8.948302 4.380324 5.191375 2.846148 6.018063 6.875501 2.452008 2.449614 6.645274 1.414887 1.413083 0.000000 3.689995 1.402580 1.256769 5.189581 3.721084 5.992172 2.636264 1.470605 6.258459 6.887991 2.529075 7.333247 7.880297 8.082487 0.000000 6.004933 1.481037 2.730664 7.021281 5.700395 7.781084 4.368562 3.729543 8.238037 8.379112 4.949398 9.198210 9.327254 9.709161 2.434473 0.000000 3.364571 5.571831 6.595226 1.104254 2.120411 2.168632 2.854759 4.184857 3.466373 2.624560 4.371489 4.626431 4.037115 4.858603 5.475516 7.015292 0.000000 2.619700 6.266500 6.678370 1.107744 2.128501 2.171450 3.413312 4.323091 2.893206 3.247262 3.933447 4.213654 4.467262 4.858818 5.768666 7.740552 1.775306 0.000000 3.339066 2.731286 4.266660 3.099714 2.211687 3.946334 1.086920 2.265128 4.810659 4.462782 3.330740 5.907785 5.630806 6.265447 3.017843 4.136842 2.918822 3.975765 0.000000 2.647671 6.650733 6.530681 2.768411 2.977817 2.178980 4.125242 4.520384 1.096163 3.435004 3.758384 2.177610 3.920097 3.444075 5.877938 8.044443 3.829924 2.862121 4.910696 0.000000 5.060180 6.940404 8.172031 2.758706 3.891182 2.178448 4.479277 5.829515 3.436839 1.097272 6.072634 3.916745 2.177435 3.441278 7.023535 8.304012 2.358001 3.473763 4.291186 4.343369 0.000000 2.122814 4.325582 3.003841 4.581874 3.282993 5.273034 3.359256 2.273372 5.016715 6.569852 1.085782 6.144024 7.469578 7.289570 2.989778 5.395128 5.363813 4.697751 4.386779 4.191594 7.044404 0.000000 5.055876 8.417948 8.391294 4.741896 5.183842 3.447935 6.130692 6.575504 2.175272 3.915444 5.967102 1.095972 3.437593 2.179818 7.776258 9.717713 5.595785 4.981672 6.706854 2.503447 5.012712 6.314631 0.000000 6.646463 8.647381 9.723118 4.737631 5.758039 3.449764 6.374100 7.535666 3.919863 2.178024 7.640034 3.438739 1.095936 2.179587 8.674134 9.932069 4.712855 5.358590 6.266552 5.016019 2.502863 8.482154 4.346415 0.000000 6.653575 9.289119 9.824308 5.476042 6.256105 3.941872 7.037249 7.845620 3.445217 3.443747 7.606892 2.182698 2.180845 1.095724 8.998161 10.562426 5.933308 5.933024 7.258891 4.349292 4.347058 8.197743 2.513988 2.514006 0.000000 6.656471 2.057442 3.797783 7.330700 6.138918 8.065976 4.761569 4.424587 8.658999 8.496924 5.741000 9.580373 9.436372 9.945448 3.316460 1.098985 7.172275 8.118144 4.280407 8.590269 8.301848 6.305820 10.179990 9.935793 10.782399 0.000000 6.310068 2.131884 2.709985 7.495578 6.138839 8.095239 4.865714 4.078741 8.394722 8.707391 5.174250 9.246333 9.533584 9.787311 2.724429 1.103107 7.603148 8.244748 4.739487 8.173775 8.740769 5.492542 9.668921 10.151191 10.571356 1.816555 0.000000 6.310477 2.132046 2.715347 7.501825 6.139462 8.404937 4.867531 4.082040 8.854255 9.099701 5.176501 9.900237 10.122937 10.495666 2.728095 1.103159 7.505641 8.103943 4.743062 8.563331 9.013667 5.493189 10.399330 10.771810 11.387971 1.816520 1.796478 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,12,13,9,10,4,7,11,6,8,5,15,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s7;s6;s6;s1s8;s9;s10;s12s13;s2s3s8;s2;s4;s4;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2053404 0.2157594 0.2056614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6357 LenP2D= 21082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.051364397811 -727.003689136504 0.047675261307 -727.192465912509 -0.188776776005 -727.168127765351 0.024338147158 -727.285158779605 -0.117031014254 -727.305671490439 -0.020512710834 -727.307071100331 -0.001399609891 -727.307459696576 -0.000388596245 -727.307470913445 -0.000011216869 -727.307507745301 -0.000036831856 -727.307506569674 0.000001175628 -727.307508198059 -0.000001628385 -727.307508188619 0.000000009441 -727.307508251390 -0.000000062772 -727.307508254680 -0.000000003290 -727.307508254940 -0.000000000260 -727.307508254943 -0.000000000003 -727.307508254945 -0.000000000002 -727.307508255 18 7.238019585818e+02 -3.657531896697e+03 1.226110481147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 2.79D+02 6.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.05D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.03D-01 6.63D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.87D-04 2.83D-03. 60 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 3.09D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 3.07D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 8.11D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.098 -6.253 138.581 4.652 16.043 108.135 288.979 -18.437 296.413 7.015 52.427 200.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1342.300S 2017-06-16T03:16:34.000+02:00 -18.84139 -18.80694 -18.75758 -10.03226 -9.97105 -9.96868 -9.95015 -9.93071 -9.92434 -9.92181 -9.91588 -9.90903 -9.90840 -9.90808 -9.90750 -9.90484 -1.02877 -1.00521 -0.92768 -0.78236 -0.75303 -0.73404 -0.68356 -0.67567 -0.66378 -0.62824 -0.58117 -0.54838 -0.53765 -0.52918 -0.49348 -0.48066 -0.46200 -0.43649 -0.42531 -0.41623 -0.40895 -0.40587 -0.40514 -0.39134 -0.37517 -0.37320 -0.37026 -0.36633 -0.35395 -0.35287 -0.33131 -0.31816 -0.30746 -0.30586 -0.30014 -0.25855 -0.25537 -0.22961 -0.22795 -0.22389 -0.21265 -0.07734 -0.04187 -0.04095 -0.02565 0.04301 0.05811 0.06549 0.08644 0.09146 0.09572 0.10449 0.10849 0.12269 0.12931 0.13522 0.14747 0.14851 0.15203 0.15952 0.16644 0.17290 0.17875 0.17967 0.19186 0.21548 0.21863 0.22418 0.22794 0.23453 0.25504 0.26449 0.26623 0.26859 0.27161 0.28333 0.28914 0.29399 0.30863 0.31641 0.32066 0.32473 0.32727 0.33723 0.34867 0.35549 0.36574 0.37104 0.37617 0.38394 0.38932 0.39825 0.40611 0.41108 0.41999 0.43640 0.44041 0.45038 0.45647 0.46890 0.47787 0.49619 0.49725 0.51327 0.52106 0.53450 0.56984 0.59435 0.60593 0.62208 0.63004 0.63416 0.65743 0.66112 0.68822 0.70275 0.73573 0.74057 0.77808 0.78780 0.80425 0.82394 0.84219 0.85225 0.87704 0.88859 0.91025 0.91648 0.92744 0.94934 0.97382 0.99330 1.00565 1.02668 1.03284 1.04345 1.07708 1.09067 1.10275 1.12555 1.13919 1.17908 1.22486 1.23745 1.27188 1.31517 1.33793 1.36276 1.48337 1.66345 1.69349 1.73540 22.27194 22.36608 22.45311 22.50600 22.54110 22.54573 22.55324 22.62433 22.65147 22.66174 22.67627 22.73234 22.77563 41.48421 41.50717 41.55211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.235584 -0.277848 -0.250776 -0.686917 0.400212 0.490711 -0.476644 0.225170 -0.377322 -0.430162 -0.252383 -0.217629 -0.220529 -0.245252 0.129125 -0.498206 0.231616 0.244359 0.284786 0.251632 0.227830 0.285175 0.226313 0.226263 0.229190 0.232011 0.242778 0.242079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.235584 -0.277848 -0.250776 -0.210942 0.400212 0.490711 -0.191859 0.225170 -0.125691 -0.202331 0.032792 0.008684 0.005735 -0.016061 0.129125 0.218663 0.00000 -4.16774206e-01 7.84525302e-01 3.73359811e-01 1.89098163e+02 -6.25336392e+00 1.38580771e+02 4.65153923e+00 1.60426989e+01 1.08134835e+02 -15.2166 -6.9361 0.0005 0.0009 0.0010 0.9940 11.8440 20.9690 45.7242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8003 20.4359 45.6162 78.0963 92.2364 108.3919 110.9983 174.9190 222.3019 251.1711 290.9545 308.7401 327.4045 383.5435 403.2526 457.6729 487.2934 554.9382 588.0115 613.5901 637.8167 697.5554 711.7462 719.9721 738.8173 771.7940 794.7988 807.7794 847.4938 853.7024 862.4467 887.0879 910.2232 944.3865 976.6331 977.3769 990.4065 995.9454 1026.9397 1064.0477 1077.5541 1106.3443 1113.1410 1124.1360 1148.5868 1160.4748 1172.5063 1190.8830 1203.3628 1221.8689 1273.3143 1299.4271 1334.8655 1370.0583 1382.9736 1424.4296 1440.0777 1449.8966 1451.6076 1463.6273 1483.3162 1534.7867 1594.2410 1602.2069 1613.6028 1638.1097 2991.5634 3003.3261 3061.1778 3104.0495 3117.0734 3125.3005 3137.4360 3147.6471 3147.9148 3163.9790 3244.3510 3267.4178 3.9493 4.9047 5.7314 3.5512 1.3802 3.9862 3.0571 4.5377 4.9599 4.9846 3.5660 8.1595 2.3846 5.3312 2.8152 3.4642 4.9658 5.2832 3.6541 6.2115 5.0566 3.5447 1.7818 2.8527 4.0942 2.8159 1.9479 2.7343 2.9415 1.2502 1.5659 6.7012 1.7384 1.9422 1.9247 2.6615 6.1388 1.3202 2.2793 4.3870 1.7368 2.2548 1.2652 1.7104 1.4948 1.9650 1.0547 1.1620 2.4081 1.4486 2.2377 1.6276 1.2911 5.3791 7.1072 1.2360 2.0550 1.1366 1.0498 1.0514 2.1996 6.5029 6.1902 7.3110 6.1090 10.5635 1.0630 1.0297 1.0974 1.1044 1.0866 1.0864 1.0917 1.0963 1.1045 1.1016 1.0991 1.1008 0.0002 0.0012 0.0070 0.0128 0.0069 0.0276 0.0222 0.0818 0.1444 0.1853 0.1779 0.4582 0.1506 0.4621 0.2697 0.4275 0.6947 0.9586 0.7444 1.3779 1.2120 1.0162 0.5318 0.8712 1.3167 0.9883 0.7250 1.0512 1.2448 0.5368 0.6863 3.1069 0.8486 1.0206 1.0816 1.4980 3.5478 0.7715 1.4163 2.9264 1.1882 1.6261 0.9237 1.2735 1.1618 1.5591 0.8543 0.9709 2.0545 1.2742 2.1376 1.6192 1.3555 5.9489 8.0090 1.4776 2.5109 1.4078 1.3033 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