Gaussian 09 GINC-KIMIK2034 CBGUSER 000230946 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.inp" -scrdir="/scratch/" chk=000230946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 5 7 6 7 8 12 12 6 8 19 20 21 9 22 23 24 10 25 11 26 13 14 17 15 27 16 28 18 29 18 30 31 32 33 34 1.4468 1.4435 1.4497 1.4386 1.452 1.3846 1.2065 1.5413 1.5349 1.1131 1.1025 1.1017 1.5023 1.1084 1.1046 1.1067 1.3361 1.0917 1.4719 1.0972 1.4045 1.4063 1.4868 1.3975 1.0887 1.3962 1.0888 1.398 1.089 1.3993 1.089 1.1023 1.1018 1.1026 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 1 1 1 6 6 8 2 2 2 5 5 20 1 1 1 2 2 9 3 3 3 5 5 23 7 7 10 9 9 11 10 10 13 3 3 4 11 11 15 11 11 16 13 13 18 14 14 18 12 12 12 31 31 32 15 15 16 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 7 7 12 6 8 19 8 19 19 5 20 21 20 21 21 2 9 22 9 22 22 5 23 24 23 24 24 10 25 25 11 26 26 13 14 14 4 17 17 15 27 27 16 28 28 18 29 29 18 30 30 31 32 33 32 33 33 16 34 34 108.9053 108.9332 118.0952 104.6575 107.4176 104.464 113.7756 114.0162 111.5801 105.2801 107.6131 104.6494 113.7827 113.998 110.7323 105.2413 112.537 106.4052 110.4957 106.9596 114.612 110.1263 109.703 102.1679 111.3763 112.8284 110.2525 122.7232 113.8802 123.384 124.0441 120.6832 115.2718 121.2541 119.2525 119.491 121.5665 108.5985 129.8333 120.1068 119.9922 119.9002 120.1048 119.989 119.9047 120.2219 119.8079 119.9701 120.2134 119.8627 119.9238 112.638 110.8978 110.6261 107.9326 107.5543 106.9558 119.8601 120.1024 120.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 7 5 5 5 7 7 7 6 6 6 12 12 12 8 8 1 1 1 8 8 8 19 19 19 1 1 1 6 6 6 19 19 19 1 1 2 2 22 22 7 7 25 25 9 9 26 26 10 10 14 14 10 10 13 13 3 3 3 4 4 4 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 7 7 7 6 6 6 7 7 7 8 8 8 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 8 19 2 9 22 5 20 21 1 9 22 5 23 24 4 17 2 20 21 2 20 21 2 20 21 3 23 24 3 23 24 3 23 24 10 25 10 25 10 25 11 26 11 26 13 14 13 14 15 27 15 27 16 28 16 28 31 32 33 31 32 33 18 29 18 29 18 30 18 30 16 34 16 34 15 34 15 34 -17.9454 103.3062 -138.0726 26.8104 -93.5856 140.1001 13.9586 -107.7326 134.4354 -25.0698 96.6622 -137.9699 -74.4549 48.4724 165.4313 3.4873 -176.9351 2.4215 120.014 -111.6956 -114.5356 3.0569 131.3474 115.9484 -126.459 1.8314 -171.4209 66.6385 -57.9785 -56.0801 -178.0207 57.3624 74.651 -47.2896 -171.9066 -34.8466 146.4042 -152.1673 29.0835 86.9179 -91.8313 -178.6008 1.0416 0.0295 179.6718 -38.5669 142.0052 141.7732 -37.6547 -179.6277 0.0687 -0.2012 179.4952 179.9337 -0.5102 0.4956 -179.9484 -2.1432 -123.2292 118.2639 177.3882 56.3022 -62.2048 -0.1419 179.9141 -179.8385 0.2174 -0.4483 179.621 179.9953 0.0645 0.1923 -179.8512 -179.8637 0.0928 0.1033 -179.8532 -179.966 0.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8612 LenP2D= 27715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00097 0.00259 0.00302 0.00338 0.00555 0.01198 0.01708 0.01782 0.01970 0.02059 0.02080 0.02093 0.02104 0.02108 0.02119 0.02121 0.02124 0.02285 0.02989 0.03914 0.04350 0.04872 0.05001 0.05295 0.05313 0.05544 0.05872 0.07238 0.07707 0.07911 0.08441 0.09465 0.10850 0.10931 0.11564 0.12812 0.13877 0.15353 0.15829 0.15949 0.16000 0.16002 0.16005 0.16018 0.16055 0.16174 0.16384 0.16704 0.19971 0.20730 0.21313 0.21981 0.22013 0.22315 0.23041 0.23631 0.24438 0.25062 0.26313 0.27424 0.28164 0.29095 0.30424 0.31348 0.32371 0.32844 0.33068 0.33197 0.33279 0.33438 0.33477 0.33517 0.33619 0.34070 0.34670 0.34924 0.34927 0.34940 0.35006 0.35028 0.35115 0.35887 0.36168 0.36488 0.37926 0.39200 0.41506 0.41971 0.45393 0.45559 0.45956 0.46897 0.47911 0.58596 0.96089 RFO step: Lambda=-1.56123297D-08. 1 2 3 0.00099809 0.00000113 0.00000000 0.00000091 0.00000013 0.00000013 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 D73 D74 D75 D76 D77 D78 D79 2.82184 2.79507 2.79578 2.78856 2.81814 2.66047 2.36112 2.92995 2.89919 2.08818 2.09341 2.07636 2.86149 2.08812 2.08430 2.08114 2.57299 2.07564 2.79054 2.07801 2.69270 2.69030 2.85793 2.66220 2.07086 2.66656 2.07344 2.67721 2.07097 2.67115 2.07047 2.08438 2.07736 2.08683 2.07034 1.87760 1.81735 2.03700 1.82282 1.88683 1.87438 1.99723 1.95185 1.92297 1.80618 1.93385 1.86542 1.94077 1.98813 1.92468 1.84636 1.96791 1.88450 1.94523 1.84802 1.96391 1.90628 1.91319 1.82990 1.93052 1.94125 1.93985 2.16818 1.98362 2.13104 2.22162 2.03780 2.02367 2.15345 2.06839 2.06134 2.14784 1.92026 2.21500 2.10788 2.09312 2.08219 2.11512 2.07795 2.09011 2.10194 2.09016 2.09108 2.09467 2.09291 2.09561 1.92766 1.91499 1.91688 1.92200 1.87239 1.90945 2.08543 2.09775 2.10001 0.07068 2.20430 -2.00431 0.33624 -1.79404 2.30847 0.65782 -1.42379 2.76191 -0.62601 1.51875 -2.62350 -1.62783 0.48987 2.57353 0.00802 -3.12034 -0.44750 1.62935 -2.46610 -2.50701 -0.43017 1.75757 1.57413 -2.63222 -0.44447 -3.10992 1.06611 -1.09850 -1.08717 3.08886 0.92425 1.12981 -0.97735 3.14123 -0.20937 2.96018 -2.28290 0.88665 1.92733 -1.18631 -3.13058 -0.00355 -0.01922 3.10781 -0.02007 3.12293 3.13598 -0.00420 -3.14151 -0.00092 -0.00132 3.13927 3.14121 -0.00427 0.00095 3.13865 -0.91247 -3.03443 1.14925 2.24300 0.12103 -1.97847 0.00102 -3.14095 -3.13958 0.00163 -0.00026 3.14043 -3.13794 0.00276 -0.00030 3.14151 -3.14151 0.00029 -0.00008 3.14130 -3.14077 0.00061 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00006 0.00003 0.00005 0.00003 -0.00006 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00013 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00010 -0.00006 -0.00005 -0.00004 0.00006 0.00008 0.00006 0.00047 0.00050 0.00048 -0.00021 -0.00018 0.00002 0.00003 0.00001 0.00007 0.00007 0.00006 0.00006 0.00007 0.00005 -0.00017 -0.00022 -0.00021 -0.00020 -0.00025 -0.00024 -0.00017 -0.00022 -0.00021 0.00029 0.00023 0.00029 0.00023 0.00036 0.00030 -0.00006 -0.00011 0.00000 -0.00005 -0.00024 -0.00024 -0.00019 -0.00019 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00059 -0.00050 -0.00043 -0.00056 -0.00047 -0.00040 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-0.00005 -0.00002 0.00004 0.00000 0.00004 0.00001 2.82189 2.79492 2.79576 2.78872 2.81814 2.66041 2.36113 2.92993 2.89921 2.08816 2.09342 2.07637 2.86149 2.08812 2.08430 2.08113 2.57298 2.07564 2.79055 2.07801 2.69270 2.69029 2.85792 2.66220 2.07086 2.66656 2.07344 2.67722 2.07097 2.67115 2.07047 2.08437 2.07738 2.08681 2.07034 1.87764 1.81731 2.03693 1.82280 1.88672 1.87438 1.99727 1.95190 1.92300 1.80621 1.93385 1.86540 1.94079 1.98813 1.92466 1.84638 1.96798 1.88455 1.94514 1.84795 1.96393 1.90652 1.91320 1.82977 1.93045 1.94122 1.93984 2.16817 1.98361 2.13106 2.22164 2.03780 2.02366 2.15346 2.06838 2.06134 2.14782 1.92030 2.21497 2.10787 2.09311 2.08220 2.11512 2.07796 2.09010 2.10194 2.09016 2.09108 2.09467 2.09291 2.09561 1.92761 1.91501 1.91691 1.92196 1.87242 1.90946 2.08543 2.09775 2.10001 0.07074 2.20434 -2.00429 0.33616 -1.79407 2.30834 0.65780 -1.42384 2.76188 -0.62594 1.51886 -2.62347 -1.62583 0.49194 2.57552 0.00809 -3.12024 -0.44755 1.62931 -2.46614 -2.50693 -0.43007 1.75766 1.57409 -2.63224 -0.44451 -3.10952 1.06638 -1.09814 -1.08685 3.08905 0.92453 1.13026 -0.97702 -3.14154 -0.20916 2.96026 -2.28270 0.88672 1.92768 -1.18608 -3.13071 -0.00365 -0.01920 3.10785 -0.01953 3.12346 3.13650 -0.00369 -3.14144 -0.00079 -0.00124 3.13940 3.14113 -0.00432 0.00087 3.13860 -0.91252 -3.03442 1.14922 2.24297 0.12107 -1.97847 0.00100 -3.14096 -3.13966 0.00157 -0.00024 3.14045 -3.13795 0.00274 -0.00034 3.14150 -3.14156 0.00027 -0.00004 3.14131 -3.14073 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.006430 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.707979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 5 7 6 7 8 12 12 6 8 19 20 21 9 22 23 24 10 25 11 26 13 14 17 15 27 16 28 18 29 18 30 31 32 33 34 1.4933 1.4791 1.4795 1.4756 1.4913 1.4079 1.2495 1.5505 1.5342 1.105 1.1078 1.0988 1.5142 1.105 1.103 1.1013 1.3616 1.0984 1.4767 1.0996 1.4249 1.4236 1.5124 1.4088 1.0959 1.4111 1.0972 1.4167 1.0959 1.4135 1.0956 1.103 1.0993 1.1043 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 1 1 1 6 6 8 2 2 2 5 5 20 1 1 1 2 2 9 3 3 3 5 5 23 7 7 10 9 9 11 10 10 13 3 3 4 11 11 15 11 11 16 13 13 18 14 14 18 12 12 12 31 31 32 15 15 16 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 7 7 12 6 8 19 8 19 19 5 20 21 20 21 21 2 9 22 9 22 22 5 23 24 23 24 24 10 25 25 11 26 26 13 14 14 4 17 17 15 27 27 16 28 28 18 29 29 18 30 30 31 32 33 32 33 33 16 34 34 107.5786 104.1263 116.7113 104.4399 108.1075 107.3942 114.4331 111.8325 110.178 103.4864 110.8016 106.8808 111.1982 113.9117 110.2758 105.7887 112.7529 107.9736 111.4537 105.884 112.5239 109.2218 109.6176 104.8456 110.6109 111.2256 111.1455 124.2274 113.6531 122.0994 127.2896 116.7576 115.948 123.3838 118.5099 118.1062 123.0621 110.0229 126.9101 120.7724 119.9268 119.3008 121.1874 119.0579 119.7543 120.4322 119.7575 119.8103 120.0156 119.9147 120.0698 110.4466 109.7208 109.8289 110.1227 107.2802 109.4035 119.4862 120.1924 120.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 7 5 5 5 7 7 7 6 6 6 12 12 12 8 8 1 1 1 8 8 8 19 19 19 1 1 1 6 6 6 19 19 19 1 1 2 2 22 22 7 7 25 25 9 9 26 26 10 10 14 14 10 10 13 13 3 3 3 4 4 4 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 7 7 7 6 6 6 7 7 7 8 8 8 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 6 8 19 2 9 22 5 20 21 1 9 22 5 23 24 4 17 2 20 21 2 20 21 2 20 21 3 23 24 3 23 24 3 23 24 10 25 10 25 10 25 11 26 11 26 13 14 13 14 15 27 15 27 16 28 16 28 31 32 33 31 32 33 18 29 18 29 18 30 18 30 16 34 16 34 15 34 15 4.0495 126.2971 -114.8384 19.2651 -102.7911 132.2658 37.6904 -81.577 158.2457 -35.8675 87.0179 -150.3156 -93.2679 28.0677 147.4522 0.4593 -178.7824 -25.6396 93.3546 -141.2969 -143.6411 -24.6468 100.7016 90.1909 -150.8148 -25.4664 -178.1854 61.0836 -62.9393 -62.2904 176.9786 52.9557 64.7332 -55.9978 -180.0207 -11.9958 169.606 -130.8007 50.8011 110.4278 -67.9704 -179.3693 -0.2035 -1.1013 178.0645 -1.1499 178.9309 179.6785 -0.2407 -179.9952 -0.0525 -0.0757 179.867 179.9779 -0.2449 0.0545 179.8316 -52.2804 -173.8601 65.8471 128.5144 6.9347 -113.3581 0.0582 -179.9635 -179.8849 0.0935 -0.0152 179.9335 -179.7908 0.1579 -0.017 179.9951 -179.9954 0.0168 -0.0044 179.9835 -179.9529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290247 0.000000 3.684489 4.186565 0.000000 4.248906 5.288216 2.263101 0.000000 1.446810 2.378057 2.449068 3.061746 0.000000 2.365900 1.449735 2.959017 4.001102 1.541320 0.000000 1.443521 1.438618 4.383094 5.398490 2.351677 2.350484 0.000000 2.403845 3.467370 1.452040 2.712695 1.534856 2.576615 3.250533 0.000000 2.450118 2.416617 4.562187 6.021840 3.197986 3.199658 1.502314 3.451159 0.000000 2.880585 3.633460 4.801929 6.195148 3.729884 4.169960 2.492450 3.567487 1.336110 0.000000 4.322662 4.857156 5.605523 7.217304 5.017195 5.363197 3.873150 4.551860 2.480666 1.471917 0.000000 4.418480 5.080671 1.384556 1.206513 3.090917 3.717800 5.340394 2.432898 5.757692 5.988424 6.871027 0.000000 5.089326 5.163795 5.605959 7.518670 5.476866 5.556269 4.519962 4.856849 3.046822 2.506895 1.404542 6.954769 0.000000 5.244424 6.056665 6.751122 8.178355 6.104472 6.615746 4.911411 5.621755 3.650163 2.483425 1.406341 7.941725 2.428029 0.000000 6.461770 6.529960 6.742645 8.693822 6.836007 6.913532 5.899907 6.100268 4.412289 3.784199 2.427988 8.076705 1.397547 2.797938 0.000000 6.583693 7.252784 7.719971 9.270485 7.347073 7.787386 6.202261 6.724744 4.845524 3.767784 2.428351 8.940158 2.798144 1.396192 2.420814 0.000000 5.773172 6.073093 2.332490 2.442168 4.390397 4.662341 6.534050 3.700789 6.845792 7.131923 7.866882 1.486760 7.724022 8.993000 8.733861 9.872877 0.000000 7.107017 7.458447 7.718632 9.504334 7.665172 7.918664 6.622071 6.932604 5.155945 4.277533 2.805774 9.002652 2.423708 2.423565 1.397990 1.399298 9.757992 0.000000 2.033898 3.143433 2.855816 2.562635 1.113102 2.238566 3.166091 2.202616 4.206370 4.670765 5.997713 2.982826 6.539354 6.990071 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85935 0.94487 0.90024 1.06669 1.23024 1.13803 0.26657 0.37368 0.34651 1.13234 0.85938 0.94590 0.88667 1.01789 1.20697 1.21275 0.20830 0.38100 0.39559 1.13236 0.85931 0.95046 0.87369 1.02045 1.21237 1.20804 0.16854 0.43585 0.39264 1.13244 0.85924 0.97327 0.83393 1.26770 1.07340 1.07422 0.42156 0.35113 0.22124 1.17443 0.81402 0.75183 0.53490 0.80384 0.86077 0.89893 0.11092 0.02513 0.12165 1.17439 0.81416 0.75011 0.60808 0.82648 0.85772 0.92229 0.12338 0.13811 0.12936 1.17455 0.81388 0.76778 0.54809 0.83221 0.93001 0.73728 0.03885 0.17378 0.08319 1.17442 0.81406 0.75375 0.61382 0.80540 0.86003 0.93028 0.10915 0.07544 0.21930 1.17439 0.81403 0.75751 0.49033 0.84857 0.84089 0.93050 0.12103 0.11664 0.15049 1.17438 0.81396 0.75570 0.52358 0.84000 0.83959 0.94234 0.11243 0.13387 0.13598 1.17435 0.81393 0.75981 0.39846 0.89234 0.82194 0.89981 -0.11513 0.10656 -0.17734 1.17459 0.81403 0.81456 0.18458 0.82508 0.78440 0.86327 0.06312 0.11397 0.06492 1.17436 0.81400 0.75304 0.54147 0.91540 0.81983 0.89275 0.19900 0.17833 0.12150 1.17436 0.81403 0.75305 0.53966 0.89599 0.81737 0.91422 0.07103 0.20989 0.21473 1.17439 0.81410 0.75602 0.50920 0.89194 0.81586 0.91322 0.00603 0.18318 0.17269 1.17439 0.81412 0.75622 0.51068 0.91122 0.80885 0.90090 0.14933 0.15196 0.05093 1.17413 0.81434 0.72681 0.71078 0.92319 0.91887 0.91944 0.19415 0.19913 0.19574 1.17439 0.81415 0.75633 0.51486 0.90469 0.82060 0.89521 0.11460 0.20668 0.03918 0.51035 0.20292 0.51566 0.25372 0.51633 0.25486 0.51419 0.23531 0.51054 0.24337 0.51136 0.24291 0.51315 0.21876 0.51175 0.23534 0.51962 0.23408 0.51920 0.23604 0.51926 0.25005 0.51925 0.24939 0.50492 0.23392 0.50368 0.25076 0.50278 0.24774 0.51920 0.24668 0.2797 2.0853 1.8726 2.8166 -93.5701 -107.6950 -108.6377 -1.4676 -10.4753 3.8885 9.7308 -4.3941 -5.3367 -1.4676 -10.4753 3.8885 11.0266 44.4614 59.6135 -5.9412 51.3365 48.4123 42.6593 18.1497 8.1616 4.2384 -5826.4487 -1562.7931 -735.0410 -50.9557 -676.2123 -228.8408 -56.7158 -455.7230 -73.6464 -1190.3954 -1254.2023 -381.7155 49.3489 -99.2180 -10.7135 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356470 0.000000 3.766824 4.437231 0.000000 4.499186 5.740733 2.337197 0.000000 1.493253 2.379635 2.466615 3.453087 0.000000 2.405914 1.479461 3.039259 4.594788 1.550465 0.000000 1.479090 1.475640 4.674399 5.782943 2.398250 2.330656 0.000000 2.451036 3.695770 1.491297 2.774519 1.534187 2.593353 3.519899 0.000000 2.492597 2.470815 5.156324 6.602414 3.344451 3.090135 1.514233 3.984351 0.000000 2.873759 3.622896 5.129120 6.546541 3.734337 3.841596 2.542857 3.867342 1.361565 0.000000 4.338735 4.895709 6.121406 7.684650 5.091143 5.067805 3.943161 4.986296 2.543759 1.476691 0.000000 4.571973 5.421185 1.407860 1.249451 3.286443 4.085639 5.664999 2.468502 6.345360 6.324329 7.375115 0.000000 5.335977 5.332189 7.084296 8.834825 6.027214 5.672106 4.601612 6.075380 3.087562 2.554722 1.424915 8.412857 0.000000 5.081595 6.057665 6.468400 7.870321 5.792099 6.029871 5.026434 5.353469 3.786188 2.492842 1.423643 7.628489 2.443050 0.000000 6.679320 6.717424 8.169966 9.960767 7.335476 6.988240 6.006330 7.230064 4.493203 3.836879 2.463553 9.503236 1.408773 2.816738 0.000000 6.481826 7.310619 7.644980 9.118769 7.147163 7.285360 6.341902 6.638302 5.003808 3.801169 2.469507 8.819032 2.826083 1.411083 2.444684 0.000000 5.930245 6.406261 2.393184 2.473458 4.538777 4.985417 6.875592 3.783905 7.499772 7.521877 8.473856 1.512354 9.402900 8.730079 10.428547 9.828567 0.000000 7.177002 7.599681 8.426508 10.095804 7.830685 7.707979 6.761218 7.481565 5.294402 4.331119 2.855396 9.693249 2.452263 2.446363 1.416720 1.413512 10.630145 0.000000 2.106519 2.907141 2.757221 3.031127 1.105016 2.213443 3.082771 2.178150 4.273978 4.739532 6.136961 3.108964 7.084059 6.808255 8.409356 8.181787 4.352008 8.902155 0.000000 2.954803 2.140110 3.000613 4.975802 2.207549 1.107787 2.769918 2.660972 2.964447 3.514187 4.511672 4.276844 5.028903 5.449097 6.258659 6.604784 5.052353 6.960295 3.089945 0.000000 3.312931 2.083306 3.220017 4.649661 2.234336 1.098765 3.256996 3.224919 4.116636 4.931497 6.123584 4.051974 6.645235 7.091435 7.938829 8.319437 4.701713 8.700012 2.448110 1.810549 0.000000 2.101752 2.071482 5.617004 6.454937 3.209582 3.226963 1.104984 4.438608 2.189930 3.227919 4.558688 6.481897 5.130833 5.647270 6.518249 6.936225 7.730146 7.314622 3.629977 3.804483 3.991279 0.000000 2.712723 4.468988 2.131896 2.396830 2.182110 3.541456 4.043987 1.102965 4.558242 4.266325 5.372189 2.564633 6.603875 5.530075 7.717983 6.824945 4.025817 7.821673 2.500119 3.723959 4.156420 4.813775 0.000000 2.736459 3.823846 2.068429 3.736128 2.188600 2.815514 3.518749 1.101290 3.541778 3.186348 4.103555 3.280560 5.178456 4.419510 6.255417 5.646714 4.414020 6.462759 3.100655 2.468967 3.618757 4.538702 1.818168 0.000000 3.458006 2.715690 5.927855 7.519411 4.173477 3.556163 2.198613 4.897626 1.098382 2.156319 2.850443 7.167489 2.852441 4.246758 4.223299 5.271024 8.215848 5.267035 5.068431 3.339908 4.449620 2.634288 5.571382 4.416385 0.000000 2.454862 3.901915 4.642812 5.785216 3.350934 3.894842 2.721802 3.260453 2.100287 1.099634 2.193361 5.706646 3.502028 2.650371 4.656883 4.060189 7.002884 4.886920 4.285113 3.702923 4.984221 3.404190 3.423573 2.678646 3.100187 0.000000 5.261337 4.812624 7.173149 8.978694 5.922342 5.338869 4.268223 6.212691 2.811680 2.798547 2.188450 8.518920 1.095852 3.441808 2.167163 3.921855 9.473718 3.439472 6.941660 4.752701 6.236446 4.724025 6.851631 5.411180 2.208536 3.877111 0.000000 4.775418 6.141678 6.038492 7.193407 5.474300 5.984603 5.035249 4.876127 4.043961 2.682841 2.178989 7.071884 3.437465 1.097217 3.913951 2.175268 8.238803 3.439060 6.416697 5.506279 7.046184 5.661987 4.858277 4.026495 4.734020 2.368601 4.350622 0.000000 7.496364 7.257390 8.983982 10.862314 8.121688 7.612992 6.674759 8.107734 5.171162 4.723419 3.453309 10.347866 2.172147 3.912647 1.095911 3.437921 11.210921 2.179863 9.190415 6.865089 8.499724 7.132915 8.667164 7.143685 4.693901 5.627670 2.489015 5.009860 0.000000 7.176911 8.209570 8.117200 9.452343 7.813051 8.089047 7.201237 7.147388 5.942878 4.668106 3.458297 9.204189 3.921722 2.175697 3.439940 1.095647 10.198161 2.179548 8.813027 7.415686 9.119990 7.797967 7.208807 6.172891 6.299007 4.731128 5.017502 2.502024 4.346378 0.000000 6.005242 6.061858 2.609240 3.219358 4.531631 4.642855 6.751998 4.045548 7.395318 7.580233 8.543259 2.160858 9.340582 8.953737 10.392662 10.048910 1.103004 10.725092 4.361409 4.702645 4.163531 7.609430 4.531117 4.627723 7.992537 7.204514 9.296170 8.582982 11.095303 10.513687 0.000000 6.628105 7.195045 3.337262 2.636780 5.273472 5.833338 7.655602 4.603309 8.393164 8.431127 9.435392 2.148871 10.411270 9.659059 11.456483 10.779714 1.099293 11.632862 4.895287 6.023438 5.480786 8.432452 4.664619 5.339865 9.141437 7.846210 10.483822 9.102447 12.259103 11.110658 1.805369 0.000000 6.440345 6.971604 2.704898 3.139366 5.108973 5.509980 7.364722 4.100624 7.792014 7.661733 8.452054 2.154002 9.367067 8.580442 10.278688 9.569436 1.104301 10.378116 5.114876 5.366221 5.339988 8.296017 4.339396 4.498371 8.499476 7.149981 9.526162 8.092602 11.062791 9.863781 1.777563 1.798477 0.000000 8.269377 8.662344 9.392357 11.078307 8.901458 8.756657 7.849253 8.500172 6.373738 5.426630 3.950966 10.653183 3.444099 3.440996 2.183694 2.182184 11.539328 1.095574 9.976960 7.971699 9.729640 8.389184 8.827655 7.461421 6.291461 5.961160 4.341030 4.345936 2.512503 2.515592 11.640505 12.547587 11.223845 0.000000 0.6881449 0.1715932 0.1501850 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8446 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.561346167127 -842.583654624642 -0.022308457515 -842.754484914702 -0.170830290060 -842.229253184077 0.525231730625 -842.813680808273 -0.584427624196 -842.860322325146 -0.046641516874 -842.861671688316 -0.001349363170 -842.861723200294 -0.000051511978 -842.861728105418 -0.000004905124 -842.861691664502 0.000036440916 -842.861691870300 -0.000000205798 -842.861691927586 -0.000000057286 -842.861692130686 -0.000000203100 -842.861692146743 -0.000000016056 -842.861692148558 -0.000000001815 -842.861692148627 -0.000000000069 -842.861692148624 0.000000000003 -842.861692149 17 8.398236406627e+02 -4.505775124031e+03 1.554634303172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10057738e-01 8.20412821e-01 7.36721889e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011168882 -0.007772192 -0.026941122 0.003678258 -0.022822754 0.014330329 0.002005169 0.010840653 0.020256814 -0.019243578 -0.018859989 -0.065289523 -0.007317716 0.006239846 -0.010193066 -0.009779494 -0.001428296 0.009539084 0.005103526 -0.005903916 -0.001967873 0.005584713 0.002290066 -0.000329021 -0.010084646 -0.013784060 0.008160523 0.014918650 0.014023707 -0.009206839 -0.008225786 -0.005627144 -0.005807240 0.013972351 0.014926675 0.050177001 -0.002477459 -0.000368080 0.006835429 0.000997003 0.001239444 -0.005974341 -0.002276196 0.002658139 0.010133495 0.008951702 0.001064058 -0.006021705 -0.014982227 0.011234211 0.011742782 0.008636127 0.005949880 0.003538778 0.001064802 0.005665514 0.008824052 -0.005194904 0.005634453 -0.001606111 -0.004294567 0.005521380 -0.000340669 0.003309307 0.002425926 0.001875154 0.000660183 -0.002712125 -0.001145620 -0.000426813 -0.006035888 -0.005212842 0.004420501 -0.000364439 0.003290242 -0.001698003 -0.004573792 -0.001691488 -0.004605794 -0.000290206 0.001782014 -0.000426973 -0.002282870 -0.004552551 -0.000366716 0.002277958 0.004179598 0.003928792 0.000670831 -0.002430492 0.002112652 -0.002079387 -0.002904190 -0.001863891 -0.001079062 -0.002172665 -0.000916291 0.000252174 -0.002620310 0.003668437 0.003069287 0.001742372 0.065289523 0.011311496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.881248034404 -842.881283022691 -0.000034988288 -842.881282956765 0.000000065927 -842.881283100729 -0.000000143965 -842.881283111976 -0.000000011247 -842.881283114530 -0.000000002554 -842.881283114626 -0.000000000095 -842.881283114657 -0.000000000031 -842.881283114666 -0.000000000009 -842.881283115 9 8.388301229814e+02 -4.438433835833e+03 1.521551015432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814183 -18.780215 -18.779241 -18.770084 -10.039579 -10.005485 -9.968189 -9.962588 -9.956018 -9.924272 -9.915848 -9.915650 -9.913414 -9.913069 -9.912631 -9.912127 -9.912001 -9.910921 -1.014618 -0.991778 -0.939199 -0.905137 -0.785707 -0.743366 -0.722487 -0.697084 -0.681390 -0.670718 -0.638438 -0.595110 -0.568793 -0.555799 -0.544016 -0.509877 -0.502709 -0.476087 -0.469442 -0.448570 -0.440934 -0.437392 -0.429525 -0.419789 -0.409962 -0.406087 -0.393849 -0.388076 -0.380475 -0.378495 -0.373158 -0.367075 -0.350604 -0.340820 -0.340017 -0.338294 -0.317699 -0.311686 -0.303712 -0.299355 -0.287579 -0.273389 -0.268681 -0.237255 -0.233087 -0.226961 -0.221528 -0.207260 -0.076679 -0.054287 -0.043545 0.002912 0.011458 0.049261 0.075419 0.086572 0.091558 0.098336 0.099902 0.104942 0.110850 0.115534 0.124685 0.126606 0.128452 0.132108 0.135461 0.139791 0.143716 0.152332 0.160927 0.163617 0.169126 0.174629 0.186367 0.192359 0.198814 0.210230 0.216164 0.226833 0.227820 0.237158 0.244972 0.252511 0.260809 0.262001 0.267228 0.270419 0.284457 0.288432 0.297379 0.301762 0.304717 0.314863 0.323273 0.329817 0.342124 0.346733 0.351628 0.354048 0.362421 0.366264 0.372942 0.375637 0.385253 0.389226 0.392339 0.401282 0.407756 0.408576 0.424126 0.428630 0.441578 0.450694 0.461902 0.469297 0.477884 0.492892 0.497193 0.511635 0.534673 0.548035 0.566542 0.574355 0.584811 0.609978 0.628964 0.639617 0.650405 0.661409 0.686755 0.697823 0.734144 0.743641 0.763214 0.774641 0.802717 0.827114 0.846331 0.866071 0.871760 0.884561 0.901327 0.906979 0.921657 0.935117 0.940345 0.961585 0.973074 0.990213 1.007763 1.022487 1.033431 1.041669 1.053607 1.076277 1.086730 1.106333 1.109600 1.131427 1.137549 1.147437 1.189201 1.211537 1.231967 1.262013 1.285213 1.304397 1.348509 1.376533 1.442697 1.478304 1.627228 1.672995 1.738274 1.789020 22.279703 22.353413 22.439963 22.474040 22.522841 22.548304 22.571088 22.586155 22.599980 22.607831 22.645320 22.682031 22.744907 22.772483 41.485393 41.510868 41.512177 41.544289 29.116187 29.117419 29.117308 29.117134 15.958415 15.959914 15.958865 15.957628 15.957738 15.955167 15.954905 15.954272 15.955718 15.955864 15.955847 15.954687 15.955055 15.954353 2.481956 2.263538 2.813198 2.771554 1.491076 1.580795 1.607093 1.569562 1.602866 1.673445 1.664990 1.705550 1.688051 1.491105 1.565539 1.607718 1.533788 1.199720 1.044087 1.477963 1.473944 1.482868 1.357046 1.711389 1.480675 1.308434 1.411269 1.598070 1.503696 1.214730 1.375928 1.328823 1.440937 1.483631 1.385772 1.042685 1.938556 1.636466 1.537424 1.823243 2.359861 1.098573 2.338048 2.431982 1.132344 2.288455 2.278486 1.261655 1.393664 2.267709 1.373255 1.578248 2.273491 2.051510 1.774150 1.215057 1.550646 1.483215 1.267153 1.444760 1.530013 1.413244 1.375788 1.276173 1.598358 1.386330 1.408884 1.412370 1.780232 1.389889 1.317186 1.713389 1.209069 1.637681 1.894361 1.393961 1.644666 1.249724 1.240605 1.581759 1.162492 1.351626 1.336529 1.295918 1.524323 1.353479 1.312097 1.490246 1.564205 1.697675 1.353016 1.737683 1.507640 1.787559 1.813506 1.645486 1.826710 1.674951 1.716675 1.991929 1.396474 1.882724 1.501969 2.417917 1.674291 1.707581 2.105073 2.044750 1.795397 1.927289 2.135261 2.019109 2.124650 2.115083 2.267034 1.664761 1.674406 2.176589 2.060759 2.295284 1.735198 1.983408 2.220781 2.085803 2.387090 2.583691 2.711698 2.888049 2.231276 2.161191 2.554373 2.472610 2.658750 2.308849 2.603997 2.466703 2.720626 2.733861 2.701778 2.977030 2.793937 2.949149 2.750543 2.902297 2.829449 2.862012 2.968241 2.874329 2.950928 2.884363 3.005638 2.854863 2.976402 2.819268 2.769132 2.950516 2.717731 2.773689 2.746504 2.823469 2.620028 2.811897 2.634689 2.753116 2.898948 2.960499 2.716080 2.956620 2.815075 3.101947 2.940390 2.901210 5.177247 5.100341 4.908981 5.098511 57.409550 57.405627 57.410823 57.406747 57.403034 57.405570 57.398286 57.386496 57.387227 57.388512 57.393346 57.397006 57.397584 57.379413 105.848422 105.846266 105.845728 105.845367 8.388301229814D+02 PT7316.800S Thu Jan 4 00:06:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.258539 -0.246776 -0.253706 -0.208134 -0.096413 -0.344085 -0.099617 -0.355643 -0.244377 -0.271829 0.425276 0.297483 -0.409684 -0.404329 -0.236642 -0.228593 -0.776586 -0.240695 0.286731 0.230619 0.228810 0.250498 0.246090 0.245728 0.268085 0.252912 0.246294 0.244760 0.230683 0.231362 0.261160 0.245557 0.249478 0.234122 0.00000 -10.00548 -9.96819 -9.96259 -9.95602 -9.92427 -9.91585 -9.91565 -9.91341 -9.91307 -9.91263 -9.91213 -9.91200 -9.91092 -1.01462 -0.99178 -0.93920 -0.90514 -0.78571 -0.74337 -0.72249 -0.69708 -0.68139 -0.67072 -0.63844 -0.59511 -0.56879 -0.55580 -0.54402 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85929 0.94951 0.91953 1.07010 1.20929 1.11626 0.29094 0.37591 0.35974 1.13248 0.85926 0.95557 0.90619 1.08722 1.10758 1.19475 0.28951 0.31846 0.39361 1.13243 0.85929 0.95189 0.89663 1.00758 1.21107 1.19124 0.18551 0.43656 0.38747 1.13255 0.85915 0.97773 0.85620 1.26667 1.05799 1.04953 0.43465 0.36581 0.23785 1.17449 0.81403 0.75285 0.52594 0.80365 0.86236 0.87441 0.11806 0.05131 0.07743 1.17441 0.81414 0.74906 0.61300 0.90369 0.78535 0.90135 0.18354 0.10100 0.11079 1.17461 0.81385 0.76379 0.57924 0.82209 0.93658 0.71198 0.02733 0.17472 0.07459 1.17443 0.81408 0.75122 0.63117 0.77392 0.84890 0.96176 0.10536 0.08328 0.21207 1.17440 0.81404 0.75196 0.51583 0.85141 0.86254 0.88759 0.10583 0.10901 0.16047 1.17442 0.81395 0.75738 0.52852 0.85149 0.85378 0.89729 0.11442 0.12104 0.18357 1.17439 0.81395 0.75913 0.41253 0.86012 0.85390 0.88203 -0.02013 -0.02044 -0.19983 1.17471 0.81406 0.81534 0.22183 0.82230 0.76453 0.83160 0.06270 0.13422 0.06781 1.17438 0.81403 0.75167 0.55970 0.86576 0.86333 0.88267 0.13136 0.20393 0.14167 1.17440 0.81404 0.75364 0.55351 0.86927 0.84732 0.88981 0.16132 0.14043 0.19462 1.17442 0.81412 0.75559 0.52510 0.86468 0.84538 0.89349 0.10698 0.08455 0.16680 1.17441 0.81414 0.75504 0.52903 0.86178 0.86083 0.88284 0.08298 0.18760 0.08564 1.17417 0.81433 0.72738 0.71402 0.89761 0.91637 0.93232 0.17477 0.19390 0.20099 1.17443 0.81416 0.75668 0.52897 0.87508 0.85050 0.87350 0.17961 0.13585 0.05156 0.51628 0.22601 0.51331 0.26926 0.51479 0.24471 0.51436 0.24190 0.50739 0.23054 0.51395 0.24318 0.51318 0.25183 0.51111 0.23627 0.51746 0.25625 0.51586 0.25250 0.51589 0.25721 0.51596 0.25568 0.50341 0.24943 0.50496 0.24697 0.50222 0.24564 0.51560 0.25350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282996 -0.244625 -0.259657 -0.238128 -0.054527 -0.336334 -0.078781 -0.356193 -0.233081 -0.295863 0.484343 0.290912 -0.388501 -0.398356 -0.231113 -0.234292 -0.745856 -0.240358 0.257714 0.217430 0.240508 0.243737 0.262070 0.242867 0.234991 0.252624 0.226285 0.231642 0.226903 0.228362 0.247154 0.248071 0.252142 0.230906 0.00000 1.98638463e-01 8.87209454e-01 9.11598717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5049 2.2551 2.3171 3.2725 -92.9824 -104.9239 -112.8764 -2.8910 -5.7790 -2.8310 10.6118 -1.3297 -9.2822 -2.8910 -5.7790 -2.8310 -17.6238 45.5485 66.8392 8.5514 68.3165 80.7182 58.2535 11.2132 -2.4375 -11.8276 -6458.2206 -1491.0384 -943.7916 -9.0820 -724.5952 -118.6880 126.2955 -784.5633 111.4046 -1278.5276 -1412.9400 -421.0361 25.9071 -215.8335 -3.9334 0 -842.8812831 2.702E-9 1.341E-5 7.8896336,-0.9885775,-6.901056,-2.1493926,-4.2965433,-2.104753 C01 [X(C14H16O4)] 0.1986385 0.8872095 0.9115987 @ 0.000019977 -0.000024094 0.000041080 -0.000017656 0.000010004 0.000042269 -0.000011720 0.000015689 -0.000020606 -0.000003639 -0.000014592 0.000000529 -0.000011775 -0.000003110 0.000015207 0.000012155 0.000001951 0.000001910 0.000007174 0.000025930 -0.000037311 -0.000009515 -0.000009369 0.000004847 -0.000003574 0.000005729 0.000009165 -0.000004169 -0.000010112 0.000004745 0.000002042 0.000002834 0.000000859 0.000008069 -0.000015610 0.000006314 -0.000000376 0.000009001 -0.000000362 -0.000000597 -0.000004461 -0.000006476 0.000000938 0.000012793 -0.000004065 -0.000000220 -0.000002353 -0.000014328 -0.000019470 -0.000013635 -0.000058303 0.000000567 0.000006573 -0.000010319 0.000001986 -0.000006360 0.000010433 -0.000002182 0.000009148 0.000006787 -0.000002906 0.000008563 0.000010630 -0.000001924 -0.000008474 0.000027569 -0.000001283 -0.000014288 -0.000003902 -0.000000044 -0.000005962 -0.000003314 -0.000002990 0.000008615 0.000016720 0.000000095 -0.000005688 0.000002585 0.000002053 0.000013052 0.000005957 0.000000277 -0.000010531 -0.000009422 0.000001147 0.000017359 -0.000002785 0.000000519 -0.000006551 -0.000018565 0.000016001 0.000014970 0.000001581 0.000007006 -0.000012424 -0.000006688 0.000013072 -0.000001815 0.000003065 0.000000962 0.000007215 -0.000015804 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000230946 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25498.inp" -scrdir="/scratch/" chk=000230946-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000046 0.087769 0.029595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.1713928213 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356471 0.000000 3.766823 4.437231 0.000000 4.499185 5.740733 2.337197 0.000000 1.493253 2.379636 2.466615 3.453087 0.000000 2.405914 1.479461 3.039259 4.594789 1.550465 0.000000 1.479090 1.475640 4.674399 5.782943 2.398250 2.330656 0.000000 2.451036 3.695770 1.491297 2.774519 1.534187 2.593354 3.519900 0.000000 2.492597 2.470815 5.156324 6.602414 3.344452 3.090136 1.514233 3.984351 0.000000 2.873759 3.622897 5.129120 6.546541 3.734337 3.841596 2.542857 3.867342 1.361565 0.000000 4.338735 4.895709 6.121405 7.684650 5.091143 5.067806 3.943161 4.986296 2.543758 1.476691 0.000000 4.571972 5.421185 1.407860 1.249451 3.286443 4.085639 5.664999 2.468502 6.345360 6.324329 7.375115 0.000000 5.335977 5.332189 7.084295 8.834825 6.027214 5.672106 4.601611 6.075379 3.087562 2.554722 1.424915 8.412857 0.000000 5.081595 6.057665 6.468400 7.870321 5.792099 6.029871 5.026434 5.353469 3.786188 2.492842 1.423643 7.628489 2.443050 0.000000 6.679320 6.717425 8.169966 9.960768 7.335477 6.988240 6.006330 7.230064 4.493204 3.836879 2.463553 9.503236 1.408774 2.816738 0.000000 6.481826 7.310619 7.644980 9.118769 7.147163 7.285361 6.341902 6.638302 5.003808 3.801169 2.469507 8.819032 2.826083 1.411083 2.444684 0.000000 5.930244 6.406262 2.393184 2.473458 4.538777 4.985417 6.875592 3.783905 7.499772 7.521877 8.473856 1.512353 9.402900 8.730079 10.428547 9.828567 0.000000 7.177002 7.599681 8.426508 10.095804 7.830686 7.707980 6.761218 7.481565 5.294402 4.331119 2.855396 9.693249 2.452263 2.446363 1.416720 1.413512 10.630145 0.000000 2.106519 2.907141 2.757220 3.031127 1.105016 2.213443 3.082771 2.178150 4.273979 4.739533 6.136961 3.108964 7.084059 6.808255 8.409357 8.181787 4.352008 8.902155 0.000000 2.954803 2.140110 3.000613 4.975803 2.207550 1.107788 2.769918 2.660973 2.964446 3.514187 4.511672 4.276845 5.028902 5.449097 6.258658 6.604783 5.052353 6.960294 3.089946 0.000000 3.312930 2.083306 3.220016 4.649661 2.234336 1.098764 3.256996 3.224919 4.116635 4.931497 6.123584 4.051975 6.645234 7.091435 7.938829 8.319436 4.701713 8.700012 2.448110 1.810550 0.000000 2.101752 2.071482 5.617003 6.454937 3.209582 3.226963 1.104983 4.438608 2.189930 3.227919 4.558687 6.481897 5.130833 5.647270 6.518249 6.936225 7.730146 7.314622 3.629978 3.804483 3.991279 0.000000 2.712721 4.468988 2.131896 2.396830 2.182109 3.541456 4.043986 1.102964 4.558241 4.266324 5.372188 2.564634 6.603874 5.530074 7.717983 6.824944 4.025817 7.821673 2.500119 3.723959 4.156419 4.813775 0.000000 2.736459 3.823847 2.068429 3.736128 2.188601 2.815514 3.518749 1.101290 3.541778 3.186348 4.103555 3.280560 5.178455 4.419510 6.255418 5.646713 4.414020 6.462758 3.100655 2.468967 3.618757 4.538702 1.818167 0.000000 3.458006 2.715690 5.927855 7.519411 4.173477 3.556164 2.198612 4.897626 1.098382 2.156319 2.850443 7.167489 2.852441 4.246759 4.223300 5.271024 8.215848 5.267035 5.068431 3.339907 4.449620 2.634287 5.571381 4.416385 0.000000 2.454863 3.901916 4.642812 5.785216 3.350934 3.894843 2.721803 3.260453 2.100287 1.099634 2.193361 5.706646 3.502027 2.650371 4.656883 4.060189 7.002884 4.886920 4.285114 3.702924 4.984222 3.404190 3.423572 2.678647 3.100187 0.000000 5.261337 4.812624 7.173149 8.978695 5.922342 5.338870 4.268223 6.212691 2.811680 2.798547 2.188450 8.518920 1.095852 3.441809 2.167163 3.921855 9.473718 3.439472 6.941660 4.752700 6.236446 4.724024 6.851630 5.411181 2.208536 3.877111 0.000000 4.775418 6.141678 6.038491 7.193407 5.474301 5.984603 5.035249 4.876126 4.043961 2.682841 2.178989 7.071884 3.437465 1.097216 3.913951 2.175267 8.238802 3.439060 6.416697 5.506278 7.046184 5.661987 4.858277 4.026495 4.734020 2.368601 4.350622 0.000000 7.496364 7.257390 8.983981 10.862314 8.121688 7.612993 6.674759 8.107734 5.171162 4.723419 3.453309 10.347866 2.172147 3.912648 1.095910 3.437921 11.210921 2.179863 9.190415 6.865088 8.499724 7.132915 8.667163 7.143685 4.693901 5.627669 2.489016 5.009860 0.000000 7.176911 8.209570 8.117199 9.452343 7.813051 8.089047 7.201236 7.147388 5.942877 4.668105 3.458296 9.204189 3.921721 2.175696 3.439939 1.095647 10.198160 2.179548 8.813026 7.415685 9.119990 7.797966 7.208807 6.172890 6.299007 4.731127 5.017502 2.502023 4.346378 0.000000 6.005241 6.061858 2.609240 3.219358 4.531630 4.642854 6.751998 4.045548 7.395317 7.580233 8.543259 2.160858 9.340581 8.953737 10.392663 10.048909 1.103005 10.725091 4.361408 4.702645 4.163531 7.609430 4.531117 4.627723 7.992536 7.204514 9.296170 8.582982 11.095302 10.513687 0.000000 6.628104 7.195044 3.337261 2.636780 5.273471 5.833337 7.655602 4.603308 8.393163 8.431126 9.435391 2.148871 10.411269 9.659058 11.456483 10.779714 1.099292 11.632861 4.895286 6.023438 5.480786 8.432452 4.664619 5.339864 9.141437 7.846210 10.483821 9.102446 12.259102 11.110658 1.805369 0.000000 6.440345 6.971604 2.704898 3.139366 5.108973 5.509980 7.364722 4.100624 7.792014 7.661733 8.452054 2.154002 9.367066 8.580442 10.278688 9.569436 1.104301 10.378115 5.114876 5.366221 5.339988 8.296017 4.339397 4.498370 8.499476 7.149981 9.526162 8.092601 11.062791 9.863780 1.777563 1.798477 0.000000 8.269378 8.662345 9.392357 11.078307 8.901459 8.756657 7.849253 8.500171 6.373738 5.426630 3.950966 10.653183 3.444099 3.440996 2.183694 2.182185 11.539328 1.095574 9.976960 7.971698 9.729640 8.389184 8.827655 7.461421 6.291461 5.961160 4.341030 4.345936 2.512502 2.515593 11.640505 12.547587 11.223845 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,9,8,6,12,11,5,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:34OOOO1CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s3s5;s7;s9;s10;s3s4;s11;s11;s13;s14;s12;s15s16;s5;s6;s6;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6881449 0.1715932 0.1501850 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= 9870 NPrTT= 50512 LenC2= 8446 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.590081847922 -842.562082763790 0.027999084131 -842.744492538938 -0.182409775148 -842.808951892027 -0.064459353089 -842.875923861938 -0.066971969910 -842.880628506375 -0.004704644438 -842.880911390552 -0.000282884177 -842.881063942462 -0.000152551910 -842.881072918865 -0.000008976403 -842.881252713715 -0.000179794850 -842.881252482497 0.000000231217 -842.881253122833 -0.000000640336 -842.881253182229 -0.000000059396 -842.881253197314 -0.000000015085 -842.881253199599 -0.000000002285 -842.881253199657 -0.000000000057 -842.881253199709 -0.000000000052 -842.881253200 17 8.388302577765e+02 -4.438433991554e+03 1.521551087756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736140. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.57D+02 1.38D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 6.74D+01 2.45D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.90D-01 6.18D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 7.16D-05 7.36D-04. 73 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.39D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 1.29D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 4.66D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.392 27.479 160.589 -13.316 12.743 122.166 340.128 73.167 312.803 -45.046 43.674 239.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2095.100S Thu Jan 4 00:16:24 2018 -18.81418 -18.78021 -18.77924 -18.77008 -10.03957 -10.00548 -9.96819 -9.96258 -9.95602 -9.92427 -9.91585 -9.91565 -9.91341 -9.91307 -9.91263 -9.91213 -9.91200 -9.91092 -1.01462 -0.99177 -0.93920 -0.90513 -0.78570 -0.74337 -0.72249 -0.69709 -0.68139 -0.67072 -0.63844 -0.59511 -0.56879 -0.55580 -0.54402 -0.50987 -0.50271 -0.47608 -0.46944 -0.44857 -0.44093 -0.43739 -0.42952 -0.41979 -0.40996 -0.40609 -0.39385 -0.38808 -0.38048 -0.37850 -0.37316 -0.36708 -0.35060 -0.34082 -0.34002 -0.33829 -0.31770 -0.31168 -0.30371 -0.29936 -0.28758 -0.27339 -0.26868 -0.23725 -0.23309 -0.22696 -0.22153 -0.20726 -0.07668 -0.05428 -0.04355 0.00291 0.01144 0.04925 0.07540 0.08659 0.09156 0.09834 0.09990 0.10495 0.11085 0.11553 0.12468 0.12661 0.12845 0.13211 0.13546 0.13979 0.14371 0.15233 0.16092 0.16363 0.16913 0.17462 0.18637 0.19235 0.19882 0.21023 0.21617 0.22684 0.22782 0.23719 0.24497 0.25252 0.26081 0.26201 0.26723 0.27042 0.28448 0.28845 0.29737 0.30175 0.30469 0.31487 0.32328 0.32982 0.34212 0.34674 0.35161 0.35404 0.36245 0.36625 0.37294 0.37565 0.38525 0.38922 0.39236 0.40129 0.40775 0.40859 0.42414 0.42863 0.44156 0.45070 0.46194 0.46928 0.47788 0.49291 0.49715 0.51164 0.53464 0.54804 0.56654 0.57433 0.58479 0.60997 0.62896 0.63960 0.65041 0.66142 0.68677 0.69783 0.73414 0.74363 0.76323 0.77463 0.80272 0.82711 0.84633 0.86608 0.87177 0.88456 0.90132 0.90698 0.92166 0.93512 0.94035 0.96157 0.97308 0.99021 1.00773 1.02249 1.03344 1.04167 1.05361 1.07628 1.08673 1.10634 1.10960 1.13143 1.13755 1.14744 1.18921 1.21153 1.23197 1.26203 1.28520 1.30440 1.34852 1.37653 1.44268 1.47829 1.62724 1.67299 1.73828 1.78902 22.27970 22.35342 22.43996 22.47404 22.52284 22.54830 22.57109 22.58615 22.59998 22.60783 22.64532 22.68203 22.74491 22.77248 41.48540 41.51087 41.51218 41.54429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283097 -0.244666 -0.259631 -0.238162 -0.054207 -0.336360 -0.078951 -0.356479 -0.233063 -0.295809 0.484268 0.291014 -0.388450 -0.398374 -0.231129 -0.234336 -0.745891 -0.240281 0.257698 0.217420 0.240500 0.243820 0.262090 0.242963 0.234986 0.252630 0.226295 0.231659 0.226912 0.228383 0.247161 0.248076 0.252146 0.230866 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 O O O O C C C C C C C C C C C C C C -0.283097 -0.244666 -0.259631 -0.238162 0.203490 0.121559 0.164868 0.148574 0.001924 -0.043179 0.484268 0.291014 -0.162155 -0.166715 -0.004217 -0.005953 0.001493 -0.009415 0.00000 -3.86528275e-01 -6.53729508e-01 1.03955776e+00 2.20392178e+02 2.74794722e+01 1.60589235e+02 -1.33160256e+01 1.27425360e+01 1.22165805e+02 -9.2452 -4.2024 0.0006 0.0008 0.0008 3.6439 13.5042 23.9349 27.6460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2634 23.7748 27.6152 37.5750 47.4493 64.4815 75.3152 97.0605 104.2754 182.7813 200.2977 224.4509 271.2948 282.3368 303.4161 328.1798 403.5541 426.3691 452.2346 469.0760 489.2618 534.7627 563.3389 616.3186 617.4814 627.7107 632.8368 695.5570 724.9506 765.5095 776.2446 806.4985 827.8366 844.9841 849.9984 871.5353 906.9839 910.9954 924.4380 950.3435 972.6716 978.0220 988.9018 994.5339 996.7537 1003.3202 1011.6281 1027.3094 1041.7736 1070.1205 1085.3933 1112.4929 1126.3373 1172.8882 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1.0864 1.0590 1.0970 1.0905 1.0887 1.1031 1.0866 1.1052 1.0861 1.0913 1.1011 1.0962 1.1016 0.0006 0.0016 0.0019 0.0010 0.0063 0.0096 0.0102 0.0197 0.0310 0.0555 0.1202 0.1719 0.1416 0.1574 0.2436 0.3511 0.2659 0.2531 0.4138 0.4449 0.5508 0.8356 0.5850 1.4277 1.0183 1.0850 1.2633 0.5480 0.9847 0.8040 1.3459 1.6819 1.0129 1.2333 0.5549 1.9845 1.1685 1.3211 0.7572 2.3131 2.2814 0.7845 3.4900 0.7839 1.3698 1.5257 0.7230 1.3720 1.0627 2.1182 1.1618 1.4654 2.1646 0.8644 0.9938 0.9456 2.6170 1.1662 1.3137 1.2583 1.2745 1.3475 1.2500 1.3408 1.2763 1.3212 1.4022 1.5757 1.4210 7.8058 2.8013 1.3321 1.3409 1.3095 1.3858 3.0048 8.6507 9.1876 14.6808 10.2018 5.6291 5.5325 5.8674 5.8905 5.7749 6.2032 6.1833 6.2293 6.3249 6.2325 6.3575 6.2547 6.3338 6.4152 6.4056 6.5043 0.0931 0.8585 1.6623 0.5979 0.5586 0.2547 0.6606 0.4113 0.0697 12.4564 3.0728 4.1043 0.9974 16.2871 0.7378 1.2302 0.0428 5.4416 12.7059 10.6100 8.3194 23.5067 2.7472 0.0510 4.4768 11.3663 0.8511 33.9472 31.3615 55.2715 23.2972 19.3690 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