Gaussian 09 GINC-KIMIK2035 CBGUSER 000139142 EM64L-G09RevD.01 12-Jul-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14556.inp" -scrdir="/scratch/" chk=000139142.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 000139142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 5 9 4 5 7 10 4 6 8 11 12 13 6 14 15 16 8 17 18 19 20 21 22 23 1.4137 1.4239 1.528 1.5416 1.54 1.092 1.5302 1.5413 1.5384 1.0917 1.095 1.0951 1.5371 1.0981 1.0962 1.0946 1.5356 1.0934 1.0962 1.0958 1.0945 1.0937 1.0945 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 12 1 1 1 2 2 6 3 3 3 5 5 15 2 2 2 8 8 17 3 3 3 7 7 19 1 1 1 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 7 10 7 10 10 6 8 11 8 11 11 3 12 13 12 13 13 2 6 14 6 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 111.8209 101.1011 101.65 115.0345 110.5179 114.0809 113.1958 102.194 101.861 115.6737 108.633 113.6245 113.6254 93.2744 113.3195 113.4042 113.2073 113.2618 109.6552 112.9112 111.386 109.5369 102.9666 110.9184 108.9276 102.7236 109.7518 112.7321 109.8001 113.3945 108.3298 102.8732 113.7767 110.5006 112.0383 109.8581 107.7497 102.9436 110.8802 112.5777 110.1069 112.0898 108.2051 107.8888 110.9375 111.3636 108.2853 107.8337 110.3966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 2 2 2 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 6 14 21 22 23 3 12 13 3 12 13 3 12 13 1 6 14 1 6 14 1 6 14 8 17 18 8 17 18 8 17 18 2 12 13 2 12 13 2 12 13 5 15 16 5 15 16 5 15 16 7 19 20 7 19 20 7 19 20 3 15 16 3 15 16 3 15 16 3 19 20 3 19 20 3 19 20 64.7091 179.9946 -59.4346 172.2449 53.7882 -69.603 -57.2961 -174.3273 59.8206 56.6044 -60.4267 173.7212 179.2985 62.2673 -63.5848 158.355 38.1195 -78.2628 51.3083 -68.9272 174.6905 -77.587 162.1775 45.7952 -36.4558 -157.8744 80.7675 70.2266 -51.1919 -172.5501 -160.402 78.1795 -43.1786 56.0082 173.1337 -61.2282 -56.2881 60.8374 -173.5245 179.9796 -62.8948 62.7433 -33.9614 82.7856 -156.3688 73.1828 -170.0702 -49.2247 -159.2933 -42.5464 78.2992 35.4385 -82.2847 156.3328 -71.934 170.3427 48.9603 160.5426 42.8194 -78.5631 -123.7677 119.5199 -1.8084 -2.489 -119.2014 119.4703 115.3042 -1.4082 -122.7365 0.578 118.8449 -120.6491 123.1719 -118.5612 1.9448 -117.0999 1.167 121.673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3360 LenP2D= 12412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.25D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00635 0.01247 0.01531 0.01665 0.02117 0.02526 0.02793 0.03261 0.04020 0.04164 0.04593 0.04679 0.05125 0.05194 0.05344 0.05561 0.05594 0.05824 0.05910 0.06452 0.06762 0.06772 0.06863 0.07271 0.07631 0.07791 0.09045 0.09742 0.10054 0.10566 0.10640 0.11438 0.13158 0.15624 0.16014 0.16369 0.17407 0.23547 0.24423 0.25015 0.25752 0.26121 0.26469 0.28455 0.29248 0.30487 0.33604 0.34031 0.34092 0.34152 0.34201 0.34242 0.34263 0.34275 0.34314 0.34397 0.34476 0.34560 0.34616 0.35251 0.38659 0.42385 RFO step: Lambda=-4.72849805D-07. 1 2 3 0.00141724 0.00000168 0.00000000 0.00000144 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.77410 2.76175 2.94352 2.95788 2.94366 2.08427 2.94574 2.94448 2.94275 2.08339 2.08802 2.09061 2.95575 2.10533 2.08709 2.08617 2.97484 2.08514 2.08847 2.08948 2.08723 2.08201 2.10121 2.09787 1.96887 1.74971 1.78189 2.02393 1.89520 1.99157 1.99510 1.76665 1.77348 2.02714 1.89244 1.98937 1.98987 1.64770 1.96845 1.98048 1.98195 1.97581 1.90134 2.01367 1.89559 1.89482 1.80276 1.90761 1.94908 1.80536 1.94763 1.96636 1.94427 1.91252 1.88760 1.80338 1.94127 1.92950 1.95174 1.94801 1.88987 1.79954 1.93575 1.94847 1.94337 1.95723 1.88017 1.85435 1.94292 1.95443 1.90905 1.90756 1.89481 1.20584 -3.06407 -0.94151 3.04850 0.97159 -1.15320 -0.99511 -3.05196 1.05855 0.95472 -1.10214 3.00838 3.13523 1.07837 -1.09430 2.71660 0.65090 -1.42603 0.85631 -1.20939 2.99687 -1.39132 2.82617 0.74924 -0.58787 -2.68446 1.49853 1.25018 -0.84641 -2.94661 -2.78735 1.39924 -0.70095 0.97782 3.02359 -1.07966 -0.97177 1.07400 -3.02925 -3.14137 -1.09560 1.08433 -0.59258 1.49950 -2.65625 1.26454 -2.92657 -0.79914 -2.78206 -0.68998 1.43745 0.63245 -1.44935 2.73688 -1.21994 2.98144 0.88449 2.82694 0.74514 -1.35181 -2.18196 2.00685 -0.08122 -0.03578 -2.13015 2.06496 2.01222 -0.08216 -2.17023 -0.02740 2.04911 -2.12583 2.06201 -2.14466 -0.03642 -2.10103 -0.02451 2.08373 0.00018 0.00008 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00007 0.00002 -0.00001 -0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00006 -0.00001 0.00000 0.00005 -0.00004 0.00007 -0.00009 -0.00008 0.00009 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00010 -0.00002 -0.00001 -0.00005 0.00003 0.00007 -0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00077 0.00048 -0.00003 -0.00014 0.00002 -0.00009 -0.00009 -0.00010 0.00004 -0.00008 -0.00013 -0.00003 -0.00027 -0.00025 -0.00014 -0.00002 -0.00008 -0.00001 -0.00025 -0.00004 -0.00010 -0.00016 -0.00020 -0.00024 -0.00001 -0.00020 0.00037 -0.00017 -0.00023 0.00013 0.00006 -0.00009 -0.00002 -0.00011 0.00028 0.00003 -0.00009 -0.00008 0.00020 -0.00004 -0.00021 0.00020 -0.00006 -0.00009 -0.00009 -0.00003 -0.00003 0.00025 -0.00001 0.00004 -0.00001 -0.00027 0.00010 0.00037 -0.00021 0.00001 -0.00025 0.00019 0.00013 0.00003 -0.00011 -0.00010 -0.00054 0.00068 -0.00020 0.00032 -0.00015 -0.00046 -0.00001 0.00010 -0.00005 -0.00025 0.00063 0.00012 -0.00003 -0.00012 0.00156 0.00190 0.00102 -0.00033 -0.00011 -0.00017 -0.00053 -0.00031 -0.00036 -0.00027 -0.00005 -0.00010 0.00026 0.00044 0.00035 0.00001 0.00018 0.00009 0.00000 0.00018 0.00009 0.00104 0.00100 0.00117 0.00090 0.00087 0.00104 0.00094 0.00091 0.00108 0.00009 0.00021 0.00012 -0.00018 -0.00006 -0.00015 0.00000 0.00012 0.00003 0.00017 0.00032 -0.00015 0.00021 0.00035 -0.00012 0.00035 0.00049 0.00002 0.00092 0.00148 0.00158 0.00093 0.00149 0.00159 0.00073 0.00128 0.00139 -0.00022 -0.00029 -0.00034 -0.00038 -0.00045 -0.00050 -0.00011 -0.00018 -0.00022 -0.00118 -0.00197 -0.00209 -0.00140 -0.00220 -0.00231 -0.00143 -0.00222 -0.00234 0.00013 0.00002 0.00005 0.00004 -0.00006 0.00007 0.00029 0.00022 -0.00040 0.00011 0.00008 -0.00006 -0.00006 -0.00003 0.00018 -0.00001 0.00022 -0.00002 0.00018 0.00022 -0.00004 0.00035 -0.00017 -0.00009 0.00006 0.00016 -0.00060 0.00016 0.00011 0.00020 -0.00008 0.00049 -0.00069 0.00046 -0.00009 -0.00003 -0.00014 0.00019 0.00014 -0.00026 0.00010 -0.00015 0.00000 0.00016 0.00024 -0.00046 0.00017 0.00038 -0.00048 0.00002 -0.00054 0.00009 -0.00020 0.00089 -0.00023 0.00010 -0.00046 0.00042 0.00012 0.00009 -0.00025 0.00007 -0.00066 0.00017 -0.00014 0.00049 0.00005 0.00018 -0.00015 -0.00029 -0.00012 -0.00019 0.00055 -0.00175 -0.00128 -0.00200 0.00151 0.00163 0.00123 0.00050 0.00024 0.00035 0.00050 0.00024 0.00035 0.00005 -0.00020 -0.00010 0.00086 0.00037 0.00066 0.00142 0.00093 0.00122 0.00127 0.00079 0.00107 0.00010 0.00013 0.00047 0.00007 0.00010 0.00043 0.00037 0.00040 0.00074 -0.00101 -0.00073 -0.00077 -0.00086 -0.00058 -0.00061 -0.00044 -0.00016 -0.00020 0.00120 0.00071 0.00008 0.00061 0.00012 -0.00051 0.00032 -0.00017 -0.00080 0.00065 0.00109 0.00136 0.00042 0.00086 0.00113 0.00065 0.00110 0.00136 -0.00133 -0.00060 -0.00077 -0.00093 -0.00021 -0.00037 -0.00061 0.00011 -0.00005 -0.00049 -0.00130 -0.00099 -0.00092 -0.00173 -0.00142 -0.00109 -0.00190 -0.00159 0.00090 0.00050 0.00002 -0.00010 -0.00003 -0.00003 0.00020 0.00012 -0.00036 0.00003 -0.00005 -0.00009 -0.00033 -0.00029 0.00003 -0.00003 0.00014 -0.00002 -0.00006 0.00018 -0.00014 0.00019 -0.00037 -0.00033 0.00005 -0.00003 -0.00023 0.00000 -0.00011 0.00034 -0.00002 0.00040 -0.00070 0.00035 0.00019 -0.00001 -0.00023 0.00011 0.00034 -0.00030 -0.00011 0.00005 -0.00006 0.00007 0.00015 -0.00050 0.00015 0.00064 -0.00050 0.00006 -0.00054 -0.00018 -0.00009 0.00126 -0.00044 0.00011 -0.00071 0.00061 0.00025 0.00012 -0.00035 -0.00003 -0.00120 0.00085 -0.00035 0.00080 -0.00010 -0.00027 -0.00016 -0.00019 -0.00017 -0.00044 0.00118 -0.00163 -0.00131 -0.00212 0.00307 0.00353 0.00226 0.00017 0.00013 0.00018 -0.00003 -0.00006 -0.00002 -0.00022 -0.00025 -0.00021 0.00113 0.00081 0.00102 0.00142 0.00111 0.00131 0.00128 0.00096 0.00117 0.00114 0.00113 0.00164 0.00097 0.00096 0.00147 0.00132 0.00131 0.00182 -0.00092 -0.00052 -0.00065 -0.00104 -0.00063 -0.00077 -0.00044 -0.00003 -0.00017 0.00137 0.00102 -0.00008 0.00082 0.00047 -0.00063 0.00067 0.00032 -0.00078 0.00157 0.00257 0.00294 0.00135 0.00235 0.00272 0.00138 0.00238 0.00275 -0.00154 -0.00089 -0.00111 -0.00131 -0.00066 -0.00087 -0.00071 -0.00006 -0.00028 -0.00167 -0.00327 -0.00308 -0.00233 -0.00392 -0.00373 -0.00252 -0.00412 -0.00392 2.77500 2.76225 2.94354 2.95779 2.94362 2.08425 2.94594 2.94461 2.94238 2.08342 2.08797 2.09052 2.95542 2.10504 2.08712 2.08615 2.97498 2.08512 2.08841 2.08966 2.08709 2.08219 2.10083 2.09754 1.96892 1.74968 1.78166 2.02392 1.89508 1.99191 1.99508 1.76705 1.77277 2.02749 1.89264 1.98937 1.98965 1.64780 1.96879 1.98018 1.98184 1.97586 1.90128 2.01373 1.89574 1.89432 1.80291 1.90824 1.94859 1.80542 1.94708 1.96618 1.94417 1.91378 1.88716 1.80350 1.94056 1.93011 1.95199 1.94812 1.88951 1.79951 1.93455 1.94932 1.94303 1.95803 1.88007 1.85407 1.94276 1.95424 1.90888 1.90712 1.89599 1.20421 -3.06538 -0.94364 3.05157 0.97512 -1.15094 -0.99494 -3.05183 1.05873 0.95469 -1.10220 3.00836 3.13501 1.07812 -1.09451 2.71772 0.65171 -1.42501 0.85773 -1.20828 2.99818 -1.39005 2.82713 0.75040 -0.58673 -2.68333 1.50017 1.25115 -0.84545 -2.94514 -2.78604 1.40055 -0.69914 0.97690 3.02308 -1.08031 -0.97281 1.07337 -3.03002 3.14137 -1.09563 1.08416 -0.59121 1.50053 -2.65633 1.26536 -2.92610 -0.79977 -2.78139 -0.68966 1.43667 0.63402 -1.44678 2.73982 -1.21859 2.98380 0.88721 2.82832 0.74752 -1.34907 -2.18350 2.00596 -0.08233 -0.03709 -2.13081 2.06409 2.01150 -0.08222 -2.17051 -0.02908 2.04584 -2.12891 2.05968 -2.14858 -0.04015 -2.10355 -0.02863 2.07980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000032 0.007789 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134025e-06 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 5 9 4 5 7 10 4 6 8 11 12 13 6 14 15 16 8 17 18 19 20 21 22 23 1.468 1.4615 1.5576 1.5652 1.5577 1.1029 1.5588 1.5582 1.5572 1.1025 1.1049 1.1063 1.5641 1.1141 1.1044 1.104 1.5742 1.1034 1.1052 1.1057 1.1045 1.1017 1.1119 1.1101 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 12 1 1 1 2 2 6 3 3 3 5 5 15 2 2 2 8 8 17 3 3 3 7 7 19 1 1 1 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 7 10 7 10 10 6 8 11 8 11 11 3 12 13 12 13 13 2 6 14 6 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 112.8082 100.251 102.0949 115.9624 108.5867 114.1085 114.3106 101.2215 101.6127 116.1464 108.4291 113.9828 114.0114 94.406 112.7841 113.4731 113.5575 113.2058 108.9388 115.3746 108.6095 108.5652 103.2905 109.298 111.6743 103.4395 111.5908 112.6641 111.3982 109.5795 108.1516 103.3263 111.2267 110.5523 111.8266 111.6125 108.2814 103.106 110.9104 111.6389 111.3471 112.1409 107.7259 106.2463 111.3211 111.9805 109.3807 109.2952 108.5645 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 9 5 5 5 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 2 2 2 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 6 14 21 22 23 3 12 13 3 12 13 3 12 13 1 6 14 1 6 14 1 6 14 8 17 18 8 17 18 8 17 18 2 12 13 2 12 13 2 12 13 5 15 16 5 15 16 5 15 16 7 19 20 7 19 20 7 19 20 3 15 16 3 15 16 3 15 16 3 19 20 3 19 20 3 19 69.0897 -175.5584 -53.9447 174.6661 55.6682 -66.0737 -57.0154 -174.8645 60.6507 54.7013 -63.1478 172.3674 179.6352 61.7861 -62.6988 155.6496 37.2938 -81.7054 49.063 -69.2928 171.708 -79.7168 161.9274 42.9282 -33.6822 -153.808 85.8597 71.6299 -48.4959 -168.8282 -159.7036 80.1706 -40.1617 56.025 173.2391 -61.86 -55.6781 61.5359 -173.5632 180.0127 -62.7732 62.1277 -33.9521 85.9152 -152.1922 72.4526 -167.68 -45.7874 -159.4003 -39.5329 82.3597 36.2368 -83.0418 156.8117 -69.8973 170.8241 50.6776 161.9718 42.6933 -77.4532 -125.0171 114.9839 -4.6535 -2.0498 -122.0489 118.3137 115.2915 -4.7076 -124.345 -1.5701 117.4056 -121.8013 118.1445 -122.8798 -2.0867 -120.38 -1.4043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.464154 0.000000 3.451830 2.223382 0.000000 3.642465 1.528006 1.530204 0.000000 1.413747 1.541582 2.404494 2.370307 0.000000 2.438443 2.408811 1.541267 2.390260 1.537057 0.000000 2.890285 1.539992 2.404824 2.378386 2.532240 2.942264 0.000000 3.512260 2.404896 1.538395 2.382410 2.954911 2.501460 1.535640 0.000000 1.423931 2.937288 4.560803 4.351105 2.350066 3.721201 3.462028 4.509986 0.000000 2.927582 1.092045 3.263732 2.222519 2.223250 3.394040 2.211092 3.380305 2.866298 0.000000 4.437842 3.266070 1.091693 2.231771 3.379888 2.217175 3.383029 2.214622 5.609150 4.258139 0.000000 4.551573 2.204236 2.204825 1.095046 3.380391 3.394801 2.636870 2.644195 5.137332 2.634019 2.646951 0.000000 4.021903 2.205313 2.205537 1.095107 2.622334 2.656833 3.386639 3.388562 4.666214 2.643002 2.646899 1.790281 0.000000 2.059811 2.188858 3.107925 2.763684 1.098102 2.159481 3.492309 3.939813 2.600836 2.506157 3.943574 3.792702 2.570880 0.000000 3.163851 3.148692 2.172345 2.812262 2.169258 1.096194 3.943763 3.453685 4.356598 4.008212 2.462337 3.834451 2.651400 2.264731 0.000000 2.506932 3.181552 2.208509 3.354929 2.212869 1.094605 3.305079 2.693098 3.924543 4.181248 2.716321 4.273479 3.736684 2.938682 1.776093 0.000000 2.545812 2.219237 3.191335 3.355091 2.762469 3.328000 1.093449 2.194069 2.996602 2.722152 4.181493 3.719370 4.282795 3.770964 4.392289 3.410342 0.000000 3.874937 2.180737 3.129443 2.790091 3.485824 3.938960 1.096186 2.168744 4.197635 2.469838 3.975313 2.613301 3.816381 4.332251 4.879782 4.362487 1.768637 0.000000 4.575857 3.144901 2.183834 2.812890 3.956087 3.463043 2.171628 1.095809 5.481734 3.987518 2.479214 2.644893 3.837033 4.878680 4.301165 3.684753 2.911720 2.284812 0.000000 3.524917 3.174972 2.203992 3.347159 3.319918 2.687722 2.195523 1.094521 4.651201 4.167062 2.713356 3.724516 4.268257 4.369668 3.673842 2.414689 2.357786 2.927485 1.774316 0.000000 2.044657 3.948091 5.415229 5.369171 3.276602 4.479887 4.226035 5.222604 1.093738 3.910009 6.442543 6.150573 5.720103 3.549291 5.122924 4.454436 3.533273 4.952745 6.204951 5.172904 0.000000 2.083140 3.266790 4.947842 4.530316 2.580802 4.025136 4.168195 5.182306 1.094534 3.007932 5.951388 5.358983 4.594402 2.347063 4.420071 4.399959 3.908905 4.860690 6.145837 5.441299 1.773546 0.000000 2.087298 2.677221 4.598741 4.195291 2.709096 4.110468 3.004433 4.318368 1.093208 2.368766 5.687780 4.785711 4.654970 3.101649 4.866383 4.409648 2.536642 3.505394 5.157610 4.593377 1.767409 1.796425 0.000000 2.9459524 1.3954137 1.2844026 -9.88043 -9.87617 -9.87544 -9.87435 -0.94732 -0.79627 -0.67607 -0.64764 -0.63512 -0.59506 -0.52973 -0.49691 -0.46688 -0.45699 -0.44218 -0.42535 -0.39057 -0.38264 -0.36345 -0.33923 -0.33546 -0.31530 -0.30078 -0.29312 -0.29009 -0.27871 -0.26719 -0.25140 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|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 -18.74958 -9.93182 -9.92331 -9.88653 -9.88617 -9.88043 -9.87617 -9.87544 -9.87435 -0.94732 -0.79627 -0.67607 -0.64764 -0.63512 -0.59506 -0.52973 -0.49691 -0.46688 -0.45699 -0.44218 -0.42535 -0.39057 -0.38264 -0.36345 -0.33923 -0.33546 -0.31530 -0.30078 -0.29312 -0.29009 -0.27871 -0.26719 -0.25140 -0.24154 -0.19310 0.07106 0.08838 0.10066 0.11422 0.12016 0.12564 0.12732 0.13745 0.15077 0.15259 0.16138 0.17104 0.17752 0.19352 0.19619 0.20013 0.21106 0.21615 0.22320 0.23711 0.24748 0.26165 0.28085 0.29406 0.29983 0.30470 0.31095 0.31472 0.32783 0.33540 0.34944 0.38483 0.40438 0.40891 0.43677 0.44239 0.46171 0.48006 0.48437 0.48790 0.49185 0.51255 0.53133 0.53555 0.55483 0.58978 0.62397 0.64580 0.76613 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85945 0.93876 0.90527 1.04482 1.25831 1.15127 0.20516 0.39362 0.36810 1.17431 0.81407 0.72693 0.56010 0.87027 0.87492 0.89001 0.08659 0.04370 0.15694 1.17433 0.81412 0.72767 0.54771 0.89984 0.87664 0.84685 0.17423 0.05991 0.00530 1.17427 0.81415 0.72299 0.63193 0.87977 0.90768 0.89014 0.14022 0.24811 0.11640 1.17440 0.81403 0.74271 0.54607 0.81794 0.89805 0.85431 0.03825 0.06474 0.10338 1.17425 0.81416 0.72485 0.63049 0.85875 0.90111 0.92292 0.08152 0.19374 0.24305 1.17425 0.81422 0.72335 0.61908 0.89943 0.89592 0.88219 0.15171 0.17300 0.13633 1.17427 0.81421 0.72520 0.61170 0.89710 0.86839 0.90833 0.19537 0.10999 0.17809 1.17429 0.81430 0.74901 0.65618 0.84457 0.90721 0.91625 0.13449 0.15908 0.18595 0.52556 0.21896 0.52500 0.23306 0.51878 0.25402 0.51956 0.25358 0.52622 0.24788 0.52092 0.24535 0.51454 0.24930 0.51791 0.25198 0.52016 0.25558 0.52133 0.24833 0.51982 0.26316 0.51853 0.24897 0.51949 0.27832 0.52124 0.26312 -0.0933 -0.4952 -1.4484 1.5335 -53.5698 -55.2449 -56.7666 -1.7701 -2.5167 -0.8819 1.6240 -0.0511 -1.5729 -1.7701 -2.5167 -0.8819 11.0433 4.9859 3.3675 -1.9968 -5.5172 -3.5018 -0.7881 2.3772 -1.4455 -2.7456 -805.9049 -360.1430 -267.9846 -5.3934 7.7384 5.7568 1.9748 5.9071 2.5357 -203.0326 -192.9370 -104.1358 -3.4804 2.7771 0.5932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564045 0.000000 3.519459 2.286750 0.000000 3.731144 1.557641 1.558818 0.000000 1.467989 1.565245 2.450952 2.396665 0.000000 2.463107 2.453993 1.558154 2.408961 1.564115 0.000000 2.934874 1.557716 2.452524 2.422711 2.535898 2.961506 0.000000 3.573446 2.456639 1.557234 2.414985 2.994825 2.527241 1.574217 0.000000 1.461455 3.126264 4.715239 4.539833 2.440115 3.796520 3.611176 4.666926 0.000000 3.048156 1.102950 3.338857 2.268692 2.253182 3.447705 2.248909 3.447308 3.092983 0.000000 4.505951 3.339100 1.102484 2.271568 3.437114 2.244947 3.447370 2.244474 5.762291 4.343633 0.000000 4.655404 2.231623 2.242223 1.104932 3.414946 3.426809 2.702040 2.689607 5.354330 2.675613 2.696212 0.000000 4.116269 2.241189 2.238941 1.106301 2.655945 2.680400 3.437687 3.430859 4.848732 2.691858 2.688056 1.799514 0.000000 2.106563 2.200862 3.189701 2.806584 1.114092 2.230430 3.501818 4.003246 2.638917 2.500435 4.043435 3.834429 2.623975 0.000000 3.183273 3.233394 2.216781 2.883095 2.219634 1.104441 3.993945 3.498264 4.421654 4.104571 2.508913 3.915796 2.732624 2.380054 0.000000 2.430011 3.188626 2.229841 3.370609 2.196012 1.103956 3.269585 2.692798 3.888482 4.193472 2.773539 4.304411 3.769004 2.978314 1.788346 0.000000 2.493949 2.211020 3.206142 3.376954 2.696127 3.284499 1.103411 2.233228 3.051602 2.743999 4.215799 3.784569 4.300639 3.704804 4.363532 3.294407 0.000000 3.915466 2.203774 3.222045 2.885366 3.501489 3.988051 1.105171 2.231855 4.340049 2.500048 4.095008 2.743028 3.918366 4.350070 4.972674 4.350978 1.789962 0.000000 4.651088 3.201711 2.208312 2.854708 4.006017 3.498861 2.228896 1.105706 5.663844 4.061755 2.512834 2.699952 3.887953 4.952140 4.360377 3.704175 2.992109 2.383912 0.000000 3.571718 3.240210 2.216627 3.384998 3.367643 2.711679 2.238017 1.104513 4.779970 4.248190 2.728066 3.777176 4.313285 4.442269 3.694195 2.408491 2.401027 2.980324 1.784993 0.000000 2.061708 4.115487 5.522656 5.530566 3.357093 4.519782 4.337843 5.326256 1.101750 4.133905 6.543210 6.342038 5.886873 3.611051 5.149282 4.368758 3.561282 5.057247 6.332244 5.240500 0.000000 2.133982 3.494808 5.129161 4.762581 2.692821 4.111456 4.350338 5.365990 1.111910 3.291841 6.129507 5.623580 4.822791 2.405141 4.495690 4.375661 3.985284 5.055616 6.361497 5.586396 1.806445 0.000000 2.140745 2.868260 4.802381 4.405850 2.782817 4.219791 3.212941 4.544188 1.110144 2.573693 5.898102 5.033524 4.839069 3.086182 4.967125 4.425915 2.679564 3.698194 5.414846 4.803148 1.804046 1.804092 0.000000 2.8856710 1.3152652 1.2237770 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3356 LenP2D= 12322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.39D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.705649521739 -387.754938302350 -0.049288780611 -387.913154811458 -0.158216509108 -387.914157214361 -0.001002402904 -387.916190400731 -0.002033186370 -387.916264582179 -0.000074181448 -387.916271996536 -0.000007414358 -387.916512273460 -0.000240276924 -387.916512553543 -0.000000280083 -387.916512550272 0.000000003271 -387.916512576067 -0.000000025794 -387.916512576250 -0.000000000184 -387.916512576325 -0.000000000075 -387.916512576327 -0.000000000002 -387.916512576 14 3.865780897343e+02 -1.908217087130e+03 6.312650846644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25716662. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67053469e-02 -1.94831995e-01 -5.69839408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010337085 0.007281118 0.028659779 0.006146499 -0.011699797 -0.016020080 -0.013285488 0.008785086 0.010252416 -0.004079180 0.001523468 -0.005589536 -0.011172371 -0.000785139 -0.003985080 -0.007691120 0.007620996 0.000387326 0.006659976 -0.007388467 -0.000380467 -0.008869113 0.001451801 0.007750018 0.014022145 -0.005842994 0.003759133 0.004276953 -0.002941824 -0.005553303 -0.006195197 0.004087245 0.001792053 -0.003878156 -0.003518966 -0.003107603 -0.000454231 0.004387736 -0.005319500 0.004732641 0.001933435 -0.011046265 -0.000311974 0.006682087 0.000291624 0.003594237 -0.000957482 0.004579508 0.006554972 -0.000301525 0.002021993 0.000876992 -0.005711990 -0.004196236 -0.006747695 -0.001307678 0.002189366 -0.000205104 0.002565200 0.005855927 0.004055395 0.000444726 0.004976900 0.003530708 0.002954579 -0.011054141 -0.001897973 -0.009261615 -0.006263831 0.028659779 0.007120401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.925564243763 -387.925592871116 -0.000028627353 -387.925590343597 0.000002527519 -387.925593989369 -0.000003645772 -387.925594055780 -0.000000066411 -387.925594056548 -0.000000000768 -387.925594056596 -0.000000000048 -387.925594056595 0.000000000001 -387.925594057 8 3.858845713583e+02 -1.888624057763e+03 6.219663814293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25715150. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 O O O O O O O O O O O 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 -18.752238 -9.937440 -9.928673 -9.893518 -9.893383 -9.886722 -9.881295 -9.880944 -9.880085 -0.921304 -0.781422 -0.664062 -0.643949 -0.626593 -0.590072 -0.528000 -0.491281 -0.464800 -0.450055 -0.431956 -0.414858 -0.382207 -0.377898 -0.359238 -0.338732 -0.329144 -0.309886 -0.298431 -0.292933 -0.287535 -0.277290 -0.266064 -0.251935 -0.244090 -0.193642 0.059190 0.084293 0.096711 0.110551 0.115094 0.118475 0.124064 0.133024 0.139940 0.150585 0.154739 0.166852 0.173609 0.183803 0.186706 0.191664 0.203218 0.211195 0.216783 0.231985 0.237851 0.258564 0.270372 0.281163 0.293702 0.299029 0.304315 0.309435 0.321594 0.326936 0.338834 0.375725 0.394702 0.401871 0.422140 0.430307 0.442626 0.455276 0.463856 0.473130 0.485169 0.501961 0.517586 0.531069 0.546875 0.568175 0.642760 0.652610 0.757786 0.820428 0.872450 0.880865 0.919292 0.943353 0.985496 1.013895 1.019560 1.041576 1.045238 1.051031 1.080723 1.094459 1.123881 1.143705 1.174697 1.191776 1.211801 1.242921 1.252771 1.287594 1.380576 1.447080 1.462795 1.773409 22.460504 22.531802 22.593231 22.617406 22.633891 22.668097 22.680643 22.688515 41.562853 29.118016 15.960258 15.958693 15.958095 15.959105 15.957213 15.956840 15.958346 15.958118 2.467949 1.319576 1.449862 1.464995 1.439658 1.566370 1.439790 1.319131 1.421717 0.930115 1.318922 0.980922 1.108122 1.152243 1.185355 1.096668 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13240 0.85935 0.94549 0.92075 1.01240 1.26777 1.12659 0.21696 0.42469 0.38312 1.17438 0.81410 0.72606 0.57604 0.85535 0.86547 0.88157 0.09170 0.05457 0.15561 1.17439 0.81415 0.72660 0.56664 0.88921 0.86914 0.83730 0.16319 0.06051 0.02060 1.17434 0.81417 0.72299 0.64236 0.86821 0.89666 0.87944 0.14479 0.22946 0.11991 1.17452 0.81403 0.74145 0.57055 0.80154 0.88218 0.83581 0.04091 0.07783 0.10544 1.17430 0.81418 0.72415 0.64667 0.84880 0.89555 0.91394 0.08490 0.20348 0.21510 1.17431 0.81424 0.72230 0.63674 0.89193 0.88793 0.86912 0.14964 0.17849 0.12301 1.17433 0.81423 0.72440 0.63142 0.88817 0.85624 0.89880 0.19357 0.10935 0.17388 1.17436 0.81433 0.74728 0.66781 0.81094 0.90336 0.91645 0.12464 0.16884 0.19157 0.51953 0.24354 0.51927 0.25077 0.51469 0.26468 0.51492 0.26669 0.51875 0.26481 0.51665 0.25205 0.51080 0.26107 0.51300 0.26058 0.51618 0.26563 0.51663 0.26238 0.51556 0.27612 0.51431 0.25452 0.51230 0.28812 0.51403 0.27693 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 O C C C C C C C C H H H H H H H H H H H H H H -0.289524 -0.194857 -0.121733 -0.492331 -0.044256 -0.521081 -0.447709 -0.464393 -0.519591 0.236931 0.229952 0.220627 0.218393 0.216435 0.231295 0.228131 0.226417 0.218198 0.220983 0.208316 0.231170 0.199581 0.209047 0.00000 -4.13107668e-03 -1.73558355e-01 -5.80588957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0105 -0.4411 -1.4757 1.5403 -52.9610 -55.5603 -56.7299 -1.9176 -2.5658 -0.6809 2.1227 -0.4766 -1.6462 -1.9176 -2.5658 -0.6809 14.5729 6.1527 3.7397 -1.4782 -4.8631 -2.4926 0.3035 2.5615 -1.5774 -2.6059 -850.9987 -361.3346 -277.7422 -6.0185 5.9984 4.3266 2.9555 3.4990 2.4959 -213.0607 -201.9392 -106.9541 -3.4844 1.3772 0.4929 0 -387.9255941 6.779E-9 7.68E-5 1.5782002,-0.3543125,-1.2238877,-1.4257152,-1.9075976,-0.5062126 C01 [X(C8H14O1)] -0.0041311 -0.1735584 -0.580589 @ 0.000139156 0.000080200 0.000030942 0.000111366 0.000049071 -0.000017396 -0.000092347 0.000006218 0.000016247 -0.000038116 -0.000128096 -0.000005247 -0.000226681 -0.000031640 -0.000133235 0.000192568 -0.000109397 0.000036703 -0.000061068 0.000019458 -0.000076812 0.000159896 0.000116278 0.000085274 -0.000012951 -0.000077060 -0.000285383 -0.000019384 -0.000024706 0.000003241 -0.000012368 -0.000005158 0.000060817 -0.000017599 0.000005957 0.000021385 -0.000008166 -0.000032516 0.000022873 -0.000037081 0.000048395 0.000077479 -0.000041389 0.000018512 -0.000009126 -0.000083592 0.000073991 0.000002564 0.000036335 -0.000010286 -0.000042823 0.000036496 -0.000032336 0.000052300 -0.000051710 -0.000001793 -0.000033950 -0.000051725 -0.000036068 -0.000003279 0.000063239 -0.000018156 0.000014158 -0.000004508 0.000032795 0.000099644 0.000019629 0.000056337 0.000083626 112.08500000000001 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000139142 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3639.inp" -scrdir="/scratch/" chk=000139142-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 000139142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000094 0.030123 0.008211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.146645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.8474863261 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564045 0.000000 3.519458 2.286751 0.000000 3.731144 1.557641 1.558819 0.000000 1.467988 1.565245 2.450953 2.396666 0.000000 2.463106 2.453994 1.558154 2.408961 1.564115 0.000000 2.934873 1.557716 2.452523 2.422711 2.535897 2.961506 0.000000 3.573446 2.456640 1.557234 2.414986 2.994826 2.527241 1.574217 0.000000 1.461456 3.126264 4.715239 4.539834 2.440114 3.796520 3.611176 4.666927 0.000000 3.048155 1.102949 3.338856 2.268691 2.253182 3.447705 2.248908 3.447308 3.092983 0.000000 4.505950 3.339101 1.102484 2.271568 3.437114 2.244947 3.447370 2.244475 5.762291 4.343633 0.000000 4.655404 2.231623 2.242223 1.104933 3.414947 3.426810 2.702039 2.689607 5.354330 2.675612 2.696212 0.000000 4.116269 2.241189 2.238942 1.106300 2.655946 2.680401 3.437686 3.430859 4.848732 2.691858 2.688056 1.799514 0.000000 2.106563 2.200863 3.189701 2.806584 1.114092 2.230430 3.501818 4.003247 2.638917 2.500435 4.043435 3.834430 2.623975 0.000000 3.183274 3.233395 2.216782 2.883095 2.219634 1.104441 3.993945 3.498265 4.421654 4.104571 2.508913 3.915797 2.732625 2.380054 0.000000 2.430010 3.188626 2.229840 3.370609 2.196011 1.103955 3.269584 2.692798 3.888483 4.193472 2.773539 4.304410 3.769004 2.978314 1.788347 0.000000 2.493949 2.211020 3.206142 3.376955 2.696128 3.284500 1.103411 2.233228 3.051602 2.743999 4.215800 3.784569 4.300639 3.704805 4.363533 3.294407 0.000000 3.915466 2.203775 3.222045 2.885367 3.501489 3.988051 1.105171 2.231855 4.340049 2.500049 4.095009 2.743027 3.918366 4.350071 4.972674 4.350977 1.789963 0.000000 4.651088 3.201711 2.208312 2.854709 4.006018 3.498861 2.228896 1.105706 5.663844 4.061755 2.512835 2.699951 3.887954 4.952141 4.360378 3.704175 2.992109 2.383912 0.000000 3.571718 3.240211 2.216626 3.384998 3.367643 2.711679 2.238017 1.104513 4.779971 4.248190 2.728066 3.777175 4.313286 4.442269 3.694196 2.408491 2.401028 2.980324 1.784992 0.000000 2.061708 4.115487 5.522656 5.530566 3.357093 4.519782 4.337843 5.326257 1.101750 4.133905 6.543210 6.342037 5.886873 3.611051 5.149283 4.368758 3.561281 5.057247 6.332244 5.240501 0.000000 2.133983 3.494807 5.129160 4.762581 2.692821 4.111455 4.350337 5.365991 1.111910 3.291841 6.129507 5.623579 4.822791 2.405140 4.495690 4.375660 3.985284 5.055616 6.361497 5.586396 1.806446 0.000000 2.140745 2.868260 4.802381 4.405850 2.782817 4.219791 3.212941 4.544188 1.110143 2.573693 5.898103 5.033524 4.839069 3.086182 4.967125 4.425915 2.679564 3.698195 5.414847 4.803148 1.804045 1.804092 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,4,6,3,2,5,1/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3s5;s2;s3s7;s1;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8856706 1.3152650 1.2237771 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= 3403 NPrTT= 16884 LenC2= 3356 LenP2D= 12322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.39D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.733618486031 -387.778706798379 -0.045088312348 -387.922142157396 -0.143435359018 -387.922576369032 -0.000434211636 -387.925219595746 -0.002643226714 -387.925310396120 -0.000090800375 -387.925318162978 -0.000007766858 -387.925603121080 -0.000284958102 -387.925603441275 -0.000000320194 -387.925603428329 0.000000012946 -387.925603468021 -0.000000039692 -387.925603468617 -0.000000000596 -387.925603468722 -0.000000000105 -387.925603468727 -0.000000000005 -387.925603469 14 3.858845685057e+02 -1.888623962591e+03 6.219663042905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25715350. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25719373. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 7.33D+01 1.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 6.12D+00 4.05D-01. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 8.67D-03 1.07D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.70D-06 1.38D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 8.12D-11 8.18D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 2.77D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.059 1.920 79.410 0.418 -0.799 76.122 134.523 3.284 126.104 -1.348 -0.284 128.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.900S 2017-07-12T07:43:24.000+02:00 -18.75225 -9.93743 -9.92868 -9.89352 -9.89339 -9.88673 -9.88129 -9.88095 -9.88008 -0.92131 -0.78142 -0.66406 -0.64395 -0.62659 -0.59007 -0.52800 -0.49128 -0.46480 -0.45005 -0.43196 -0.41486 -0.38221 -0.37790 -0.35924 -0.33873 -0.32915 -0.30989 -0.29843 -0.29293 -0.28754 -0.27729 -0.26606 -0.25194 -0.24409 -0.19364 0.05919 0.08430 0.09671 0.11056 0.11509 0.11847 0.12406 0.13302 0.13994 0.15058 0.15474 0.16685 0.17361 0.18380 0.18670 0.19166 0.20322 0.21119 0.21679 0.23198 0.23785 0.25857 0.27037 0.28116 0.29370 0.29903 0.30431 0.30944 0.32160 0.32693 0.33884 0.37572 0.39471 0.40188 0.42214 0.43031 0.44263 0.45528 0.46386 0.47313 0.48520 0.50196 0.51758 0.53107 0.54688 0.56817 0.64275 0.65262 0.75778 0.82045 0.87244 0.88086 0.91930 0.94335 0.98549 1.01389 1.01955 1.04157 1.04525 1.05104 1.08073 1.09446 1.12388 1.14371 1.17470 1.19178 1.21181 1.24292 1.25277 1.28760 1.38058 1.44706 1.46279 1.77342 22.46051 22.53180 22.59323 22.61741 22.63389 22.66810 22.68064 22.68851 41.56285 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 O C C C C C C C C H H H H H H H H H H H H H H -0.289563 -0.194926 -0.121826 -0.492364 -0.044025 -0.521048 -0.447694 -0.464391 -0.519601 0.236939 0.229968 0.220647 0.218394 0.216364 0.231288 0.228105 0.226412 0.218204 0.220985 0.208321 0.231167 0.199589 0.209055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.289563 0.042014 0.108142 -0.053323 0.172339 -0.061655 -0.003078 -0.035085 0.120210 0.00000 1.95500399e-03 1.44786552e-01 5.88413724e-01 9.20589345e+01 1.92035153e+00 7.94095379e+01 4.18061714e-01 -7.98647471e-01 7.61217366e+01 -25.1894 -0.0008 -0.0003 0.0004 7.0244 28.5423 86.9876 118.9611 198.5660 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 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