Gaussian 09 GINC-KIMIK2021 CBGUSER 000144898 EM64L-G09RevD.01 20-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 136.1064 0 1 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9734.inp" -scrdir="/scratch/" chk=000144898.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 000144898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 2 19 3 4 5 6 12 13 7 14 15 16 17 18 8 10 9 11 20 21 22 23 24 25 26 27 28 29 1.4299 0.9718 1.5495 1.5541 1.5367 1.5165 1.0987 1.0962 1.516 1.0987 1.0991 1.0947 1.0951 1.0964 1.5016 1.3427 1.5015 1.3427 1.0949 1.0936 1.0953 1.0952 1.0949 1.0936 1.0851 1.0849 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 16 16 17 3 3 8 4 4 9 6 6 6 20 20 21 7 7 7 23 23 24 6 6 26 7 7 28 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 19 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27 28 29 29 108.2014 108.8465 108.4722 107.4422 111.4559 111.9379 108.5497 116.3364 108.9269 110.281 109.1482 105.7223 105.9081 116.4366 109.2509 108.7889 107.7036 108.573 105.5454 111.6187 111.4864 110.6024 108.9727 108.3078 105.6268 117.642 121.2904 121.0231 117.705 121.2564 120.9941 110.3571 110.7992 112.0746 108.5535 107.4563 107.453 112.1503 110.1987 110.8112 107.5826 107.538 108.4147 121.2504 121.486 117.2635 121.4076 121.4315 117.1596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 12 12 13 13 2 2 14 14 15 15 3 3 3 10 10 10 3 3 8 8 4 4 4 11 11 11 4 4 9 9 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 8 10 8 10 8 10 9 11 9 11 9 11 20 21 22 20 21 22 26 27 26 27 23 24 25 23 24 25 28 29 28 29 50.5328 -70.902 171.9346 58.6186 -177.5559 -61.7307 178.2141 -57.9603 57.8648 -59.9967 63.8288 179.6539 63.545 -58.6877 -173.4382 -56.2721 -178.5048 66.7447 179.9965 57.7638 -56.9867 -176.079 -53.9494 63.26 -56.6344 65.4952 -177.2954 66.8082 -171.0622 -53.8528 -89.4543 92.9489 146.8344 -30.7625 33.308 -144.2888 -95.3252 87.0769 27.7149 -149.883 141.5459 -36.052 -56.1612 64.103 -175.8801 121.4425 -118.2934 1.7235 -1.2101 178.8555 -178.7259 1.3398 -178.8083 -58.9874 61.0073 -1.2038 118.6171 -121.3882 -0.6927 178.8772 -178.2117 1.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5068 LenP2D= 17451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.99D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00268 0.00365 0.00535 0.00699 0.00750 0.00773 0.01196 0.01368 0.01568 0.02836 0.02851 0.02854 0.02904 0.03848 0.04344 0.04669 0.05389 0.05467 0.05512 0.05634 0.06423 0.07000 0.07104 0.07212 0.07354 0.07476 0.09540 0.09721 0.12993 0.13320 0.15256 0.15488 0.15756 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16042 0.16083 0.16538 0.16754 0.17900 0.22714 0.23476 0.24497 0.25021 0.25873 0.27824 0.28253 0.28544 0.29686 0.30802 0.32322 0.32744 0.33201 0.33777 0.33852 0.33905 0.34018 0.34120 0.34176 0.34198 0.34229 0.34280 0.34356 0.34391 0.34521 0.34954 0.35381 0.35402 0.35412 0.35602 0.36646 0.52617 0.56591 0.58207 RFO step: Lambda=-7.04392738D-07. 1 2 3 0.00172738 0.00000123 0.00000000 0.00000103 0.00000063 0.00000063 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 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 2.81242 1.87670 2.95918 2.97924 2.90050 2.88271 2.09173 2.10022 2.88760 2.09187 2.09071 2.08811 2.08310 2.08613 2.86923 2.57269 2.87254 2.57444 2.09534 2.08856 2.08568 2.08598 2.09418 2.09061 2.07289 2.07202 2.07208 2.07231 1.87790 1.92387 1.91543 1.82622 1.91688 1.96104 1.91847 2.03583 1.87438 1.87340 1.89927 1.91035 1.86314 2.00016 1.87345 1.88567 1.90019 1.92593 1.87384 1.93017 1.93606 1.91393 1.88963 1.89776 1.89545 2.05278 2.10773 2.12244 2.02137 2.13354 2.12821 1.93293 1.92801 1.94616 1.86242 1.88636 1.90551 1.95699 1.92202 1.93315 1.88394 1.90607 1.85840 2.12521 2.12257 2.03541 2.12603 2.12188 2.03496 0.95673 -1.15668 3.06882 1.10806 -3.03935 -1.04152 -3.06257 -0.92680 1.07103 -0.92139 1.21439 -3.07097 0.74327 -1.36932 2.89802 -1.37436 2.79625 0.78039 2.74268 0.63009 -1.38576 3.03865 -1.14763 0.94593 -1.15724 0.93966 3.03322 0.98304 3.07995 -1.10968 -1.22333 1.94134 2.93711 -0.18140 0.90704 -2.21147 -1.62272 1.53035 0.47509 -2.65503 2.52743 -0.60268 -0.98261 1.07697 -3.08394 2.13569 -2.08791 0.03436 -0.01955 3.12231 -3.13713 0.00473 3.02468 -1.16047 0.89056 -0.12835 1.96969 -2.26247 0.03705 -3.13287 -3.09237 0.02089 -0.00002 0.00014 0.00015 0.00009 0.00014 -0.00013 -0.00002 0.00002 -0.00013 0.00000 -0.00003 0.00004 -0.00005 -0.00005 0.00002 -0.00010 0.00001 -0.00012 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00008 0.00006 0.00001 -0.00009 0.00000 0.00000 0.00004 0.00006 -0.00001 -0.00001 0.00003 -0.00006 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00006 -0.00014 0.00004 0.00011 0.00005 -0.00004 0.00000 0.00000 -0.00012 0.00005 0.00006 -0.00001 0.00002 -0.00005 -0.00002 0.00012 0.00005 -0.00001 -0.00009 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00065 0.00005 0.00023 -0.00008 0.00008 -0.00025 0.00001 -0.00005 -0.00031 -0.00001 -0.00003 0.00002 -0.00005 -0.00010 0.00010 -0.00011 -0.00007 -0.00005 -0.00010 0.00004 0.00001 -0.00008 0.00007 0.00006 0.00000 -0.00001 0.00002 -0.00002 -0.00017 -0.00008 -0.00010 -0.00027 -0.00001 0.00029 0.00015 -0.00011 -0.00025 -0.00014 0.00019 0.00043 -0.00014 0.00033 -0.00015 -0.00049 0.00010 -0.00003 0.00024 0.00013 -0.00035 0.00008 -0.00022 0.00014 0.00023 -0.00025 0.00010 0.00015 0.00029 0.00000 -0.00029 -0.00001 -0.00017 0.00010 0.00000 0.00010 -0.00002 -0.00008 0.00003 0.00043 0.00023 0.00007 -0.00071 0.00003 -0.00002 -0.00002 -0.00001 0.00008 -0.00006 -0.00151 -0.00139 -0.00137 0.00039 0.00037 0.00002 0.00021 0.00019 -0.00017 0.00061 0.00058 0.00023 0.00201 0.00178 0.00182 0.00218 0.00195 0.00199 0.00171 0.00148 0.00152 0.00241 0.00199 0.00211 0.00230 0.00188 0.00200 0.00261 0.00219 0.00230 0.00027 0.00012 0.00053 0.00038 0.00035 0.00020 -0.00071 -0.00037 -0.00060 -0.00027 -0.00028 0.00006 0.00072 0.00061 0.00054 0.00087 0.00076 0.00069 0.00021 0.00006 0.00005 -0.00009 0.00104 0.00129 0.00070 0.00071 0.00096 0.00037 -0.00055 -0.00020 -0.00021 0.00015 -0.00065 0.00022 0.00019 0.00043 0.00031 -0.00017 -0.00003 0.00007 -0.00006 0.00000 -0.00002 0.00013 -0.00008 -0.00005 -0.00005 -0.00006 0.00011 -0.00016 0.00008 0.00008 0.00006 0.00008 -0.00003 -0.00001 0.00007 0.00003 0.00001 0.00005 0.00027 0.00034 0.00014 0.00045 -0.00052 -0.00019 -0.00017 -0.00038 -0.00012 0.00013 -0.00015 0.00023 0.00036 -0.00038 0.00027 -0.00021 -0.00010 -0.00005 0.00054 -0.00014 -0.00006 -0.00025 0.00014 -0.00005 0.00036 -0.00026 0.00001 0.00024 -0.00017 -0.00004 0.00021 0.00006 -0.00071 0.00023 0.00049 -0.00006 0.00002 -0.00008 -0.00021 0.00031 0.00015 0.00001 -0.00018 0.00012 -0.00012 -0.00001 -0.00007 -0.00006 0.00016 0.00338 0.00372 0.00360 -0.00106 -0.00162 -0.00120 -0.00101 -0.00156 -0.00115 -0.00173 -0.00228 -0.00186 -0.00136 -0.00119 -0.00185 -0.00154 -0.00136 -0.00203 -0.00083 -0.00065 -0.00132 -0.00065 -0.00060 -0.00035 -0.00007 -0.00002 0.00024 -0.00098 -0.00094 -0.00068 -0.00152 -0.00111 -0.00097 -0.00056 -0.00144 -0.00103 -0.00041 -0.00099 -0.00039 -0.00097 0.00018 -0.00040 -0.00044 -0.00024 -0.00055 -0.00085 -0.00066 -0.00097 0.00059 -0.00039 0.00102 0.00004 -0.00089 -0.00090 -0.00106 -0.00031 -0.00032 -0.00048 -0.00014 0.00066 -0.00076 0.00004 0.00000 0.00027 0.00041 0.00035 0.00039 -0.00042 -0.00002 0.00003 -0.00037 -0.00001 -0.00005 0.00015 -0.00014 -0.00015 0.00005 -0.00018 0.00003 -0.00021 -0.00002 0.00012 0.00007 0.00000 0.00004 0.00005 0.00007 0.00002 0.00002 0.00003 0.00010 0.00026 0.00004 0.00018 -0.00053 0.00010 -0.00001 -0.00049 -0.00037 -0.00001 0.00004 0.00066 0.00022 -0.00004 0.00013 -0.00070 0.00000 -0.00009 0.00078 -0.00001 -0.00041 -0.00017 -0.00008 0.00009 0.00060 -0.00050 0.00011 0.00039 0.00012 -0.00004 -0.00008 0.00004 -0.00088 0.00033 0.00049 0.00004 0.00000 -0.00016 -0.00019 0.00074 0.00038 0.00007 -0.00089 0.00016 -0.00013 -0.00003 -0.00008 0.00001 0.00009 0.00187 0.00233 0.00223 -0.00067 -0.00125 -0.00119 -0.00080 -0.00137 -0.00131 -0.00112 -0.00170 -0.00163 0.00065 0.00059 -0.00003 0.00064 0.00058 -0.00004 0.00088 0.00082 0.00020 0.00176 0.00139 0.00176 0.00224 0.00186 0.00224 0.00162 0.00125 0.00162 -0.00124 -0.00099 -0.00044 -0.00018 -0.00108 -0.00083 -0.00112 -0.00137 -0.00099 -0.00124 -0.00010 -0.00035 0.00028 0.00037 -0.00002 0.00002 0.00011 -0.00028 0.00080 -0.00033 0.00108 -0.00005 0.00016 0.00040 -0.00036 0.00041 0.00065 -0.00011 -0.00070 0.00045 -0.00096 0.00019 2.81243 1.87697 2.95959 2.97959 2.90089 2.88229 2.09172 2.10024 2.88723 2.09186 2.09066 2.08825 2.08296 2.08598 2.86928 2.57251 2.87257 2.57423 2.09532 2.08868 2.08575 2.08598 2.09421 2.09066 2.07296 2.07204 2.07210 2.07234 1.87800 1.92413 1.91547 1.82640 1.91635 1.96114 1.91846 2.03534 1.87400 1.87338 1.89931 1.91100 1.86335 2.00012 1.87358 1.88497 1.90019 1.92584 1.87462 1.93016 1.93565 1.91376 1.88955 1.89785 1.89605 2.05227 2.10784 2.12283 2.02149 2.13350 2.12814 1.93297 1.92713 1.94649 1.86291 1.88640 1.90551 1.95683 1.92183 1.93389 1.88432 1.90614 1.85751 2.12537 2.12244 2.03538 2.12595 2.12189 2.03505 0.95861 -1.15435 3.07105 1.10739 -3.04060 -1.04271 -3.06337 -0.92817 1.06972 -0.92251 1.21269 -3.07260 0.74392 -1.36873 2.89799 -1.37371 2.79683 0.78036 2.74356 0.63092 -1.38556 3.04041 -1.14625 0.94769 -1.15500 0.94152 3.03546 0.98467 3.08120 -1.10805 -1.22458 1.94035 2.93667 -0.18159 0.90595 -2.21230 -1.62384 1.52898 0.47410 -2.65626 2.52734 -0.60303 -0.98233 1.07734 -3.08396 2.13572 -2.08780 0.03409 -0.01875 3.12198 -3.13605 0.00467 3.02483 -1.16007 0.89020 -0.12795 1.97034 -2.26258 0.03636 -3.13242 -3.09333 0.02108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000047 0.006420 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052431e-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 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 2 19 3 4 5 6 12 13 7 14 15 16 17 18 8 10 9 11 20 21 22 23 24 25 26 27 28 29 1.4883 0.9931 1.5659 1.5765 1.5349 1.5255 1.1069 1.1114 1.5281 1.107 1.1064 1.105 1.1023 1.1039 1.5183 1.3614 1.5201 1.3623 1.1088 1.1052 1.1037 1.1039 1.1082 1.1063 1.0969 1.0965 1.0965 1.0966 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 16 16 17 3 3 8 4 4 9 6 6 6 20 20 21 7 7 7 23 23 24 6 6 26 7 7 28 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 19 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27 28 29 29 107.5956 110.2295 109.7462 104.6347 109.829 112.3592 109.9205 116.6443 107.3938 107.3378 108.8203 109.4548 106.7499 114.6007 107.341 108.041 108.873 110.3474 107.3632 110.5906 110.928 109.66 108.2677 108.7339 108.6013 117.6156 120.7642 121.6066 115.816 122.2429 121.9377 110.7486 110.4667 111.5069 106.709 108.0805 109.1778 112.1275 110.1234 110.7613 107.942 109.2095 106.4787 121.7655 121.6143 116.6203 121.8125 121.5745 116.5944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 19 19 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 12 12 13 13 2 2 14 14 15 15 3 3 3 10 10 10 3 3 8 8 4 4 4 11 11 11 4 4 9 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 8 10 8 10 8 10 9 11 9 11 9 11 20 21 22 20 21 22 26 27 26 27 23 24 25 23 24 25 28 29 28 54.8168 -66.273 175.8305 63.4871 -174.1422 -59.6747 -175.4725 -53.1017 61.3657 -52.7916 69.5792 -175.9534 42.5861 -78.4561 166.0441 -78.7448 160.213 44.7132 157.1439 36.1017 -79.3981 174.1017 -65.7546 54.1976 -66.305 53.8387 173.7909 56.3242 176.4679 -63.5798 -70.0917 111.2307 168.284 -10.3935 51.9695 -126.708 -92.975 87.6824 27.2207 -152.1219 144.8113 -34.5313 -56.2995 61.706 -176.6969 122.3662 -119.6283 1.9688 -1.1202 178.8949 -179.7444 0.2708 173.3011 -66.4898 51.0254 -7.3541 112.855 -129.6298 2.123 -179.5003 -177.1796 -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 = -0.0001|-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 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 0 136.1064 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429936 0.000000 2.424278 1.549493 0.000000 2.422401 1.554065 2.564699 0.000000 2.392415 1.536746 2.557683 2.509225 0.000000 2.994616 2.604888 1.516454 3.956834 3.124305 0.000000 3.038955 2.609816 3.092710 1.515996 3.912488 4.515747 0.000000 3.251427 3.475038 2.582142 4.794479 4.216581 1.501626 5.046657 0.000000 3.375493 3.534325 4.240829 2.582485 4.802168 5.494048 1.501482 5.713920 0.000000 4.018283 3.438881 2.493473 4.789932 3.396335 1.342673 5.571343 2.477070 6.658140 0.000000 4.022884 3.395210 3.283723 2.492672 4.708477 4.696482 1.342696 5.250555 2.476609 5.708298 0.000000 3.365773 2.170845 1.098729 2.774804 2.820592 2.144735 3.369755 3.432408 4.734933 2.640764 3.287069 0.000000 2.699870 2.186355 1.096214 2.794052 3.505524 2.098150 2.737449 2.614913 3.790057 3.271150 2.689352 1.751899 0.000000 2.658418 2.179063 3.508894 1.098744 2.715026 4.769826 2.125684 5.532871 2.625338 5.553463 3.313265 3.782948 3.791368 0.000000 3.361691 2.173329 2.846452 1.099081 2.701613 4.269100 2.137203 5.343132 3.405365 4.876816 2.652726 2.613508 3.206113 1.750001 0.000000 3.358211 2.190798 2.799599 2.819937 1.094713 3.430664 4.243596 4.754226 5.348560 3.417158 4.822733 2.620827 3.807034 3.149955 2.562393 0.000000 2.619798 2.189417 2.867610 3.477191 1.095069 2.866023 4.767138 3.837980 5.571332 2.923056 5.530507 3.272370 3.858427 3.688581 3.750669 1.782432 0.000000 2.680011 2.179355 3.510471 2.698486 1.096446 4.143013 4.147276 5.090196 4.797464 4.448759 5.143471 3.801400 4.341693 2.440871 2.962772 1.776138 1.745917 0.000000 0.971817 1.963994 2.504502 2.662530 3.239759 3.118768 2.759524 3.072769 2.940663 4.334625 3.622749 3.510697 2.362603 3.046796 3.658936 4.103713 3.489431 3.594575 0.000000 3.730146 3.913729 2.830226 4.992941 4.918224 2.144162 4.927078 1.094856 5.564964 3.199647 4.910335 3.600752 2.435932 5.824627 5.535956 5.394437 4.719154 5.795789 3.284800 0.000000 2.646203 3.304554 2.894224 4.621640 4.073275 2.148769 4.878985 1.093634 5.297638 3.186034 5.327784 3.916310 2.917635 5.187411 5.350774 4.826813 3.677046 4.766942 2.455674 1.776719 0.000000 4.174677 4.417201 3.521707 5.812061 4.923910 2.165802 6.135148 1.095273 6.794887 2.608967 6.312521 4.246777 3.649621 6.521879 6.310931 5.413573 4.349528 5.803417 4.078855 1.765723 1.764701 0.000000 4.267710 4.446857 4.900668 3.523224 5.801480 6.122627 2.166541 6.205255 1.095191 7.341771 2.609510 5.359080 4.246371 3.679715 4.231228 6.304241 6.546620 5.867480 3.663362 5.873306 5.841528 7.280185 0.000000 3.908142 4.015254 4.968634 2.848681 5.040543 6.264109 2.142074 6.595344 1.094893 7.343066 3.181716 5.377696 4.681916 2.491691 3.555804 5.553237 5.888013 4.811312 3.686841 6.547284 6.127282 7.665274 1.767115 0.000000 2.782684 3.374222 4.152457 2.872203 4.639186 5.187650 2.148746 5.196183 1.093575 6.402440 3.202988 4.866707 3.733673 2.847174 3.884839 5.373348 5.238361 4.618384 2.261748 5.122679 4.613035 6.235450 1.765547 1.775151 0.000000 4.405493 3.520439 2.718351 4.694847 3.187555 2.119375 5.633847 3.476057 6.852495 1.085067 5.737272 2.467521 3.639935 5.440601 4.549672 2.871507 2.873846 4.234933 4.836803 4.120657 4.120913 3.692786 7.586132 7.435299 6.734400 0.000000 4.773491 4.399702 3.493677 5.816193 4.272848 2.121628 6.569023 2.707595 7.580259 1.084878 6.705704 3.703710 4.161366 6.537277 5.949167 4.345522 3.600912 5.263955 5.066739 3.481378 3.442507 2.374592 8.241324 8.292027 7.234162 1.852785 0.000000 4.370787 3.443126 3.026861 2.719973 4.583287 4.419397 2.120847 5.195383 3.476400 5.248984 1.084878 2.689719 2.593223 3.685990 2.502661 4.472951 5.392658 5.164034 4.106165 4.886011 5.469998 6.193234 3.693480 4.104977 4.136739 5.142713 6.265833 0.000000 4.797711 4.366152 4.163082 3.492612 5.744589 5.468616 2.121074 5.818094 2.705985 6.545326 1.084858 4.219506 3.380010 4.204118 3.708550 5.900209 6.527923 6.157789 4.234912 5.305537 5.885944 6.866555 2.373318 3.452324 3.470355 6.654804 7.492447 1.851582 0.000000 1.6723539 0.6559732 0.6093710 -9.88882 -9.88784 -9.88122 -9.87905 -9.87339 -9.87213 -0.94418 -0.74829 -0.73245 -0.69345 -0.62619 -0.62359 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85948 0.94049 0.91540 1.32253 1.11027 1.03744 0.50903 0.31258 0.30267 1.17450 0.81398 0.75025 0.44318 0.88581 0.90157 0.71314 0.01281 0.03062 -0.07306 1.17423 0.81406 0.72216 0.70297 0.88213 0.89917 0.91544 0.11635 0.18415 0.28099 1.17425 0.81406 0.72348 0.69119 0.87180 0.89017 0.92838 0.09653 0.15498 0.24223 1.17420 0.81424 0.72664 0.69390 0.93109 0.87510 0.92610 0.22955 0.16246 0.22789 1.17447 0.81401 0.76192 0.32118 0.90827 0.79558 0.84910 -0.18058 0.08265 -0.10902 1.17446 0.81401 0.75912 0.34070 0.80831 0.88154 0.86827 0.02587 -0.08576 -0.08120 1.17418 0.81426 0.72623 0.72644 0.93404 0.90936 0.90292 0.26808 0.20541 0.18601 1.17418 0.81426 0.72689 0.72084 0.90839 0.93631 0.90012 0.19703 0.25840 0.18065 1.17439 0.81418 0.74943 0.60042 0.93260 0.82478 0.88537 0.20053 0.27551 0.29174 1.17439 0.81416 0.74965 0.60380 0.84498 0.90355 0.89367 0.30004 0.20158 0.24865 0.51563 0.25999 0.51702 0.24863 0.51457 0.26734 0.51487 0.26320 0.51411 0.27763 0.51101 0.23035 0.51343 0.25741 0.49996 0.16741 0.51375 0.26631 0.51148 0.24668 0.51439 0.25502 0.51427 0.25792 0.51227 0.25294 0.51433 0.26729 0.51981 0.25868 0.51896 0.25345 0.51990 0.25249 0.51884 0.25349 -0.9600 -0.9504 0.5211 1.4480 -69.3631 -69.2619 -70.6487 0.0531 1.6502 4.8607 0.3948 0.4960 -0.8908 0.0531 1.6502 4.8607 2.3171 2.3616 5.9724 -6.5815 -0.8704 -12.9035 0.2885 -4.1229 1.3570 4.0466 -1880.3148 -600.1944 -414.2954 -4.7579 4.2727 2.8413 -17.0935 -2.0800 1.6938 -413.4579 -409.4356 -179.1695 8.9323 -7.3337 5.4609 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 0 136.1064 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488270 0.000000 2.505751 1.565929 0.000000 2.507167 1.576547 2.571479 0.000000 2.392714 1.534877 2.576164 2.547603 0.000000 3.122897 2.630907 1.525467 3.980625 3.092614 0.000000 2.898366 2.612697 3.290906 1.528054 3.897594 4.709483 0.000000 3.100440 3.328714 2.603772 4.761027 3.878252 1.518331 5.199816 0.000000 3.221440 3.497486 4.496347 2.582374 4.576396 5.763731 1.520083 5.973385 0.000000 4.334922 3.614354 2.510986 4.873359 3.647607 1.361407 5.793188 2.515032 6.938933 0.000000 3.786737 3.424009 3.505174 2.532223 4.843631 4.904722 1.362337 5.414580 2.521425 5.947776 0.000000 3.437383 2.171098 1.106897 2.710510 2.870238 2.154463 3.600665 3.515296 4.971386 2.589587 3.686168 0.000000 2.719572 2.173610 1.111387 2.780506 3.507157 2.166003 2.946717 2.815677 4.179537 3.263533 2.811288 1.780301 0.000000 2.879411 2.179730 3.486837 1.106971 2.576257 4.761683 2.157464 5.486708 2.629311 5.586086 3.374330 3.607663 3.829349 0.000000 3.434374 2.188580 2.660536 1.106354 2.931628 4.112714 2.175921 5.166129 3.449312 4.769206 2.720605 2.333131 2.932755 1.783361 0.000000 3.375570 2.183976 2.882624 2.760686 1.104978 3.480975 4.262595 4.568016 5.117804 3.710086 5.104946 2.738224 3.879881 2.759366 2.729383 0.000000 2.688374 2.186246 2.787455 3.519021 1.102327 2.710495 4.754380 3.335059 5.412268 3.113931 5.602522 3.210267 3.780987 3.647076 3.886226 1.788775 0.000000 2.571331 2.171323 3.525803 2.806572 1.103935 4.086273 4.059352 4.647243 4.388470 4.705047 5.211473 3.875328 4.324299 2.407400 3.390997 1.795327 1.791684 0.000000 0.993109 2.023565 2.623141 2.712036 3.262213 3.333440 2.582980 3.148854 2.905077 4.655679 3.230888 3.601280 2.409782 3.288025 3.617730 4.147514 3.570753 3.509488 0.000000 3.344361 3.705010 2.863938 4.926697 4.591436 2.174309 5.044137 1.108804 5.801966 3.255058 5.039164 3.800008 2.624893 5.762606 5.349780 5.286084 4.235722 5.326770 3.047865 0.000000 2.444172 3.064790 2.897307 4.541276 3.494979 2.168033 4.987538 1.105218 5.517944 3.234029 5.444284 3.917491 3.181623 5.097496 5.146471 4.381577 2.942156 4.047229 2.650620 1.776408 0.000000 4.105929 4.321675 3.545427 5.799113 4.636824 2.179952 6.299169 1.103694 7.062560 2.640051 6.487165 4.320402 3.818737 6.489034 6.148176 5.263443 3.898330 5.406409 4.210896 1.790864 1.800297 0.000000 3.949367 4.375879 5.169013 3.535324 5.574315 6.394108 2.189340 6.458785 1.103854 7.628301 2.663552 5.684900 4.644557 3.710586 4.312501 6.144292 6.345411 5.433841 3.402334 6.110050 6.046426 7.540561 0.000000 3.976131 4.064765 5.203266 2.901954 4.894564 6.527990 2.167453 6.866064 1.108191 7.612928 3.198249 5.529126 5.021636 2.574260 3.638454 5.299047 5.837239 4.544298 3.854854 6.790755 6.377652 7.947543 1.788926 0.000000 2.593913 3.260057 4.435631 2.795835 4.185211 5.504882 2.174118 5.528163 1.106304 6.719195 3.296145 5.085106 4.251602 2.710961 3.842786 4.915048 4.899790 3.863804 2.413946 5.449872 4.902487 6.574833 1.801668 1.774127 0.000000 4.833439 3.811073 2.745420 4.826260 3.717447 2.151513 5.875559 3.525892 7.131287 1.096924 6.002954 2.361811 3.571864 5.506258 4.488880 3.451479 3.381521 4.804180 5.196662 4.190440 4.174194 3.735978 7.878662 7.692755 7.031995 0.000000 5.083908 4.558327 3.523732 5.905666 4.464670 2.149568 6.798088 2.755444 7.877645 1.096466 6.948327 3.682384 4.190949 6.579577 5.853031 4.581439 3.731159 5.456676 5.409350 3.545251 3.512608 2.414204 8.540287 8.584974 7.575452 1.866364 0.000000 4.191182 3.520261 3.183874 2.779374 4.885514 4.564493 2.152476 5.285906 3.530635 5.440609 1.096497 3.108686 2.489861 3.761263 2.573052 4.976089 5.586476 5.448126 3.719083 4.933129 5.519972 6.298082 3.758854 4.133110 4.231112 5.377530 6.456325 0.000000 4.498805 4.388557 4.445461 3.539818 5.840527 5.747656 2.150127 6.070671 2.763737 6.846074 1.096622 4.700826 3.611396 4.274793 3.794062 6.169541 6.566284 6.141368 3.786559 5.535317 6.087981 7.128550 2.443956 3.459382 3.609118 6.969302 7.801057 1.865873 0.000000 1.7884048 0.6122989 0.5869384 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= 145 145 146 146 146 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5253 NPrTT= 25936 LenC2= 5048 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.057740290189 -466.168733391039 -0.110993100850 -466.383440880235 -0.214707489196 -466.389842174792 -0.006401294556 -466.393344859047 -0.003502684256 -466.393491475467 -0.000146616419 -466.393506725855 -0.000015250388 -466.393550858691 -0.000044132836 -466.393551080736 -0.000000222044 -466.393551110700 -0.000000029965 -466.393551170314 -0.000000059614 -466.393551181852 -0.000000011538 -466.393551181974 -0.000000000122 -466.393551181991 -0.000000000016 -466.393551181984 0.000000000006 -466.393551182 15 4.644827378733e+02 -2.383857123034e+03 8.033376909047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77698664e-01 -3.73935227e-01 2.05034364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 1 1 0.008097396 0.014959482 -0.029075865 0.000144136 0.004506927 0.020981458 0.006078120 -0.003890370 0.004919154 -0.007135169 -0.000341761 0.008989466 0.000166199 0.001371384 -0.007630515 -0.005173309 0.001022903 -0.002059822 0.000412484 0.006555345 -0.002744492 0.002475617 -0.000124190 -0.001813712 -0.001352606 -0.003519752 -0.000858978 0.008651844 0.004508487 0.006479506 -0.000470926 -0.010002846 0.008312162 -0.000480648 0.002198187 0.004948361 -0.010135617 -0.003687315 -0.001625540 0.002768388 0.005874191 -0.005139185 0.002299090 0.000035496 0.005686451 0.000447269 -0.000607554 0.005663602 0.005582735 -0.003793075 -0.000386730 -0.006026521 0.003062443 -0.001361843 -0.005878163 -0.014859937 -0.006107246 -0.004528941 -0.007691426 -0.000992478 -0.004976926 0.002396790 -0.006821459 0.005673137 -0.000199303 -0.000315708 -0.002846360 -0.005210875 0.000527234 -0.003689857 0.006915773 -0.003022139 0.002366327 0.004374485 -0.008961130 0.000522093 0.004413741 0.006655770 0.007742469 -0.000428931 -0.001184086 0.003338553 -0.000892479 0.007029332 -0.004070813 -0.006945818 -0.000091567 0.029075865 0.006435750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.403543980205 -466.403688844779 -0.000144864573 -466.403686465503 0.000002379275 -466.403689745738 -0.000003280235 -466.403880460720 -0.000190714982 -466.403880657689 -0.000000196969 -466.403880642323 0.000000015366 -466.403880800760 -0.000000158437 -466.403880804553 -0.000000003793 -466.403880804685 -0.000000000132 -466.403880804706 -0.000000000021 -466.403880804705 0.000000000001 -466.403880805 12 4.638672906057e+02 -2.369816890465e+03 7.967241477345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O 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 -18.753412 -9.962203 -9.918332 -9.908577 -9.898224 -9.896563 -9.889487 -9.888855 -9.878568 -9.878550 -9.877520 -0.922368 -0.743864 -0.727278 -0.690298 -0.623107 -0.617747 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85941 0.94430 0.93515 1.30741 1.07534 1.04900 0.50483 0.29564 0.36015 1.17459 0.81395 0.74876 0.47034 0.87341 0.88091 0.70752 0.01705 0.03566 -0.03384 1.17428 0.81409 0.72232 0.69629 0.87540 0.89756 0.89925 0.12464 0.21189 0.22270 1.17429 0.81408 0.72195 0.71200 0.86308 0.89481 0.91294 0.08875 0.16485 0.21803 1.17422 0.81425 0.72600 0.70039 0.92903 0.86849 0.92336 0.23468 0.15220 0.21999 1.17451 0.81404 0.76172 0.34610 0.89918 0.76631 0.86708 -0.16536 0.11349 -0.15631 1.17452 0.81405 0.76028 0.36351 0.81022 0.88245 0.83854 0.00310 -0.06524 -0.06606 1.17421 0.81430 0.72337 0.73965 0.92863 0.90866 0.89087 0.25204 0.21672 0.18556 1.17422 0.81429 0.72399 0.73585 0.90251 0.92787 0.89472 0.19678 0.26240 0.18837 1.17442 0.81422 0.74805 0.62046 0.92546 0.80186 0.89396 0.20369 0.29419 0.27162 1.17442 0.81422 0.74775 0.61832 0.84866 0.90218 0.87002 0.30528 0.17248 0.26975 0.51291 0.27816 0.51018 0.26187 0.51232 0.27963 0.51215 0.27087 0.51001 0.28439 0.50898 0.24342 0.50957 0.26050 0.48816 0.17457 0.50844 0.28117 0.50386 0.22959 0.51129 0.26887 0.51086 0.26702 0.50705 0.26327 0.50577 0.24899 0.51442 0.26767 0.51367 0.26660 0.51409 0.26365 0.51314 0.26300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.463598 0.311652 -0.638426 -0.564752 -0.742617 0.579240 0.484624 -0.834005 -0.821008 -0.747925 -0.723081 0.208930 0.227956 0.208047 0.216985 0.205604 0.247593 0.229929 0.337273 0.210384 0.266546 0.219839 0.222118 0.229677 0.245248 0.217908 0.219731 0.222264 0.223864 0.00000 -3.80185836e-01 -1.84467293e-01 2.99592858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9663 -0.4689 0.7615 1.3166 -69.7327 -68.5068 -71.7275 0.4821 1.2525 3.5266 0.2563 1.4822 -1.7385 0.4821 1.2525 3.5266 1.9792 8.2356 7.1423 -9.1491 2.2928 -14.4007 1.9132 0.8020 -2.9343 2.6747 -2032.9479 -542.5292 -438.3492 -1.6008 -11.2687 6.0832 8.7460 -18.5751 22.5750 -435.8658 -436.3591 -162.8265 19.6186 -14.2257 8.9403 0 -466.4038808 6.912E-9 7.639E-5 0.1905824,1.1019632,-1.2925457,0.358393,0.9311738,2.6219125 C01 [X(C10H18O1)] -0.3801858 -0.1844673 0.2995929 @ 0.000114353 0.000092799 0.000043985 0.000062537 0.000014340 -0.000202341 0.000153836 -0.000249774 0.000087344 -0.000232563 -0.000009573 0.000090032 0.000049018 0.000224012 -0.000130246 0.000044789 0.000161716 0.000082178 0.000051392 -0.000003773 0.000122093 -0.000059404 -0.000152186 -0.000017385 0.000033914 -0.000122597 0.000009245 -0.000119821 0.000015758 -0.000060724 -0.000032825 0.000110548 -0.000031977 -0.000006766 0.000027049 -0.000025521 -0.000051189 0.000009004 0.000013699 -0.000012204 -0.000021848 -0.000045091 0.000063179 -0.000071327 -0.000032828 0.000023612 0.000010686 0.000040685 -0.000040106 -0.000039615 0.000053432 -0.000019011 -0.000048573 0.000058026 -0.000092044 -0.000110627 -0.000020760 0.000024332 0.000014426 0.000018466 -0.000024438 0.000077577 0.000023679 0.000017044 -0.000009086 -0.000025120 0.000027283 -0.000016475 0.000012602 0.000045109 0.000061255 -0.000026042 -0.000073667 0.000069632 -0.000033652 0.000011184 -0.000017496 0.000034614 -0.000000392 -0.000010914 -0.000004159 0.000040344 0.000000699 -0.000020936 0.000002502 -0.000005639 -0.000013297 136.1064 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000144898 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17381.inp" -scrdir="/scratch/" chk=000144898-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 000144898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000114 0.092986 0.032167 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.146589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.8215742293 146 336 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488270 0.000000 2.505751 1.565928 0.000000 2.507166 1.576547 2.571479 0.000000 2.392714 1.534877 2.576164 2.547602 0.000000 3.122897 2.630906 1.525467 3.980625 3.092614 0.000000 2.898365 2.612697 3.290905 1.528054 3.897594 4.709482 0.000000 3.100441 3.328714 2.603773 4.761028 3.878252 1.518331 5.199816 0.000000 3.221440 3.497486 4.496347 2.582375 4.576397 5.763731 1.520084 5.973386 0.000000 4.334923 3.614354 2.510986 4.873360 3.647607 1.361407 5.793188 2.515032 6.938934 0.000000 3.786737 3.424008 3.505174 2.532222 4.843630 4.904722 1.362337 5.414581 2.521425 5.947777 0.000000 3.437383 2.171097 1.106896 2.710509 2.870237 2.154463 3.600665 3.515296 4.971386 2.589587 3.686168 0.000000 2.719572 2.173610 1.111388 2.780506 3.507157 2.166004 2.946716 2.815677 4.179537 3.263533 2.811288 1.780301 0.000000 2.879411 2.179730 3.486837 1.106972 2.576258 4.761683 2.157464 5.486709 2.629311 5.586088 3.374329 3.607663 3.829349 0.000000 3.434373 2.188580 2.660536 1.106354 2.931628 4.112715 2.175922 5.166129 3.449313 4.769206 2.720605 2.333131 2.932755 1.783362 0.000000 3.375570 2.183976 2.882623 2.760686 1.104978 3.480974 4.262594 4.568016 5.117805 3.710086 5.104946 2.738223 3.879881 2.759367 2.729383 0.000000 2.688373 2.186246 2.787455 3.519021 1.102327 2.710495 4.754379 3.335059 5.412268 3.113932 5.602522 3.210266 3.780988 3.647076 3.886226 1.788775 0.000000 2.571331 2.171323 3.525803 2.806573 1.103935 4.086273 4.059352 4.647243 4.388470 4.705047 5.211473 3.875328 4.324299 2.407400 3.390997 1.795327 1.791683 0.000000 0.993110 2.023565 2.623142 2.712036 3.262213 3.333440 2.582980 3.148855 2.905077 4.655680 3.230888 3.601280 2.409782 3.288025 3.617731 4.147514 3.570753 3.509488 0.000000 3.344362 3.705010 2.863939 4.926698 4.591437 2.174309 5.044136 1.108805 5.801967 3.255058 5.039165 3.800008 2.624893 5.762607 5.349781 5.286085 4.235723 5.326770 3.047866 0.000000 2.444173 3.064790 2.897308 4.541276 3.494980 2.168033 4.987538 1.105218 5.517944 3.234029 5.444284 3.917491 3.181623 5.097496 5.146471 4.381577 2.942156 4.047229 2.650620 1.776408 0.000000 4.105929 4.321674 3.545428 5.799113 4.636824 2.179952 6.299169 1.103693 7.062560 2.640051 6.487165 4.320402 3.818737 6.489034 6.148176 5.263442 3.898330 5.406408 4.210896 1.790863 1.800297 0.000000 3.949367 4.375880 5.169014 3.535324 5.574316 6.394109 2.189340 6.458785 1.103853 7.628302 2.663552 5.684901 4.644557 3.710586 4.312501 6.144292 6.345411 5.433841 3.402335 6.110050 6.046426 7.540561 0.000000 3.976130 4.064765 5.203266 2.901954 4.894564 6.527990 2.167453 6.866065 1.108191 7.612928 3.198248 5.529126 5.021635 2.574259 3.638453 5.299047 5.837238 4.544299 3.854854 6.790756 6.377652 7.947543 1.788926 0.000000 2.593913 3.260057 4.435631 2.795835 4.185211 5.504881 2.174117 5.528163 1.106304 6.719195 3.296145 5.085106 4.251602 2.710961 3.842786 4.915048 4.899789 3.863805 2.413946 5.449873 4.902487 6.574833 1.801668 1.774127 0.000000 4.833439 3.811073 2.745419 4.826260 3.717447 2.151513 5.875558 3.525892 7.131287 1.096924 6.002954 2.361811 3.571865 5.506259 4.488880 3.451480 3.381522 4.804180 5.196662 4.190440 4.174194 3.735979 7.878662 7.692755 7.031995 0.000000 5.083909 4.558327 3.523732 5.905666 4.464671 2.149569 6.798088 2.755444 7.877646 1.096466 6.948327 3.682384 4.190949 6.579578 5.853031 4.581439 3.731160 5.456676 5.409350 3.545251 3.512608 2.414205 8.540288 8.584974 7.575453 1.866365 0.000000 4.191182 3.520261 3.183874 2.779374 4.885514 4.564493 2.152476 5.285906 3.530636 5.440609 1.096497 3.108686 2.489861 3.761264 2.573053 4.976089 5.586476 5.448126 3.719083 4.933130 5.519972 6.298082 3.758854 4.133110 4.231112 5.377530 6.456326 0.000000 4.498805 4.388557 4.445461 3.539818 5.840527 5.747656 2.150127 6.070672 2.763737 6.846074 1.096622 4.700826 3.611396 4.274793 3.794063 6.169542 6.566284 6.141368 3.786559 5.535318 6.087981 7.128550 2.443956 3.459381 3.609118 6.969302 7.801058 1.865874 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:10,8,11,9,5,3,4,6,7,2,1/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:29OCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s6;s7;s3;s3;s4;s4;s5;s5;s5;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7884050 0.6122989 0.5869384 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= 5253 NPrTT= 25936 LenC2= 5048 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.087318006588 -466.187789832418 -0.100471825830 -466.390195567783 -0.202405735366 -466.398368588327 -0.008173020544 -466.403367526549 -0.004998938222 -466.403475925391 -0.000108398842 -466.403495459095 -0.000019533704 -466.403802636085 -0.000307176990 -466.403802828847 -0.000000192761 -466.403802885986 -0.000000057139 -466.403802929382 -0.000000043396 -466.403802941427 -0.000000012045 -466.403802941586 -0.000000000160 -466.403802941627 -0.000000000040 -466.403802941630 -0.000000000004 -466.403802942 15 4.638675673495e+02 -2.369817191592e+03 7.967242470712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.34D+02 6.15D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.15D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 7.01D-02 2.82D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 9.52D-06 3.59D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.85D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 6.89D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.041 -5.255 105.136 10.117 0.969 100.064 190.404 -12.106 185.858 27.169 7.617 176.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.700S 2017-07-21T23:14:21.000+02:00 -18.75340 -9.96219 -9.91833 -9.90857 -9.89823 -9.89657 -9.88949 -9.88886 -9.87856 -9.87854 -9.87751 -0.92237 -0.74386 -0.72728 -0.69030 -0.62310 -0.61775 -0.61271 -0.60565 -0.51526 -0.48004 -0.46790 -0.42895 -0.41432 -0.41164 -0.39576 -0.39386 -0.38364 -0.36228 -0.35574 -0.34947 -0.33097 -0.32931 -0.32309 -0.31495 -0.31224 -0.30746 -0.29348 -0.28395 -0.27040 -0.23010 -0.21869 -0.19847 -0.02799 -0.01379 0.04688 0.09022 0.09623 0.10209 0.11331 0.11484 0.12251 0.12616 0.12950 0.13896 0.14620 0.15007 0.15517 0.16248 0.16665 0.17344 0.17833 0.18451 0.18665 0.19128 0.21185 0.21641 0.22046 0.22566 0.23435 0.23596 0.25896 0.27629 0.27773 0.28620 0.28955 0.30798 0.31756 0.32716 0.33600 0.34869 0.35822 0.36622 0.36953 0.38140 0.38871 0.40410 0.42428 0.43595 0.45382 0.46065 0.49035 0.49269 0.50551 0.51640 0.54220 0.56913 0.57599 0.58649 0.62222 0.65832 0.67610 0.68718 0.71985 0.74831 0.83891 0.84772 0.86671 0.88506 0.92791 0.94623 0.94921 0.95793 0.98708 1.02138 1.03460 1.05547 1.09103 1.10252 1.10956 1.13124 1.14721 1.15742 1.15924 1.19065 1.19694 1.20776 1.21800 1.22367 1.24907 1.25685 1.32193 1.41307 1.43318 1.74144 22.38386 22.44351 22.54729 22.61522 22.62688 22.65454 22.68004 22.68727 22.70989 22.71272 41.54878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.463659 0.312119 -0.638684 -0.565180 -0.742627 0.579337 0.484720 -0.833988 -0.820986 -0.747919 -0.723142 0.208947 0.227988 0.208107 0.217065 0.205610 0.247591 0.229931 0.337240 0.210377 0.266513 0.219822 0.222125 0.229678 0.245238 0.217918 0.219705 0.222265 0.223889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.126420 0.312119 -0.201749 -0.140008 -0.059495 0.579337 0.484720 -0.137276 -0.123945 -0.310297 -0.276987 0.00000 3.70125374e-01 -2.42347707e-01 -2.69901768e-01 1.30041132e+02 -5.25481924e+00 1.05136380e+02 1.01169819e+01 9.68667019e-01 1.00063569e+02 -13.9273 -11.7740 -7.3636 0.0003 0.0004 0.0007 30.3127 45.4072 85.9437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0757 45.1999 85.8802 92.4240 159.6622 171.0963 199.4718 204.3881 208.3488 265.4024 284.5573 335.0239 367.6758 385.2500 406.1928 418.5698 434.1524 441.7452 458.4047 515.3560 603.0469 669.2901 718.5003 766.7161 819.2788 836.4605 871.5461 894.0965 917.1214 930.8278 938.6731 940.4184 975.5395 983.4797 1010.4538 1018.9845 1044.6229 1050.3371 1079.7049 1104.4717 1138.5600 1182.8299 1243.2251 1262.0071 1290.9340 1298.6687 1313.1212 1359.2613 1388.2416 1390.2027 1393.2103 1425.3809 1428.2533 1451.2849 1454.3666 1457.3600 1461.0545 1466.0945 1474.9766 1484.8456 1485.8658 1660.5510 1662.3087 2953.5049 2965.3796 2966.3124 2988.5919 2993.1509 3030.3032 3044.9883 3047.0328 3051.0823 3084.3203 3085.6273 3086.7213 3087.3989 3089.5047 3102.5494 3186.6687 3189.1805 3526.0625 2.9507 3.3799 2.6153 3.1788 2.1306 2.7902 1.1791 1.0659 1.2401 3.4114 2.8972 3.0597 2.2748 2.0421 1.7448 1.9270 1.5669 2.1389 2.0674 2.8442 2.0761 1.3187 1.3083 2.4628 2.8420 3.2575 2.3298 1.8864 1.7864 1.5619 1.3247 1.4360 1.6362 1.5732 1.4488 1.4606 1.5188 1.5029 1.8425 1.5670 1.8110 1.2812 1.7356 1.3948 2.8465 1.9082 1.5927 1.6800 1.2219 1.2758 1.2582 1.1817 1.1884 1.0893 1.0564 1.0515 1.0670 1.0790 1.0511 1.0619 1.0636 4.7761 4.7611 1.0618 1.0386 1.0373 1.0557 1.0396 1.0969 1.0953 1.0937 1.1024 1.0643 1.0977 1.0982 1.0647 1.0991 1.0997 1.1139 1.1140 1.0653 0.0016 0.0041 0.0114 0.0160 0.0320 0.0481 0.0276 0.0262 0.0317 0.1416 0.1382 0.2023 0.1812 0.1786 0.1696 0.1989 0.1740 0.2459 0.2560 0.4451 0.4448 0.3480 0.3979 0.8530 1.1239 1.3428 1.0427 0.8885 0.8853 0.7974 0.6877 0.7483 0.9174 0.8966 0.8715 0.8935 0.9765 0.9768 1.2655 1.1263 1.3832 1.0561 1.5805 1.3088 2.7950 1.8961 1.6180 1.8288 1.3875 1.4527 1.4389 1.4146 1.4283 1.3518 1.3165 1.3158 1.3420 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