Gaussian 09 GINC-KIMIK2023 CBGUSER 000102820 EM64L-G09RevD.01 26-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 140.0951 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26844.inp" -scrdir="/scratch/" chk=000102820.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 000102820 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 16 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 15.9949146 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 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 5 7 8 12 6 9 10 13 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.431 1.3656 1.2243 1.5357 1.5193 1.5261 1.0976 1.5311 1.5301 1.527 1.0975 1.5234 1.0966 1.0971 1.0968 1.0971 1.0957 1.095 1.0956 1.0953 1.0953 1.0949 1.0951 1.0951 1.0954 1.0942 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 11 11 14 1 1 1 4 4 16 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 8 12 8 12 12 9 10 13 10 13 13 11 14 15 14 15 15 4 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.4975 111.4458 110.9608 108.7374 108.3549 109.0218 108.2496 111.3574 110.4273 108.5035 110.3357 107.3606 108.7529 112.5554 109.4105 110.2356 108.8613 108.6063 107.0072 109.9176 108.7947 109.2199 109.7346 110.3145 108.8289 125.8581 109.555 124.5749 111.524 110.8146 110.8046 108.0578 107.4886 108.0023 110.7199 111.2206 111.1994 107.9786 107.5409 108.0308 110.8219 110.7929 111.3166 107.726 108.0135 108.0309 111.6332 110.0239 110.9606 107.6784 108.4117 108.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 7 7 7 12 12 12 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 16 17 2 3 11 14 15 11 14 15 11 14 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 179.9997 59.8216 -58.8437 0.0021 -178.7791 59.6412 -179.1939 -61.7802 -179.5094 -58.3446 59.0691 -60.5585 60.6063 178.02 -120.5661 60.6337 117.0717 -61.7286 -0.5339 -179.3342 -59.7824 60.6426 -179.4805 62.875 -176.6999 -56.823 -179.0265 -58.6015 61.2754 60.861 -179.5323 -59.6364 -176.1948 -56.5881 63.3078 -57.0902 62.5165 -177.5876 179.9101 59.8514 -60.596 56.9133 -63.1453 176.4072 -61.4517 178.4896 58.0422 178.2311 58.7035 -61.534 -58.231 -177.7587 62.0039 59.278 -60.2496 179.5129 -64.2281 176.2839 56.8215 174.2939 54.8059 -64.6565 58.1168 -61.3711 179.1664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 4962 LenP2D= 16703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00322 0.00363 0.00382 0.00415 0.00449 0.00510 0.00883 0.02162 0.03501 0.03687 0.04067 0.04232 0.04660 0.04685 0.04834 0.04936 0.05191 0.05301 0.05476 0.05516 0.05541 0.05552 0.05583 0.05591 0.05614 0.05705 0.05838 0.08396 0.10945 0.12335 0.13599 0.15567 0.15967 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16054 0.16104 0.16217 0.16441 0.16697 0.17116 0.17572 0.21450 0.22019 0.23487 0.24478 0.25401 0.28570 0.29157 0.29553 0.29739 0.29915 0.30303 0.30456 0.33782 0.33859 0.33969 0.34002 0.34015 0.34079 0.34146 0.34167 0.34198 0.34202 0.34205 0.34216 0.34231 0.34253 0.34263 0.34269 0.34322 0.34821 0.36065 0.49979 0.89334 RFO step: Lambda=-8.39212756D-08. 1 2 3 0.00295095 0.00000429 0.00000000 0.00000265 0.00000027 0.00000027 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 A50 A51 A52 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 2.82487 2.64164 2.36992 2.93942 2.88272 2.93080 2.08894 2.90021 2.92017 2.92507 2.09517 2.91654 2.09326 2.09216 2.09008 2.09176 2.08717 2.08795 2.08786 2.08886 2.09282 2.08553 2.08782 2.09023 2.09208 2.08953 2.08829 2.09029 2.02981 1.91485 1.93945 1.90696 1.90649 1.88060 1.91454 1.94617 1.90489 1.87622 1.94559 1.89401 1.89496 1.98433 1.88110 1.89030 1.91581 1.91943 1.86896 1.87898 1.88845 1.89568 1.95681 1.95307 1.88902 2.14300 1.94774 2.19244 1.92512 1.91944 1.94801 1.89404 1.88924 1.88665 1.93327 1.93202 1.93645 1.88146 1.89109 1.88779 1.92807 1.95056 1.93726 1.88285 1.87802 1.88449 1.94210 1.93540 1.94179 1.87702 1.88115 1.88369 -3.09964 1.06521 -0.98164 0.00906 -3.12882 1.09907 -3.05638 -1.03994 -3.07400 -0.94627 1.07017 -0.95904 1.16869 -3.09806 -2.10210 1.04334 2.05119 -1.08656 -0.02766 3.11778 -1.06991 1.01853 3.11237 1.04511 3.13355 -1.05579 3.10277 -1.09198 1.00187 1.09469 -3.11341 -0.98708 -3.03139 -0.95630 1.17003 -0.97926 1.09583 -3.06103 -3.09558 1.10155 -0.99453 1.05375 -1.03230 -3.12838 -1.03227 -3.11833 1.06879 3.12180 1.02528 -1.07962 -1.00393 -3.10046 1.07784 1.08153 -1.01500 -3.11989 -1.08631 3.10838 1.01169 3.08851 1.00002 -1.09667 1.03658 -1.05190 3.13459 0.00006 -0.00006 0.00000 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00059 -0.00018 -0.00027 -0.00006 0.00020 -0.00003 0.00003 -0.00013 0.00006 0.00008 0.00002 0.00007 0.00001 0.00001 -0.00001 -0.00006 0.00005 0.00003 0.00006 0.00005 0.00000 0.00007 0.00000 0.00003 0.00000 0.00002 0.00005 0.00003 0.00003 0.00008 0.00005 -0.00011 -0.00007 0.00018 -0.00012 0.00000 0.00011 0.00001 -0.00001 -0.00013 0.00001 0.00004 -0.00007 0.00014 -0.00008 -0.00003 0.00001 -0.00016 -0.00018 -0.00014 -0.00001 0.00012 0.00035 0.00020 -0.00006 -0.00013 0.00016 0.00009 0.00003 -0.00011 -0.00011 -0.00007 0.00002 0.00010 0.00005 0.00001 -0.00019 0.00000 -0.00010 0.00003 0.00013 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00003 -0.00011 0.00004 -0.00007 0.00164 0.00185 0.00161 -0.00014 -0.00017 -0.00061 -0.00074 -0.00070 -0.00061 -0.00074 -0.00070 -0.00081 -0.00094 -0.00089 -0.00013 -0.00017 -0.00020 -0.00023 -0.00012 -0.00015 -0.00016 -0.00014 -0.00015 -0.00008 -0.00006 -0.00007 0.00003 0.00005 0.00004 0.00030 -0.00003 0.00051 0.00038 0.00004 0.00058 0.00046 0.00012 0.00066 0.00037 0.00027 0.00018 0.00023 0.00013 0.00004 0.00030 0.00021 0.00011 0.00098 0.00105 0.00100 0.00105 0.00113 0.00107 0.00089 0.00097 0.00092 0.00036 0.00043 0.00047 0.00049 0.00056 0.00060 0.00054 0.00061 0.00065 0.00010 -0.00007 0.00010 -0.00009 0.00012 0.00003 0.00000 0.00011 0.00003 -0.00011 0.00002 0.00006 0.00005 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00010 0.00003 0.00007 0.00012 -0.00008 -0.00015 0.00001 0.00006 -0.00015 0.00006 -0.00001 0.00013 -0.00009 0.00010 0.00001 0.00004 -0.00007 -0.00004 -0.00004 0.00003 -0.00014 0.00006 -0.00002 0.00012 -0.00006 0.00006 0.00003 -0.00009 -0.00005 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00005 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00007 -0.00004 0.00004 0.00003 0.00002 0.00002 0.00276 0.00285 0.00296 -0.00009 -0.00009 0.00050 0.00048 0.00045 0.00046 0.00044 0.00042 0.00060 0.00058 0.00056 -0.00040 -0.00040 -0.00045 -0.00045 -0.00034 -0.00034 0.00017 0.00018 0.00017 0.00020 0.00020 0.00020 -0.00002 -0.00002 -0.00002 0.00073 0.00057 0.00057 0.00065 0.00049 0.00049 0.00050 0.00033 0.00033 -0.00031 -0.00029 -0.00029 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 0.00019 0.00012 0.00017 0.00016 0.00009 0.00013 0.00026 0.00019 0.00023 -0.00014 -0.00011 -0.00013 -0.00017 -0.00014 -0.00016 -0.00005 -0.00002 -0.00005 0.00069 -0.00025 -0.00017 -0.00015 0.00032 0.00000 0.00003 -0.00002 0.00009 -0.00003 0.00004 0.00012 0.00006 0.00002 0.00000 -0.00005 0.00004 0.00007 0.00007 0.00005 0.00002 0.00005 0.00002 0.00005 0.00003 0.00003 0.00006 0.00004 0.00013 0.00011 0.00011 0.00000 -0.00014 0.00003 -0.00011 0.00006 -0.00004 0.00007 -0.00002 0.00000 -0.00008 0.00013 -0.00006 0.00018 -0.00015 -0.00007 -0.00003 -0.00013 -0.00032 -0.00008 -0.00003 0.00025 0.00029 0.00026 -0.00004 -0.00022 0.00010 0.00013 0.00006 -0.00011 -0.00010 -0.00011 -0.00002 0.00014 0.00000 -0.00001 -0.00012 0.00000 -0.00011 0.00004 0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00007 -0.00008 0.00006 -0.00004 0.00441 0.00471 0.00458 -0.00022 -0.00026 -0.00011 -0.00026 -0.00024 -0.00015 -0.00030 -0.00028 -0.00021 -0.00036 -0.00034 -0.00054 -0.00057 -0.00065 -0.00068 -0.00045 -0.00049 0.00001 0.00003 0.00002 0.00012 0.00014 0.00013 0.00001 0.00003 0.00002 0.00104 0.00054 0.00108 0.00103 0.00053 0.00107 0.00096 0.00046 0.00100 0.00006 -0.00001 -0.00011 0.00007 0.00000 -0.00010 0.00018 0.00011 0.00001 0.00117 0.00118 0.00116 0.00121 0.00122 0.00120 0.00115 0.00116 0.00115 0.00022 0.00032 0.00034 0.00032 0.00042 0.00044 0.00049 0.00059 0.00061 2.82556 2.64138 2.36975 2.93928 2.88304 2.93080 2.08896 2.90020 2.92026 2.92504 2.09521 2.91667 2.09332 2.09218 2.09008 2.09171 2.08722 2.08802 2.08793 2.08891 2.09284 2.08559 2.08785 2.09027 2.09211 2.08956 2.08835 2.09033 2.02994 1.91495 1.93956 1.90697 1.90635 1.88063 1.91444 1.94624 1.90486 1.87629 1.94557 1.89401 1.89488 1.98446 1.88104 1.89048 1.91566 1.91936 1.86893 1.87885 1.88813 1.89560 1.95678 1.95332 1.88931 2.14326 1.94770 2.19221 1.92522 1.91958 1.94807 1.89393 1.88914 1.88654 1.93325 1.93217 1.93645 1.88145 1.89096 1.88779 1.92796 1.95059 1.93730 1.88289 1.87805 1.88446 1.94210 1.93539 1.94186 1.87694 1.88121 1.88364 -3.09523 1.06992 -0.97706 0.00883 -3.12908 1.09896 -3.05665 -1.04019 -3.07415 -0.94657 1.06989 -0.95926 1.16833 -3.09840 -2.10263 1.04277 2.05054 -1.08725 -0.02811 3.11729 -1.06990 1.01856 3.11239 1.04523 3.13369 -1.05566 3.10278 -1.09195 1.00188 1.09573 -3.11287 -0.98600 -3.03036 -0.95577 1.17110 -0.97830 1.09629 -3.06003 -3.09553 1.10153 -0.99464 1.05383 -1.03230 -3.12848 -1.03209 -3.11822 1.06879 3.12297 1.02645 -1.07845 -1.00272 -3.09924 1.07904 1.08268 -1.01384 -3.11874 -1.08610 3.10871 1.01203 3.08882 1.00044 -1.09624 1.03707 -1.05131 3.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.009651 0.002952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 5 7 8 12 6 9 10 13 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4949 1.3979 1.2541 1.5555 1.5255 1.5509 1.1054 1.5347 1.5453 1.5479 1.1087 1.5434 1.1077 1.1071 1.106 1.1069 1.1045 1.1049 1.1048 1.1054 1.1075 1.1036 1.1048 1.1061 1.1071 1.1057 1.1051 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 11 11 14 1 1 1 4 4 16 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 8 12 8 12 12 9 10 13 10 13 13 11 14 15 14 15 15 4 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.2995 109.7126 111.122 109.2609 109.2338 107.7507 109.6953 111.5075 109.1424 107.4995 111.4741 108.5186 108.5731 113.6937 107.7791 108.3064 109.7679 109.9752 107.0837 107.6575 108.2004 108.6145 112.1171 111.9027 108.2326 122.7849 111.5973 125.6174 110.301 109.9759 111.6128 108.5205 108.2452 108.0973 110.7682 110.6968 110.9507 107.7996 108.3513 108.1622 110.4702 111.7586 110.997 107.8796 107.6025 107.9733 111.2743 110.8901 111.2563 107.5453 107.7822 107.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 6 6 7 7 7 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 7 7 7 12 12 12 9 9 9 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 16 17 2 3 11 14 15 11 14 15 11 14 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -177.5964 61.032 -56.2439 0.5189 -179.2681 62.9722 -175.1178 -59.5844 -176.1273 -54.2172 61.3161 -54.9491 66.961 -177.5057 -120.4412 59.779 117.5244 -62.2554 -1.5846 178.6356 -61.3013 58.3573 178.3258 59.8806 179.5392 -60.4924 177.7757 -62.5657 57.4027 62.7212 -178.385 -56.5552 -173.6856 -54.7918 67.0379 -56.1074 62.7864 -175.3839 -177.3638 63.1139 -56.9822 60.3756 -59.1466 -179.2428 -59.1447 -178.667 61.2369 178.8661 58.744 -61.8574 -57.5209 -177.643 61.7555 61.967 -58.155 -178.7565 -62.2412 178.0973 57.9657 176.9583 57.2968 -62.8348 59.3919 -60.2696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307018 0.000000 2.358379 2.432730 0.000000 2.425908 4.225294 4.768557 0.000000 3.465627 3.057735 1.535721 5.799707 0.000000 1.431043 2.715321 3.690047 1.531105 4.684702 0.000000 1.365584 1.224272 1.519297 3.687032 2.524449 2.365410 0.000000 3.389242 2.998659 1.526083 5.699017 2.522724 4.586250 2.469299 0.000000 2.934087 4.907553 5.023219 1.530131 5.785148 2.528240 4.201014 6.217048 0.000000 3.769713 5.123416 6.122695 1.527032 7.116190 2.511604 4.873172 6.970543 2.509408 0.000000 3.566026 3.580364 2.544418 5.542490 1.523425 4.610875 3.021030 3.889416 5.178792 6.817041 0.000000 2.347385 3.286127 1.097553 4.536488 2.155447 3.778323 2.144728 2.140701 4.607611 6.004407 2.781381 0.000000 2.640844 4.619644 4.812494 1.097467 6.027775 2.148318 3.934439 5.554258 2.132574 2.147977 5.957455 4.435640 0.000000 4.318022 4.066566 2.163411 6.646425 1.096609 5.629888 3.467637 2.745337 6.555421 8.029934 2.145580 2.483866 6.763035 0.000000 3.980251 2.865006 2.174284 6.306841 1.097081 5.019477 2.790497 2.763963 6.435104 7.496151 2.142645 3.069386 6.616687 1.763495 0.000000 2.064547 2.679507 4.017053 2.163675 5.142671 1.096845 2.634073 4.577529 3.476261 2.722694 5.329203 4.251917 2.493741 6.080940 5.333314 0.000000 2.070056 2.671681 4.033719 2.171222 4.712131 1.097085 2.633586 5.069274 2.775637 2.785924 4.413518 4.273673 3.064331 5.742808 4.912502 1.784208 0.000000 3.920300 2.812828 2.180947 6.217329 2.786047 4.932340 2.751256 1.095720 6.838227 7.359517 4.210408 3.067766 6.183733 3.103965 2.576057 4.785641 5.269506 0.000000 4.255857 4.034252 2.171553 6.551114 2.781926 5.545742 3.435626 1.095026 6.935338 7.893198 4.198040 2.474895 6.331375 2.551780 3.124971 5.605833 6.042818 1.773000 0.000000 3.306308 3.250858 2.171884 5.360044 3.480995 4.371757 2.691016 1.095632 6.067267 6.573112 4.706700 2.492412 5.048986 3.756088 3.769733 4.196735 5.046913 1.767074 1.772305 0.000000 3.928890 5.970921 5.988656 2.174168 6.779808 3.483051 5.239748 7.136026 1.095337 2.737248 6.143607 5.463854 2.482275 7.486674 7.481205 4.313948 3.779941 7.815700 7.803631 6.910449 0.000000 3.320120 4.926150 5.306681 2.180420 5.830187 2.790085 4.392041 6.612454 1.095298 2.794640 5.016923 5.037750 3.059201 6.671220 6.381784 3.789889 2.587867 7.122260 7.365439 6.601981 1.772021 0.000000 2.627658 4.756181 4.365679 2.179844 5.080191 2.795470 3.845761 5.615117 1.094887 3.470631 4.475785 3.794903 2.466921 5.738431 5.857387 3.797542 3.144300 6.340779 6.213429 5.546918 1.766756 1.772243 0.000000 4.586159 6.149127 6.935716 2.172511 7.948288 3.471018 5.791953 7.796519 2.748221 1.095063 7.582445 6.682886 2.487901 8.808348 8.413590 3.728329 3.792880 8.271099 8.661310 7.351029 2.519858 3.138169 3.744572 0.000000 4.056270 5.113514 6.324490 2.172191 7.426885 2.753920 5.013460 6.962067 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2.522845 3.063099 5.463325 4.568354 4.755299 4.408504 4.883680 5.568548 4.652576 3.859436 7.288400 7.255098 6.691429 1.775567 1.771385 0.000000 1.8753386 0.5147634 0.4651224 -9.90487 -9.88940 -9.88404 -9.88122 -9.87618 -9.87537 -1.02606 -0.94542 -0.74875 -0.73311 -0.66733 -0.64527 -0.61890 -0.57562 -0.54826 -0.50978 -0.49882 -0.45316 -0.44556 -0.41797 -0.40328 -0.39000 -0.38418 -0.37637 -0.37061 -0.35602 -0.34871 -0.33846 -0.32935 -0.32102 -0.31179 -0.29927 -0.29496 -0.29072 -0.28719 -0.28276 -0.27945 -0.25581 -0.22280 -0.03227 0.07158 0.08281 0.09594 0.10216 0.11728 0.12382 0.12450 0.13392 0.14167 0.15110 0.15192 0.15723 0.16518 0.16758 0.17148 0.17932 0.18315 0.19487 0.19657 0.19756 0.20599 0.20861 0.21316 0.22345 0.22567 0.23595 0.25018 0.25654 0.26164 0.27147 0.28117 0.28698 0.29351 0.30941 0.31795 0.33311 0.34703 0.35282 0.35722 0.36442 0.37125 0.38270 0.39696 0.41966 0.43053 0.44492 0.45849 0.47958 0.48771 0.50364 0.52607 0.53349 0.54891 0.57864 0.61085 0.68082 0.70865 0.74496 0.79452 0.85644 0.86258 0.86713 0.88813 0.93629 0.95146 0.96773 0.97985 0.98863 1.02043 1.04306 1.05273 1.05905 1.06107 1.07082 1.09958 1.11904 1.12780 1.13538 1.14173 1.14715 1.17685 1.18393 1.23221 1.24553 1.26943 1.33379 1.37215 1.42638 1.71037 1.77956 22.41984 22.48774 22.56512 22.59909 22.61411 22.63537 22.66025 22.67043 22.68835 41.52928 41.56273 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 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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 O 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 1.13233 0.85929 0.95038 0.87675 0.99838 1.24295 1.21179 0.12559 0.43966 0.39835 1.13248 0.85919 0.97444 0.83826 1.30550 1.03078 1.06451 0.44331 0.33619 0.23658 1.17426 0.81407 0.72760 0.57092 0.87010 0.88635 0.89701 0.06685 0.03694 0.11775 1.17429 0.81416 0.72685 0.52693 0.85545 0.87626 0.90192 0.02701 0.04813 0.13817 1.17427 0.81425 0.72683 0.60612 0.88315 0.87304 0.91707 0.15167 0.07544 0.16512 1.17434 0.81414 0.74794 0.59655 0.76228 0.96048 0.89549 0.00546 0.18548 0.12201 1.17458 0.81386 0.80603 0.23951 0.86071 0.75623 0.84999 0.04060 0.14600 0.08915 1.17421 0.81429 0.72601 0.69482 0.91096 0.88398 0.93090 0.21449 0.15069 0.23062 1.17422 0.81432 0.72666 0.67793 0.93178 0.86735 0.92378 0.23137 0.12753 0.22292 1.17422 0.81431 0.72599 0.68342 0.88681 0.92278 0.91431 0.16426 0.21583 0.20157 1.17421 0.81434 0.72563 0.67949 0.91560 0.88875 0.92262 0.20595 0.15459 0.21664 0.51742 0.24900 0.51985 0.26304 0.51850 0.27199 0.51566 0.26223 0.51835 0.25730 0.51657 0.27018 0.51189 0.25151 0.51478 0.26317 0.51512 0.26368 0.51527 0.27032 0.51453 0.28206 0.51362 0.24681 0.51431 0.26153 0.51547 0.26788 0.51385 0.27497 0.51621 0.25625 0.51522 0.26713 0.51500 0.27368 0.8995 -0.8206 1.5068 1.9372 -62.5408 -70.5611 -72.2798 2.5240 -2.9796 3.2854 5.9198 -2.1006 -3.8192 2.5240 -2.9796 3.2854 -7.7874 13.6752 2.0945 -0.9542 1.3784 4.5315 0.9338 -3.0344 2.6983 -2.6645 -2583.1782 -631.0760 -306.9665 0.9422 26.9789 11.2074 -5.9878 3.2471 -0.7780 -541.5890 -480.2399 -157.9511 -1.6203 2.5163 2.1817 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 0 140.0951 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329261 0.000000 2.418881 2.475500 0.000000 2.445762 4.256120 4.849809 0.000000 3.512794 3.067881 1.555476 5.849300 0.000000 1.494855 2.754180 3.805565 1.534726 4.770680 0.000000 1.397894 1.254106 1.525469 3.745181 2.519383 2.457722 0.000000 3.478498 3.073841 1.550914 5.827072 2.561931 4.730217 2.508214 0.000000 2.957232 4.906005 5.091832 1.545289 5.807357 2.546029 4.235922 6.335642 0.000000 3.812683 5.179410 6.226288 1.547880 7.195130 2.511832 4.961002 7.109338 2.556389 0.000000 3.642900 3.651841 2.594397 5.601000 1.543368 4.731926 3.074469 3.955753 5.187207 6.924381 0.000000 2.390035 3.319120 1.105418 4.605764 2.185372 3.884675 2.139442 2.186974 4.675740 6.093274 2.800993 0.000000 2.618557 4.638038 4.857527 1.108718 6.052230 2.146616 3.958085 5.654802 2.169215 2.172195 5.980591 4.465955 0.000000 4.390312 4.067985 2.167662 6.737711 1.107708 5.744050 3.463116 2.726951 6.640218 8.143567 2.182983 2.537758 6.827057 0.000000 3.972529 2.805587 2.174178 6.293414 1.107124 5.031040 2.735750 2.792846 6.394129 7.506575 2.185209 3.086850 6.588695 1.781369 0.000000 2.119124 2.733406 4.127368 2.203825 5.228747 1.106021 2.729282 4.718456 3.521449 2.739668 5.457058 4.353042 2.529057 6.180962 5.345786 0.000000 2.125131 2.667883 4.122163 2.201828 4.763539 1.106910 2.701611 5.176618 2.795579 2.837141 4.523048 4.358569 3.088825 5.822209 4.879789 1.792936 0.000000 3.965726 2.844181 2.194049 6.294073 2.821006 5.016873 2.754526 1.104484 6.902751 7.445520 4.280809 3.103457 6.240785 3.082750 2.598203 4.867029 5.313769 0.000000 4.362970 4.098266 2.190194 6.707476 2.792372 5.710102 3.471793 1.104897 7.079767 8.059495 4.218771 2.541625 6.471300 2.495781 3.138794 5.770021 6.159043 1.793308 0.000000 3.432486 3.386948 2.210953 5.542640 3.533016 4.568407 2.779522 1.104848 6.239605 6.763975 4.791450 2.533222 5.199163 3.746844 3.812144 4.397991 5.212363 1.790163 1.788824 0.000000 3.932822 5.977470 6.027928 2.195709 6.777470 3.507846 5.263393 7.229717 1.105378 2.817928 6.118673 5.489204 2.510021 7.543262 7.428547 4.372339 3.827150 7.866446 7.921624 7.054864 0.000000 3.414485 4.965637 5.452792 2.196380 5.931991 2.832135 4.494063 6.790788 1.107474 2.807891 5.125540 5.188384 3.097588 6.838015 6.407092 3.839304 2.631002 7.239179 7.564696 6.827867 1.787958 0.000000 2.596929 4.677355 4.372505 2.196696 5.025294 2.785697 3.801673 5.687622 1.103617 3.519774 4.377335 3.822841 2.525509 5.763928 5.740845 3.819362 3.100576 6.353549 6.318803 5.680179 1.791087 1.790649 0.000000 4.627181 6.208995 7.037652 2.193792 8.021715 3.480778 5.877767 7.942852 2.791148 1.104829 7.667809 6.768807 2.526976 8.923159 8.422831 3.763962 3.845263 8.367616 8.839106 7.549802 2.599464 3.130551 3.812071 0.000000 4.108322 5.202230 6.438844 2.211049 7.525689 2.769329 5.121189 7.108637 3.527588 1.106100 7.460280 6.402849 2.522207 8.471489 7.747929 2.534495 3.211679 7.360896 8.105353 6.649631 3.825448 3.837604 4.379841 1.787313 0.000000 4.180378 5.215538 6.531468 2.202183 7.310152 2.783637 5.178276 7.512790 2.833881 1.107081 6.905996 6.511907 3.102303 8.323133 7.522293 3.092610 2.657769 7.744725 8.489956 7.299491 3.204598 2.633487 3.839932 1.784953 1.790198 0.000000 3.213246 3.166353 2.885544 4.930353 2.200684 4.021463 2.774439 4.327575 4.535022 6.129085 1.105731 3.181902 5.479408 3.110020 2.539263 4.795294 3.625447 4.546238 4.827755 5.048528 5.529578 4.314174 3.896648 6.911147 6.690545 5.992515 0.000000 4.720785 4.473717 3.549721 6.604659 2.195335 5.729945 4.076182 4.752755 6.096050 7.873293 1.105078 3.811260 7.041875 2.516986 2.538742 6.451354 5.398941 4.954019 4.878739 5.686176 7.002302 5.912390 5.303376 8.613605 8.437904 7.761960 1.783412 0.000000 3.669306 4.303927 2.852349 5.434777 2.200764 4.839849 3.460884 4.265802 4.823447 6.847025 1.106135 2.608878 5.708760 2.558518 3.112091 5.670497 4.783262 4.828823 4.423314 4.971162 5.629401 4.886731 3.873955 7.462819 7.470218 6.929219 1.786964 1.788084 0.000000 1.8245263 0.5015843 0.4509038 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= 144 144 144 144 144 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 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= 4945 LenP2D= 16618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.72D-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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.196306641138 -503.319269606573 -0.122962965434 -503.422227838718 -0.102958232145 -502.658594752280 0.763633086437 -503.466019183035 -0.807424430755 -503.542704741117 -0.076685558082 -503.547143329198 -0.004438588081 -503.547316237787 -0.000172908589 -503.547334067863 -0.000017830076 -503.547333260940 0.000000806923 -503.547333134681 0.000000126259 -503.547333400871 -0.000000266190 -503.547333501989 -0.000000101118 -503.547333514038 -0.000000012049 -503.547333514443 -0.000000000405 -503.547333514456 -0.000000000013 -503.547333514446 0.000000000010 -503.547333514 17 5.016453032471e+02 -2.490621702948e+03 8.270056873941e+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. 3.53881589e-01 -3.22829523e-01 5.92830996e-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 8 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 0.000092120 -0.009421765 0.016357223 0.003699880 0.019353703 -0.037874209 -0.005318583 0.000153863 0.001614301 -0.003422126 -0.006658389 0.001719860 0.001861305 -0.001874257 -0.003972449 0.029388970 0.006373265 -0.007388187 -0.026524398 -0.018853169 0.034047248 -0.002514837 0.008400105 0.002721405 -0.002578310 -0.002907327 0.003577961 0.000039567 0.005346314 -0.000917339 -0.001684045 -0.005029455 -0.000889814 0.004487291 -0.003294288 0.002229421 -0.001240680 0.005160559 0.005802018 -0.004986173 0.001183292 0.005546908 -0.002256661 0.005916441 -0.003847512 0.000033657 0.006636875 -0.004035723 0.000600004 -0.001049336 -0.007340834 -0.001822451 0.001885332 -0.005386638 -0.004698071 -0.001771120 0.004081637 0.002828146 0.004913714 0.004202569 0.005678190 -0.002105145 0.002861201 0.000373676 -0.003529439 -0.006892805 -0.005507059 -0.001991641 0.002290943 0.004723337 -0.002146352 0.002967003 0.001877375 0.007490919 -0.001893313 0.000750924 -0.003089598 -0.006568173 0.005537016 0.000802334 -0.004498455 -0.003198159 -0.005692898 -0.003396160 0.003780093 -0.004202535 0.004881911 0.037874209 0.008677196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.555484924041 -503.555500149412 -0.000015225371 -503.555498657004 0.000001492408 -503.555500311662 -0.000001654658 -503.555500355888 -0.000000044226 -503.555500358695 -0.000000002807 -503.555500358954 -0.000000000259 -503.555500358959 -0.000000000005 -503.555500359 8 5.009565920932e+02 -2.471453039536e+03 8.179427613245e+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. (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 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 -18.799449 -18.752410 -10.017599 -9.947433 -9.914489 -9.909753 -9.895969 -9.888922 -9.888393 -9.881733 -9.880858 -0.998943 -0.921403 -0.741541 -0.727849 -0.660920 -0.635363 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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 O 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 1.13243 0.85924 0.95320 0.89702 0.97778 1.23514 1.19695 0.15782 0.45233 0.41132 1.13253 0.85916 0.97582 0.85330 1.30543 1.02483 1.04726 0.45519 0.35047 0.24438 1.17431 0.81409 0.72637 0.58983 0.85866 0.87871 0.89227 0.06198 0.04243 0.12054 1.17433 0.81418 0.72626 0.54231 0.84789 0.86896 0.89737 0.02480 0.04227 0.13982 1.17431 0.81427 0.72562 0.62270 0.87577 0.86217 0.91148 0.15333 0.07024 0.16212 1.17446 0.81412 0.74924 0.61891 0.73667 0.95256 0.88311 0.01819 0.18468 0.12255 1.17469 0.81385 0.80835 0.26613 0.84470 0.73796 0.83923 0.03473 0.15482 0.08129 1.17425 0.81432 0.72486 0.70712 0.90171 0.87500 0.92701 0.21023 0.15331 0.22583 1.17426 0.81435 0.72537 0.68956 0.92837 0.85810 0.91725 0.23492 0.12896 0.21894 1.17426 0.81434 0.72421 0.69608 0.87873 0.91520 0.90797 0.16608 0.21763 0.20402 1.17425 0.81437 0.72406 0.69201 0.91018 0.87757 0.91741 0.21159 0.15261 0.21900 0.51337 0.25677 0.51467 0.27140 0.51400 0.28274 0.51111 0.26718 0.51355 0.26070 0.51150 0.27172 0.50807 0.25705 0.51052 0.27211 0.51069 0.26729 0.51119 0.27677 0.50974 0.29044 0.50944 0.25039 0.51047 0.26752 0.51090 0.27369 0.50949 0.28181 0.51129 0.26142 0.51066 0.27294 0.51040 0.28046 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 O 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 -0.273231 -0.248368 -0.159201 -0.078192 -0.372027 -0.254485 0.244252 -0.713648 -0.690080 -0.698518 -0.693041 0.229860 0.213938 0.203260 0.221709 0.225750 0.216781 0.234880 0.217372 0.222023 0.212039 0.199819 0.240168 0.222013 0.215405 0.208696 0.227290 0.216393 0.209146 0.00000 3.25200818e-01 -3.19171659e-01 5.96554943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8266 -0.8113 1.5163 1.9080 -61.8793 -70.2658 -72.4848 2.4179 -3.4041 3.2792 6.3306 -2.0559 -4.2748 2.4179 -3.4041 3.2792 -8.0969 13.3042 1.4020 -1.1408 2.4514 4.2101 0.9627 -2.9382 2.3812 -3.4312 -2659.9756 -653.3949 -305.6249 -1.2683 34.9874 12.6604 -5.4717 14.2282 -0.7445 -556.9840 -492.5891 -160.4694 -1.6241 6.9024 1.7281 0 -503.5555004 6.026E-9 2.638E-5 4.7066762,-1.5284777,-3.1781986,1.7976362,-2.5308989,2.4379863 C01 [X(C9H18O2)] 0.3252008 -0.3191717 0.5965549 @ -0.000100923 0.000077009 0.000022052 -0.000022395 0.000001812 0.000000727 -0.000087798 -0.000043499 -0.000002533 0.000018835 -0.000008589 0.000008042 0.000043982 0.000056273 0.000013005 0.000054673 -0.000025762 -0.000060659 0.000114238 -0.000048215 -0.000009848 0.000022022 -0.000009833 -0.000010148 0.000002585 -0.000007876 -0.000006198 -0.000022604 0.000000433 0.000010917 0.000003531 -0.000023412 0.000000937 0.000007441 0.000002002 0.000005455 0.000004114 0.000011212 0.000009544 -0.000011972 -0.000005908 0.000008808 -0.000007963 -0.000006012 -0.000008129 0.000005996 0.000010898 0.000017163 -0.000009906 0.000012750 -0.000010310 -0.000005669 0.000006093 -0.000006176 -0.000013028 0.000005886 0.000010672 0.000001204 0.000014468 0.000006211 0.000008555 -0.000001184 0.000005955 -0.000000283 -0.000009303 -0.000003891 -0.000004873 -0.000000425 0.000005283 0.000002983 -0.000006492 0.000006827 0.000001620 0.000013674 -0.000003379 -0.000003943 -0.000002197 -0.000010957 0.000003623 0.000002396 -0.000005416 -0.000006594 -0.000008185 -0.000003246 0.000002549 -0.000008014 0.000009289 140.0951 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102820 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14728.inp" -scrdir="/scratch/" chk=000102820-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 000102820 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 16 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 15.9949146 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| 0.000115 0.000032 0.078585 0.032184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.9981870475 146 336 146 44 44 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 0 140.0951 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329261 0.000000 2.418881 2.475499 0.000000 2.445761 4.256120 4.849808 0.000000 3.512795 3.067881 1.555477 5.849300 0.000000 1.494855 2.754180 3.805564 1.534726 4.770680 0.000000 1.397895 1.254105 1.525468 3.745182 2.519382 2.457722 0.000000 3.478499 3.073841 1.550914 5.827072 2.561931 4.730218 2.508214 0.000000 2.957232 4.906005 5.091832 1.545289 5.807357 2.546029 4.235922 6.335642 0.000000 3.812683 5.179411 6.226287 1.547880 7.195130 2.511832 4.961003 7.109339 2.556389 0.000000 3.642900 3.651841 2.594397 5.600999 1.543368 4.731926 3.074469 3.955753 5.187207 6.924382 0.000000 2.390036 3.319119 1.105418 4.605764 2.185372 3.884676 2.139443 2.186974 4.675740 6.093274 2.800993 0.000000 2.618556 4.638038 4.857527 1.108718 6.052229 2.146616 3.958085 5.654801 2.169215 2.172196 5.980590 4.465955 0.000000 4.390312 4.067984 2.167663 6.737711 1.107708 5.744050 3.463116 2.726951 6.640217 8.143567 2.182983 2.537757 6.827056 0.000000 3.972529 2.805587 2.174178 6.293414 1.107124 5.031040 2.735749 2.792847 6.394128 7.506575 2.185209 3.086850 6.588695 1.781370 0.000000 2.119123 2.733406 4.127367 2.203825 5.228746 1.106020 2.729282 4.718456 3.521449 2.739669 5.457057 4.353041 2.529057 6.180961 5.345785 0.000000 2.125131 2.667883 4.122163 2.201828 4.763539 1.106910 2.701611 5.176619 2.795579 2.837141 4.523049 4.358569 3.088824 5.822210 4.879789 1.792935 0.000000 3.965726 2.844181 2.194048 6.294073 2.821006 5.016872 2.754525 1.104485 6.902750 7.445520 4.280809 3.103456 6.240785 3.082751 2.598204 4.867029 5.313769 0.000000 4.362971 4.098266 2.190194 6.707476 2.792373 5.710102 3.471793 1.104897 7.079767 8.059496 4.218771 2.541625 6.471300 2.495781 3.138794 5.770021 6.159043 1.793308 0.000000 3.432486 3.386947 2.210953 5.542640 3.533016 4.568407 2.779522 1.104848 6.239605 6.763975 4.791449 2.533222 5.199163 3.746844 3.812144 4.397991 5.212363 1.790162 1.788825 0.000000 3.932822 5.977470 6.027927 2.195709 6.777470 3.507846 5.263394 7.229717 1.105378 2.817928 6.118673 5.489204 2.510021 7.543262 7.428547 4.372338 3.827150 7.866445 7.921624 7.054863 0.000000 3.414485 4.965638 5.452793 2.196380 5.931991 2.832136 4.494064 6.790789 1.107474 2.807892 5.125540 5.188385 3.097588 6.838015 6.407092 3.839304 2.631003 7.239179 7.564696 6.827867 1.787958 0.000000 2.596928 4.677355 4.372504 2.196696 5.025293 2.785697 3.801673 5.687622 1.103617 3.519775 4.377335 3.822841 2.525509 5.763927 5.740844 3.819362 3.100576 6.353548 6.318803 5.680179 1.791088 1.790650 0.000000 4.627181 6.208995 7.037651 2.193792 8.021715 3.480778 5.877768 7.942852 2.791148 1.104829 7.667809 6.768807 2.526976 8.923159 8.422830 3.763962 3.845262 8.367616 8.839106 7.549802 2.599463 3.130550 3.812071 0.000000 4.108321 5.202229 6.438844 2.211049 7.525689 2.769329 5.121189 7.108637 3.527588 1.106100 7.460280 6.402849 2.522208 8.471489 7.747928 2.534494 3.211678 7.360895 8.105353 6.649631 3.825448 3.837604 4.379841 1.787314 0.000000 4.180378 5.215538 6.531468 2.202183 7.310152 2.783637 5.178276 7.512790 2.833881 1.107081 6.905996 6.511907 3.102303 8.323132 7.522292 3.092610 2.657769 7.744724 8.489956 7.299491 3.204597 2.633486 3.839932 1.784953 1.790198 0.000000 3.213246 3.166353 2.885543 4.930352 2.200684 4.021463 2.774438 4.327575 4.535021 6.129085 1.105731 3.181902 5.479407 3.110019 2.539262 4.795293 3.625447 4.546237 4.827755 5.048527 5.529578 4.314174 3.896647 6.911146 6.690544 5.992514 0.000000 4.720785 4.473717 3.549721 6.604659 2.195335 5.729946 4.076182 4.752755 6.096050 7.873294 1.105078 3.811261 7.041874 2.516986 2.538742 6.451354 5.398942 4.954019 4.878739 5.686176 7.002302 5.912390 5.303376 8.613605 8.437903 7.761960 1.783412 0.000000 3.669306 4.303927 2.852350 5.434777 2.200764 4.839849 3.460884 4.265802 4.823446 6.847025 1.106136 2.608878 5.708760 2.558518 3.112091 5.670497 4.783263 4.828824 4.423314 4.971163 5.629401 4.886732 3.873954 7.462818 7.470217 6.929219 1.786964 1.788085 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s1s2s3;s3;s4;s4;s5;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8245262 0.5015843 0.4509038 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= 4945 LenP2D= 16618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.72D-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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.220102246887 -503.332843550063 -0.112741303176 -503.395307752046 -0.062464201982 -502.857540107652 0.537767644393 -503.509722651237 -0.652182543585 -503.540645052472 -0.030922401234 -503.554950311376 -0.014305258904 -503.555444868555 -0.000494557180 -503.555463238439 -0.000018369883 -503.555500736466 -0.000037498027 -503.555500878082 -0.000000141616 -503.555500955418 -0.000000077336 -503.555500984307 -0.000000028889 -503.555500992609 -0.000000008302 -503.555500993192 -0.000000000583 -503.555500993211 -0.000000000019 -503.555500993212 -0.000000000001 -503.555500993 17 5.009566201210e+02 -2.471453065471e+03 8.179427573097e+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=59179166. 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= 4.99D-15 1.11D-09 XBig12= 1.01D+02 3.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.09D+01 1.02D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 4.19D-02 2.06D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 8.78D-06 2.25D-04. 34 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 2.27D-10 1.55D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 5.41D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.740 0.662 97.648 0.862 -1.565 90.800 169.978 3.221 146.353 -5.698 -13.360 168.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1054.100S 2017-07-26T13:51:30.000+02:00 -18.79945 -18.75241 -10.01760 -9.94743 -9.91449 -9.90975 -9.89597 -9.88892 -9.88839 -9.88173 -9.88086 -0.99894 -0.92140 -0.74154 -0.72785 -0.66092 -0.63536 -0.61623 -0.57743 -0.54634 -0.50792 -0.48760 -0.44889 -0.43370 -0.40817 -0.39773 -0.38685 -0.38059 -0.37360 -0.36790 -0.35139 -0.34556 -0.33665 -0.32558 -0.32143 -0.31011 -0.30002 -0.29438 -0.29089 -0.28817 -0.28432 -0.28062 -0.25053 -0.21905 -0.03954 0.05449 0.08004 0.09192 0.09886 0.11422 0.11722 0.12136 0.13122 0.13486 0.14190 0.14502 0.15550 0.15788 0.16018 0.16641 0.17567 0.17817 0.18468 0.19104 0.19252 0.20093 0.20170 0.20323 0.21726 0.21776 0.22809 0.24767 0.25571 0.25756 0.27051 0.27852 0.28185 0.28861 0.30699 0.31716 0.32811 0.33931 0.34815 0.35628 0.36314 0.36571 0.38086 0.39056 0.40801 0.42251 0.43103 0.44351 0.47029 0.48027 0.48893 0.50690 0.52537 0.53929 0.57629 0.60118 0.67571 0.70988 0.73853 0.78911 0.84830 0.85384 0.85700 0.88018 0.92972 0.94671 0.95902 0.97464 0.99100 1.02543 1.04027 1.04313 1.05017 1.05108 1.05738 1.08921 1.10696 1.11731 1.12473 1.13150 1.14031 1.16833 1.17379 1.21698 1.23750 1.26166 1.32631 1.35903 1.41141 1.70276 1.75516 22.40780 22.48037 22.55765 22.59329 22.60993 22.63011 22.64832 22.65778 22.67178 41.52021 41.56083 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 O 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 -0.273210 -0.248374 -0.159214 -0.078174 -0.372041 -0.254556 0.244280 -0.713650 -0.690044 -0.698524 -0.693000 0.229865 0.213934 0.203254 0.221707 0.225767 0.216800 0.234871 0.217371 0.222024 0.212028 0.199812 0.240157 0.222015 0.215403 0.208697 0.227281 0.216387 0.209136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.273210 -0.248374 0.070651 0.135760 0.052920 0.188011 0.244280 -0.039384 -0.038048 -0.052409 -0.040196 0.00000 3.15298727e-01 2.98549486e-01 -6.12309939e-01 1.25739524e+02 6.61583311e-01 9.76476340e+01 8.62042928e-01 -1.56547643e+00 9.07999329e+01 -10.5239 -9.5890 -0.0004 0.0002 0.0004 3.1442 16.4618 38.9534 51.8617 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 12.5797 37.7817 51.5919 87.8292 96.7704 150.0699 191.0624 203.7283 210.4091 222.5008 240.8543 252.4353 261.5916 281.0091 330.3322 386.2904 413.2757 425.9520 502.2323 633.8038 713.6008 774.4527 811.5830 837.1349 861.4934 893.4454 919.2953 926.6190 962.6104 966.8212 970.8553 1012.5439 1031.3808 1093.9960 1103.2716 1114.3081 1135.8913 1150.6144 1166.1133 1190.5810 1228.8857 1253.7306 1286.3800 1292.8161 1329.8887 1335.4507 1347.1229 1364.4753 1378.2438 1386.0935 1394.7057 1398.1511 1461.4516 1462.4407 1469.6592 1473.4775 1475.2033 1478.7396 1481.8233 1482.1332 1483.2043 1491.8534 1633.6248 2972.7715 2976.1409 2977.1702 2984.1738 2986.0816 2988.1755 2995.4925 3022.2093 3042.7909 3058.8445 3064.3940 3073.1600 3075.4672 3076.6412 3078.7102 3083.1032 3090.7098 3092.2475 3.3957 3.6396 3.0878 2.1990 3.4094 2.1726 2.1783 1.2689 1.3787 1.1323 1.4428 1.7107 2.2706 3.1420 2.6619 2.4467 2.1260 2.7812 3.7554 2.8108 5.3341 2.1557 1.6279 2.3398 3.3056 1.4846 1.4583 1.6376 1.5533 1.4121 1.7322 1.5481 3.1170 2.4397 2.0374 2.7942 2.0283 1.7406 2.1511 1.7531 1.2727 1.2618 1.2568 1.3157 1.3997 1.4224 1.5150 1.5824 1.2132 1.2124 1.2154 1.2247 1.0717 1.0681 1.0451 1.0523 1.0644 1.0492 1.0482 1.0486 1.0586 1.0585 9.1418 1.0358 1.0375 1.0356 1.0468 1.0480 1.0770 1.0627 1.0875 1.0985 1.1061 1.0994 1.1005 1.1011 1.0993 1.0990 1.1001 1.0993 1.1002 0.0003 0.0031 0.0048 0.0100 0.0188 0.0288 0.0469 0.0310 0.0360 0.0330 0.0493 0.0642 0.0915 0.1462 0.1711 0.2151 0.2139 0.2973 0.5581 0.6653 1.6004 0.7618 0.6317 0.9661 1.4454 0.6982 0.7261 0.8284 0.8480 0.7777 0.9620 0.9352 1.9536 1.7203 1.4611 2.0442 1.5419 1.3577 1.7234 1.4641 1.1324 1.1686 1.2254 1.2957 1.4585 1.4946 1.6199 1.7357 1.3578 1.3724 1.3929 1.4105 1.3486 1.3459 1.3299 1.3461 1.3648 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