Gaussian 09 GINC-KIMIK2104 CBGUSER 000155663 EM64L-G09RevD.01 31-Aug-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7542.inp" -scrdir="/scratch/" chk=000155663.chk nprocshared=8 mem=21GB #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 000155663 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 4 23 6 4 6 7 11 5 12 9 13 14 8 15 16 17 10 18 19 20 21 22 24 25 26 1.4254 0.9724 1.2308 1.5424 1.5304 1.528 1.0974 1.5357 1.0971 1.5237 1.0959 1.0942 1.5201 1.0944 1.0951 1.0963 1.5178 1.0948 1.0944 1.0947 1.0947 1.0945 1.095 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 9 9 13 2 2 3 3 3 3 15 15 16 6 6 6 10 10 18 5 5 5 20 20 21 8 8 8 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 11 7 11 11 3 5 12 5 12 12 9 13 14 13 14 14 3 8 8 15 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 107.5904 112.8879 112.126 108.7745 108.219 107.2872 107.2888 109.6897 110.4048 106.6906 112.4134 108.9087 108.5509 112.7111 110.1946 110.8466 107.0454 108.0815 107.7617 121.8054 122.1473 116.0292 113.0428 110.7449 110.2918 108.1347 106.8047 107.5953 112.6784 109.0986 108.1605 108.3485 110.2014 108.2592 110.1703 110.8936 111.3722 108.0669 107.8416 108.3788 110.9524 111.065 110.4466 107.7698 108.3738 108.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 6 6 6 7 7 7 11 11 11 4 4 7 7 11 11 4 4 4 6 6 6 11 11 11 1 1 1 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 3 3 3 6 6 6 18 18 18 19 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 12 1 5 12 1 5 12 1 5 12 2 8 2 8 2 8 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 20 21 22 20 21 22 20 21 22 10 18 19 10 18 19 24 25 26 24 25 26 24 25 26 57.3504 -178.2339 -60.4646 63.6147 -59.6258 -179.9609 -173.8381 62.9215 -57.4136 -55.3449 -178.5854 61.0795 92.9789 -88.534 -31.7272 146.7599 -147.2019 31.2852 -66.653 54.8671 173.859 58.505 -179.9748 -60.983 173.9787 -64.5011 54.4907 57.4348 -62.0721 178.7271 -179.7259 60.7672 -58.4337 -59.1844 -178.6913 62.1078 178.3407 58.7454 -62.0383 -60.3444 -179.9397 59.2766 55.4887 -64.1066 175.1098 27.1988 147.579 -94.8706 -151.2826 -30.9024 86.6479 57.5835 -62.2638 177.7812 -63.2267 176.926 56.971 178.4938 58.6466 -61.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4133 LenP2D= 14394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00200 0.00317 0.00376 0.00445 0.00460 0.00565 0.01196 0.02743 0.03588 0.03802 0.04142 0.04274 0.04799 0.04869 0.05026 0.05440 0.05532 0.05590 0.05609 0.05624 0.05642 0.05716 0.06181 0.07731 0.08349 0.09670 0.12210 0.13334 0.15556 0.15862 0.15997 0.16000 0.16001 0.16004 0.16028 0.16083 0.16173 0.16247 0.17655 0.17691 0.18752 0.20120 0.21753 0.21971 0.24976 0.25824 0.28799 0.29233 0.29924 0.30138 0.30378 0.30910 0.32171 0.33866 0.34072 0.34086 0.34173 0.34203 0.34226 0.34244 0.34253 0.34268 0.34280 0.34313 0.34334 0.34397 0.34729 0.35093 0.40976 0.52953 0.86029 RFO step: Lambda=-2.45166250D-07. 1 2 3 0.00225214 0.00000520 0.00000000 0.00000501 0.00000006 0.00000006 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 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 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 2.79741 1.87258 2.38379 2.97550 2.91562 2.91676 2.10014 2.90437 2.10470 2.91453 2.09137 2.08987 2.88343 2.08373 2.09006 2.08632 2.90532 2.10019 2.09846 2.08811 2.09194 2.08532 2.08571 2.08584 2.08760 1.90435 1.93513 1.93525 1.85094 1.94637 1.88687 1.90596 1.94599 1.84872 1.90370 2.00361 1.85387 1.90680 1.96292 1.89178 1.90327 1.91726 1.92680 1.85853 2.11105 2.13331 2.03849 1.93343 1.93579 1.93494 1.90181 1.86848 1.88741 1.99307 1.87810 1.86055 1.93506 1.95337 1.83469 1.93583 1.94082 1.92723 1.87989 1.89102 1.88724 1.93920 1.93351 1.93196 1.86770 1.89656 1.89297 1.16831 -2.92395 -0.87354 1.25532 -0.84694 -2.95602 -2.85584 1.32509 -0.78399 -0.78885 -2.89110 1.28300 1.70675 -1.40741 -0.45895 2.71008 -2.55443 0.61460 -1.20920 0.90505 3.00215 0.95643 3.07068 -1.11541 3.04062 -1.12831 0.96879 1.19715 -0.92605 -2.94266 -2.93095 1.22903 -0.78757 -0.85119 -2.97439 1.29219 -3.10249 1.08915 -1.00593 -0.99385 -3.08539 1.10271 1.05060 -1.04094 -3.13602 -0.04479 2.11120 -2.21120 3.06900 -1.05820 0.90259 1.03609 -1.03757 -3.13818 -1.08886 3.12067 1.02006 -3.13128 1.07825 -1.02237 0.00007 -0.00005 0.00015 0.00009 -0.00011 0.00002 -0.00002 -0.00006 -0.00005 0.00000 0.00000 -0.00002 -0.00008 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00008 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00013 0.00006 0.00016 0.00016 -0.00022 -0.00018 0.00003 0.00019 0.00002 -0.00012 -0.00001 0.00010 0.00005 0.00000 -0.00003 -0.00007 0.00010 -0.00016 0.00008 -0.00003 0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00007 -0.00018 -0.00015 0.00018 0.00006 0.00015 -0.00001 0.00004 -0.00010 0.00022 -0.00010 -0.00006 0.00006 0.00011 -0.00019 0.00016 -0.00005 -0.00011 -0.00019 -0.00012 0.00029 0.00000 -0.00025 -0.00003 0.00008 -0.00002 0.00023 -0.00027 0.00043 -0.00023 0.00034 -0.00010 -0.00017 0.00003 -0.00014 -0.00010 0.00003 0.00023 -0.00004 -0.00001 -0.00022 -0.00014 0.00014 0.00014 0.00011 0.00126 0.00156 0.00146 -0.00029 -0.00050 -0.00049 -0.00024 -0.00045 -0.00043 -0.00024 -0.00045 -0.00044 0.00115 0.00157 0.00130 0.00172 0.00097 0.00139 0.00272 0.00266 0.00276 0.00263 0.00257 0.00267 0.00291 0.00285 0.00295 -0.00017 -0.00049 -0.00032 -0.00001 -0.00033 -0.00016 -0.00004 -0.00036 -0.00019 -0.00101 -0.00097 -0.00076 -0.00072 -0.00068 -0.00047 -0.00078 -0.00074 -0.00053 0.00124 0.00182 0.00172 0.00081 0.00139 0.00129 -0.00280 -0.00283 -0.00274 -0.00344 -0.00347 -0.00337 -0.00339 -0.00342 -0.00332 0.00008 -0.00012 0.00008 0.00013 -0.00028 0.00009 -0.00007 -0.00031 -0.00012 0.00002 0.00001 -0.00007 -0.00024 -0.00001 -0.00003 0.00003 -0.00014 0.00004 0.00012 -0.00003 -0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00016 -0.00001 -0.00013 -0.00011 0.00027 0.00011 -0.00015 -0.00002 -0.00020 0.00019 -0.00032 0.00022 0.00016 -0.00011 -0.00014 0.00018 -0.00016 0.00024 -0.00001 0.00005 0.00008 -0.00011 0.00028 0.00001 0.00007 -0.00012 -0.00022 -0.00004 0.00016 -0.00002 -0.00001 -0.00009 0.00037 -0.00047 -0.00002 0.00004 0.00017 -0.00006 -0.00015 0.00000 -0.00029 0.00027 0.00019 -0.00014 0.00008 -0.00011 0.00131 0.00077 0.00094 0.00058 0.00108 0.00093 0.00083 0.00134 0.00118 0.00051 0.00102 0.00087 -0.00020 -0.00109 -0.00023 -0.00111 -0.00027 -0.00116 0.00184 0.00188 0.00188 0.00193 0.00197 0.00197 0.00213 0.00218 0.00218 0.00077 0.00113 0.00113 0.00039 0.00076 0.00075 0.00057 0.00094 0.00093 0.00024 0.00029 0.00015 -0.00012 -0.00007 -0.00021 -0.00009 -0.00004 -0.00018 -0.00143 -0.00145 -0.00200 -0.00053 -0.00055 -0.00110 -0.00319 -0.00300 -0.00315 -0.00321 -0.00302 -0.00317 -0.00280 -0.00261 -0.00276 0.00020 -0.00006 0.00024 0.00029 -0.00049 -0.00009 -0.00004 -0.00012 -0.00010 -0.00010 0.00001 0.00003 -0.00019 -0.00001 -0.00007 -0.00004 -0.00004 -0.00011 0.00020 -0.00006 0.00001 -0.00001 -0.00008 -0.00003 -0.00002 -0.00014 -0.00008 -0.00030 -0.00026 0.00045 0.00017 0.00000 -0.00003 -0.00015 0.00009 -0.00010 0.00012 0.00009 -0.00005 -0.00003 0.00000 0.00000 0.00019 -0.00012 -0.00013 -0.00004 0.00019 0.00028 -0.00024 0.00004 -0.00004 -0.00024 0.00019 -0.00011 0.00041 -0.00024 0.00026 0.00026 -0.00063 0.00001 -0.00010 0.00007 -0.00003 0.00008 -0.00004 -0.00030 0.00005 0.00004 0.00000 0.00022 0.00000 0.00257 0.00233 0.00240 0.00028 0.00058 0.00044 0.00059 0.00089 0.00075 0.00027 0.00057 0.00043 0.00095 0.00049 0.00107 0.00061 0.00069 0.00023 0.00455 0.00453 0.00464 0.00455 0.00454 0.00464 0.00504 0.00502 0.00513 0.00060 0.00064 0.00080 0.00038 0.00043 0.00059 0.00053 0.00058 0.00074 -0.00077 -0.00068 -0.00061 -0.00084 -0.00075 -0.00068 -0.00087 -0.00078 -0.00071 -0.00019 0.00037 -0.00028 0.00028 0.00084 0.00019 -0.00599 -0.00583 -0.00589 -0.00665 -0.00648 -0.00654 -0.00619 -0.00602 -0.00608 2.79761 1.87252 2.38403 2.97579 2.91513 2.91667 2.10010 2.90424 2.10460 2.91443 2.09138 2.08989 2.88324 2.08372 2.09000 2.08628 2.90528 2.10008 2.09866 2.08805 2.09195 2.08531 2.08564 2.08581 2.08758 1.90421 1.93505 1.93495 1.85068 1.94682 1.88704 1.90595 1.94596 1.84856 1.90379 2.00351 1.85399 1.90689 1.96287 1.89175 1.90327 1.91726 1.92699 1.85841 2.11091 2.13327 2.03868 1.93372 1.93555 1.93499 1.90177 1.86824 1.88760 1.99296 1.87851 1.86031 1.93532 1.95363 1.83406 1.93584 1.94072 1.92730 1.87986 1.89111 1.88721 1.93890 1.93356 1.93200 1.86770 1.89678 1.89297 1.17088 -2.92162 -0.87114 1.25560 -0.84636 -2.95558 -2.85525 1.32598 -0.78324 -0.78857 -2.89053 1.28344 1.70770 -1.40693 -0.45788 2.71069 -2.55373 0.61483 -1.20465 0.90959 3.00679 0.96098 3.07522 -1.11077 3.04567 -1.12328 0.97392 1.19775 -0.92541 -2.94185 -2.93057 1.22946 -0.78698 -0.85066 -2.97381 1.29293 -3.10326 1.08847 -1.00654 -0.99469 -3.08615 1.10203 1.04973 -1.04172 -3.13674 -0.04498 2.11157 -2.21147 3.06927 -1.05736 0.90278 1.03010 -1.04339 3.13912 -1.09551 3.11419 1.01352 -3.13747 1.07222 -1.02845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000028 0.009199 0.002252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.327012e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 4 23 6 4 6 7 11 5 12 9 13 14 8 15 16 17 10 18 19 20 21 22 24 25 26 1.4803 0.9909 1.2614 1.5746 1.5429 1.5435 1.1113 1.5369 1.1138 1.5423 1.1067 1.1059 1.5258 1.1027 1.106 1.104 1.5374 1.1114 1.1105 1.105 1.107 1.1035 1.1037 1.1038 1.1047 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 9 9 13 2 2 3 3 3 3 15 15 16 6 6 6 10 10 18 5 5 5 20 20 21 8 8 8 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 11 7 11 11 3 5 12 5 12 12 9 13 14 13 14 14 3 8 8 15 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 109.1114 110.8748 110.8818 106.051 111.5186 108.1096 109.2033 111.4973 105.9237 109.074 114.7984 106.2192 109.2514 112.4672 108.3912 109.0493 109.8509 110.3976 106.4861 120.954 122.2297 116.7968 110.7776 110.9123 110.8641 108.9657 107.0561 108.1407 114.1945 107.6074 106.6015 110.8708 111.9197 105.1201 110.915 111.2005 110.422 107.7097 108.3477 108.1311 111.1082 110.7822 110.6931 107.0115 108.6648 108.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 6 6 6 7 7 7 11 11 11 4 4 7 7 11 11 4 4 4 6 6 6 11 11 11 1 1 1 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 3 3 3 6 6 6 18 18 18 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 12 1 5 12 1 5 12 1 5 12 2 8 2 8 2 8 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 20 21 22 20 21 22 20 21 22 10 18 19 10 18 19 24 25 26 24 25 26 24 25 66.9391 -167.53 -50.0499 71.9246 -48.526 -169.3672 -163.6276 75.9219 -44.9193 -45.1975 -165.6481 73.5107 97.7896 -80.6388 -26.2957 155.2759 -146.3579 35.2138 -69.2823 51.8556 172.0103 54.7991 175.937 -63.9083 174.2149 -64.6472 55.5075 68.5917 -53.059 -168.6019 -167.9309 70.4185 -45.1245 -48.7695 -170.4202 74.0369 -177.7597 62.4038 -57.6354 -56.9436 -176.7801 63.1807 60.1948 -59.6417 -179.6809 -2.5662 120.9627 -126.6921 175.8405 -60.6306 51.7146 59.3635 -59.4482 180.1955 -62.3868 178.8015 58.4451 -179.4092 61.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.938047 0.000000 2.427420 2.417140 0.000000 1.425412 3.315200 1.542418 0.000000 2.432361 3.285667 2.558031 1.535653 0.000000 2.993441 1.230782 1.530440 2.560760 3.065092 0.000000 3.785834 2.770707 1.527978 2.547373 3.081896 2.477743 0.000000 3.193741 2.411774 2.587444 3.407513 4.142176 1.520125 3.800714 0.000000 2.933933 4.727051 3.920711 2.546867 1.523667 4.476844 4.478068 5.341129 0.000000 4.680083 2.840784 3.865485 4.837685 5.374183 2.528585 4.784329 1.517821 6.614930 0.000000 2.634312 3.211017 1.097397 2.161682 3.492863 2.131829 2.129705 2.624136 4.703362 3.913016 0.000000 2.033180 4.248687 2.163228 1.097141 2.152671 3.494012 2.759776 4.327730 2.770402 5.778998 2.486259 0.000000 2.714418 2.721304 2.814047 2.172783 1.095850 2.726516 3.474157 3.710864 2.121634 4.762446 3.798370 3.065910 0.000000 3.380591 3.378544 2.805040 2.179804 1.094232 3.409182 2.738795 4.727175 2.133970 5.848670 3.807447 2.510775 1.769133 0.000000 4.209872 2.574477 2.200362 2.890187 2.841372 2.743417 1.094426 4.235093 4.239758 5.089716 3.069335 3.215249 3.120359 2.212548 0.000000 4.050884 3.839814 2.172412 2.764110 3.398095 3.445665 1.095109 4.663480 4.569371 5.756042 2.499882 2.523570 4.063115 2.967062 1.772882 0.000000 4.581167 2.926238 2.167560 3.495122 4.101476 2.723331 1.096254 3.883843 5.540834 4.601200 2.428098 3.736673 4.342282 3.763087 1.758771 1.768290 0.000000 3.260427 3.223932 2.649949 3.553575 4.620071 2.144420 3.878490 1.094834 5.779973 2.132762 2.223368 4.273984 4.414607 5.194836 4.558735 4.579572 3.866495 0.000000 2.765670 2.946566 3.036545 3.358180 3.972309 2.132037 4.418451 1.094416 4.932813 2.156101 3.163361 4.331662 3.457908 4.758128 4.768120 5.207279 4.712076 1.774047 0.000000 3.941777 5.100443 4.714445 3.491845 2.161085 5.093465 5.092606 6.036707 1.094730 7.179996 5.601597 3.760740 2.455031 2.438800 4.635825 5.234540 6.133895 6.601424 5.623269 0.000000 3.282522 5.447932 4.233243 2.798940 2.170132 5.093012 4.638770 5.987973 1.094652 7.349072 4.888274 2.573361 3.046799 2.505555 4.504708 4.466477 5.732298 6.267256 5.651907 1.771998 0.000000 2.652072 5.054366 4.260822 2.831759 2.175976 4.669517 5.116633 5.238337 1.094474 6.522063 4.914535 3.166516 2.465722 3.057889 5.007637 5.275985 6.135224 5.664655 4.629891 1.769322 1.775284 0.000000 0.972379 4.361914 2.555120 1.953222 3.268220 3.250840 3.944190 3.198711 3.810425 4.697706 2.335196 2.267574 3.600723 4.104963 4.584544 4.119281 4.603873 2.936578 2.899780 4.854707 3.991662 3.534054 0.000000 5.300675 2.945343 4.001842 5.228952 5.812215 2.775364 4.623766 2.165977 7.174949 1.095001 3.981273 6.083396 5.289144 6.116045 4.960797 5.600765 4.197704 2.499777 3.071203 7.735644 7.841450 7.217543 5.252378 0.000000 5.034495 2.709340 4.311698 5.140677 5.367942 2.813309 5.142685 2.167348 6.562142 1.094953 4.601230 6.165964 4.578761 5.815276 5.222458 6.179490 5.041171 3.055180 2.499551 6.975701 7.408748 6.476569 5.244718 1.769121 0.000000 5.160667 3.911241 4.683528 5.556921 6.199458 3.474758 5.719609 2.159102 7.335367 1.094298 4.557029 6.466477 5.596510 6.774183 6.110391 6.631360 5.526213 2.451236 2.506880 7.946137 8.060777 7.109534 5.057763 1.775368 1.772508 0.000000 1.8726781 0.8007803 0.7219047 -9.89615 -9.88526 -9.88375 -9.87823 -9.86972 -0.96680 -0.95295 -0.74074 -0.70803 -0.68852 -0.61273 -0.60000 -0.54983 -0.52469 -0.48875 -0.44926 -0.43740 -0.42673 -0.39972 -0.38419 -0.37450 -0.37168 -0.36257 -0.34370 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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 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 -18.76211 -18.75340 -9.98049 -9.95447 -9.90935 -9.89615 -9.88526 -9.88375 -9.87823 -9.86972 -0.96680 -0.95295 -0.74074 -0.70803 -0.68852 -0.61273 -0.60000 -0.54983 -0.52469 -0.48875 -0.44926 -0.43740 -0.42673 -0.39972 -0.38419 -0.37450 -0.37168 -0.36257 -0.34370 -0.33021 -0.32368 -0.31561 -0.31311 -0.30645 -0.29812 -0.29586 -0.28548 -0.26855 -0.22538 -0.19533 -0.05995 0.04054 0.07639 0.09896 0.10219 0.11267 0.12440 0.13621 0.13918 0.14321 0.15667 0.15739 0.16908 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-0.03384 0.05570 -0.04098 0.06782 -0.11881 0.02217 0.04768 -0.10960 0.15624 0.06258 0.08354 0.05965 0.00193 0.00435 -0.00276 -0.00550 0.02988 0.01140 0.01342 -0.01558 -0.00698 0.00352 0.01869 -0.00360 -0.00797 0.03566 0.00810 0.01751 0.04359 -0.00786 0.05806 0.02229 0.09339 -0.03947 -0.02646 -0.04031 -0.09286 0.00130 0.01669 -0.00193 -0.03199 -0.04220 -0.02543 -0.01467 0.00975 -0.00896 0.06039 -0.00453 0.08252 -0.05047 -0.01464 0.05014 0.01138 -0.03136 0.04056 -0.05541 0.01224 -0.02517 -0.05399 -0.00229 -0.03971 -0.02342 0.01507 0.02518 0.07534 0.02012 -0.03695 0.00540 -0.02618 -0.08706 -0.05517 0.00238 0.01836 -0.17736 -0.11408 0.12541 -0.19579 0.14387 -0.05379 -0.11562 0.07269 0.03090 0.30001 -0.18691 -0.07356 -0.17564 -1.15820 0.34337 0.31385 -0.00282 -0.25903 -0.04080 0.25944 -0.23079 0.46811 -0.04383 0.21016 0.01242 0.00741 0.01071 -0.00938 0.00900 0.01043 0.00297 -0.00212 -0.00113 0.00264 0.00026 0.00011 -0.00007 -0.00033 0.00026 0.00011 0.00100 -0.00057 0.00041 0.00035 0.00319 0.00021 0.00981 -0.00467 -0.00739 -0.00137 0.00299 0.00565 0.02156 0.01817 0.00422 -0.00079 -0.01634 0.00437 0.01647 -0.01400 0.03168 -0.02617 0.04258 -0.08196 0.01857 0.04189 -0.09848 0.12900 0.04216 0.07553 0.05782 0.00553 -0.00253 -0.00751 -0.00133 0.01314 -0.01338 0.10051 -0.20854 -0.18086 0.08171 -0.20797 -0.20739 0.15572 0.04705 -0.21625 0.65087 0.28201 -0.17018 0.75176 0.02062 1.33411 -0.68941 -0.39416 -0.31167 -1.15318 -0.07738 0.24728 -0.17164 0.09132 -0.18491 -0.62032 0.10813 -0.03482 0.00606 0.19751 -0.21862 0.44837 -0.53400 -0.07151 0.51767 0.39739 -0.46979 0.42842 -0.70456 0.45546 -0.24319 -0.79225 0.02901 -0.29417 -0.33651 0.30799 0.23548 0.81153 -0.62219 -0.68368 0.27882 0.26833 -0.02986 -0.08097 -0.04829 -0.25018 0.00507 0.56296 -0.93393 0.62269 -0.64227 0.05536 0.46238 -0.19950 -0.19919 -0.52911 0.34985 0.27063 0.35318 2.30332 -0.64347 -0.52183 0.24607 0.54819 0.11722 -0.21566 0.56570 -0.27814 -0.31751 0.24792 0.20729 0.05275 -0.04599 0.02781 -0.05772 -0.07429 -0.03657 0.05794 0.01209 -0.08245 0.01496 0.02143 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85953 0.93987 0.91153 1.31199 1.07176 1.08723 0.49048 0.33187 0.29163 1.13249 0.85917 0.97422 0.85867 1.18562 1.12977 1.07391 0.39872 0.35687 0.22402 1.17428 0.81397 0.72696 0.59211 0.87699 0.87971 0.89623 0.06557 0.07982 0.11936 1.17442 0.81407 0.74453 0.54979 0.89718 0.72780 0.93230 0.03233 -0.00798 0.18433 1.17422 0.81421 0.72624 0.60379 0.89488 0.92343 0.87202 0.10108 0.17479 0.11663 1.17465 0.81378 0.79360 0.35666 0.82299 0.79624 0.83315 0.08026 0.06437 0.02387 1.17420 0.81430 0.72348 0.70124 0.92687 0.85932 0.94243 0.24269 0.13414 0.24386 1.17422 0.81416 0.72902 0.61526 0.88210 0.90884 0.91354 0.08724 0.19035 0.18365 1.17420 0.81433 0.72449 0.68155 0.88038 0.92384 0.92206 0.15353 0.22002 0.21163 1.17420 0.81436 0.72552 0.67468 0.86889 0.92846 0.93043 0.14159 0.21553 0.21325 0.52127 0.26445 0.52422 0.27905 0.51658 0.24690 0.51812 0.26098 0.51137 0.23273 0.51516 0.27034 0.51394 0.26287 0.51851 0.27304 0.50887 0.22524 0.51549 0.26842 0.51607 0.28454 0.51276 0.24117 0.49964 0.16254 0.51411 0.26925 0.51170 0.24653 0.51510 0.26895 0.1429 0.0863 -3.3158 3.3200 -63.0997 -64.9872 -60.8947 4.7452 3.4139 -1.5302 -0.1059 -1.9933 2.0992 4.7452 3.4139 -1.5302 -9.0673 2.9670 -12.2134 -6.9471 2.9882 -3.0421 6.5194 -8.8447 -1.4323 2.2015 -1594.8912 -541.9241 -312.3929 1.3433 -9.5503 -5.0522 11.3303 -12.7228 19.8755 -353.4824 -317.0492 -139.3891 -4.6151 0.5697 -0.3177 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164217 0.000000 2.525658 2.444147 0.000000 1.480326 3.368070 1.574565 0.000000 2.408715 3.315227 2.621337 1.536925 0.000000 3.139279 1.261448 1.542882 2.567302 3.004638 0.000000 3.860334 2.837723 1.543484 2.567902 3.273643 2.551439 0.000000 3.214241 2.443866 2.613689 3.340954 3.888941 1.525846 3.910556 0.000000 2.998326 4.837273 3.978021 2.559795 1.542302 4.514687 4.531577 5.233934 0.000000 4.502695 2.849019 3.980829 4.651301 4.828328 2.571916 5.097825 1.537430 6.140463 0.000000 2.615704 3.259723 1.111346 2.163794 3.515327 2.163686 2.178499 2.693864 4.721816 4.192001 0.000000 2.123534 4.231688 2.167803 1.113759 2.175174 3.490511 2.640534 4.338864 2.716476 5.712286 2.538685 0.000000 2.566457 2.982897 2.936751 2.158756 1.106706 2.750646 3.836864 3.362900 2.182363 4.039582 3.800238 3.076297 0.000000 3.368248 3.032626 2.751761 2.166720 1.105910 3.089139 2.885841 4.288691 2.188761 5.131266 3.801358 2.593152 1.772706 0.000000 4.304807 2.597193 2.192192 2.895421 3.049637 2.769466 1.102663 4.276545 4.297402 5.244349 3.099703 3.056539 3.588946 2.326066 0.000000 4.044825 3.909291 2.196424 2.757108 3.596036 3.515257 1.106014 4.765991 4.565730 6.064257 2.558874 2.359295 4.384877 3.268704 1.797735 0.000000 4.676220 3.020435 2.194321 3.531870 4.288818 2.843431 1.104034 4.092275 5.611354 5.176273 2.497949 3.648566 4.714189 3.871788 1.774511 1.789561 0.000000 3.625510 3.138311 2.851168 3.812336 4.673618 2.142262 4.064685 1.111375 6.001878 2.194608 2.508434 4.652358 4.314140 5.058110 4.656009 4.838206 4.035728 0.000000 2.404946 3.155588 2.767313 2.964090 3.537540 2.128274 4.258180 1.110459 4.669310 2.207141 2.791317 3.975207 2.994936 4.202278 4.652321 4.947393 4.660808 1.764116 0.000000 3.954895 5.203705 4.801530 3.518994 2.194633 5.106125 5.260494 5.835801 1.104978 6.526674 5.644993 3.758404 2.514911 2.543398 4.828520 5.380470 6.315120 6.714075 5.321794 0.000000 3.489698 5.410273 4.244282 2.850452 2.199779 5.074370 4.516756 5.935792 1.107009 6.976606 4.928926 2.554807 3.109539 2.545236 4.315166 4.294202 5.620690 6.588538 5.420131 1.786236 0.000000 2.659754 5.368863 4.328608 2.799611 2.187266 4.847265 5.150021 5.269258 1.103503 6.192256 4.879662 2.998659 2.546798 3.104324 5.095180 5.165376 6.203609 5.992771 4.505615 1.790629 1.789828 0.000000 0.990928 4.729184 2.760652 2.033186 3.274194 3.581039 4.050512 3.526580 3.801246 4.928439 2.446458 2.328591 3.527525 4.143830 4.704333 4.090743 4.755366 3.637677 2.761158 4.822025 4.100573 3.408621 0.000000 5.331977 2.802307 4.318388 5.256849 5.440423 2.844588 5.174572 2.191818 6.852976 1.103712 4.542053 6.264614 4.728914 5.545936 5.273850 6.213426 5.044078 2.565199 3.124539 7.213683 7.626790 7.032550 5.716046 0.000000 4.590224 2.829521 4.272150 4.683627 4.505674 2.840237 5.340429 2.187752 5.723925 1.103780 4.712158 5.786796 3.565639 4.784942 5.283220 6.311532 5.570572 3.113170 2.571636 5.940133 6.647948 5.816545 5.203553 1.774639 0.000000 4.939449 3.940850 4.793799 5.364386 5.629375 3.521415 6.021721 2.187323 6.830114 1.104709 4.822361 6.414803 4.806297 6.063572 6.261624 6.932178 6.084085 2.534343 2.550631 7.234966 7.700922 6.725855 5.261559 1.794150 1.791895 0.000000 1.5970546 0.8500669 0.7403242 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4134 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.32D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.949105831563 -464.064127722557 -0.115021890994 -464.190343432453 -0.126215709896 -463.518944693172 0.671398739281 -464.197050076152 -0.678105382980 -464.271292621830 -0.074242545678 -464.271454093636 -0.000161471805 -464.271533859220 -0.000079765584 -464.271536396563 -0.000002537343 -464.271667998277 -0.000131601714 -464.271668138501 -0.000000140224 -464.271668088348 0.000000050153 -464.271668192818 -0.000000104470 -464.271668197089 -0.000000004271 -464.271668197126 -0.000000000037 -464.271668197134 -0.000000000008 -464.271668197131 0.000000000003 -464.271668197 17 4.625358419673e+02 -2.239479894997e+03 7.345758218817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62214225e-02 3.39633604e-02 -1.30453839e+00 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001751909 -0.031228465 0.012769623 -0.005147758 0.016699060 0.036833558 -0.002688083 0.014836842 0.005107866 0.002770116 0.020036084 0.011402693 0.000779086 -0.011491804 -0.000969546 0.004134269 -0.021036208 -0.032698759 0.002612420 0.008346782 -0.003318227 -0.004157466 0.005568354 -0.000209669 0.004248104 -0.003063825 -0.000524964 -0.006286262 -0.002703952 0.006566489 -0.000580957 -0.004083877 -0.008447048 0.006551949 0.012194135 -0.005399082 -0.007921249 0.001150347 0.002868049 -0.003254184 0.007074393 -0.001484644 0.000190519 -0.001579963 0.004832137 0.005444888 0.002885493 -0.004685036 -0.004298055 0.003472113 -0.001130093 0.003829761 -0.002517183 -0.008146430 0.006496491 -0.007142258 -0.000731701 0.003625406 0.000852400 0.006064853 0.006671549 0.001238100 -0.004733765 -0.000681506 -0.005207195 -0.002302060 -0.005491385 -0.005092528 -0.014468655 -0.003655683 0.005032869 -0.000411776 -0.000342347 0.000628627 0.005389006 -0.004601533 -0.004868340 -0.002172820 0.036833558 0.009330381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.283427498195 -464.283461252243 -0.000033754048 -464.283460151369 0.000001100874 -464.283461552174 -0.000001400805 -464.283461586966 -0.000000034793 -464.283461592321 -0.000000005355 -464.283461592678 -0.000000000357 -464.283461592727 -0.000000000049 -464.283461592726 0.000000000001 -464.283461593 9 4.618991635868e+02 -2.227438871941e+03 7.290186704368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 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 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 -18.768392 -18.749952 -9.981068 -9.961813 -9.916874 -9.898692 -9.892059 -9.889054 -9.878762 -9.877740 -0.945491 -0.934392 -0.736392 -0.699396 -0.684089 -0.611342 -0.596786 -0.548649 -0.523174 -0.479347 -0.447674 -0.428772 -0.420897 -0.390177 -0.377400 -0.369772 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85946 0.94404 0.92680 1.34127 1.06064 1.03083 0.53668 0.36149 0.25905 1.13254 0.85913 0.97529 0.87472 1.18284 1.13311 1.05006 0.40574 0.34865 0.25987 1.17433 0.81400 0.72413 0.60533 0.86016 0.87224 0.89228 0.05436 0.04386 0.13818 1.17453 0.81404 0.74373 0.57358 0.88911 0.71721 0.90495 0.08443 0.01016 0.14407 1.17426 0.81421 0.72600 0.61713 0.88927 0.92390 0.85704 0.09560 0.18199 0.09283 1.17471 0.81377 0.79311 0.38770 0.81418 0.81132 0.80053 0.07695 0.06365 0.03314 1.17423 0.81433 0.72272 0.70745 0.91736 0.85619 0.93749 0.23135 0.13720 0.23435 1.17425 0.81416 0.72518 0.64065 0.89538 0.89094 0.89763 0.12563 0.16864 0.16983 1.17424 0.81435 0.72373 0.69427 0.86603 0.91884 0.92014 0.14443 0.21985 0.22933 1.17424 0.81439 0.72468 0.68294 0.89071 0.92089 0.89676 0.18786 0.21515 0.16939 0.51373 0.28304 0.51611 0.29354 0.51139 0.26466 0.51230 0.26954 0.50753 0.24716 0.51057 0.28394 0.50978 0.26388 0.50735 0.27307 0.50137 0.22240 0.51093 0.27085 0.51095 0.29086 0.50878 0.24822 0.49051 0.17410 0.50901 0.26330 0.50894 0.26322 0.51077 0.28043 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.452632 -0.221949 -0.178873 -0.055813 -0.372238 0.230950 -0.732684 -0.502292 -0.705213 -0.677013 0.203231 0.190349 0.223946 0.218165 0.245310 0.205487 0.226337 0.219575 0.276230 0.218222 0.198192 0.243001 0.335389 0.227687 0.227836 0.208799 0.00000 3.85568263e-01 -1.29873789e-01 -1.33132194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9800 -0.3301 -3.3839 3.5384 -62.9373 -66.5897 -59.0483 4.5755 2.5187 -2.1579 -0.0788 -3.7313 3.8101 4.5755 2.5187 -2.1579 -0.5144 -6.1470 -7.4014 -0.2709 -3.4749 -4.6222 9.4055 -12.7296 -2.0597 4.4470 -1429.6389 -626.3588 -352.4272 6.7003 2.8831 0.7175 39.4191 -3.6777 54.6904 -344.3785 -299.2879 -160.5151 6.4698 5.7106 -3.8572 0 -464.2834616 3.079E-9 6.773E-5 -0.0586209,-2.7741287,2.8327496,3.4017866,1.8726076,-1.6043824 C01 [X(C8H16O2)] 0.3855683 -0.1298738 -1.3313219 @ -0.000016310 -0.000080332 -0.000063516 -0.000045640 0.000103712 0.000104758 -0.000253725 0.000058029 0.000051081 0.000147191 0.000049697 0.000033738 -0.000005595 0.000054631 -0.000050855 0.000156545 -0.000244658 -0.000141866 0.000045935 -0.000019111 -0.000026119 -0.000140739 0.000226676 0.000084663 -0.000015682 -0.000011755 -0.000008070 0.000014032 -0.000018880 -0.000027174 0.000032124 0.000019865 0.000013652 -0.000035538 -0.000028212 0.000026707 0.000004991 -0.000009339 -0.000002616 -0.000016184 -0.000028615 0.000000440 0.000004389 0.000019745 -0.000001525 -0.000024537 0.000001843 0.000014971 -0.000000769 0.000018880 0.000034864 0.000036158 -0.000088269 -0.000006937 0.000077094 -0.000021956 -0.000059890 0.000007355 -0.000009921 -0.000028299 0.000001807 -0.000007054 -0.000003463 0.000012152 -0.000006355 -0.000004438 0.000000059 0.000014989 0.000045703 0.000039649 0.000002264 0.000019567 -0.000016415 -0.000017862 -0.000007074 -0.000008345 0.000021987 0.000001697 128.08440000000002 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000155663 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8679.inp" -scrdir="/scratch/" chk=000155663-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 000155663 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000295 0.000088 0.046775 0.016071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.568963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.2375783837 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164217 0.000000 2.525659 2.444147 0.000000 1.480327 3.368069 1.574565 0.000000 2.408716 3.315227 2.621337 1.536925 0.000000 3.139279 1.261448 1.542882 2.567302 3.004638 0.000000 3.860334 2.837723 1.543483 2.567902 3.273642 2.551439 0.000000 3.214241 2.443866 2.613690 3.340954 3.888941 1.525846 3.910556 0.000000 2.998326 4.837273 3.978022 2.559795 1.542303 4.514688 4.531576 5.233934 0.000000 4.502695 2.849018 3.980829 4.651301 4.828327 2.571916 5.097825 1.537430 6.140463 0.000000 2.615704 3.259722 1.111346 2.163795 3.515327 2.163686 2.178499 2.693864 4.721817 4.192001 0.000000 2.123534 4.231688 2.167803 1.113759 2.175174 3.490512 2.640534 4.338865 2.716476 5.712286 2.538685 0.000000 2.566457 2.982897 2.936751 2.158756 1.106706 2.750646 3.836863 3.362900 2.182363 4.039581 3.800238 3.076297 0.000000 3.368248 3.032627 2.751761 2.166720 1.105909 3.089139 2.885842 4.288691 2.188761 5.131266 3.801359 2.593152 1.772706 0.000000 4.304807 2.597192 2.192192 2.895421 3.049636 2.769466 1.102663 4.276544 4.297402 5.244348 3.099702 3.056539 3.588946 2.326066 0.000000 4.044825 3.909291 2.196424 2.757108 3.596036 3.515258 1.106014 4.765992 4.565730 6.064257 2.558874 2.359295 4.384878 3.268704 1.797736 0.000000 4.676220 3.020435 2.194321 3.531871 4.288818 2.843431 1.104035 4.092275 5.611354 5.176273 2.497949 3.648567 4.714189 3.871789 1.774511 1.789561 0.000000 3.625510 3.138310 2.851168 3.812336 4.673618 2.142262 4.064684 1.111375 6.001879 2.194609 2.508434 4.652358 4.314140 5.058110 4.656009 4.838207 4.035728 0.000000 2.404946 3.155587 2.767313 2.964089 3.537539 2.128273 4.258180 1.110459 4.669310 2.207141 2.791318 3.975207 2.994935 4.202278 4.652320 4.947393 4.660808 1.764116 0.000000 3.954895 5.203705 4.801530 3.518994 2.194633 5.106126 5.260494 5.835802 1.104977 6.526674 5.644994 3.758404 2.514911 2.543397 4.828519 5.380470 6.315120 6.714075 5.321794 0.000000 3.489698 5.410273 4.244282 2.850452 2.199779 5.074370 4.516755 5.935792 1.107008 6.976605 4.928926 2.554806 3.109539 2.545236 4.315166 4.294202 5.620690 6.588538 5.420130 1.786235 0.000000 2.659753 5.368863 4.328607 2.799610 2.187266 4.847264 5.150020 5.269258 1.103503 6.192255 4.879661 2.998658 2.546797 3.104324 5.095179 5.165375 6.203608 5.992770 4.505614 1.790629 1.789827 0.000000 0.990927 4.729184 2.760653 2.033186 3.274194 3.581039 4.050512 3.526580 3.801247 4.928439 2.446458 2.328591 3.527524 4.143830 4.704332 4.090743 4.755366 3.637677 2.761158 4.822025 4.100573 3.408621 0.000000 5.331978 2.802308 4.318389 5.256850 5.440423 2.844588 5.174572 2.191819 6.852977 1.103712 4.542053 6.264614 4.728915 5.545936 5.273850 6.213427 5.044079 2.565199 3.124539 7.213683 7.626790 7.032550 5.716046 0.000000 4.590224 2.829521 4.272150 4.683627 4.505674 2.840237 5.340429 2.187752 5.723925 1.103779 4.712158 5.786796 3.565639 4.784942 5.283220 6.311532 5.570572 3.113170 2.571636 5.940133 6.647948 5.816544 5.203553 1.774639 0.000000 4.939449 3.940850 4.793799 5.364386 5.629375 3.521415 6.021721 2.187323 6.830114 1.104709 4.822360 6.414803 4.806296 6.063572 6.261623 6.932179 6.084085 2.534343 2.550630 7.234967 7.700922 6.725854 5.261558 1.794150 1.791896 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,5,8,3,4,6,1,2/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s8;s3;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5970546 0.8500669 0.7403242 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= 4278 NPrTT= 21168 LenC2= 4134 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.32D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.973215518166 -464.080585973004 -0.107370454838 -464.183289970313 -0.102703997310 -463.482814169152 0.700475801161 -464.210169215645 -0.727355046492 -464.282698153287 -0.072528937643 -464.283255723788 -0.000557570501 -464.283374390286 -0.000118666498 -464.283382476747 -0.000008086461 -464.283500114737 -0.000117637990 -464.283499951569 0.000000163168 -464.283500234679 -0.000000283110 -464.283500260931 -0.000000026251 -464.283500267670 -0.000000006740 -464.283500267757 -0.000000000087 -464.283500267761 -0.000000000004 -464.283500267757 0.000000000003 -464.283500268 17 4.618990061185e+02 -2.227438628184e+03 7.290185434140e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 9.72D+01 3.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 2.15D+01 1.11D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.87D-02 1.60D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 7.29D-06 3.19D-04. 31 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 3.38D-10 1.82D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 9.15D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.53D-15 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.954 -2.824 89.488 -0.463 -2.245 88.024 137.775 -1.323 140.030 -7.704 -14.564 163.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.300S 2017-08-31T17:51:05.000+02:00 -18.76839 -18.74996 -9.98108 -9.96181 -9.91688 -9.89870 -9.89206 -9.88906 -9.87876 -9.87774 -0.94550 -0.93439 -0.73639 -0.69940 -0.68409 -0.61134 -0.59679 -0.54865 -0.52318 -0.47935 -0.44768 -0.42877 -0.42090 -0.39018 -0.37740 -0.36977 -0.36610 -0.35545 -0.34342 -0.32759 -0.32058 -0.31092 -0.30912 -0.30614 -0.29920 -0.29135 -0.28927 -0.27497 -0.22823 -0.19360 -0.05940 0.03327 0.07346 0.08876 0.09888 0.10291 0.12064 0.12651 0.13531 0.13891 0.14789 0.15167 0.16829 0.16994 0.17728 0.17927 0.18587 0.18682 0.19592 0.19989 0.20367 0.21654 0.22383 0.23410 0.23833 0.25163 0.27308 0.27915 0.28496 0.29993 0.30852 0.31091 0.32270 0.33574 0.35454 0.37798 0.38946 0.39403 0.41722 0.42636 0.45167 0.46713 0.48058 0.48381 0.49207 0.53067 0.54007 0.54611 0.61635 0.63067 0.67757 0.70737 0.74279 0.80613 0.80916 0.85036 0.87133 0.88959 0.90974 0.91397 0.94326 0.97533 1.00756 1.02670 1.03508 1.05706 1.07260 1.09048 1.09480 1.10090 1.11749 1.13280 1.14499 1.18945 1.20324 1.23143 1.28503 1.33398 1.36685 1.41506 1.67860 1.74597 22.41436 22.53841 22.57613 22.59294 22.63538 22.66405 22.67480 22.68386 41.50011 41.56725 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.452609 -0.221961 -0.178714 -0.055929 -0.372264 0.230893 -0.732853 -0.502395 -0.705242 -0.676882 0.203243 0.190392 0.223972 0.218169 0.245348 0.205516 0.226361 0.219618 0.276236 0.218228 0.198209 0.243024 0.335391 0.227660 0.227805 0.208785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.117218 -0.221961 0.024529 0.134464 0.069877 0.230893 -0.055628 -0.006541 -0.045782 -0.012631 0.00000 -4.07387377e-01 1.85930120e-01 1.31809937e+00 9.89544649e+01 -2.82395722e+00 8.94875419e+01 -4.63030042e-01 -2.24488956e+00 8.80239762e+01 -0.0004 -0.0004 -0.0003 4.3182 10.5478 13.1960 38.2111 68.5368 83.4113 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 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 37.9822 68.4817 83.4109 95.3597 141.8921 174.7706 185.4514 194.0283 216.6565 251.1130 267.6717 296.6315 315.1780 342.6642 408.7135 446.1061 493.9954 589.1227 640.5170 743.6809 763.0573 803.1749 859.0746 920.2831 930.4572 973.4562 1004.6182 1020.7300 1049.0949 1050.3694 1085.9167 1096.5617 1106.0173 1111.4184 1142.7119 1203.5689 1224.4868 1248.1941 1282.6967 1296.6428 1321.3384 1336.9299 1355.1385 1384.2382 1389.9996 1395.8579 1398.9303 1441.4084 1447.9900 1464.4743 1469.2391 1476.9253 1477.8773 1483.2340 1488.4227 1623.9250 2934.6612 2953.8884 2965.1392 2979.4734 2989.9370 2995.2873 2999.4064 3000.8092 3052.0626 3073.8409 3081.8184 3091.5060 3095.2389 3095.7136 3101.4518 3556.5367 4.1101 2.0381 2.2980 2.7325 2.4741 1.4293 1.3699 1.4703 1.6170 1.9236 2.7009 2.1932 1.3952 4.1017 2.9165 3.1200 3.0480 2.6430 2.5388 2.2561 1.6362 1.4881 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