Gaussian 09 GINC-KIMIK2132 CBGUSER 000082406 EM64L-G09RevD.01 12-Jun-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 160.08319999999998 0 1 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21030.inp" -scrdir="/scratch/" chk=000082406.chk nprocshared=8 mem=31GB #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 000082406 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 5 6 5 7 9 11 10 12 8 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4297 1.4211 1.4336 1.4215 1.4224 1.4208 1.4224 1.4207 1.5234 1.0969 1.5165 1.093 1.0959 1.5165 1.0951 1.096 1.0958 1.0938 1.0957 1.0955 1.0963 1.0955 1.0962 1.0933 1.0944 1.0942 1.0934 1.0943 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|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 5 5 9 10 1 1 1 2 2 8 1 1 1 9 9 14 2 2 2 10 10 16 5 5 5 18 18 19 3 3 3 6 6 21 4 4 4 7 7 23 3 3 3 25 25 26 4 4 4 28 28 29 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 11 12 2 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.9896 112.2726 111.4905 111.4939 111.1959 109.2863 110.2656 106.7507 108.8801 110.4059 109.0461 111.6505 108.9512 107.3302 110.0798 109.7662 109.0433 110.4399 108.8165 109.3234 109.8449 109.3604 111.0242 112.3375 110.5395 108.1075 107.316 107.3057 109.0445 109.7876 108.884 109.9974 109.7424 109.3662 109.0446 109.8073 108.897 109.9685 109.7289 109.3762 108.3495 110.5407 110.5469 108.592 108.5778 110.1682 108.3463 110.5358 110.5435 108.5993 108.5808 110.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 5 5 5 11 11 11 9 9 9 12 12 12 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 6 6 6 5 5 5 7 7 7 9 9 9 11 11 11 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 8 13 9 14 15 1 8 13 10 16 17 6 21 22 25 26 27 7 23 24 28 29 30 18 19 20 18 19 20 18 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 177.5895 59.9958 -61.5363 -179.9987 -61.5686 59.8312 60.8813 -179.9968 -60.8037 -179.9967 -59.8497 60.2 179.0375 -60.3868 59.3178 179.7462 60.8654 -61.3865 179.0403 -60.4074 59.3291 179.7525 60.8676 -61.3806 46.6334 -74.5584 165.6144 -73.7211 165.087 45.2599 168.0807 46.8889 -72.9383 -60.8753 178.6778 58.3117 178.0204 57.5735 -62.7926 58.597 -61.8498 177.784 -60.8731 178.6736 58.3219 178.2942 57.8409 -62.5109 58.2921 -62.1611 177.4871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5299 LenP2D= 17273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00331 0.00393 0.00463 0.00580 0.00838 0.01370 0.01416 0.01421 0.01463 0.01916 0.05396 0.05427 0.05574 0.05711 0.05817 0.05880 0.05994 0.06038 0.06049 0.06114 0.06644 0.07323 0.09907 0.10006 0.10058 0.10569 0.10583 0.11106 0.11187 0.11249 0.11421 0.13315 0.13690 0.13722 0.14094 0.15872 0.15960 0.15998 0.16001 0.16013 0.16019 0.16083 0.16290 0.16562 0.20228 0.21108 0.21802 0.22160 0.22512 0.23402 0.24354 0.25017 0.27652 0.30197 0.30806 0.31946 0.33455 0.33933 0.34100 0.34123 0.34141 0.34145 0.34212 0.34219 0.34255 0.34292 0.34319 0.34323 0.34344 0.34368 0.34423 0.34432 0.34541 0.34728 0.36079 0.40413 0.41218 0.41930 0.41967 0.42123 0.42346 0.44146 0.53481 RFO step: Lambda=-1.16771647D-07. 1 2 3 0.00219282 0.00000293 0.00000000 0.00000212 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.79180 2.77658 2.73017 2.79028 2.77206 2.76113 2.77274 2.75632 2.87914 2.11170 2.88014 2.09898 2.09621 2.86931 2.09203 2.10236 2.08386 2.08416 2.08413 2.10528 2.10006 2.10505 2.10131 2.08144 2.10047 2.09878 2.08183 2.10275 2.10055 2.03889 1.98404 1.95796 1.95583 1.93946 1.89121 1.89028 1.86441 1.91333 1.96568 1.89989 1.90808 1.94883 1.90516 1.90702 1.89446 1.88477 1.91118 1.92169 1.93849 1.90730 1.90048 1.90534 1.92496 1.92328 1.89896 1.89958 1.91134 1.89462 1.91613 1.93069 1.91850 1.90692 1.89702 1.89612 1.91580 1.93248 1.91643 1.90800 1.89503 1.85687 1.94749 1.94477 1.90625 1.90901 1.89868 1.85661 1.95221 1.94692 1.90582 1.90705 1.89441 -1.90358 2.33633 0.19899 2.55828 -1.64517 0.45142 1.14327 -3.08034 -0.94562 3.02192 -1.14835 0.94070 3.02436 -1.16129 0.93225 3.13946 1.06188 -1.06431 3.02254 -1.16491 0.92707 3.14090 1.06136 -1.06421 0.98332 -1.10224 3.06862 -1.10762 3.09001 0.97768 3.07404 0.98848 -1.12384 -1.39550 2.79163 0.71138 2.80613 0.71007 -1.37018 0.73687 -1.35920 2.84374 -1.39368 2.79416 0.71693 2.79368 0.69834 -1.37889 0.69664 -1.39871 2.80725 -0.00008 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00017 0.00006 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00005 0.00008 -0.00008 0.00004 -0.00006 0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00058 -0.00011 0.00004 0.00000 -0.00031 0.00040 -0.00008 0.00004 0.00000 -0.00006 -0.00036 0.00038 -0.00013 0.00040 -0.00020 -0.00007 0.00003 0.00000 -0.00001 -0.00021 0.00007 0.00011 -0.00002 -0.00004 0.00008 0.00001 0.00002 -0.00005 -0.00038 0.00005 0.00005 0.00025 -0.00002 0.00006 -0.00004 -0.00005 0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00010 -0.00003 -0.00005 0.00005 -0.00004 -0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00338 -0.00349 -0.00361 0.00210 0.00260 0.00267 -0.00190 -0.00157 -0.00161 -0.00004 -0.00027 -0.00014 -0.00201 -0.00191 -0.00178 -0.00019 -0.00016 -0.00016 -0.00038 -0.00045 -0.00043 -0.00014 -0.00011 -0.00014 0.00077 0.00079 0.00083 0.00090 0.00092 0.00096 0.00090 0.00093 0.00097 0.00022 0.00024 0.00003 -0.00026 -0.00024 -0.00044 -0.00030 -0.00027 -0.00048 -0.00027 -0.00019 -0.00020 -0.00017 -0.00008 -0.00010 -0.00023 -0.00014 -0.00015 -0.00004 0.00008 0.00008 0.00005 0.00002 0.00004 0.00002 0.00000 0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00008 -0.00005 -0.00007 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00012 0.00003 0.00011 0.00015 -0.00018 0.00012 -0.00010 0.00000 0.00002 0.00016 -0.00018 0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00011 0.00007 -0.00004 0.00002 -0.00002 -0.00003 -0.00005 0.00002 0.00006 0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00004 0.00090 0.00105 0.00106 -0.00050 -0.00056 -0.00064 0.00022 0.00002 -0.00002 -0.00008 -0.00009 -0.00006 -0.00071 -0.00081 -0.00084 0.00042 0.00046 0.00045 -0.00082 -0.00088 -0.00084 0.00015 0.00019 0.00016 0.00055 0.00052 0.00050 0.00052 0.00049 0.00047 0.00059 0.00055 0.00054 -0.00025 -0.00023 -0.00016 -0.00010 -0.00009 -0.00002 -0.00010 -0.00009 -0.00002 -0.00017 -0.00013 -0.00019 -0.00016 -0.00012 -0.00017 -0.00018 -0.00013 -0.00019 -0.00017 0.00003 0.00015 -0.00003 0.00006 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00005 0.00004 0.00001 0.00009 -0.00007 -0.00008 0.00000 0.00002 0.00001 -0.00007 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00059 0.00001 0.00006 0.00011 -0.00015 0.00022 0.00004 -0.00007 0.00000 -0.00004 -0.00021 0.00020 -0.00010 0.00036 -0.00018 -0.00006 0.00009 -0.00003 -0.00002 -0.00023 0.00003 0.00016 -0.00002 -0.00004 0.00011 0.00004 -0.00003 -0.00006 -0.00032 0.00006 0.00006 0.00014 0.00004 0.00002 -0.00002 -0.00007 0.00003 -0.00006 0.00004 0.00007 -0.00003 0.00010 -0.00007 -0.00008 0.00009 -0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00003 0.00003 -0.00248 -0.00244 -0.00255 0.00160 0.00204 0.00203 -0.00168 -0.00154 -0.00164 -0.00011 -0.00036 -0.00020 -0.00273 -0.00272 -0.00261 0.00023 0.00030 0.00029 -0.00120 -0.00133 -0.00127 0.00001 0.00008 0.00002 0.00132 0.00131 0.00133 0.00142 0.00141 0.00144 0.00149 0.00148 0.00150 -0.00003 0.00001 -0.00013 -0.00036 -0.00032 -0.00046 -0.00040 -0.00036 -0.00050 -0.00045 -0.00032 -0.00039 -0.00033 -0.00020 -0.00027 -0.00040 -0.00027 -0.00034 2.79163 2.77661 2.73033 2.79025 2.77212 2.76110 2.77278 2.75632 2.87916 2.11172 2.88008 2.09902 2.09621 2.86940 2.09196 2.10228 2.08386 2.08417 2.08413 2.10521 2.10008 2.10503 2.10129 2.08145 2.10048 2.09876 2.08184 2.10275 2.10052 2.03831 1.98404 1.95802 1.95594 1.93930 1.89143 1.89032 1.86434 1.91333 1.96563 1.89968 1.90829 1.94873 1.90553 1.90685 1.89440 1.88486 1.91116 1.92167 1.93825 1.90734 1.90063 1.90532 1.92492 1.92339 1.89899 1.89955 1.91129 1.89430 1.91619 1.93075 1.91864 1.90696 1.89704 1.89610 1.91574 1.93251 1.91637 1.90804 1.89510 1.85684 1.94758 1.94470 1.90617 1.90910 1.89867 1.85658 1.95223 1.94692 1.90577 1.90708 1.89444 -1.90606 2.33388 0.19645 2.55988 -1.64314 0.45345 1.14159 -3.08188 -0.94726 3.02181 -1.14871 0.94051 3.02163 -1.16401 0.92964 3.13970 1.06217 -1.06403 3.02133 -1.16624 0.92581 3.14090 1.06143 -1.06418 0.98464 -1.10093 3.06995 -1.10620 3.09142 0.97912 3.07553 0.98996 -1.12234 -1.39553 2.79163 0.71125 2.80577 0.70974 -1.37064 0.73647 -1.35955 2.84324 -1.39413 2.79384 0.71654 2.79335 0.69814 -1.37916 0.69624 -1.39898 2.80691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000021 0.008182 0.002193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121839e-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 R29 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 5 6 5 7 9 11 10 12 8 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4774 1.4693 1.4447 1.4766 1.4669 1.4611 1.4673 1.4586 1.5236 1.1175 1.5241 1.1107 1.1093 1.5184 1.1071 1.1125 1.1027 1.1029 1.1029 1.1141 1.1113 1.1139 1.112 1.1015 1.1115 1.1106 1.1017 1.1127 1.1116 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 10 1 1 1 2 2 8 1 1 1 9 9 14 2 2 2 10 10 16 5 5 5 18 18 19 3 3 3 6 6 21 4 4 4 7 7 23 3 3 3 25 25 26 4 4 4 28 28 29 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 11 12 2 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.82 113.6769 112.1827 112.061 111.1227 108.3584 108.3052 106.8227 109.626 112.625 108.8555 109.3252 111.6597 109.1579 109.2644 108.5445 107.9895 109.5027 110.1045 111.0671 109.2803 108.8893 109.1682 110.2922 110.1957 108.8021 108.8377 109.512 108.554 109.786 110.6203 109.9222 109.2582 108.6914 108.6396 109.7675 110.7229 109.8036 109.3203 108.5771 106.3908 111.5827 111.4272 109.22 109.3781 108.7862 106.376 111.8533 111.5503 109.1953 109.2661 108.5415 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 5 5 5 11 11 11 9 9 9 12 12 12 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 6 6 6 5 5 5 7 7 7 9 9 9 11 11 11 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 8 13 9 14 15 1 8 13 10 16 17 6 21 22 25 26 27 7 23 24 28 29 30 18 19 20 18 19 20 18 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 -109.0672 133.8617 11.4014 146.5784 -94.2615 25.8647 65.5047 -176.4904 -54.1802 173.1434 -65.7958 53.8984 173.2829 -66.5368 53.414 179.8779 60.8411 -60.9805 173.1785 -66.7445 53.1172 179.96 60.8114 -60.9745 56.34 -63.1538 175.8189 -63.4618 177.0444 56.0171 176.1297 56.6359 -64.3914 -79.9561 159.9484 40.7588 160.7794 40.6838 -78.5057 42.2194 -77.8761 162.9343 -79.8519 160.0937 41.0773 160.0662 40.0118 -79.0046 39.9144 -80.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362515 0.000000 2.798082 4.961362 0.000000 5.010540 2.798232 7.211259 0.000000 1.429684 1.433645 4.120888 4.122480 0.000000 1.421103 3.641108 2.393913 6.324871 2.377093 0.000000 2.827981 1.421521 4.818610 2.393932 2.370841 4.155966 0.000000 2.409025 2.373798 5.041946 4.935316 1.523382 2.843796 3.675786 0.000000 2.392899 4.751845 1.422399 7.331031 3.699061 1.516530 5.021453 4.218063 0.000000 4.209679 2.393178 6.133191 1.422438 3.697140 5.593701 1.516513 4.758115 6.380874 0.000000 4.100999 6.222628 1.420760 8.363445 5.478110 3.678975 5.988831 6.339267 2.349993 7.177917 0.000000 6.314828 4.101109 8.452618 1.420715 5.480772 7.667390 3.678974 6.186067 8.607586 2.350037 9.525581 0.000000 2.081758 2.067948 4.304221 4.276747 1.096948 2.660607 2.625337 2.165476 4.045165 4.012718 5.717956 5.691437 0.000000 2.088114 3.984075 3.319502 6.764029 2.677399 1.092970 4.794822 2.507041 2.117056 6.163756 4.458192 8.084547 3.073267 0.000000 2.057192 3.957620 2.641977 6.464965 2.624773 1.095883 4.333417 3.232843 2.154531 5.840769 3.978190 7.860503 2.432430 1.790439 0.000000 2.491927 2.075399 3.995965 3.338182 2.637325 3.801775 1.095112 4.019583 4.367811 2.144334 5.050319 4.483626 3.007171 4.578052 4.086110 0.000000 3.206875 2.055986 4.971243 2.636094 2.615984 4.327911 1.096039 3.994619 5.281930 2.151659 6.202689 3.972661 2.389711 5.033794 4.223695 1.787843 0.000000 2.584117 2.751569 5.108873 5.320295 2.172385 3.043926 4.059782 1.095801 4.157621 5.004316 6.271745 6.459427 3.073506 2.560562 3.736124 4.242230 4.613647 0.000000 2.816400 3.335562 5.067071 5.882311 2.187197 2.691928 4.521763 1.093849 4.101686 5.722991 6.357809 7.172631 2.459399 2.103008 2.900102 4.793812 4.671179 1.772671 0.000000 3.349733 2.518228 6.059307 4.594145 2.166228 3.901172 3.886920 1.095708 5.301355 4.730678 7.378548 5.758776 2.595417 3.570841 4.166070 4.479498 4.152374 1.765248 1.763560 0.000000 3.342917 5.694920 2.068454 8.320570 4.517002 2.153232 6.027206 4.843653 1.095540 7.424956 2.610942 9.626335 4.741574 2.431153 2.502128 5.418493 6.199667 4.808714 4.496598 5.926221 0.000000 2.634071 4.845143 2.057806 7.419222 3.980600 2.150587 5.188497 4.349250 1.096326 6.403090 2.589147 8.607547 4.574055 2.462466 3.060788 4.478691 5.656508 4.012202 4.384454 5.424847 1.788491 0.000000 4.846817 3.342995 6.361027 2.068711 4.511589 6.191470 2.152832 5.713239 6.830946 1.095514 7.294604 2.611457 4.702942 6.886497 6.366267 2.464029 2.500296 5.981894 6.626613 5.751036 7.879010 6.892535 0.000000 4.351795 2.634071 6.311071 2.057913 3.981402 5.772593 2.150312 4.845712 6.452254 1.096206 7.261366 2.589453 4.548127 6.249294 6.208305 2.491180 3.058526 4.851273 5.885259 4.843502 7.524151 6.287122 1.788482 0.000000 4.682109 6.599397 2.047402 8.465017 5.989060 4.441008 6.132180 7.025821 3.286528 7.235324 1.093294 9.575446 6.132240 5.333907 4.593647 5.148812 6.262603 7.036754 7.109683 8.016068 3.599769 3.581730 7.187622 7.390905 0.000000 4.749960 6.998726 2.075398 9.264796 6.094903 4.021707 6.874109 6.813271 2.625011 8.137015 1.094362 10.474736 6.263564 4.659206 4.212642 5.996950 7.020231 6.762432 6.664435 7.881401 2.406363 2.977857 8.294482 8.245589 1.776470 0.000000 4.270257 6.311075 2.075349 8.447890 5.694618 4.013540 6.137819 6.456503 2.629143 7.201930 1.094199 9.530051 6.123792 4.668071 4.559851 5.151902 6.531505 6.207553 6.575929 7.495402 3.006270 2.386638 7.350582 7.120375 1.776180 1.794605 0.000000 6.989998 4.682129 9.257358 2.047414 5.993157 8.284574 4.441042 6.546579 9.340655 3.286649 10.396828 1.093416 6.109335 8.627163 8.411906 5.355384 4.587348 6.896070 7.483780 5.957659 10.321161 9.386746 3.600382 3.582092 10.476819 11.308378 10.444585 0.000000 6.797771 4.750034 8.668474 2.075233 6.094683 8.156160 4.021597 6.976155 8.992789 2.624963 9.664722 1.094276 6.231155 8.687601 8.300359 4.688769 4.207822 7.272345 7.942028 6.643656 10.027334 9.023515 2.406888 2.978074 9.591093 10.648527 9.693310 1.776581 0.000000 6.439408 4.270317 8.617046 2.075308 5.699236 7.826256 4.013505 6.270070 8.692105 2.629113 9.625241 1.094252 6.101330 8.174150 8.163203 4.695328 4.554940 6.359565 7.318193 5.861770 9.733408 8.553937 3.006694 2.386928 9.731409 10.594814 9.506031 1.776356 1.794595 0.000000 1.6045555 0.3226008 0.2757678 -9.93982 -9.93869 -9.92820 -9.92789 -9.92309 -9.92094 -9.87569 -0.97694 -0.95027 -0.94179 -0.92101 -0.71112 -0.68571 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1.33282 1.70946 1.74033 1.76833 1.85891 22.46661 22.51077 22.53076 22.54329 22.55386 22.60585 22.62086 22.64994 41.53775 41.54006 41.54618 41.59200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75375 -18.75320 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|30 H 1S|2S 1.13227 0.85945 0.93771 0.89586 0.95109 1.21252 1.29479 0.12014 0.40015 0.43385 1.13233 0.85937 0.94487 0.89937 1.10360 1.05159 1.28647 0.31231 0.21527 0.43384 1.13230 0.85947 0.94152 0.88995 1.18982 0.98977 1.26892 0.36842 0.16206 0.44072 1.13230 0.85947 0.94142 0.88973 0.95298 1.21495 1.28069 0.12255 0.40405 0.44655 1.17449 0.81405 0.76368 0.46932 0.71633 0.85045 0.93846 0.01094 0.03186 0.13660 1.17430 0.81417 0.74746 0.58341 0.76382 0.92279 0.94667 -0.00496 0.13457 0.16195 1.17430 0.81415 0.74741 0.58598 0.93901 0.76033 0.93485 0.09955 0.05015 0.15363 1.17418 0.81426 0.72788 0.68383 0.93876 0.88075 0.92198 0.25018 0.15643 0.21017 1.17435 0.81414 0.74846 0.58918 0.93712 0.75742 0.92667 0.14028 0.01815 0.17238 1.17435 0.81414 0.74853 0.58811 0.80880 0.87758 0.93491 0.02181 0.13406 0.17654 1.17430 0.81432 0.75129 0.64084 0.84002 0.88505 0.94059 0.12050 0.15645 0.18444 1.17430 0.81432 0.75128 0.63983 0.78234 0.94444 0.93832 0.08889 0.19112 0.18243 0.52478 0.30560 0.52222 0.28912 0.51905 0.28096 0.51581 0.25954 0.51982 0.28974 0.50977 0.24982 0.51640 0.27163 0.50925 0.23719 0.52067 0.29981 0.51880 0.28032 0.52091 0.29820 0.51912 0.28084 0.51792 0.24639 0.52023 0.28385 0.51957 0.27796 0.51814 0.24781 0.52037 0.28501 0.51966 0.27901 -2.2264 0.4020 -0.4698 2.3106 -57.9707 -67.5218 -74.3894 7.5570 -0.1660 -2.4706 8.6566 -0.8945 -7.7621 7.5570 -0.1660 -2.4706 -10.6767 3.2064 1.7542 -6.3882 30.4962 -23.2741 0.7107 -1.5113 1.0775 2.9588 -3471.0739 -857.0035 -148.6687 2.0618 -22.5498 -36.5108 10.7345 0.4990 2.2681 -754.9653 -717.9156 -176.3126 -18.0153 5.7803 -1.8304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410024 0.000000 3.045100 4.134140 0.000000 5.224433 3.031032 5.686057 0.000000 1.477358 1.444746 4.036820 4.261710 0.000000 1.469301 3.430845 2.428482 5.780507 2.510021 0.000000 2.964420 1.476551 3.427173 2.425377 2.445571 3.455002 0.000000 2.433460 2.383832 5.367813 5.141636 1.523574 3.647366 3.746452 0.000000 2.434991 4.313595 1.466912 6.449604 3.728471 1.524103 4.048265 4.857767 0.000000 4.360597 2.422909 4.494322 1.467270 3.742927 4.943287 1.518374 4.788726 5.363005 0.000000 4.282630 5.335251 1.461125 6.679855 5.368059 3.750859 4.579776 6.611455 2.430063 5.371498 0.000000 6.538280 4.259967 6.869847 1.458582 5.584502 7.172141 3.743190 6.305493 7.742582 2.426517 7.702835 0.000000 2.113842 2.102506 4.242417 4.284162 1.117462 2.514747 2.663308 2.209055 3.922243 4.016833 5.675250 5.694022 0.000000 2.114884 4.236237 3.367227 6.682592 3.051147 1.110735 4.445457 3.865981 2.160493 5.955562 4.567789 8.100913 2.907028 0.000000 2.143000 3.343473 2.535410 5.203915 2.614091 1.109266 3.050040 3.965866 2.160772 4.528514 3.966776 6.631455 2.227971 1.802199 0.000000 2.678045 2.120664 2.394786 3.374931 2.755814 2.972770 1.107055 4.134064 3.190416 2.177035 3.481607 4.578086 3.085479 4.062824 2.725927 0.000000 3.311676 2.132418 3.672426 2.518051 2.676298 3.443932 1.112522 4.055177 4.218243 2.158401 4.942954 3.950171 2.406280 4.327180 2.719911 1.805749 0.000000 2.637991 2.649073 5.475253 5.483960 2.154202 4.044681 4.052190 1.102731 4.997152 4.944343 6.557223 6.520826 3.107148 4.340622 4.549041 4.298219 4.612038 0.000000 2.710997 3.352858 5.732688 6.097541 2.168673 3.672167 4.590346 1.102888 4.960570 5.764604 6.989838 7.316429 2.533190 3.561841 4.091696 4.874918 4.749435 1.793414 0.000000 3.398162 2.603343 6.174941 4.850020 2.167437 4.538240 3.987265 1.102872 5.803776 4.797458 7.450749 5.906885 2.580867 4.780907 4.659080 4.620580 4.212017 1.793800 1.801448 0.000000 3.379961 5.317109 2.121175 7.318763 4.627491 2.172825 4.971647 5.732564 1.114067 6.293408 2.745799 8.635422 4.639082 2.382446 2.623808 4.134026 4.972294 5.951441 5.687818 6.678110 0.000000 2.533704 4.567155 2.129565 6.959087 3.983813 2.162214 4.541932 4.859940 1.111305 5.778518 2.653811 8.186818 4.428001 2.616970 3.064300 3.665329 4.923365 4.770671 4.942076 5.887705 1.808225 0.000000 4.960555 3.371868 4.369150 2.121160 4.581215 5.319787 2.166197 5.754994 5.480730 1.113946 5.031126 2.743753 4.790588 6.386249 4.846383 2.401723 2.635523 5.886843 6.685981 5.852708 6.328247 5.954001 0.000000 4.510044 2.517522 4.894076 2.131665 3.938882 5.346972 2.158500 4.730175 5.696563 1.111966 5.641822 2.650024 4.473315 6.351854 5.141481 2.640536 3.060146 4.649758 5.781399 4.734238 6.715200 5.908172 1.807367 0.000000 4.916795 5.507542 2.063096 6.354705 5.799099 4.488878 4.536721 7.108372 3.352857 5.045904 1.101452 7.238700 6.086851 5.407520 4.506453 3.480868 4.914919 7.057676 7.612445 7.844098 3.713601 3.657661 4.501298 5.343848 0.000000 4.951711 6.241674 2.136625 7.586439 6.112201 4.149552 5.477031 7.358806 2.724019 6.343797 1.111518 8.649406 6.298990 4.777398 4.347338 4.408950 5.688689 7.369357 7.612645 8.236689 2.570700 3.019286 5.970637 6.693706 1.804087 0.000000 4.330246 5.485009 2.134017 7.092549 5.518674 4.072991 4.958225 6.584469 2.722365 5.701976 1.110626 8.057565 6.014891 4.839599 4.531903 3.861221 5.507334 6.352053 6.965444 7.477999 3.174550 2.468698 5.454898 5.762307 1.805124 1.806672 0.000000 7.204466 4.895825 7.706373 2.060868 6.109873 7.805659 4.483368 6.736280 8.509250 3.350321 8.623450 1.101655 6.080931 8.662550 7.189283 5.414825 4.486369 7.061223 7.697409 6.191759 9.364122 9.009812 3.712110 3.655054 8.184620 9.530752 9.029767 0.000000 7.058587 4.935298 6.915624 2.138666 6.270549 7.565259 4.145832 7.138156 7.954543 2.724173 7.588442 1.112727 6.371020 8.554306 6.988730 4.794877 4.345836 7.318827 8.144394 6.846124 8.800744 8.430093 2.572096 3.015883 6.981837 8.508216 7.990611 1.804964 0.000000 6.638142 4.303584 7.184743 2.134033 5.696017 7.462819 4.065949 6.219316 8.005833 2.720363 7.957894 1.111562 5.996426 8.393166 7.070102 4.854600 4.514265 6.267506 7.284663 5.796084 8.976317 8.308386 3.174584 2.465398 7.526707 8.971534 8.164876 1.804803 1.805646 0.000000 0.9936787 0.4557831 0.3299967 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5410 LenP2D= 17756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -615.455215888581 -615.514416682119 -0.059200793539 -615.667240412911 -0.152823730792 -615.677638390686 -0.010397977775 -615.681167889459 -0.003529498773 -615.681186251081 -0.000018361622 -615.681191686034 -0.000005434952 -615.681244276446 -0.000052590413 -615.681244397756 -0.000000121310 -615.681244410875 -0.000000013119 -615.681244438918 -0.000000028043 -615.681244440183 -0.000000001265 -615.681244440235 -0.000000000053 -615.681244440246 -0.000000000011 -615.681244440 14 6.137410081446e+02 -2.962728323964e+03 9.730251114287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75924072e-01 1.58152955e-01 -1.84814645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 1 1 0.007003731 0.025106256 -0.016862434 -0.010084059 -0.018593131 -0.015750517 0.016404607 0.009141756 0.020515499 0.000496794 -0.020174765 0.019609806 0.014213444 -0.026867668 -0.009976331 -0.017243139 0.006320057 0.003563092 0.009015713 0.020217107 0.004577539 0.009361223 -0.010338286 0.000044106 0.009476077 -0.005812131 -0.001489335 -0.012804693 -0.003870370 -0.002428947 -0.003983937 0.010789204 0.000542619 0.010783702 -0.002719038 0.000305164 -0.002463536 0.002544728 0.015471244 -0.002165825 -0.010723688 -0.002050632 -0.004239969 -0.002944657 0.011150814 -0.006131302 0.006181394 -0.000732008 0.000309029 0.003704920 0.011181126 -0.000742782 0.003339932 -0.005206303 -0.003926658 -0.003055532 0.004060808 0.004984646 -0.000767931 0.001939414 -0.010201981 -0.008614866 0.001290244 -0.000132633 -0.003557137 -0.011897448 -0.001892147 0.012983585 0.001976943 -0.002998646 0.002741101 -0.011802060 0.001973042 0.004520281 0.003149566 -0.013033166 -0.002024613 -0.000241535 -0.003177620 0.002003263 -0.012027162 0.002907523 -0.004250836 0.002811902 0.005207989 0.012324427 0.000333565 0.003084573 0.002396640 -0.012058740 0.026867668 0.009503762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.702402313708 -615.702462421311 -0.000060107603 -615.702462171714 0.000000249597 -615.702518481217 -0.000056309503 -615.702518493798 -0.000000012581 -615.702518633287 -0.000000139489 -615.702518651718 -0.000000018431 -615.702518652476 -0.000000000758 -615.702518652557 -0.000000000081 -615.702518652545 0.000000000012 -615.702518653 10 6.128048408595e+02 -2.973865671863e+03 9.793506643069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765175 -18.753617 -18.748274 -18.748063 -9.984716 -9.946246 -9.945684 -9.938608 -9.931185 -9.925522 -9.923096 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0.967742 0.983900 1.001659 1.010798 1.019599 1.036205 1.043327 1.067792 1.083575 1.092946 1.102068 1.111713 1.120904 1.133878 1.138078 1.189921 1.249701 1.260518 1.262097 1.312330 1.343197 1.389421 1.699468 1.730277 1.750639 1.796091 22.446870 22.482351 22.510936 22.527641 22.549467 22.605679 22.629031 22.648747 41.510779 41.531516 41.540805 41.564771 29.118631 29.117598 29.116848 29.118567 15.962217 15.959039 15.958430 15.958926 15.958621 15.959000 15.957582 15.955326 2.358233 2.490114 2.485929 2.653036 1.573543 1.645552 1.599729 1.631027 1.632104 1.626000 1.598433 1.508652 1.409449 1.275114 1.419644 1.415340 1.254380 1.217974 1.249719 1.211210 1.306829 1.240838 1.166935 1.403371 1.355980 1.243710 1.270620 1.208148 1.485179 2.103269 2.080125 2.111546 2.101592 2.211066 2.149255 2.289971 2.278022 1.722527 1.810603 1.604655 1.534761 1.862576 1.562986 1.476150 1.450779 1.262690 1.500739 1.581386 1.218955 1.505553 1.331693 1.292859 1.297073 1.282299 1.298538 1.334778 1.287665 1.258093 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76518 -18.75362 -18.74827 -18.74806 -9.98472 -9.94625 -9.94568 -9.93861 -9.93119 -9.92552 -9.92310 -9.87483 -0.94984 -0.93306 -0.91805 -0.89473 -0.70613 -0.67950 -0.65016 -0.60958 -0.59487 -0.54971 -0.53453 -0.52381 -0.45622 -0.44797 -0.44406 -0.42677 -0.41004 -0.40306 -0.40149 -0.39005 -0.37857 -0.35895 -0.35403 -0.34621 -0.34055 -0.33978 -0.32754 -0.31867 -0.31117 -0.27494 -0.26399 -0.25445 -0.25176 -0.21178 -0.20942 -0.19560 -0.18793 0.04708 0.06236 0.06566 0.08578 0.08701 0.09256 0.10113 0.10908 0.11553 0.12384 0.13052 0.13926 0.15513 0.16038 0.16460 0.17018 0.17056 0.17344 0.17946 0.18546 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-206.1220 -19.6119 -51.2240 -81.8195 -39.2422 -44.3547 -30.2978 -643.6940 -510.0370 -264.9324 -35.2158 -10.5132 -24.4415 0 -615.7025187 5.852E-9 1.981E-5 5.0171671,0.6167194,-5.6338865,1.6746721,-2.5353778,-4.1334055 C01 [X(C8H18O4)] -0.9373506 0.6686185 0.1653549 @ 0.000042605 -0.000047465 -0.000065367 0.000022882 0.000018386 0.000008275 -0.000010700 0.000005383 0.000032140 0.000001856 0.000026987 0.000013441 -0.000084402 0.000031071 0.000028707 0.000013838 0.000004815 0.000021578 -0.000054306 -0.000005252 0.000044288 -0.000015698 -0.000005932 -0.000003677 0.000001283 -0.000003546 -0.000005833 0.000008378 0.000023211 -0.000035195 0.000008036 -0.000010135 -0.000029057 -0.000001202 -0.000011404 -0.000019627 -0.000004554 -0.000002069 0.000008183 0.000006424 -0.000013546 0.000010485 0.000001182 -0.000002486 -0.000001687 0.000041052 0.000013517 -0.000031821 0.000016357 -0.000013392 -0.000020696 0.000012098 0.000006023 -0.000003710 0.000000115 -0.000001889 -0.000002436 -0.000004850 -0.000003130 0.000001991 0.000013561 -0.000006512 -0.000004176 -0.000009455 -0.000000815 -0.000006655 -0.000006653 -0.000007563 0.000012837 0.000001547 0.000003081 0.000009827 -0.000000097 0.000000429 0.000001974 0.000000966 0.000006297 -0.000000592 -0.000000167 -0.000009314 0.000006552 -0.000000042 0.000003091 0.000009037 0.000001187 -0.000000630 0.000008581 -0.000001241 0.000002788 0.000012633 160.08319999999998 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000082406 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10586.inp" -scrdir="/scratch/" chk=000082406-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 000082406 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000157 0.000041 0.103171 0.031606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.0076494102 156 360 156 49 49 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410023 0.000000 3.045101 4.134140 0.000000 5.224433 3.031033 5.686057 0.000000 1.477357 1.444745 4.036820 4.261711 0.000000 1.469301 3.430844 2.428482 5.780506 2.510020 0.000000 2.964420 1.476551 3.427173 2.425377 2.445571 3.455001 0.000000 2.433459 2.383832 5.367814 5.141637 1.523575 3.647366 3.746452 0.000000 2.434992 4.313595 1.466912 6.449605 3.728471 1.524102 4.048265 4.857767 0.000000 4.360597 2.422909 4.494322 1.467271 3.742927 4.943286 1.518373 4.788726 5.363006 0.000000 4.282630 5.335251 1.461125 6.679855 5.368058 3.750859 4.579775 6.611456 2.430063 5.371498 0.000000 6.538279 4.259967 6.869847 1.458582 5.584502 7.172140 3.743190 6.305493 7.742583 2.426517 7.702834 0.000000 2.113842 2.102505 4.242417 4.284162 1.117462 2.514746 2.663309 2.209056 3.922243 4.016833 5.675250 5.694022 0.000000 2.114884 4.236236 3.367228 6.682592 3.051146 1.110736 4.445457 3.865981 2.160493 5.955562 4.567790 8.100913 2.907028 0.000000 2.143000 3.343473 2.535411 5.203915 2.614091 1.109266 3.050040 3.965867 2.160772 4.528514 3.966776 6.631455 2.227972 1.802199 0.000000 2.678045 2.120664 2.394786 3.374931 2.755814 2.972770 1.107055 4.134064 3.190416 2.177035 3.481607 4.578086 3.085480 4.062825 2.725928 0.000000 3.311676 2.132417 3.672426 2.518050 2.676298 3.443932 1.112522 4.055177 4.218243 2.158400 4.942954 3.950170 2.406280 4.327181 2.719911 1.805749 0.000000 2.637990 2.649072 5.475253 5.483960 2.154202 4.044681 4.052191 1.102730 4.997152 4.944343 6.557223 6.520826 3.107148 4.340621 4.549041 4.298219 4.612038 0.000000 2.710996 3.352858 5.732688 6.097540 2.168673 3.672167 4.590346 1.102887 4.960571 5.764603 6.989839 7.316428 2.533189 3.561841 4.091697 4.874918 4.749435 1.793413 0.000000 3.398161 2.603343 6.174941 4.850020 2.167437 4.538240 3.987265 1.102872 5.803776 4.797458 7.450749 5.906885 2.580867 4.780907 4.659080 4.620579 4.212017 1.793800 1.801448 0.000000 3.379961 5.317108 2.121175 7.318763 4.627490 2.172825 4.971647 5.732564 1.114066 6.293407 2.745799 8.635421 4.639081 2.382446 2.623807 4.134026 4.972294 5.951440 5.687818 6.678109 0.000000 2.533705 4.567154 2.129564 6.959087 3.983813 2.162214 4.541932 4.859940 1.111306 5.778517 2.653811 8.186817 4.428000 2.616970 3.064301 3.665329 4.923365 4.770671 4.942076 5.887705 1.808224 0.000000 4.960555 3.371869 4.369150 2.121160 4.581215 5.319786 2.166197 5.754995 5.480730 1.113946 5.031126 2.743753 4.790589 6.386249 4.846383 2.401723 2.635523 5.886844 6.685981 5.852709 6.328246 5.954001 0.000000 4.510043 2.517522 4.894076 2.131665 3.938882 5.346971 2.158500 4.730176 5.696563 1.111966 5.641822 2.650023 4.473316 6.351854 5.141481 2.640536 3.060145 4.649758 5.781399 4.734237 6.715199 5.908171 1.807367 0.000000 4.916796 5.507542 2.063096 6.354706 5.799099 4.488877 4.536720 7.108372 3.352857 5.045904 1.101452 7.238700 6.086851 5.407520 4.506453 3.480867 4.914919 7.057676 7.612444 7.844098 3.713601 3.657661 4.501298 5.343847 0.000000 4.951711 6.241674 2.136625 7.586438 6.112200 4.149552 5.477031 7.358806 2.724018 6.343796 1.111518 8.649406 6.298990 4.777398 4.347338 4.408950 5.688689 7.369357 7.612645 8.236688 2.570700 3.019286 5.970637 6.693706 1.804087 0.000000 4.330246 5.485009 2.134016 7.092549 5.518674 4.072990 4.958225 6.584469 2.722365 5.701976 1.110626 8.057565 6.014891 4.839599 4.531903 3.861221 5.507334 6.352054 6.965444 7.477999 3.174550 2.468698 5.454898 5.762307 1.805123 1.806671 0.000000 7.204465 4.895825 7.706373 2.060867 6.109873 7.805658 4.483368 6.736281 8.509250 3.350320 8.623450 1.101655 6.080931 8.662550 7.189282 5.414825 4.486368 7.061223 7.697409 6.191759 9.364121 9.009812 3.712109 3.655053 8.184619 9.530751 9.029766 0.000000 7.058587 4.935299 6.915625 2.138666 6.270549 7.565258 4.145832 7.138157 7.954544 2.724174 7.588442 1.112728 6.371020 8.554306 6.988730 4.794877 4.345836 7.318828 8.144394 6.846125 8.800744 8.430093 2.572097 3.015883 6.981837 8.508216 7.990611 1.804964 0.000000 6.638142 4.303585 7.184743 2.134034 5.696018 7.462818 4.065949 6.219316 8.005834 2.720363 7.957894 1.111561 5.996427 8.393166 7.070102 4.854600 4.514265 6.267506 7.284663 5.796084 8.976317 8.308386 3.174584 2.465398 7.526707 8.971534 8.164877 1.804803 1.805646 0.000000 C8H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,11,12,9,10,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:30OOOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s5;s3s6;s4s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9936786 0.4557831 0.3299967 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= 5886 NPrTT= 29226 LenC2= 5410 LenP2D= 17756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -615.493577348115 -615.545869332847 -0.052291984732 -615.687191861098 -0.141322528251 -615.698759660176 -0.011567799078 -615.702463840842 -0.003704180666 -615.702490604891 -0.000026764049 -615.702498444718 -0.000007839827 -615.702493072661 0.000005372057 -615.702493122836 -0.000000050175 -615.702493198668 -0.000000075832 -615.702493216719 -0.000000018051 -615.702493220079 -0.000000003360 -615.702493220129 -0.000000000050 -615.702493220124 0.000000000005 -615.702493220 14 6.128049228114e+02 -2.973865720683e+03 9.793506552415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932020. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.64D-15 1.08D-09 XBig12= 9.13D+01 1.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.64D-15 1.08D-09 XBig12= 1.41D+01 4.58D-01. 90 vectors produced by pass 2 Test12= 5.64D-15 1.08D-09 XBig12= 4.42D-02 2.31D-02. 90 vectors produced by pass 3 Test12= 5.64D-15 1.08D-09 XBig12= 5.21D-06 1.74D-04. 40 vectors produced by pass 4 Test12= 5.64D-15 1.08D-09 XBig12= 2.47D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 5.64D-15 1.08D-09 XBig12= 2.06D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.428 0.565 109.744 2.644 1.699 83.947 163.901 1.121 151.952 3.142 2.268 139.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.100S 2017-06-12T21:32:22.000+02:00 -18.76518 -18.75361 -18.74827 -18.74806 -9.98471 -9.94625 -9.94568 -9.93861 -9.93119 -9.92552 -9.92310 -9.87483 -0.94984 -0.93306 -0.91805 -0.89472 -0.70613 -0.67950 -0.65016 -0.60958 -0.59487 -0.54971 -0.53453 -0.52381 -0.45622 -0.44797 -0.44406 -0.42677 -0.41004 -0.40306 -0.40149 -0.39005 -0.37857 -0.35895 -0.35403 -0.34621 -0.34055 -0.33978 -0.32754 -0.31867 -0.31117 -0.27494 -0.26398 -0.25445 -0.25176 -0.21178 -0.20942 -0.19560 -0.18793 0.04709 0.06236 0.06566 0.08578 0.08701 0.09257 0.10113 0.10908 0.11553 0.12384 0.13052 0.13925 0.15514 0.16039 0.16460 0.17018 0.17053 0.17344 0.17947 0.18545 0.18762 0.19276 0.20213 0.20550 0.21221 0.22083 0.22453 0.23034 0.23373 0.24970 0.25681 0.26896 0.27553 0.28939 0.29626 0.31553 0.32312 0.32504 0.33456 0.33842 0.34399 0.35478 0.35717 0.36393 0.37724 0.38219 0.42467 0.43483 0.43680 0.49221 0.49996 0.53052 0.54734 0.66562 0.72366 0.73508 0.77125 0.80492 0.82015 0.82590 0.84311 0.85850 0.87448 0.89013 0.89405 0.92506 0.93691 0.95185 0.95977 0.96775 0.98390 1.00166 1.01080 1.01959 1.03620 1.04332 1.06779 1.08357 1.09295 1.10206 1.11171 1.12091 1.13387 1.13808 1.18992 1.24969 1.26052 1.26210 1.31234 1.34320 1.38942 1.69947 1.73027 1.75064 1.79609 22.44687 22.48235 22.51094 22.52765 22.54947 22.60568 22.62903 22.64874 41.51078 41.53152 41.54081 41.56477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H -0.269614 -0.245687 -0.288357 -0.273838 0.067161 -0.269645 -0.257530 -0.698726 -0.239851 -0.271510 -0.494128 -0.497792 0.167795 0.197033 0.201723 0.260055 0.190204 0.240733 0.207843 0.224466 0.181759 0.212937 0.180539 0.204962 0.230650 0.201058 0.209343 0.231128 0.193923 0.203366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.269614 -0.245687 -0.288357 -0.273838 0.234956 0.129110 0.192729 -0.025685 0.154845 0.113991 0.146923 0.130625 0.00000 8.79209442e-01 -7.44074326e-01 1.62390189e-01 1.20428304e+02 5.65198522e-01 1.09743684e+02 2.64432894e+00 1.69894174e+00 8.39471028e+01 -11.0411 -6.6530 -0.5117 -0.0006 -0.0003 0.0004 22.1131 36.5855 44.3893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6650 36.5226 44.3470 55.1471 77.3467 79.9032 117.3475 133.6834 176.5845 195.5263 214.9036 224.5748 233.1712 276.2982 277.8822 296.8712 310.5487 379.6147 446.9887 512.6048 529.0427 557.6198 754.4464 796.8739 801.3478 809.6184 912.0245 931.6261 988.8850 996.1666 1031.1118 1036.1461 1055.0295 1061.3405 1069.6055 1093.9765 1106.5670 1110.8326 1117.6325 1122.1099 1153.7977 1158.9731 1164.8152 1203.1740 1205.0365 1255.5971 1261.4174 1317.0684 1322.6728 1368.0321 1370.4850 1385.2157 1390.7755 1404.4486 1435.9233 1436.1176 1456.4986 1457.1971 1457.8017 1459.2700 1459.5801 1462.4682 1466.0766 1471.8063 1478.4687 1479.9394 2893.8315 2913.6136 2920.8864 2925.2512 2929.2441 2943.3962 2952.1636 2982.1648 2987.9481 2988.0879 3002.1371 3006.2623 3012.9966 3032.9085 3098.2604 3102.2977 3111.0827 3114.6034 3.0386 3.3895 3.3021 4.1572 2.9578 2.7180 2.4983 2.9276 3.0943 1.3693 1.3764 1.3242 1.6206 2.1854 2.2191 2.6988 3.1151 2.7541 4.0402 2.9922 2.9542 3.0904 2.8857 2.7006 2.7443 2.6526 2.8281 2.4311 2.7579 2.5455 2.5077 2.8287 2.5438 2.6950 2.8615 2.1126 1.8930 1.8208 1.6121 1.7930 1.6672 1.4411 1.7910 1.1351 1.1532 1.1222 1.1114 1.2431 1.2059 1.2687 1.2818 1.3226 1.3633 1.4725 1.1560 1.1473 1.0553 1.0525 1.0497 1.0726 1.0746 1.0768 1.0515 1.0812 1.0667 1.0672 1.0841 1.0402 1.0516 1.0524 1.0407 1.0633 1.0585 1.1005 1.1023 1.1019 1.1026 1.0353 1.1039 1.1002 1.0965 1.0974 1.1006 1.1001 0.0008 0.0027 0.0038 0.0074 0.0104 0.0102 0.0203 0.0308 0.0568 0.0308 0.0375 0.0393 0.0519 0.0983 0.1010 0.1401 0.1770 0.2338 0.4756 0.4632 0.4872 0.5662 0.9677 1.0104 1.0383 1.0244 1.3860 1.2432 1.5890 1.4883 1.5709 1.7893 1.6683 1.7886 1.9288 1.4897 1.3657 1.3238 1.1865 1.3301 1.3077 1.1405 1.4317 0.9682 0.9867 1.0424 1.0419 1.2705 1.2429 1.3990 1.4185 1.4953 1.5536 1.7112 1.4043 1.3941 1.3190 1.3168 1.3143 1.3457 1.3488 1.3570 1.3316 1.3799 1.3738 1.3772 5.3488 5.2026 5.2860 5.3057 5.2611 5.4273 5.4355 5.7666 5.7984 5.7969 5.8552 5.5126 5.9043 5.9625 6.2014 6.2229 6.2765 6.2879 1.7169 1.4506 0.4846 1.4111 1.8615 17.8475 1.8561 4.0175 2.2642 0.7174 1.7997 5.6572 1.0059 8.8248 2.7250 6.1015 0.6802 0.9787 11.5461 1.2344 0.8487 2.8734 28.1254 39.6505 19.9997 14.9866 127.4067 52.0269 28.9128 31.2491 94.3713 43.4661 5.0552 43.6448 151.3163 140.7112 7.4953 27.0126 7.1822 12.5279 8.6778 14.5717 6.1914 0.8629 11.7486 5.8758 5.6607 32.7980 35.8001 7.2978 2.3522 7.8740 28.6140 10.8427 0.1417 0.7446 10.6983 10.5573 3.9154 20.3103 24.3469 7.5864 0.8220 13.3710 4.6117 8.5709 59.9091 72.3180 26.5202 95.1476 109.2538 16.0573 99.0895 102.6266 55.1532 65.3616 61.1978 16.5907 57.4574 15.8750 34.6046 28.3348 27.5772 22.4144 8 8 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 1 1 -0.03 -0.02 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