Gaussian 09 GINC-KIMIK2124 CBGUSER 000040847 EM64L-G09RevD.01 9-May-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 152.1058 0 1 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14089.inp" -scrdir="/scratch/" chk=000040847.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 000040847 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 7 12 9 4 5 7 6 13 14 9 15 16 10 17 18 8 9 19 20 11 21 22 23 24 25 26 27 28 1.3661 1.4192 1.2268 1.4896 1.4958 1.3408 1.5296 1.097 1.0969 1.5088 1.0924 1.0918 1.5291 1.0974 1.0965 1.4867 1.5067 1.0919 1.092 1.5205 1.0962 1.0962 1.0944 1.0947 1.0947 1.0953 1.094 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 6 6 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 3 7 7 7 9 9 19 2 2 5 6 6 6 11 11 21 10 10 10 23 23 24 1 1 1 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 7 7 6 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 8 8 9 19 20 19 20 20 5 8 8 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.3039 119.0387 128.695 112.2663 111.9624 108.8377 110.329 109.8427 109.3189 106.3944 99.9159 111.9009 112.7084 110.1871 109.3363 112.1125 111.3337 109.8564 110.3846 109.6293 108.4849 107.0459 127.7267 117.5428 114.7305 99.0379 112.4509 111.9379 110.1768 110.3854 112.1268 122.9763 122.9743 114.0494 111.5008 109.8971 109.8284 109.0585 109.2181 107.2361 110.2567 111.0195 110.9896 108.0692 108.0859 108.3135 111.209 108.0824 111.2767 107.9968 110.1415 107.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 7 7 7 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 8 26 27 28 6 13 14 6 13 14 9 15 16 9 15 16 1 8 1 8 10 17 18 10 17 18 10 17 18 2 8 2 8 2 8 11 21 22 11 21 22 11 21 22 9 19 20 9 19 20 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 -90.0081 90.0005 -62.4225 179.1964 60.7725 -61.9021 59.7185 176.1052 118.1208 -120.2587 -3.872 -179.9691 -63.3635 64.084 0.0116 116.6172 -115.9352 -0.0088 179.9828 -179.9872 0.0044 178.5952 -59.771 58.0482 57.5541 179.1878 -62.993 -58.8356 62.7982 -179.3826 -179.959 -0.0239 62.1549 -117.91 -61.491 118.4441 -178.4899 -57.4381 60.3037 59.7444 -179.2038 -61.462 -56.8317 64.2201 -178.0381 179.9745 -63.6903 63.5952 -0.018 116.3172 -116.3973 179.9609 0.0258 61.899 -118.036 -62.4788 117.5861 -179.8401 60.4247 -60.1033 58.6203 -61.115 178.357 -58.2789 -178.0141 61.4578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5121 LenP2D= 17438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00375 0.00382 0.00497 0.00558 0.00772 0.01059 0.01284 0.01372 0.01846 0.02354 0.03551 0.03564 0.04061 0.04522 0.04843 0.04863 0.05491 0.05547 0.05607 0.05863 0.06344 0.07127 0.08296 0.08438 0.08542 0.08839 0.09259 0.09635 0.10097 0.10204 0.10757 0.12173 0.12269 0.12977 0.15446 0.16000 0.16004 0.16014 0.16182 0.16383 0.21814 0.21914 0.22077 0.23045 0.24046 0.24428 0.24829 0.25044 0.25947 0.29461 0.29597 0.30438 0.30518 0.30815 0.32275 0.32894 0.33627 0.33984 0.34023 0.34051 0.34086 0.34105 0.34150 0.34203 0.34246 0.34276 0.34301 0.34366 0.34483 0.34572 0.34607 0.34713 0.35249 0.40388 0.50610 0.54581 0.92570 RFO step: Lambda=-1.27787718D-07. 1 2 3 0.00229458 0.00000311 0.00000000 0.00000272 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65595 2.77581 2.36589 2.85094 2.87429 2.58304 2.93579 2.10130 2.08927 2.90600 2.09839 2.09652 2.92030 2.09535 2.09667 2.87092 2.91767 2.09432 2.09581 2.91723 2.09667 2.09579 2.08926 2.09100 2.09078 2.09189 2.07931 2.09302 2.03414 2.15138 2.20711 1.92423 1.98725 1.91343 1.90272 1.88604 1.90914 1.86108 1.82299 1.98124 1.98612 1.91616 1.91263 1.84492 1.96237 1.90576 1.91804 1.91267 1.90287 1.85929 2.13812 2.15396 1.98802 1.78669 2.00268 1.98483 1.91333 1.91474 1.86016 2.19794 2.18243 1.90281 1.97131 1.90423 1.90478 1.91243 1.91341 1.85396 1.94578 1.93750 1.93762 1.88098 1.88114 1.87803 1.94833 1.83870 1.94201 1.90875 1.91080 1.91381 -2.68824 0.54289 -1.01586 -3.08587 1.12459 -1.04293 1.07205 3.10334 2.13477 -2.03343 -0.00215 -3.10998 -1.02320 1.08807 0.00065 2.08744 -2.08448 0.05364 3.11350 -3.05578 0.00409 3.13194 -1.02447 1.00900 1.00177 3.12854 -1.12117 -1.01786 1.10891 -3.14079 3.13704 -0.00494 1.00692 -2.13506 -1.01210 2.12910 3.13753 -1.01428 1.00450 1.01469 -3.13712 -1.11834 -1.01410 1.11728 3.13606 3.05213 -1.15993 0.98812 -0.00689 2.06423 -2.07090 -3.13505 0.00693 1.01500 -2.12621 -1.02202 2.11996 3.13382 1.03646 -1.05173 1.00706 -1.09030 3.10469 -1.02119 -3.11854 1.07645 -0.00013 0.00011 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00017 -0.00001 0.00001 0.00009 0.00005 -0.00007 -0.00003 -0.00004 0.00000 -0.00010 -0.00005 0.00003 -0.00002 -0.00001 0.00008 0.00002 -0.00012 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00025 -0.00005 0.00001 0.00003 -0.00007 -0.00009 -0.00003 0.00013 0.00007 0.00001 -0.00010 -0.00016 -0.00003 0.00001 -0.00007 0.00034 -0.00006 -0.00001 0.00010 -0.00006 -0.00002 0.00006 -0.00036 0.00031 0.00001 -0.00008 0.00048 -0.00055 -0.00027 -0.00002 0.00039 -0.00006 -0.00008 0.00013 0.00001 0.00002 0.00004 -0.00005 -0.00007 0.00005 -0.00006 0.00007 0.00004 -0.00004 -0.00003 0.00002 0.00020 0.00004 -0.00030 -0.00024 0.00026 0.00002 -0.00014 0.00018 0.00251 0.00266 0.00277 0.00091 0.00096 0.00090 0.00137 0.00142 0.00136 -0.00010 -0.00024 0.00007 -0.00049 -0.00063 -0.00033 0.00031 0.00003 0.00072 0.00044 0.00012 0.00000 0.00012 0.00019 0.00007 0.00019 0.00008 -0.00005 0.00007 0.00054 0.00037 0.00078 0.00061 0.00041 0.00024 -0.00021 -0.00024 -0.00015 -0.00011 -0.00015 -0.00006 -0.00013 -0.00017 -0.00008 -0.00050 -0.00064 -0.00017 -0.00018 -0.00032 0.00016 -0.00030 -0.00014 -0.00069 -0.00053 -0.00100 -0.00083 -0.00008 -0.00004 -0.00013 -0.00008 -0.00003 -0.00013 -0.00007 -0.00003 -0.00012 -0.00008 0.00040 0.00001 0.00008 0.00001 0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00008 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00008 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00006 -0.00017 0.00003 -0.00007 0.00002 0.00005 0.00008 -0.00003 -0.00006 0.00001 -0.00005 0.00000 -0.00016 0.00023 -0.00005 0.00003 -0.00006 0.00005 0.00004 -0.00007 0.00002 -0.00004 -0.00001 0.00009 -0.00010 -0.00003 0.00002 -0.00005 0.00006 -0.00011 0.00010 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00025 -0.00002 -0.00003 0.00012 0.00001 0.00017 -0.00057 -0.00003 0.00106 0.00105 0.00087 0.00100 0.00101 0.00098 0.00155 0.00156 0.00153 0.00038 0.00023 0.00021 -0.00010 -0.00024 -0.00027 -0.00013 -0.00063 0.00036 -0.00014 -0.00005 0.00004 0.00001 -0.00014 -0.00005 -0.00008 -0.00005 0.00004 0.00001 0.00095 0.00029 0.00116 0.00050 0.00125 0.00058 -0.00004 -0.00001 -0.00006 -0.00014 -0.00012 -0.00017 -0.00012 -0.00009 -0.00014 -0.00019 -0.00033 -0.00035 0.00030 0.00016 0.00014 -0.00101 -0.00035 -0.00091 -0.00025 -0.00088 -0.00022 -0.00007 -0.00008 -0.00005 -0.00007 -0.00009 -0.00005 -0.00007 -0.00009 -0.00005 -0.00033 0.00023 0.00000 0.00008 0.00011 0.00010 -0.00008 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 0.00004 -0.00001 -0.00003 0.00007 0.00009 -0.00010 0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00008 0.00008 -0.00002 -0.00006 0.00006 -0.00003 -0.00001 -0.00007 0.00007 0.00008 -0.00004 -0.00010 -0.00032 0.00020 -0.00004 -0.00003 0.00027 -0.00001 0.00003 0.00003 -0.00004 -0.00006 0.00004 -0.00027 0.00022 -0.00001 -0.00007 0.00043 -0.00049 -0.00037 0.00009 0.00037 -0.00001 -0.00012 0.00012 0.00006 -0.00001 0.00000 -0.00004 -0.00005 0.00004 -0.00003 0.00005 0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00003 -0.00033 -0.00012 0.00027 0.00019 -0.00071 0.00016 0.00357 0.00372 0.00365 0.00191 0.00197 0.00188 0.00292 0.00299 0.00289 0.00028 0.00000 0.00027 -0.00059 -0.00087 -0.00060 0.00018 -0.00060 0.00108 0.00030 0.00007 0.00004 0.00013 0.00005 0.00002 0.00011 0.00002 -0.00001 0.00008 0.00149 0.00066 0.00194 0.00111 0.00166 0.00082 -0.00024 -0.00026 -0.00022 -0.00025 -0.00027 -0.00023 -0.00025 -0.00026 -0.00022 -0.00069 -0.00097 -0.00052 0.00012 -0.00016 0.00029 -0.00131 -0.00049 -0.00160 -0.00078 -0.00188 -0.00105 -0.00015 -0.00012 -0.00018 -0.00015 -0.00012 -0.00018 -0.00015 -0.00012 -0.00017 2.65562 2.77605 2.36589 2.85103 2.87439 2.58314 2.93571 2.10129 2.08925 2.90599 2.09838 2.09643 2.92034 2.09534 2.09665 2.87099 2.91776 2.09422 2.09584 2.91725 2.09666 2.09579 2.08928 2.09099 2.09078 2.09185 2.07932 2.09295 2.03423 2.15136 2.20704 1.92429 1.98723 1.91341 1.90266 1.88611 1.90922 1.86104 1.82289 1.98092 1.98632 1.91612 1.91260 1.84519 1.96236 1.90580 1.91808 1.91263 1.90281 1.85933 2.13785 2.15418 1.98801 1.78663 2.00312 1.98434 1.91296 1.91483 1.86053 2.19793 2.18232 1.90294 1.97137 1.90422 1.90477 1.91239 1.91337 1.85400 1.94575 1.93755 1.93764 1.88095 1.88112 1.87804 1.94829 1.83873 1.94169 1.90863 1.91107 1.91400 -2.68895 0.54305 -1.01230 -3.08215 1.12824 -1.04103 1.07403 3.10521 2.13769 -2.03044 0.00074 -3.10970 -1.02320 1.08834 0.00006 2.08657 -2.08508 0.05381 3.11290 -3.05469 0.00439 3.13201 -1.02444 1.00913 1.00182 3.12855 -1.12106 -1.01784 1.10890 -3.14072 3.13853 -0.00428 1.00886 -2.13395 -1.01045 2.12993 3.13729 -1.01454 1.00429 1.01444 -3.13739 -1.11857 -1.01434 1.11702 3.13584 3.05144 -1.16090 0.98760 -0.00677 2.06408 -2.07060 -3.13636 0.00644 1.01340 -2.12699 -1.02390 2.11890 3.13367 1.03634 -1.05190 1.00691 -1.09042 3.10451 -1.02133 -3.11866 1.07627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000018 0.009449 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.353513e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 7 12 9 4 5 7 6 13 14 9 15 16 10 17 18 8 9 19 20 11 21 22 23 24 25 26 27 28 1.4055 1.4689 1.252 1.5087 1.521 1.3669 1.5536 1.112 1.1056 1.5378 1.1104 1.1094 1.5454 1.1088 1.1095 1.5192 1.544 1.1083 1.1091 1.5437 1.1095 1.109 1.1056 1.1065 1.1064 1.107 1.1003 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 3 3 3 6 6 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 3 7 7 7 9 9 19 2 2 5 6 6 6 11 11 21 10 10 10 23 23 24 1 1 1 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 7 7 6 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 8 8 9 19 20 19 20 20 5 8 8 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.5478 123.265 126.4579 110.2503 113.8611 109.6314 109.018 108.0621 109.3857 106.6322 104.4496 113.5167 113.7961 109.7878 109.5858 105.7059 112.4353 109.1922 109.8957 109.5878 109.0262 106.5295 122.5052 123.4126 113.9053 102.37 114.7452 113.7225 109.6259 109.7067 106.5793 125.9326 125.0443 109.0231 112.948 109.1041 109.1356 109.5741 109.6305 106.2242 111.4848 111.0105 111.0173 107.7723 107.7812 107.6034 111.6314 105.3497 111.2692 109.3635 109.4807 109.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 7 7 7 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 7 7 19 19 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 8 26 27 28 6 13 14 6 13 14 9 15 16 9 15 16 1 8 1 8 10 17 18 10 17 18 10 17 18 2 8 2 8 2 8 11 21 22 11 21 22 11 21 22 9 19 20 9 19 20 2 5 2 5 2 5 23 24 25 23 24 25 23 24 -154.0245 31.1052 -58.2047 -176.8072 64.4343 -59.7556 61.4242 177.8081 122.3134 -116.5069 -0.123 -178.1889 -58.6251 62.3416 0.0375 119.6013 -119.4319 3.0731 178.3904 -175.0831 0.2342 179.447 -58.6981 57.8117 57.3971 179.2519 -64.2383 -58.3189 63.536 -179.9543 179.7392 -0.283 57.6922 -122.3301 -57.9891 121.9886 179.7672 -58.1141 57.5537 58.1373 -179.744 -64.0761 -58.1035 64.0152 179.6831 174.8742 -66.4592 56.6153 -0.3946 118.2719 -118.6536 -179.6251 0.3969 58.155 -121.8229 -58.5575 121.4645 179.5547 59.385 -60.2597 57.7001 -62.4696 177.8857 -58.5097 -178.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722886 0.000000 2.430112 3.491069 0.000000 3.109039 4.868306 1.489601 0.000000 3.688004 2.407564 1.495765 2.572792 0.000000 4.180562 5.405607 2.502597 1.529623 3.121946 0.000000 1.366082 3.469169 1.340793 2.552234 2.356875 3.593948 0.000000 2.440237 2.405645 2.382409 3.832798 2.529747 4.718569 1.486706 0.000000 3.582246 1.226755 2.300240 3.730962 1.508816 4.397831 2.276898 1.506718 0.000000 5.268955 6.875990 3.854432 2.525767 4.527662 1.529051 4.911287 6.153324 5.871530 0.000000 6.483250 7.683519 5.022643 3.878906 5.466205 2.520755 6.075208 7.197371 6.795252 1.520513 0.000000 1.419188 5.375978 3.189784 3.684532 4.399770 4.313934 2.299786 3.175934 4.294119 5.350803 6.342222 0.000000 3.843990 5.150512 2.116048 1.097024 2.832499 2.163882 3.234419 4.391342 4.104862 2.749440 4.157864 4.636421 0.000000 2.743318 5.624270 2.134784 1.096869 3.492121 2.157078 2.709862 4.166013 4.423533 2.751469 4.171482 3.240158 1.756654 0.000000 4.354048 2.764947 2.156274 2.904673 1.092375 3.582304 3.083499 3.242533 2.146473 4.784697 5.784529 5.257413 2.733319 3.862376 0.000000 4.359668 2.747717 2.165677 2.921485 1.091784 2.900163 3.086920 3.236778 2.135276 4.317714 4.978604 4.786295 3.290289 3.910844 1.811948 0.000000 3.990006 5.484211 2.754461 2.164309 3.459124 1.097362 3.543010 4.614699 4.478678 2.160912 2.761001 3.772467 3.071534 2.508233 4.174548 3.122372 0.000000 4.826667 5.002361 2.748879 2.170346 2.795673 1.096474 3.970319 4.829907 4.171263 2.145548 2.719801 5.033651 2.524728 3.070582 3.162761 2.293902 1.764052 0.000000 2.798248 2.761083 3.108944 4.495317 3.243063 5.152831 2.154635 1.091911 2.144151 6.617371 7.520935 3.059362 5.209212 4.765026 4.106110 3.678255 4.822268 5.271228 0.000000 2.790082 2.767730 3.104208 4.489239 3.242298 5.570325 2.148473 1.092032 2.146861 6.937442 8.083197 3.754764 4.881709 4.730929 3.684309 4.099957 5.565992 5.707241 1.811920 0.000000 5.726550 7.073167 4.131295 2.748903 4.675282 2.163486 5.291333 6.509204 6.110169 1.096240 2.145288 6.040054 2.516204 3.069439 4.677822 4.572216 3.068864 2.504606 7.115356 7.190247 0.000000 5.073784 7.439773 4.159899 2.770625 5.117554 2.162593 5.007171 6.376896 6.344532 1.096214 2.147313 5.060840 3.094102 2.542291 5.433970 5.046698 2.502817 3.056830 6.810739 7.109333 1.765102 0.000000 7.299309 8.715297 5.944003 4.678899 6.447124 3.471331 6.989329 8.179156 7.809079 2.159149 1.094393 7.163769 4.825157 4.838703 6.680738 6.012560 3.761033 3.726393 8.535776 9.025729 2.472977 2.473215 0.000000 6.938185 7.428467 5.172054 4.193072 5.309542 2.784189 6.327424 7.294094 6.674233 2.168963 1.094701 6.878049 4.367614 4.726164 5.550679 4.680870 3.129633 2.528909 7.629592 8.197606 2.500580 3.066104 1.771792 0.000000 6.406132 7.777333 5.193478 4.206757 5.702585 2.781185 6.088950 7.173509 6.888052 2.168574 1.094682 6.029935 4.726238 4.400425 6.202985 5.144479 2.569795 3.076271 7.342082 8.124723 3.064450 2.504736 1.771962 1.774762 0.000000 2.082921 5.068361 3.622520 4.399164 4.552977 4.900933 2.608351 2.967685 4.144788 6.080568 6.944245 1.095326 5.369966 4.150865 5.503047 4.853354 4.254544 5.460440 2.485704 3.590747 6.810284 5.906985 7.838360 7.378607 6.547112 0.000000 2.043251 6.388453 4.132899 4.435728 5.424472 5.095971 3.230159 4.095322 5.313351 5.933586 6.936533 1.094047 5.329350 3.769849 6.221598 5.849952 4.556290 5.923376 3.965813 4.497566 6.622470 5.459361 7.656324 7.588766 6.591550 1.771204 0.000000 2.083839 5.589719 3.035562 3.203143 4.264514 3.509105 2.596759 3.667343 4.476242 4.464095 5.342347 1.095450 4.250375 2.779321 5.152964 4.454945 2.835710 4.295409 3.589221 4.428565 5.261735 4.173052 6.160405 5.917787 4.967348 1.796129 1.771336 0.000000 1.2650095 0.5085600 0.3941183 -9.90398 -9.90347 -9.90250 -9.89496 -9.89277 -9.88945 -9.87929 -0.98489 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-0.02924 -0.01622 0.01284 0.02686 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13219 0.85953 0.93618 0.88492 1.35119 1.02237 1.10861 0.44454 0.19181 0.30238 1.13248 0.85919 0.97753 0.83341 1.21755 1.21371 0.96084 0.33078 0.31037 0.32621 1.17433 0.81391 0.74834 0.35507 0.91406 0.89070 0.80209 -0.10645 -0.16570 0.18671 1.17419 0.81415 0.72264 0.66436 0.87320 0.93739 0.89641 0.08214 0.25394 0.15150 1.17414 0.81413 0.72815 0.63733 0.88582 0.91497 0.93644 0.12662 0.13652 0.26606 1.17427 0.81421 0.72741 0.59923 0.86756 0.91830 0.88636 0.05031 0.19132 0.14201 1.17434 0.81383 0.75866 0.35868 0.92861 0.78868 0.85257 0.12371 0.00299 0.18574 1.17413 0.81414 0.72951 0.60044 0.92121 0.88267 0.93978 0.14743 0.09275 0.27388 1.17466 0.81382 0.79833 0.35486 0.88905 0.90038 0.66717 0.07473 0.07052 0.15315 1.17425 0.81426 0.72605 0.59026 0.86306 0.91831 0.89487 0.05707 0.19144 0.13275 1.17422 0.81433 0.72642 0.67102 0.90613 0.91769 0.90005 0.19102 0.21634 0.18293 1.17429 0.81428 0.74763 0.66694 0.95004 0.93396 0.78186 0.17949 0.19559 0.09687 0.51558 0.26842 0.51618 0.24448 0.51072 0.22933 0.51172 0.22936 0.51841 0.27363 0.52061 0.27531 0.51155 0.23151 0.50824 0.22055 0.51911 0.27788 0.51948 0.27475 0.51590 0.26311 0.51546 0.27210 0.51556 0.27277 0.51987 0.27016 0.51753 0.24426 0.51916 0.26355 2.9097 -1.8363 -0.7918 3.5307 -80.6085 -77.7089 -72.1460 8.1155 0.1591 7.3528 -3.7874 -0.8877 4.6751 8.1155 0.1591 7.3528 -10.6974 -20.2983 6.6677 15.6640 -30.2337 12.4616 -15.3651 3.1802 -4.1498 -10.6304 -2731.2075 -934.3130 -241.8592 61.5110 -0.7680 23.9634 26.4876 13.4649 -6.8471 -682.7472 -478.3587 -196.4110 26.0128 0.5134 -10.1402 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 0 152.1058 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926671 0.000000 2.430726 3.635450 0.000000 3.019455 5.048160 1.508655 0.000000 3.718424 2.488343 1.521008 2.665862 0.000000 4.198672 5.654433 2.566278 1.553555 3.262658 0.000000 1.405467 3.604743 1.366884 2.568114 2.370873 3.687242 0.000000 2.575844 2.484181 2.420623 3.880635 2.509265 4.849312 1.519227 0.000000 3.749691 1.251974 2.417755 3.876732 1.537788 4.606597 2.386808 1.543963 0.000000 5.236194 7.148586 3.932884 2.575681 4.703544 1.545355 4.996753 6.282568 6.097815 0.000000 6.521138 8.020992 5.140982 3.959020 5.688540 2.575172 6.213440 7.389131 7.077095 1.543732 0.000000 1.468897 5.448179 3.687739 4.398702 4.779975 5.397296 2.445081 2.980432 4.429060 6.445807 7.610869 0.000000 3.720987 5.357061 2.153996 1.111958 2.969784 2.172829 3.254766 4.447895 4.270703 2.778703 4.221353 5.174761 0.000000 2.571098 5.771083 2.141362 1.105593 3.560064 2.185428 2.681722 4.172928 4.539351 2.804429 4.244067 3.904535 1.778355 0.000000 4.410434 2.828641 2.212316 3.013900 1.110421 3.682066 3.148194 3.270356 2.180365 4.935329 5.960301 5.583248 2.895721 3.977232 0.000000 4.452736 2.826593 2.214953 3.041611 1.109431 3.080609 3.149050 3.265247 2.177025 4.537777 5.249649 5.430215 3.445754 4.013147 1.769418 0.000000 4.076670 5.706500 2.809168 2.185305 3.552947 1.108809 3.649718 4.751839 4.666693 2.183229 2.808829 5.046239 3.090055 2.536193 4.236117 3.244664 0.000000 4.879318 5.273345 2.813760 2.194930 2.951719 1.109511 4.081724 4.983360 4.393059 2.176476 2.800022 6.075982 2.535152 3.103791 3.234542 2.499758 1.777780 0.000000 3.007922 2.820457 3.194151 4.598002 3.263086 5.361110 2.223925 1.108265 2.182093 6.822096 7.799401 2.927148 5.317187 4.814942 4.157879 3.756176 5.041406 5.510678 0.000000 2.932642 2.824385 3.186879 4.574771 3.262015 5.726286 2.212181 1.109052 2.183721 7.090618 8.294161 3.190511 4.972861 4.778291 3.760667 4.153783 5.729217 5.880643 1.777552 0.000000 5.651402 7.347657 4.206069 2.797784 4.864684 2.177490 5.362111 6.625042 6.333887 1.109512 2.182151 6.979381 2.539392 3.124934 4.846446 4.805111 3.095189 2.527741 7.304022 7.328542 0.000000 4.982397 7.671562 4.209008 2.793641 5.256868 2.177553 5.048538 6.460757 6.533752 1.109047 2.182532 6.112215 3.094604 2.565737 5.569499 5.236414 2.536409 3.090571 6.965396 7.215693 1.774429 0.000000 7.319841 9.062390 6.072801 4.774078 6.684493 3.538346 7.128658 8.371901 8.099586 2.203551 1.105590 8.418693 4.901041 4.929917 6.879179 6.298605 3.826864 3.813797 8.813762 9.236898 2.527053 2.532792 0.000000 7.010073 7.794214 5.304942 4.285042 5.553901 2.839305 6.490062 7.513925 6.977403 2.198260 1.106509 8.136493 4.450191 4.810878 5.731596 4.969206 3.165883 2.610780 7.938296 8.437442 2.551025 3.108978 1.787039 0.000000 6.485059 8.112314 5.314634 4.287159 5.911363 2.846184 6.239264 7.377364 7.169989 2.198260 1.106395 7.407563 4.793693 4.468793 6.365937 5.400113 2.628396 3.170284 7.635629 8.347011 3.108680 2.546498 1.787048 1.785765 0.000000 2.140537 5.132094 4.107360 5.062496 4.949777 6.153731 2.748089 2.735922 4.278272 7.302648 8.495312 1.106983 5.739209 4.708369 5.693256 5.685173 5.863258 6.710386 2.615138 2.618312 7.764902 7.054303 9.341644 8.938674 8.331688 0.000000 2.055252 6.502644 4.460668 4.902602 5.693083 5.920779 3.327873 4.020923 5.457701 6.766889 7.960453 1.100326 5.618862 4.192765 6.430404 6.363391 5.592369 6.723404 4.020140 4.113713 7.285016 6.264003 8.665388 8.601859 7.755374 1.801066 0.000000 2.136523 5.516742 3.909862 4.625711 4.908289 5.338488 2.787514 3.211809 4.550844 6.432436 7.422880 1.107581 5.553147 4.203451 5.851792 5.354590 4.775667 5.991174 2.834737 3.681510 7.111662 6.131222 8.272858 7.934737 7.071052 1.808289 1.804778 0.000000 1.1889237 0.4639724 0.3529861 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= 149 149 149 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5051 LenP2D= 17040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.07D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.041167013519 -540.078777574542 -0.037610561023 -540.269624498877 -0.190846924334 -540.277580141575 -0.007955642698 -540.342873328238 -0.065293186663 -540.344560181338 -0.001686853100 -540.344775658158 -0.000215476820 -540.344821430348 -0.000045772190 -540.344823445711 -0.000002015363 -540.344733881943 0.000089563767 -540.344734030065 -0.000000148122 -540.344733992567 0.000000037498 -540.344734063263 -0.000000070696 -540.344734067103 -0.000000003839 -540.344734067152 -0.000000000049 -540.344734067182 -0.000000000030 -540.344734067180 0.000000000001 -540.344734067 17 5.386596435214e+02 -2.681746123774e+03 8.917593532518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14478037e+00 -7.22459451e-01 -3.11524344e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004983260 -0.020181701 0.026840944 -0.030321696 0.035404005 -0.011392407 0.026727313 0.003642345 0.009342226 -0.004330090 -0.009255948 -0.000810169 -0.006545240 -0.019557069 0.000766674 0.005884384 -0.000633925 0.006059177 -0.011289715 0.003032940 0.001587239 0.012715189 0.004216643 0.003707986 -0.008460331 0.008355459 -0.002219357 -0.000878693 0.001053618 -0.004099467 0.006059771 -0.000264013 -0.000029581 0.006256673 -0.021382493 -0.014981622 0.003464056 0.004799770 0.006561434 0.000930905 -0.006487598 0.001679913 0.002856122 0.010303309 0.003407205 0.004861921 0.009372244 -0.002476024 -0.001489397 -0.003127189 -0.006363677 -0.001430385 0.007104982 -0.001954717 -0.009535698 -0.002887631 -0.005900954 -0.009965520 -0.003223769 0.000454272 -0.000264021 0.002414209 0.007718897 0.000305526 -0.007480060 0.002948034 0.008021698 0.000025080 -0.000040805 -0.000292926 0.007017172 -0.002093728 -0.000166845 -0.002575217 -0.006931109 -0.004391527 0.002220798 -0.008921271 -0.000593211 -0.005534343 0.002056167 0.006888478 0.003628383 -0.004915282 0.035404005 0.009369922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.366714873284 -540.366729823492 -0.000014950208 -540.366729683824 0.000000139668 -540.366729862318 -0.000000178494 -540.366729866258 -0.000000003940 -540.366729867530 -0.000000001271 -540.366729867598 -0.000000000069 -540.366729867598 0.000000000000 -540.366729867602 -0.000000000005 -540.366729868 9 5.376420746391e+02 -2.638191721308e+03 8.707378145329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.788924 -18.762502 -9.997942 -9.953935 -9.952910 -9.918238 -9.909034 -9.902089 -9.892766 -9.889257 -9.889034 -9.879926 -0.963026 -0.958534 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1.035004 1.053754 1.064182 1.076041 1.087500 1.095220 1.118036 1.118745 1.171035 1.182424 1.194364 1.199878 1.253700 1.305571 1.340202 1.377008 1.449637 1.669279 1.739599 22.377843 22.459039 22.513049 22.538505 22.611750 22.625736 22.650272 22.668812 22.682542 22.764246 41.528509 41.553418 29.117034 29.116771 15.957208 15.956047 15.958476 15.954912 15.955127 15.955033 15.957193 15.958737 15.958570 15.957710 2.537933 2.664657 1.525396 1.347182 1.428836 1.606549 1.461867 1.626673 1.531822 1.259986 1.456123 1.695577 1.483303 0.999493 0.965153 1.150659 1.199519 1.573502 1.034875 1.340560 1.192022 1.589348 1.339594 1.262219 1.408525 1.589325 1.287735 1.694752 1.434646 1.326232 1.066370 1.960159 2.303089 1.674536 1.972675 1.629319 1.848315 1.180525 1.012770 1.139677 1.188235 1.137070 1.045784 1.200796 1.041830 1.171564 1.614657 1.324463 1.243655 1.401671 1.244306 1.372474 0.954916 1.332826 1.319106 1.316783 0.930101 1.419521 1.168260 1.207822 1.961142 1.417234 1.388894 1.443206 1.619977 1.473899 1.300012 1.577023 1.682915 1.293102 1.822356 1.838117 1.963580 1.907218 2.001957 1.677822 2.107031 1.327108 1.519506 2.053634 1.941729 1.708009 1.818799 2.532756 2.276386 2.145992 2.721528 2.057984 2.177188 2.636344 2.332882 1.847819 2.126851 2.157787 2.217621 2.529779 2.409781 2.582186 2.758686 3.002541 2.856343 3.054642 2.747790 2.915347 3.107800 2.957574 2.769420 2.982377 2.772211 2.742788 2.713983 2.579903 2.592559 2.592393 2.602675 2.654612 2.715749 2.746892 2.714033 2.711613 2.554017 2.911543 2.717860 2.881695 2.714922 2.785477 5.097441 5.372341 57.410943 57.406175 57.392331 57.413639 57.410386 57.400843 57.377048 57.379766 57.386548 57.397193 105.844140 105.842893 5.376420746391D+02 PT1553.600S Tue May 9 18:06:44 2017 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233715 -0.162074 0.386940 -0.569918 -0.620194 -0.370976 0.012191 -0.575936 0.103328 -0.362308 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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 -18.78892 -18.76250 -9.99794 -9.95394 -9.95291 -9.91824 -9.90903 -9.90209 -9.89277 -9.88926 -9.88903 -9.87993 -0.96303 -0.95853 -0.77567 -0.71788 -0.67644 -0.66410 -0.64172 -0.59942 -0.55699 -0.51509 -0.49845 -0.47989 -0.44291 -0.43358 -0.41761 -0.40635 -0.40304 -0.38467 -0.37923 -0.36896 -0.36645 -0.35966 -0.35330 -0.34060 -0.32559 -0.31313 -0.29863 -0.29548 -0.28915 -0.28174 -0.27550 -0.26363 -0.20380 -0.18077 -0.07035 -0.00664 0.03601 0.07468 0.08691 0.09450 0.10106 0.11244 0.12469 0.13422 0.13545 0.14233 0.15149 0.15440 0.16023 0.16294 0.16558 0.17920 0.18245 0.19049 0.19299 0.19688 0.20116 0.21259 0.22063 0.22398 0.23281 0.24238 0.24470 0.25329 0.27077 0.27861 0.28180 0.28536 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.60736 0.85338 0.90615 0.89055 0.05533 0.17413 0.14589 1.17426 0.81436 0.72474 0.68564 0.89464 0.90649 0.89828 0.18700 0.21222 0.19874 1.17436 0.81431 0.74826 0.68246 0.89570 0.86076 0.87448 0.15374 0.15340 0.15736 0.50968 0.29057 0.51087 0.24623 0.50370 0.24962 0.50464 0.24402 0.51329 0.27932 0.51516 0.29247 0.50456 0.24466 0.50263 0.24210 0.51390 0.29212 0.51409 0.28642 0.51128 0.27221 0.51085 0.27952 0.51086 0.27833 0.51409 0.26247 0.51321 0.24612 0.51241 0.26977 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.259873 -0.178619 0.341309 -0.539173 -0.622474 -0.361742 0.080074 -0.585574 0.124490 -0.346050 -0.696374 -0.514840 0.199747 0.242906 0.246677 0.251335 0.207384 0.192374 0.250787 0.255269 0.193988 0.199490 0.216513 0.209626 0.210806 0.223446 0.240673 0.217824 0.00000 4.53241784e-01 -1.01711202e+00 -2.46181001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1520 -2.5852 -0.6257 2.8986 -78.4841 -73.8717 -72.2522 13.4218 0.4940 5.9892 -3.6147 0.9977 2.6171 13.4218 0.4940 5.9892 -25.8133 -31.9497 14.2582 -6.6921 -42.8142 13.1038 -19.2193 1.6702 -0.4397 -9.4166 -3047.1484 -1008.5310 -206.2202 -24.5145 -56.5034 -42.1028 13.0537 -43.3178 -13.9030 -726.8810 -524.5715 -212.8143 20.4994 -14.9878 -46.3533 0 -540.3667299 2.501E-9 4.34E-5 -2.6874743,0.7417311,1.9457432,9.9788118,0.3672423,4.4528309 C01 [X(C10H16O2)] 0.4532418 -1.017112 -0.246181 @ 0.000078921 0.000199543 0.000077160 0.000004765 -0.000003819 -0.000025365 0.000006651 -0.000018718 -0.000021043 0.000037404 0.000003246 0.000011352 0.000030795 0.000096662 -0.000043947 -0.000028920 0.000009330 -0.000000093 -0.000009820 -0.000166090 0.000014636 -0.000075894 -0.000027672 -0.000061511 0.000006498 0.000006486 0.000074047 0.000002785 -0.000006823 0.000005833 -0.000003138 0.000004085 -0.000010334 -0.000105251 -0.000081689 -0.000128430 -0.000005353 -0.000019192 0.000000434 0.000002324 0.000002633 -0.000012581 -0.000008812 -0.000037729 0.000025583 -0.000020208 -0.000021989 0.000017969 0.000001793 0.000001168 0.000002774 0.000005885 -0.000006656 0.000005355 0.000009719 0.000050182 0.000009790 0.000034007 -0.000010026 0.000035980 0.000004087 -0.000001557 -0.000011673 0.000001509 0.000002249 -0.000011539 0.000001809 0.000000388 -0.000006206 0.000002842 -0.000001439 -0.000001952 -0.000000742 0.000003274 -0.000002141 0.000014075 0.000002434 0.000016635 -0.000009176 0.000009430 0.000013099 0.000021443 0.000012289 0.000026166 152.1058 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000040847 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15483.inp" -scrdir="/scratch/" chk=000040847-Freq.chk nprocshared=8 mem=31GB #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 000040847 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000239 0.000078 0.106948 0.032635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.053458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.4451394996 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926671 0.000000 2.430726 3.635450 0.000000 3.019455 5.048160 1.508654 0.000000 3.718423 2.488343 1.521007 2.665862 0.000000 4.198672 5.654433 2.566278 1.553555 3.262658 0.000000 1.405467 3.604743 1.366884 2.568113 2.370872 3.687241 0.000000 2.575843 2.484182 2.420623 3.880634 2.509265 4.849312 1.519227 0.000000 3.749690 1.251974 2.417755 3.876731 1.537788 4.606596 2.386808 1.543963 0.000000 5.236193 7.148586 3.932884 2.575682 4.703544 1.545355 4.996752 6.282568 6.097814 0.000000 6.521139 8.020992 5.140982 3.959021 5.688541 2.575173 6.213440 7.389131 7.077095 1.543732 0.000000 1.468897 5.448179 3.687738 4.398701 4.779974 5.397296 2.445080 2.980431 4.429059 6.445807 7.610869 0.000000 3.720987 5.357061 2.153996 1.111958 2.969784 2.172829 3.254766 4.447896 4.270703 2.778703 4.221354 5.174761 0.000000 2.571098 5.771083 2.141362 1.105592 3.560064 2.185427 2.681721 4.172927 4.539350 2.804429 4.244067 3.904535 1.778354 0.000000 4.410434 2.828641 2.212316 3.013900 1.110421 3.682066 3.148194 3.270356 2.180366 4.935329 5.960301 5.583247 2.895721 3.977232 0.000000 4.452736 2.826594 2.214953 3.041611 1.109432 3.080608 3.149050 3.265247 2.177026 4.537776 5.249649 5.430215 3.445754 4.013146 1.769418 0.000000 4.076670 5.706500 2.809168 2.185305 3.552947 1.108809 3.649717 4.751839 4.666693 2.183228 2.808829 5.046239 3.090055 2.536192 4.236117 3.244664 0.000000 4.879318 5.273344 2.813760 2.194931 2.951719 1.109512 4.081723 4.983360 4.393059 2.176477 2.800022 6.075982 2.535152 3.103791 3.234541 2.499758 1.777781 0.000000 3.007922 2.820457 3.194151 4.598001 3.263086 5.361110 2.223925 1.108264 2.182092 6.822096 7.799401 2.927147 5.317187 4.814942 4.157879 3.756176 5.041406 5.510678 0.000000 2.932641 2.824385 3.186879 4.574770 3.262014 5.726285 2.212181 1.109052 2.183720 7.090617 8.294161 3.190510 4.972861 4.778291 3.760667 4.153783 5.729217 5.880643 1.777552 0.000000 5.651402 7.347657 4.206069 2.797785 4.864684 2.177490 5.362111 6.625042 6.333887 1.109513 2.182152 6.979381 2.539392 3.124934 4.846446 4.805110 3.095189 2.527741 7.304022 7.328541 0.000000 4.982397 7.671561 4.209008 2.793641 5.256868 2.177553 5.048537 6.460757 6.533752 1.109047 2.182533 6.112215 3.094604 2.565737 5.569499 5.236413 2.536409 3.090571 6.965395 7.215692 1.774429 0.000000 7.319842 9.062390 6.072802 4.774079 6.684494 3.538347 7.128658 8.371901 8.099586 2.203552 1.105590 8.418694 4.901041 4.929918 6.879179 6.298605 3.826864 3.813798 8.813762 9.236898 2.527053 2.532793 0.000000 7.010073 7.794214 5.304942 4.285043 5.553902 2.839305 6.490061 7.513925 6.977403 2.198261 1.106509 8.136493 4.450192 4.810878 5.731597 4.969206 3.165883 2.610780 7.938296 8.437442 2.551024 3.108978 1.787038 0.000000 6.485059 8.112313 5.314633 4.287159 5.911363 2.846184 6.239262 7.377363 7.169988 2.198260 1.106395 7.407562 4.793693 4.468792 6.365937 5.400113 2.628396 3.170284 7.635629 8.347010 3.108680 2.546497 1.787048 1.785766 0.000000 2.140537 5.132094 4.107360 5.062495 4.949777 6.153731 2.748090 2.735922 4.278272 7.302648 8.495312 1.106982 5.739209 4.708369 5.693257 5.685174 5.863258 6.710386 2.615138 2.618313 7.764903 7.054302 9.341644 8.938674 8.331687 0.000000 2.055252 6.502644 4.460668 4.902602 5.693082 5.920779 3.327873 4.020922 5.457701 6.766889 7.960454 1.100326 5.618862 4.192765 6.430405 6.363391 5.592368 6.723404 4.020140 4.113713 7.285016 6.264003 8.665388 8.601859 7.755373 1.801065 0.000000 2.136523 5.516742 3.909863 4.625710 4.908289 5.338488 2.787514 3.211808 4.550843 6.432436 7.422880 1.107581 5.553147 4.203451 5.851792 5.354590 4.775667 5.991174 2.834737 3.681510 7.111662 6.131222 8.272859 7.934738 7.071052 1.808288 1.804777 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:11,12,10,6,4,5,8,3,9,7,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1C3CCCC3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s5s8;s6;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1889240 0.4639724 0.3529861 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= 5460 NPrTT= 27328 LenC2= 5051 LenP2D= 17040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.07D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.077764218652 -540.176811474949 -0.099047256297 -540.270964861865 -0.094153386916 -539.680230210316 0.590734651548 -540.311584321144 -0.631354110828 -540.364984061819 -0.053399740675 -540.366543176405 -0.001559114585 -540.366704256118 -0.000161079713 -540.366720678228 -0.000016422110 -540.366722244372 -0.000001566145 -540.366718050027 0.000004194345 -540.366718260096 -0.000000210069 -540.366718210730 0.000000049366 -540.366718278664 -0.000000067934 -540.366718281950 -0.000000003286 -540.366718282113 -0.000000000163 -540.366718282146 -0.000000000032 -540.366718282152 -0.000000000006 -540.366718282 18 5.376421291675e+02 -2.638191893867e+03 8.707379069180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.55D+02 7.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 6.37D+01 2.40D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.65D-01 4.28D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 4.84D-05 5.67D-04. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.34D-09 4.65D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.22D-13 4.95D-08. 2 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 1.48D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.217 -7.557 120.950 -6.283 2.126 82.390 203.935 -18.598 210.150 -17.798 4.076 137.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.600S Tue May 9 18:08:40 2017 -18.78892 -18.76250 -9.99795 -9.95393 -9.95291 -9.91824 -9.90903 -9.90209 -9.89277 -9.88926 -9.88903 -9.87993 -0.96303 -0.95853 -0.77567 -0.71788 -0.67644 -0.66410 -0.64172 -0.59942 -0.55699 -0.51508 -0.49845 -0.47989 -0.44290 -0.43358 -0.41761 -0.40635 -0.40304 -0.38467 -0.37923 -0.36896 -0.36645 -0.35966 -0.35330 -0.34060 -0.32559 -0.31313 -0.29863 -0.29548 -0.28915 -0.28174 -0.27550 -0.26363 -0.20379 -0.18077 -0.07035 -0.00664 0.03601 0.07469 0.08691 0.09450 0.10106 0.11245 0.12468 0.13422 0.13545 0.14234 0.15148 0.15440 0.16023 0.16294 0.16558 0.17920 0.18245 0.19049 0.19299 0.19688 0.20118 0.21259 0.22064 0.22398 0.23281 0.24239 0.24471 0.25329 0.27077 0.27861 0.28179 0.28535 0.29990 0.31533 0.31713 0.32905 0.34222 0.34492 0.36702 0.37002 0.38754 0.39397 0.40603 0.42023 0.44630 0.45374 0.46032 0.47191 0.48999 0.49287 0.50478 0.52038 0.54188 0.55302 0.58144 0.61411 0.64475 0.67899 0.69154 0.76347 0.77181 0.80843 0.83727 0.84114 0.86233 0.86845 0.89662 0.91455 0.93183 0.94852 0.97649 1.00526 1.01664 1.03501 1.05375 1.06418 1.07606 1.08750 1.09523 1.11804 1.11875 1.17105 1.18243 1.19438 1.19988 1.25370 1.30558 1.34020 1.37702 1.44963 1.66930 1.73963 22.37784 22.45904 22.51305 22.53851 22.61175 22.62574 22.65027 22.66881 22.68254 22.76425 41.52851 41.55342 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.259936 -0.178635 0.341443 -0.539232 -0.622556 -0.361686 0.080228 -0.585639 0.124449 -0.346086 -0.696323 -0.514744 0.199750 0.242927 0.246700 0.251330 0.207376 0.192372 0.250760 0.255263 0.193982 0.199500 0.216500 0.209617 0.210789 0.223418 0.240651 0.217783 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 C C C C C C C C C C -0.259936 -0.178635 0.341443 -0.096555 -0.124526 0.038062 0.080228 -0.079616 0.124449 0.047397 -0.059418 0.167108 0.00000 2.88328933e-01 1.07995013e+00 2.26306816e-01 1.38217263e+02 -7.55715223e+00 1.20950451e+02 -6.28260271e+00 2.12553000e+00 8.23898123e+01 -7.0829 -3.7333 -0.0007 0.0004 0.0006 6.6816 28.8830 54.8133 62.7137 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 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 28.8289 54.8091 62.6952 70.1329 98.7249 110.8566 151.3113 179.5903 194.4326 216.3778 234.8483 258.8939 320.9120 396.4050 411.1164 470.6336 508.2864 523.8219 570.5849 607.7547 729.2137 757.8915 780.8134 794.9355 839.2975 893.9210 911.0241 940.4980 968.6325 1003.3882 1038.2182 1069.3659 1085.9844 1094.8381 1108.0595 1109.2950 1139.8860 1153.6009 1169.7489 1192.5366 1201.6949 1224.3891 1253.9706 1271.1547 1284.4200 1288.5921 1321.1244 1332.3764 1348.9481 1388.9751 1424.6160 1428.3671 1441.5574 1459.1267 1465.1787 1467.0686 1470.8690 1476.0366 1476.3002 1486.6599 1662.9637 1693.8996 2945.2902 2958.5141 2959.4989 2960.9730 2969.4154 2971.9315 2975.0021 3000.0664 3001.6391 3020.0573 3025.3642 3047.2878 3048.8357 3068.6449 3070.9551 3119.2371 2.6283 2.3859 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