Gaussian 09 GINC-KIMIK2023 CBGUSER 000126517 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10459.inp" -scrdir="/scratch/" chk=000126517.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 7 10 6 19 8 20 11 21 9 7 8 12 11 13 9 14 10 15 16 17 18 1.4316 1.4168 1.4253 0.9726 1.4164 0.9724 1.416 0.9725 1.2292 1.5365 1.5278 1.0976 1.5257 1.0986 1.5155 1.0959 1.51 1.0939 1.0947 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 11 2 2 2 7 7 8 1 1 1 6 6 11 3 3 3 6 6 9 5 5 8 1 1 1 9 9 15 4 4 4 7 7 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 19 20 21 7 8 12 8 12 12 6 11 13 11 13 13 6 9 14 9 14 14 8 10 10 9 15 16 15 16 16 7 17 18 17 18 18 112.7293 107.4676 107.5201 107.6131 110.1832 107.8568 107.887 110.9934 110.0626 109.7802 109.8161 107.1252 108.6745 112.2015 110.8406 108.0476 109.2873 109.8494 108.0741 109.7012 111.0032 108.9019 122.6797 121.6418 115.5573 109.8544 108.0853 110.8987 109.224 109.9594 108.7738 108.5679 107.8114 108.4273 111.4876 111.6158 108.8115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 19 19 19 20 20 20 21 21 21 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 3 3 6 6 14 14 5 5 5 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 10 10 10 6 6 6 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 6 11 13 9 15 16 7 8 12 6 9 14 7 17 18 1 11 13 1 11 13 1 11 13 3 9 14 3 9 14 3 9 14 4 17 18 4 17 18 4 17 18 5 10 5 10 5 10 1 15 16 1 15 16 64.0571 -173.8489 -57.34 -59.8457 -178.9359 61.9144 179.5651 58.2702 -60.2567 174.7652 -64.8338 53.858 -58.4494 62.4673 -179.8845 -176.4205 64.5592 -56.3316 -57.0151 -176.0354 63.0738 64.7226 -54.2977 -175.1885 -71.0491 168.4592 48.0579 168.1618 47.6701 -72.7312 46.2591 -74.2325 165.3661 58.945 -59.6764 178.4031 179.5346 60.9132 -61.0073 -57.9773 -176.5987 61.4808 17.8231 -166.1223 137.9731 -45.9722 -100.3576 75.697 -132.7065 -14.3173 104.9745 51.1942 169.5833 -71.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3579 LenP2D= 12829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.78D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00420 0.00592 0.00903 0.01242 0.01358 0.01489 0.02442 0.03628 0.03891 0.04366 0.05088 0.05174 0.05399 0.05967 0.06106 0.06482 0.06713 0.07338 0.07807 0.08526 0.10751 0.11496 0.11636 0.11783 0.13636 0.13979 0.16135 0.17021 0.17308 0.17655 0.18541 0.19408 0.21664 0.22234 0.25118 0.26638 0.28036 0.28957 0.30430 0.30786 0.33255 0.33895 0.33932 0.34129 0.34334 0.34403 0.34431 0.35451 0.37473 0.41911 0.44024 0.45160 0.52617 0.52903 0.53164 0.91039 RFO step: Lambda=-5.10122987D-07. 1 2 3 0.00103393 0.00000127 0.00000000 0.00000276 0.00000254 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.81394 2.78444 2.75605 1.87544 2.74021 1.88664 2.76342 1.87514 2.38058 2.90924 2.93377 2.10132 2.89268 2.10093 2.88926 2.10310 2.88742 2.07915 2.10271 2.09962 2.07904 1.97324 1.88275 1.87932 1.87188 1.88314 1.92499 1.94017 1.91457 1.91647 1.88465 1.89257 1.83582 1.90861 1.98646 1.92152 1.91585 1.91416 1.95892 1.90310 1.92646 1.86995 1.88880 2.10209 2.17333 2.00667 1.90567 1.86012 1.93061 1.92694 1.92226 1.91739 1.93629 1.94451 1.85772 1.90661 1.91126 1.90662 1.12140 -3.03061 -0.97412 -1.01461 -3.09608 1.10346 3.03274 0.94178 -1.14815 -2.19768 -0.04967 2.04293 -0.96876 1.15955 -3.04673 -3.14047 1.10634 -1.05303 -1.04293 -3.07930 1.04451 1.02562 -1.01076 3.11305 -1.12358 2.99254 0.93969 3.08773 0.92067 -1.13218 0.99960 -1.16745 3.06287 1.08307 -1.06722 3.12854 -3.13095 1.00194 -1.08549 -0.96851 -3.11880 1.07696 0.09466 -2.99894 2.23573 -0.85786 -2.00625 1.18334 -2.20860 -0.16906 1.95145 0.88277 2.92230 -1.24037 0.00012 0.00018 -0.00011 -0.00011 -0.00003 -0.00002 0.00007 -0.00005 -0.00005 -0.00002 -0.00011 -0.00003 -0.00011 -0.00003 -0.00007 0.00000 -0.00008 -0.00002 -0.00008 -0.00004 0.00000 -0.00006 0.00002 -0.00011 0.00008 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00001 -0.00004 0.00000 0.00008 0.00000 -0.00002 0.00003 -0.00006 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00007 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00033 0.00083 -0.00013 0.00001 0.00025 -0.00010 0.00011 -0.00004 -0.00010 -0.00023 0.00001 -0.00004 -0.00003 -0.00010 -0.00047 0.00005 -0.00007 -0.00007 -0.00022 -0.00007 -0.00005 -0.00031 -0.00002 -0.00004 -0.00037 0.00033 -0.00017 -0.00004 -0.00015 0.00011 -0.00008 -0.00040 0.00005 -0.00005 0.00008 0.00009 0.00021 -0.00036 -0.00003 0.00003 0.00061 0.00001 -0.00026 0.00021 0.00001 -0.00029 -0.00041 -0.00036 -0.00023 0.00021 0.00029 0.00047 -0.00005 -0.00007 -0.00037 0.00013 0.00024 0.00012 0.00097 0.00088 0.00113 -0.00109 -0.00092 -0.00114 0.00064 0.00072 0.00096 -0.00037 0.00013 -0.00019 -0.00037 -0.00028 -0.00041 0.00005 0.00021 -0.00021 -0.00004 0.00011 -0.00030 -0.00017 -0.00001 -0.00043 0.00018 0.00005 0.00003 -0.00003 -0.00016 -0.00018 -0.00002 -0.00015 -0.00018 0.00123 0.00127 0.00089 0.00081 0.00085 0.00048 0.00116 0.00119 0.00082 -0.00135 0.00016 -0.00140 0.00011 -0.00120 0.00031 0.00188 0.00131 0.00223 0.00030 -0.00027 0.00066 0.00016 0.00038 -0.00025 -0.00016 -0.00001 0.00001 0.00024 -0.00003 0.00002 0.00007 -0.00009 -0.00003 -0.00037 -0.00001 0.00004 -0.00004 -0.00006 -0.00002 -0.00014 -0.00003 0.00004 -0.00044 -0.00005 -0.00062 0.00069 0.00015 -0.00012 0.00010 -0.00001 -0.00021 0.00009 -0.00009 -0.00018 -0.00012 0.00035 0.00041 -0.00041 -0.00012 0.00007 -0.00021 -0.00004 0.00005 0.00025 0.00019 -0.00009 -0.00012 -0.00083 -0.00015 -0.00016 0.00025 0.00070 0.00015 -0.00005 -0.00016 0.00059 -0.00008 -0.00021 -0.00008 0.00089 0.00115 0.00051 -0.00165 -0.00142 -0.00142 0.00068 0.00067 0.00058 0.00037 0.00028 0.00049 -0.00093 -0.00118 -0.00101 0.00030 0.00038 0.00035 0.00024 0.00032 0.00029 0.00022 0.00030 0.00026 -0.00026 -0.00024 -0.00055 -0.00037 -0.00035 -0.00066 -0.00016 -0.00014 -0.00045 -0.00085 -0.00057 -0.00030 -0.00089 -0.00061 -0.00033 -0.00041 -0.00013 0.00014 -0.00103 -0.00064 -0.00116 -0.00078 -0.00098 -0.00059 0.00203 0.00150 0.00231 0.00163 0.00111 0.00192 0.00048 0.00121 -0.00038 -0.00015 0.00024 -0.00009 0.00035 -0.00007 -0.00008 -0.00017 -0.00008 -0.00006 -0.00040 -0.00011 -0.00044 0.00000 -0.00013 -0.00008 -0.00036 -0.00010 -0.00001 -0.00075 -0.00007 -0.00065 0.00031 0.00048 -0.00029 0.00006 -0.00015 -0.00010 0.00000 -0.00049 -0.00013 -0.00017 0.00043 0.00050 -0.00020 -0.00049 0.00004 -0.00018 0.00058 0.00007 -0.00002 0.00039 -0.00008 -0.00039 -0.00123 -0.00051 -0.00038 0.00046 0.00099 0.00062 -0.00010 -0.00023 0.00022 0.00006 0.00003 0.00004 0.00186 0.00203 0.00164 -0.00274 -0.00234 -0.00256 0.00132 0.00139 0.00154 0.00000 0.00042 0.00030 -0.00130 -0.00146 -0.00141 0.00035 0.00059 0.00014 0.00020 0.00043 -0.00001 0.00005 0.00028 -0.00016 -0.00008 -0.00019 -0.00052 -0.00039 -0.00050 -0.00084 -0.00019 -0.00030 -0.00063 0.00038 0.00070 0.00060 -0.00008 0.00024 0.00014 0.00075 0.00106 0.00097 -0.00239 -0.00049 -0.00257 -0.00067 -0.00218 -0.00028 0.00390 0.00281 0.00455 0.00193 0.00084 0.00258 2.81443 2.78565 2.75567 1.87530 2.74044 1.88655 2.76377 1.87507 2.38051 2.90908 2.93369 2.10126 2.89227 2.10082 2.88882 2.10310 2.88728 2.07906 2.10236 2.09952 2.07904 1.97249 1.88267 1.87867 1.87220 1.88362 1.92470 1.94023 1.91441 1.91637 1.88465 1.89208 1.83569 1.90844 1.98689 1.92203 1.91566 1.91367 1.95896 1.90292 1.92704 1.87001 1.88878 2.10248 2.17325 2.00628 1.90444 1.85961 1.93022 1.92740 1.92325 1.91800 1.93619 1.94428 1.85794 1.90667 1.91129 1.90666 1.12325 -3.02858 -0.97247 -1.01736 -3.09842 1.10090 3.03406 0.94316 -1.14662 -2.19768 -0.04925 2.04323 -0.97007 1.15809 -3.04814 -3.14011 1.10693 -1.05289 -1.04273 -3.07887 1.04449 1.02567 -1.01047 3.11289 -1.12366 2.99236 0.93917 3.08733 0.92017 -1.13302 0.99942 -1.16775 3.06225 1.08345 -1.06652 3.12914 -3.13103 1.00218 -1.08534 -0.96776 -3.11773 1.07793 0.09227 -2.99943 2.23316 -0.85853 -2.00842 1.18306 -2.20470 -0.16625 1.95600 0.88470 2.92315 -1.23779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000044 0.004655 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.886807e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 7 10 6 19 8 20 11 21 9 7 8 12 11 13 9 14 10 15 16 17 18 1.4891 1.4735 1.4584 0.9924 1.4501 0.9984 1.4623 0.9923 1.2598 1.5395 1.5525 1.112 1.5307 1.1118 1.5289 1.1129 1.528 1.1002 1.1127 1.1111 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 6 8 11 2 2 2 7 7 8 1 1 1 6 6 11 3 3 3 6 6 9 5 5 8 1 1 1 9 9 15 4 4 4 7 7 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 19 20 21 7 8 12 8 12 12 6 11 13 11 13 13 6 9 14 9 14 14 8 10 10 9 15 16 15 16 16 7 17 18 17 18 18 113.0586 107.8734 107.6771 107.2509 107.8961 110.294 111.1636 109.6965 109.8055 107.9825 108.4365 105.1849 109.3551 113.8155 110.0952 109.7703 109.6733 112.238 109.0396 110.3778 107.14 108.2203 120.4408 124.5229 114.9737 109.1868 106.5771 110.6156 110.4056 110.1375 109.8582 110.9415 111.4125 106.4395 109.2409 109.5073 109.2415 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 19 19 19 20 20 20 21 21 21 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 3 3 6 6 14 14 5 5 5 8 8 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 7 7 10 10 10 6 6 6 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 6 11 13 9 15 16 7 8 12 6 9 14 7 17 18 1 11 13 1 11 13 1 11 13 3 9 14 3 9 14 3 9 14 4 17 18 4 17 18 4 17 18 5 10 5 10 5 10 1 15 16 1 15 64.2512 -173.6409 -55.8127 -58.1331 -177.3925 63.2238 173.7633 53.9598 -65.7844 -125.9177 -2.8459 117.0513 -55.5061 66.4372 -174.5647 -179.9355 63.3887 -60.3343 -59.7553 -176.4311 59.8459 58.7637 -57.9122 178.3648 -64.3766 171.4602 53.8401 176.9139 52.7507 -64.8694 57.273 -66.8902 175.4897 62.0556 -61.147 179.2522 -179.3903 57.4071 -62.1938 -55.4914 -178.694 61.7052 5.4236 -171.8264 128.0981 -49.1519 -114.9494 67.8006 -126.5434 -9.6867 111.8099 50.5788 167.4356 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676753 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4.756532 2.720370 4.464735 4.422825 5.632828 5.971039 3.469832 0.000000 2.402834 4.782735 6.301155 0.992283 5.888348 4.041013 2.591235 4.993033 4.823348 3.669688 1.995922 4.276718 2.893363 5.192432 4.027436 3.861435 2.420652 2.877306 5.713635 6.720280 0.000000 1.6963616 0.8120092 0.5771720 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3565 LenP2D= 12752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.752950285582 -609.823229522917 -0.070279237335 -609.921827621416 -0.098598098499 -609.489148059786 0.432679561630 -609.926699907633 -0.437551847847 -609.972699517486 -0.045999609853 -609.973152382241 -0.000452864756 -609.973229824628 -0.000077442387 -609.973235360507 -0.000005535878 -609.973130228261 0.000105132246 -609.973130224898 0.000000003363 -609.973130319025 -0.000000094127 -609.973130345679 -0.000000026655 -609.973130356725 -0.000000011046 -609.973130356920 -0.000000000195 -609.973130356944 -0.000000000024 -609.973130356951 -0.000000000007 -609.973130357 17 6.082143351709e+02 -2.795528825460e+03 8.955782109712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50851137e-01 -5.36386337e-02 5.59963322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021378553 0.012191738 -0.022930236 0.024172479 -0.013102256 0.014618137 -0.002348336 -0.026129022 -0.015154003 0.030843531 0.004879481 0.016474076 -0.037074685 0.010289947 -0.013616462 -0.005541768 0.002350082 0.003669530 0.003674467 -0.028555590 -0.000093815 0.004134097 0.017604215 -0.009256513 0.017763462 0.003876939 0.020471201 -0.012523756 0.012375211 0.000446458 -0.008580723 -0.004916981 -0.005132166 -0.003934165 0.008678884 -0.009940530 -0.000243934 -0.003541366 0.009846198 0.010353916 0.002040684 0.013144281 -0.000391415 0.004274001 -0.001768366 0.000455725 0.000746509 0.013602851 -0.008508611 -0.005542745 -0.011516885 -0.000765054 -0.003114367 0.003530315 -0.010942590 -0.012357266 -0.003366143 -0.017677990 0.001889529 -0.000353934 -0.004243201 0.016062373 -0.002673993 0.037074685 0.012810563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.993115616086 -609.993135861851 -0.000020245765 -609.993134090174 0.000001771677 -609.993136752080 -0.000002661906 -609.993136771348 -0.000000019268 -609.993136794202 -0.000000022854 -609.993136796352 -0.000000002150 -609.993136796418 -0.000000000067 -609.993136796409 0.000000000010 -609.993136796 9 6.073400320758e+02 -2.771773430154e+03 8.842114291985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.806260 -18.804959 -18.785236 -18.781198 -18.760088 -10.027397 -9.986594 -9.984689 -9.982488 -9.975681 -9.950992 -1.005855 -0.974075 -0.961488 -0.943397 -0.927277 -0.740286 -0.727248 -0.648482 -0.603548 -0.565828 -0.535202 -0.502953 -0.478720 -0.466814 -0.459698 -0.449944 -0.426543 -0.413103 -0.403261 -0.398480 -0.370812 -0.356855 -0.353715 -0.322333 -0.317260 -0.304608 -0.280709 -0.268227 -0.258360 -0.237179 -0.232769 -0.222712 -0.112654 -0.003177 0.040698 0.045933 0.066835 0.076871 0.093054 0.098131 0.106288 0.111564 0.129656 0.132799 0.135494 0.152698 0.154489 0.165480 0.187449 0.195945 0.204866 0.226074 0.238803 0.244484 0.271532 0.295707 0.298093 0.311313 0.319335 0.341581 0.359216 0.364817 0.372518 0.388192 0.404999 0.413938 0.435656 0.448104 0.482196 0.492436 0.520826 0.553320 0.605516 0.614694 0.645667 0.651631 0.700828 0.717874 0.757400 0.778661 0.795868 0.801922 0.830265 0.841589 0.857080 0.864924 0.866962 0.909887 0.934784 0.944691 0.952062 0.999792 1.013063 1.028890 1.045587 1.085178 1.093889 1.147082 1.173942 1.193237 1.260406 1.312577 1.393221 1.580832 1.646325 1.680954 1.691263 1.752659 22.331482 22.467931 22.544091 22.580064 22.589466 22.616967 41.460708 41.478150 41.495033 41.505534 41.534019 29.117237 29.118092 29.118111 29.118060 29.118845 15.955279 15.956671 15.956783 15.958548 15.957732 15.958319 2.515401 2.440244 2.520217 2.672373 2.570414 1.798083 1.725353 1.721069 1.781316 1.698760 1.362504 1.524255 1.665508 1.402482 1.512668 1.619620 1.554906 1.568163 2.010559 1.641113 1.516662 1.847461 1.484332 2.203420 2.267560 2.235963 2.140656 2.156247 2.307835 2.266217 2.348114 2.256865 2.142223 2.049285 1.799042 1.750389 1.552774 1.751936 1.483786 1.638942 1.613286 1.616440 1.870679 1.378713 1.922704 1.782099 1.587032 1.836317 1.625981 1.972574 1.697982 1.941299 1.782802 2.113326 1.766395 1.967303 1.645676 1.493625 1.809307 1.857258 1.967434 1.960116 2.142509 1.823063 1.880406 2.398780 1.897903 2.321761 3.084276 2.158652 1.942666 2.058670 2.646033 2.331438 2.389785 2.523277 2.524306 2.634318 2.563777 2.750440 2.710770 2.791711 2.772913 2.990128 2.813901 2.916549 2.853612 2.900821 2.969518 2.634886 2.866438 2.661300 2.763871 2.931308 2.944201 2.687810 2.768049 2.878262 2.861231 2.771821 3.051451 2.976997 3.121992 4.895568 4.820375 4.914452 5.014370 5.146783 57.419113 57.412781 57.394305 57.391921 57.387327 57.381388 105.852011 105.848059 105.848206 105.845024 105.844462 6.073400320758D+02 PT987.200S Sat Jul 1 01:53:16 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 O O O O O C C C C C C H H H H H H H H H H -0.258446 -0.436766 -0.429182 -0.422498 -0.168454 -0.116419 -0.052613 -0.248755 0.152502 -0.418345 -0.387415 0.251867 0.234242 0.259917 0.269105 0.217487 0.198403 0.260070 0.369938 0.369474 0.355890 0.00000 -10.02740 -9.98659 -9.98469 -9.98249 -9.97568 -9.95099 -1.00586 -0.97407 -0.96149 -0.94340 -0.92728 -0.74029 -0.72725 -0.64848 -0.60355 -0.56583 -0.53520 -0.50295 -0.47872 -0.46681 -0.45970 -0.44994 -0.42654 -0.41310 -0.40326 -0.39848 -0.37081 -0.35686 -0.35371 -0.32233 -0.31726 -0.30461 -0.28071 -0.26823 -0.25836 -0.23718 -0.23277 -0.22271 -0.11265 -0.00318 0.04070 0.04593 0.06684 0.07687 0.09305 0.09813 0.10629 0.11156 0.12966 0.13280 0.13549 0.15270 0.15449 0.16548 0.18745 0.19594 0.20487 0.22607 0.23880 0.24448 0.27153 0.29571 0.29809 0.31131 0.31934 0.34158 0.35922 0.36482 0.37252 0.38819 0.40500 0.41394 0.43566 0.44810 0.48220 0.49244 0.52083 0.55332 0.60552 0.61469 0.64567 0.65163 0.70083 0.71787 0.75740 0.77866 0.79587 0.80192 0.83027 0.84159 0.85708 0.86492 0.86696 0.90989 0.93478 0.94469 0.95206 0.99979 1.01306 1.02889 1.04559 1.08518 1.09389 1.14708 1.17394 1.19324 1.26041 1.31258 1.39322 1.58083 1.64633 1.68095 1.69126 1.75266 22.33148 22.46793 22.54409 22.58006 22.58947 22.61697 41.46071 41.47815 41.49503 41.50553 41.53402 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 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 -18.80626 -18.80496 -18.78524 -18.78120 -18.76009 -10.02740 -9.98659 -9.98469 -9.98249 -9.97568 -9.95099 -1.00586 -0.97407 -0.96149 -0.94340 -0.92728 -0.74029 -0.72725 -0.64848 -0.60355 -0.56583 -0.53520 -0.50295 -0.47872 -0.46681 -0.45970 -0.44994 -0.42654 -0.41310 -0.40326 -0.39848 -0.37081 -0.35686 -0.35371 -0.32233 -0.31726 -0.30461 -0.28071 -0.26823 -0.25836 -0.23718 -0.23277 -0.22271 -0.11265 -0.00318 0.04070 0.04593 0.06684 0.07687 0.09305 0.09813 0.10629 0.11156 0.12966 0.13280 0.13549 0.15270 0.15449 0.16548 0.18745 0.19594 0.20487 0.22607 0.23880 0.24448 0.27153 0.29571 0.29809 0.31131 0.31934 0.34158 0.35922 0.36482 0.37252 0.38819 0.40500 0.41394 0.43566 0.44810 0.48220 0.49244 0.52083 0.55332 0.60552 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85933 0.94719 0.92186 1.09327 1.05592 1.24659 0.32358 0.28390 0.41783 1.13234 0.85947 0.94289 0.92609 1.15853 0.97366 1.31019 0.40772 0.24337 0.49789 1.13232 0.85949 0.94197 0.91429 1.03850 1.12803 1.28145 0.28049 0.41733 0.46774 1.13236 0.85948 0.94806 0.90646 1.14759 0.97976 1.30770 0.43113 0.20809 0.51260 1.13258 0.85911 0.98090 0.86640 1.07563 1.31528 0.96469 0.24611 0.42919 0.33312 1.17445 0.81404 0.74583 0.53731 0.86883 0.74922 0.92974 0.06349 0.03149 0.15842 1.17446 0.81396 0.74909 0.54585 0.89860 0.71427 0.93359 0.02639 0.03003 0.15555 1.17437 0.81400 0.74088 0.56184 0.82092 0.83048 0.92776 0.04566 0.09343 0.19873 1.17467 0.81387 0.79995 0.33405 0.84484 0.92684 0.67412 0.04481 0.09052 0.13544 1.17437 0.81408 0.74458 0.65232 0.76004 0.92273 0.92658 0.05585 0.14900 0.19276 1.17438 0.81418 0.74306 0.61913 0.79948 0.87240 0.92645 0.09053 0.14828 0.17038 0.51068 0.26066 0.51072 0.25711 0.50470 0.24508 0.50883 0.22718 0.50720 0.27016 0.51173 0.29360 0.51147 0.23396 0.47830 0.14881 0.46813 0.15874 0.48377 0.16485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.281920 -0.452146 -0.461627 -0.433225 -0.203011 -0.072824 -0.041806 -0.208068 0.160887 -0.392323 -0.358264 0.228661 0.232174 0.250219 0.263987 0.222644 0.194674 0.254575 0.372888 0.373131 0.351371 0.00000 -6.11315391e-01 3.69105794e-01 1.85771160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5538 0.9382 0.4722 1.8755 -82.9777 -63.5513 -62.3747 2.5367 -3.1043 4.4240 -13.3431 6.0833 7.2599 2.5367 -3.1043 4.4240 -47.3079 16.9241 -5.0567 7.2237 -5.3008 -9.8547 -3.6517 3.9082 -2.9810 -4.5313 -1712.9545 -624.4371 -121.8945 19.9604 8.6267 16.3875 9.3521 18.6720 4.1327 -370.6491 -261.4840 -142.3687 10.9914 3.3749 -2.9692 0 -609.9931368 8.445E-9 8.291E-5 -9.9202977,4.5227759,5.3975218,1.8859789,-2.3079947,3.2891054 C01 [X(C6H10O5)] -0.6113154 0.3691058 0.1857712 @ 0.000084426 0.000044210 -0.000219425 -0.000165490 0.000029677 -0.000042565 -0.000010657 -0.000046154 -0.000012795 -0.000052793 0.000145828 -0.000010817 0.000087899 0.000004030 -0.000064987 -0.000060511 -0.000049402 0.000036842 0.000053131 -0.000203107 0.000049952 0.000181235 0.000056086 -0.000130498 -0.000061675 -0.000056359 0.000131736 -0.000260263 0.000047687 0.000221359 -0.000084474 -0.000046145 0.000065176 0.000037248 -0.000018939 0.000023086 0.000038938 0.000037761 -0.000035107 -0.000030247 0.000007857 0.000005153 0.000023120 -0.000013507 -0.000006829 0.000016341 -0.000002555 -0.000092417 0.000026067 0.000013815 0.000036885 -0.000024313 -0.000009291 -0.000020585 0.000105923 0.000055601 0.000009471 0.000038595 0.000030111 0.000043792 0.000057499 -0.000027205 0.000012573 152.06119999999999 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000126517 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11056.inp" -scrdir="/scratch/" chk=000126517-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 000126517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000431 0.000104 0.011288 0.002850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.2288195219 130 304 130 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726605 0.000000 4.211093 2.933382 0.000000 2.839256 4.305283 6.245842 0.000000 3.487949 4.784247 2.730400 6.263818 0.000000 2.457111 1.458437 2.455327 3.853777 3.546848 0.000000 1.489074 2.424256 3.803785 2.466112 4.100411 1.539505 0.000000 2.910577 2.471413 1.450055 4.992266 2.424104 1.552487 2.528117 0.000000 2.446541 3.809826 2.473536 5.123478 1.259751 2.529998 2.901672 1.528931 0.000000 1.473461 4.279565 3.848907 4.157978 2.470499 2.961217 2.471267 2.577774 1.527954 0.000000 2.398874 2.989339 5.022491 1.462339 5.438529 2.572231 1.530738 3.920505 4.316292 3.753426 0.000000 2.693697 2.129442 2.665466 4.167139 3.560355 1.111973 2.183260 2.170858 2.806935 3.330531 2.814625 0.000000 2.133237 2.682753 4.121466 2.691299 4.490359 2.186829 1.111765 2.769489 3.230943 2.695863 2.174962 3.106502 0.000000 3.340218 2.641956 2.096220 5.124052 3.097050 2.160364 2.771181 1.112914 2.154129 2.879250 4.210224 3.072037 2.548666 0.000000 2.075248 5.289910 4.622829 4.705841 2.631326 3.905315 3.390496 3.508982 2.171969 1.100237 4.472651 4.060241 3.700000 3.899565 0.000000 2.136295 4.531271 4.277645 4.290039 3.140830 3.437653 2.769686 2.934059 2.177937 1.112709 4.089369 4.073910 2.524198 2.797591 1.811181 0.000000 2.634519 3.364138 5.131906 2.135241 5.451344 2.799163 2.167620 4.205381 4.486402 4.050505 1.111073 2.582675 3.091231 4.744128 4.608485 4.636187 0.000000 3.369963 2.676653 5.228944 2.063843 6.123625 2.836475 2.162934 4.267216 4.978973 4.601724 1.100181 3.188267 2.512633 4.426331 5.428684 4.821424 1.802929 0.000000 4.442238 0.992441 2.517225 5.271841 4.823119 2.000111 3.284780 2.586679 4.041859 4.813416 3.914649 2.418469 3.560406 2.828691 5.793859 5.114104 4.142831 3.603099 0.000000 4.462699 3.853396 0.998366 6.793907 2.150042 3.138934 4.371103 1.994637 2.378252 3.890907 5.626141 3.142823 4.756533 2.720370 4.464735 4.422825 5.632828 5.971039 3.469832 0.000000 2.402834 4.782735 6.301156 0.992283 5.888348 4.041013 2.591234 4.993034 4.823348 3.669688 1.995922 4.276718 2.893363 5.192432 4.027436 3.861435 2.420652 2.877305 5.713635 6.720280 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,7,8,6,4,5,3,2,1/CRV:3.3,8.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s5s8;s1s9;s4s7;s6;s7;s8;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6963614 0.8120091 0.5771720 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= 3741 NPrTT= 19176 LenC2= 3565 LenP2D= 12752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.784161664190 -609.847492890762 -0.063331226572 -609.938534783103 -0.091041892341 -609.417073399868 0.521461383235 -609.934849199818 -0.517775799950 -609.992715701432 -0.057866501614 -609.993046163927 -0.000330462495 -609.993148401843 -0.000102237915 -609.993157886292 -0.000009484449 -609.993106014731 0.000051871561 -609.993105951984 0.000000062748 -609.993106086208 -0.000000134225 -609.993106092257 -0.000000006048 -609.993106103268 -0.000000011012 -609.993106103714 -0.000000000446 -609.993106103728 -0.000000000014 -609.993106103719 0.000000000009 -609.993106104 17 6.073401649066e+02 -2.771773596111e+03 8.842115055788e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.14D+02 3.97D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 5.37D+01 2.40D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.19D-01 3.60D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 3.75D-05 6.53D-04. 37 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 4.01D-09 5.26D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 4.51D-13 6.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.817 -4.184 85.872 -4.539 -0.103 58.373 155.315 -14.343 142.460 -16.671 7.286 101.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660S Sat Jul 1 01:56:27 2017 -18.80626 -18.80495 -18.78523 -18.78120 -18.76009 -10.02739 -9.98659 -9.98468 -9.98249 -9.97568 -9.95100 -1.00585 -0.97407 -0.96149 -0.94340 -0.92728 -0.74028 -0.72725 -0.64848 -0.60355 -0.56583 -0.53520 -0.50295 -0.47872 -0.46681 -0.45970 -0.44994 -0.42654 -0.41310 -0.40326 -0.39848 -0.37081 -0.35685 -0.35372 -0.32233 -0.31726 -0.30461 -0.28071 -0.26823 -0.25836 -0.23718 -0.23277 -0.22271 -0.11265 -0.00317 0.04070 0.04594 0.06683 0.07687 0.09305 0.09814 0.10629 0.11157 0.12966 0.13280 0.13549 0.15270 0.15449 0.16548 0.18745 0.19594 0.20487 0.22607 0.23880 0.24448 0.27154 0.29572 0.29809 0.31131 0.31932 0.34159 0.35921 0.36482 0.37251 0.38819 0.40501 0.41394 0.43567 0.44811 0.48221 0.49243 0.52082 0.55334 0.60551 0.61469 0.64567 0.65163 0.70083 0.71787 0.75741 0.77866 0.79587 0.80193 0.83028 0.84161 0.85708 0.86493 0.86696 0.90989 0.93479 0.94469 0.95207 0.99980 1.01306 1.02889 1.04560 1.08518 1.09389 1.14709 1.17395 1.19324 1.26041 1.31259 1.39322 1.58083 1.64632 1.68095 1.69126 1.75266 22.33149 22.46793 22.54409 22.58006 22.58947 22.61697 41.46071 41.47815 41.49504 41.50554 41.53402 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 O O O O O C C C C C C H H H H H H H H H H -0.281906 -0.452140 -0.461637 -0.433212 -0.203018 -0.072830 -0.041836 -0.207869 0.160797 -0.392212 -0.358363 0.228622 0.232197 0.250134 0.263969 0.222604 0.194708 0.254604 0.372885 0.373129 0.351375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.281906 -0.079255 -0.088508 -0.081837 -0.203018 0.155792 0.190360 0.042265 0.160797 0.094361 0.090949 0.00000 5.95811486e-01 -3.99884426e-01 1.71626563e-01 9.48170200e+01 -4.18427264e+00 8.58723448e+01 -4.53865676e+00 -1.03392156e-01 5.83731653e+01 -11.0200 0.0005 0.0009 0.0011 5.4478 11.5416 68.0259 81.2329 102.0800 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 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