Gaussian 09 GINC-KIMIK2035 CBGUSER 000104313 EM64L-G09RevD.01 28-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 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23985.inp" -scrdir="/scratch/" chk=000104313.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 000104313 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 7 3 8 4 5 6 11 12 13 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.4411 1.4207 1.4382 1.4209 1.5489 1.5369 1.5246 1.0961 1.0968 1.0958 1.0945 1.0961 1.0939 1.0942 1.0951 1.5138 1.0944 1.0931 1.5138 1.0945 1.0939 1.0937 1.0951 1.0951 1.0937 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 2 4 5 4 5 5 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.7567 115.5859 113.2517 110.2574 105.5376 107.0525 110.8428 109.9171 114.8044 109.5931 110.0762 105.7049 109.8711 106.3795 110.9396 111.9587 111.1515 109.2286 105.8415 107.4757 111.4694 111.5059 109.9077 108.5501 107.4522 107.7998 109.0111 110.4946 110.8203 109.8216 107.5923 109.0506 109.0074 110.442 110.5464 109.6884 108.2059 108.915 110.9938 110.6662 110.5581 108.8288 108.7881 106.8896 110.9795 110.6371 110.5691 108.8394 108.8066 106.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 11 11 11 12 12 12 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 4 5 9 19 20 1 4 5 10 21 22 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 58.5729 -61.3471 179.9997 179.9982 -59.2264 61.767 58.3954 -179.8711 -59.9997 -179.9964 -59.4206 61.187 -175.934 65.3136 -51.3522 60.4685 -58.2839 -174.9497 -59.9946 -178.7469 64.5872 69.3804 -168.3102 -48.0999 -167.6435 -45.3341 74.8762 -49.4994 72.81 -166.9798 65.4651 -56.0286 -175.5103 -173.6246 64.8816 -54.6001 -59.2246 179.2817 59.8 -179.7222 -58.7777 59.4574 59.091 -179.9646 -61.7294 -59.4815 61.463 179.6981 -179.7509 -58.8222 59.4075 59.2117 -179.8596 -61.6299 -59.4818 61.447 179.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 4656 NPrTT= 22842 LenC2= 4520 LenP2D= 15482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00337 0.00390 0.00448 0.00583 0.00687 0.01159 0.01368 0.01442 0.03542 0.04707 0.04987 0.05312 0.05525 0.05536 0.05547 0.05569 0.05677 0.05694 0.05737 0.05747 0.05758 0.05760 0.05864 0.06384 0.08535 0.09454 0.11108 0.11219 0.12312 0.13580 0.13697 0.15322 0.15921 0.15995 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16029 0.16091 0.16382 0.17700 0.19116 0.21762 0.22047 0.22074 0.24452 0.27690 0.28301 0.29313 0.30314 0.30979 0.31525 0.33738 0.34075 0.34135 0.34158 0.34207 0.34233 0.34234 0.34236 0.34252 0.34308 0.34325 0.34329 0.34358 0.34387 0.34392 0.34496 0.34579 0.35152 0.39248 0.40364 0.41543 0.42860 RFO step: Lambda=-3.75626379D-07. 1 2 0.00086235 0.00000059 0.00000043 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.79324 2.79469 2.78511 2.79297 2.91880 2.90267 2.91569 2.08936 2.09165 2.08460 2.08358 2.08362 2.08793 2.08562 2.08882 2.89021 2.09415 2.09651 2.88987 2.09425 2.09678 2.08973 2.08638 2.08649 2.08948 2.08629 2.08634 2.02467 2.02159 1.92158 1.95268 1.80858 1.82246 1.97186 1.98989 1.99271 1.88401 1.87845 1.89936 1.92840 1.87715 1.91643 1.93164 1.92536 1.90152 1.88176 1.90627 1.95250 1.92417 1.92756 1.89117 1.87699 1.88957 1.86582 1.91070 1.91554 1.94608 1.92983 1.89572 1.86568 1.91102 1.91489 1.94593 1.93202 1.89416 1.92802 1.92906 1.93240 1.89246 1.89458 1.88611 1.92769 1.92980 1.93108 1.89268 1.89460 1.88684 1.07009 -0.94819 -3.09961 -2.83935 -0.72895 1.35022 1.09294 -3.09143 -0.91970 -2.90152 -0.79119 1.28588 -3.02356 1.14530 -0.87613 1.18177 -0.93256 -2.95399 -0.97838 -3.09271 1.16905 1.23696 -2.94631 -0.83460 -2.96697 -0.86705 1.24466 -0.88980 1.21012 -2.96135 1.13778 -0.96791 -3.05536 -3.03960 1.13789 -0.94955 -0.98231 -3.08800 1.10774 -3.10474 -1.01026 1.07913 1.09069 -3.09801 -1.00862 -1.02033 1.07415 -3.11964 -3.11419 -1.01918 1.07075 1.08102 -3.10715 -1.01723 -1.02943 1.06559 -3.12767 -0.00009 -0.00011 0.00002 -0.00005 0.00006 0.00006 -0.00002 0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00005 0.00009 0.00010 0.00002 0.00009 0.00009 0.00004 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00012 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00005 0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00005 0.00002 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00005 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00026 -0.00031 -0.00026 -0.00028 0.00007 0.00020 0.00006 0.00010 0.00014 0.00002 0.00009 0.00006 0.00009 0.00008 0.00009 0.00023 0.00025 0.00021 0.00020 0.00020 0.00022 0.00013 0.00006 0.00007 0.00012 0.00009 0.00008 0.00048 0.00036 0.00015 -0.00009 0.00007 -0.00009 -0.00004 0.00001 0.00012 -0.00010 -0.00039 0.00012 0.00021 0.00002 -0.00002 -0.00033 -0.00005 0.00020 0.00013 0.00008 0.00002 -0.00014 -0.00001 -0.00005 0.00002 0.00017 -0.00005 0.00022 0.00036 -0.00002 0.00004 -0.00052 0.00004 0.00016 0.00034 0.00005 -0.00006 -0.00051 -0.00015 -0.00008 0.00000 0.00008 0.00006 0.00010 -0.00022 -0.00001 0.00010 0.00004 0.00003 0.00008 -0.00012 -0.00005 -0.00005 -0.00133 -0.00127 -0.00155 0.00050 0.00042 0.00034 -0.00163 -0.00145 -0.00177 -0.00052 -0.00068 -0.00046 -0.00061 -0.00077 -0.00054 -0.00049 -0.00065 -0.00043 0.00057 0.00060 0.00046 0.00078 0.00080 0.00066 0.00063 0.00066 0.00051 -0.00030 -0.00016 -0.00027 -0.00026 -0.00012 -0.00023 -0.00004 0.00011 -0.00001 0.00013 0.00008 0.00016 -0.00009 -0.00014 -0.00006 0.00056 0.00051 0.00059 0.00019 0.00008 0.00023 -0.00007 -0.00017 -0.00002 0.00059 0.00048 0.00064 -0.00019 -0.00021 0.00010 -0.00011 0.00025 0.00014 -0.00014 -0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00002 0.00000 -0.00007 0.00001 0.00007 0.00014 -0.00009 0.00012 0.00012 -0.00001 -0.00004 -0.00006 0.00003 -0.00004 -0.00006 -0.00020 0.00020 -0.00061 -0.00021 -0.00018 0.00019 0.00035 0.00041 0.00004 -0.00031 -0.00010 0.00029 0.00005 0.00002 -0.00002 -0.00018 -0.00027 -0.00007 0.00028 0.00027 -0.00005 -0.00013 0.00008 0.00001 0.00002 0.00008 -0.00004 0.00006 -0.00007 0.00010 0.00010 -0.00016 -0.00002 0.00009 0.00005 0.00004 0.00008 -0.00023 -0.00006 -0.00031 -0.00003 0.00002 0.00009 0.00030 -0.00003 -0.00027 0.00001 0.00001 0.00005 0.00023 -0.00092 -0.00065 -0.00092 0.00144 0.00158 0.00138 -0.00047 -0.00092 -0.00007 0.00051 0.00059 0.00040 0.00084 0.00067 0.00086 0.00156 0.00139 0.00158 0.00074 0.00057 0.00075 -0.00035 -0.00056 -0.00052 -0.00101 -0.00122 -0.00118 -0.00020 -0.00041 -0.00037 -0.00017 -0.00006 -0.00013 -0.00033 -0.00022 -0.00029 -0.00010 0.00001 -0.00006 0.00118 0.00097 0.00112 0.00107 0.00086 0.00101 0.00113 0.00092 0.00107 0.00110 0.00092 0.00105 0.00099 0.00081 0.00093 0.00119 0.00102 0.00114 -0.00046 -0.00052 -0.00017 -0.00039 0.00032 0.00034 -0.00008 0.00009 0.00019 -0.00003 0.00009 0.00001 0.00011 0.00008 0.00003 0.00025 0.00032 0.00035 0.00011 0.00032 0.00034 0.00012 0.00003 0.00002 0.00015 0.00004 0.00001 0.00027 0.00056 -0.00045 -0.00030 -0.00011 0.00010 0.00031 0.00042 0.00016 -0.00041 -0.00049 0.00041 0.00026 0.00005 -0.00003 -0.00051 -0.00032 0.00013 0.00041 0.00035 -0.00003 -0.00027 0.00007 -0.00004 0.00003 0.00025 -0.00009 0.00028 0.00030 0.00008 0.00014 -0.00068 0.00002 0.00025 0.00040 0.00009 0.00001 -0.00074 -0.00021 -0.00039 -0.00003 0.00011 0.00016 0.00039 -0.00025 -0.00029 0.00012 0.00005 0.00008 0.00031 -0.00104 -0.00071 -0.00097 0.00011 0.00031 -0.00018 0.00003 -0.00050 0.00028 -0.00112 -0.00086 -0.00137 0.00032 -0.00001 0.00040 0.00095 0.00063 0.00104 0.00024 -0.00008 0.00032 0.00022 0.00004 -0.00006 -0.00024 -0.00042 -0.00052 0.00043 0.00025 0.00015 -0.00047 -0.00022 -0.00040 -0.00060 -0.00034 -0.00052 -0.00014 0.00011 -0.00007 0.00131 0.00105 0.00127 0.00098 0.00072 0.00094 0.00170 0.00144 0.00166 0.00129 0.00100 0.00128 0.00092 0.00063 0.00091 0.00179 0.00150 0.00178 2.79278 2.79417 2.78494 2.79258 2.91911 2.90301 2.91560 2.08945 2.09184 2.08457 2.08366 2.08363 2.08804 2.08571 2.08884 2.89046 2.09447 2.09686 2.88998 2.09457 2.09712 2.08985 2.08640 2.08651 2.08964 2.08633 2.08635 2.02495 2.02215 1.92113 1.95238 1.80846 1.82256 1.97217 1.99031 1.99288 1.88359 1.87796 1.89977 1.92866 1.87719 1.91639 1.93113 1.92504 1.90165 1.88217 1.90662 1.95247 1.92390 1.92763 1.89113 1.87702 1.88982 1.86573 1.91098 1.91584 1.94616 1.92998 1.89503 1.86570 1.91127 1.91529 1.94602 1.93203 1.89342 1.92781 1.92867 1.93238 1.89257 1.89474 1.88651 1.92744 1.92952 1.93120 1.89272 1.89467 1.88715 1.06905 -0.94889 -3.10059 -2.83924 -0.72864 1.35005 1.09297 -3.09193 -0.91942 -2.90265 -0.79206 1.28451 -3.02324 1.14529 -0.87573 1.18272 -0.93193 -2.95295 -0.97814 -3.09280 1.16937 1.23718 -2.94627 -0.83466 -2.96721 -0.86747 1.24414 -0.88936 1.21038 -2.96120 1.13731 -0.96813 -3.05576 -3.04020 1.13755 -0.95008 -0.98245 -3.08788 1.10767 -3.10343 -1.00921 1.08041 1.09167 -3.09729 -1.00767 -1.01863 1.07559 -3.11798 -3.11291 -1.01818 1.07203 1.08194 -3.10652 -1.01632 -1.02764 1.06709 -3.12589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000034 0.003435 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.772582e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 7 3 8 4 5 6 11 12 13 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.4781 1.4789 1.4738 1.478 1.5446 1.536 1.5429 1.1056 1.1069 1.1031 1.1026 1.1026 1.1049 1.1037 1.1054 1.5294 1.1082 1.1094 1.5293 1.1082 1.1096 1.1058 1.1041 1.1041 1.1057 1.104 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 1 1 1 2 2 4 3 3 3 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 2 4 5 4 5 5 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.0052 115.8286 110.0985 111.8802 103.6237 104.4193 112.9792 114.0125 114.174 107.9456 107.6274 108.8253 110.4891 107.5527 109.8031 110.6749 110.315 108.9489 107.8171 109.2213 111.8701 110.2471 110.4408 108.356 107.5435 108.2645 106.9038 109.475 109.7526 111.502 110.5713 108.6165 106.8956 109.4935 109.7153 111.4938 110.6964 108.5273 110.4673 110.527 110.7185 108.4301 108.5517 108.0664 110.4484 110.5695 110.6425 108.4423 108.5524 108.1082 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 7 7 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 11 11 11 12 12 12 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404486 0.000000 1.441128 1.438163 0.000000 2.453909 2.402888 1.548902 0.000000 2.371797 2.450136 1.536879 2.526452 0.000000 3.833843 2.956897 2.589361 1.524582 3.059139 0.000000 1.420679 2.918414 2.423748 2.949319 3.704143 4.395248 0.000000 2.912936 1.420897 2.419147 3.729712 2.935558 4.287540 3.469204 0.000000 2.389755 4.300546 3.728273 4.310918 4.738917 5.809771 1.513769 4.550672 0.000000 4.295939 2.389914 3.724320 4.773002 4.304626 5.057284 4.552236 1.513814 5.632616 0.000000 2.749980 2.632711 2.176966 1.096103 3.477273 2.104868 2.680180 3.984617 4.075797 4.830447 0.000000 2.650866 3.358970 2.183682 1.096826 2.805170 2.159667 3.196818 4.572845 4.304585 5.748389 1.755712 0.000000 2.707665 3.390545 2.183232 2.695344 1.095794 3.264013 4.042290 3.987570 4.917272 5.383142 3.724908 2.531165 0.000000 3.340279 2.638123 2.194946 2.897742 1.094455 2.862074 4.571453 3.117892 5.726977 4.237864 3.868104 3.339101 1.785649 0.000000 2.540109 2.847485 2.186134 3.481143 1.096114 4.119575 3.912701 2.793458 4.710238 4.215004 4.323414 3.735447 1.748709 1.766298 0.000000 4.184845 3.434079 2.907526 2.177525 2.789684 1.093854 5.019898 4.587850 6.354802 5.452423 3.036491 2.511052 2.832428 2.371191 3.855548 0.000000 4.180988 2.637181 2.836696 2.178233 3.402590 1.094187 4.648000 3.896228 6.139735 4.371586 2.485333 3.079550 3.898174 3.016185 4.348262 1.776316 0.000000 4.610686 3.911568 3.523064 2.158818 4.066923 1.095070 4.975849 5.290426 6.347457 5.975534 2.393566 2.491953 4.103893 3.905385 5.145196 1.764706 1.768895 0.000000 2.074785 2.607452 2.698023 3.350061 4.070693 4.606307 1.094391 2.978231 2.147721 3.782469 2.938310 3.885381 4.644202 4.783257 4.219314 5.318659 4.600597 5.231054 0.000000 2.077755 3.317160 2.721260 2.620577 4.085368 4.053672 1.093075 4.192674 2.118142 5.187182 2.083732 2.741841 4.271424 4.879813 4.535883 4.796564 4.419491 4.413706 1.781411 0.000000 2.600115 2.074393 2.694021 4.090596 3.326641 4.953866 2.973348 1.094472 3.777155 2.146133 4.240983 4.793110 4.255970 3.801235 2.986395 5.305414 4.707415 5.912110 2.461556 3.890203 0.000000 3.301325 2.075213 2.708510 4.097751 2.599877 4.501534 4.183963 1.093874 5.174871 2.126716 4.597393 4.838441 3.665574 2.619320 2.225614 4.539164 4.176277 5.575638 3.889610 4.924295 1.780624 0.000000 3.346482 4.970443 4.566755 4.972295 5.718240 6.441193 2.161917 5.245627 1.093673 6.134469 4.518510 5.001072 5.922976 6.661511 5.741495 7.104128 6.716160 6.869877 2.491166 2.459119 4.457896 5.993987 0.000000 2.647862 4.883801 4.015796 4.440598 4.822049 5.963334 2.158894 5.243051 1.095096 6.462860 4.337280 4.160024 4.753641 5.873064 4.828440 6.404347 6.469155 6.435068 3.062467 2.468028 4.541919 5.725432 1.780010 0.000000 2.651516 4.459456 4.017958 4.920172 4.826918 6.371145 2.157532 4.363967 1.095088 5.434664 4.818998 4.994030 5.101415 5.815268 4.549265 6.823329 6.618665 7.037452 2.502315 3.039862 3.426301 4.893695 1.779551 1.759338 0.000000 4.963714 3.346568 4.562211 5.749427 4.962128 6.077667 5.244335 2.161785 6.130731 1.093682 5.847495 6.673721 6.042713 4.910416 4.652142 6.389805 5.413980 7.028585 4.461268 6.002377 2.489789 2.468714 6.628004 6.985364 5.749536 0.000000 4.880584 2.647858 4.012253 4.858450 4.444068 4.802136 5.246728 2.158552 6.464596 1.095072 4.984322 5.887485 5.520197 4.110099 4.507530 5.128343 3.967083 5.691304 4.548579 5.741933 3.061097 2.477190 6.991158 7.231240 6.360548 1.780115 0.000000 4.456136 2.651370 4.014458 4.864158 4.912332 5.232018 4.367140 2.157669 5.437817 1.095033 4.671356 5.865126 5.939115 4.948657 4.935497 5.819387 4.520210 6.025720 3.431914 4.907362 2.499901 3.046376 5.756750 6.362503 5.340769 1.779718 1.759328 0.000000 1.2243305 1.0441112 0.7096311 -9.88390 -9.87709 -9.87607 -9.87515 -9.87078 -0.97587 -0.91933 -0.72593 -0.68064 -0.67479 -0.64343 -0.58167 -0.55199 -0.54486 -0.49729 -0.46703 -0.43351 -0.41882 -0.41255 -0.39558 -0.37684 -0.35967 -0.34887 -0.34068 -0.33619 -0.33076 -0.32568 -0.32344 -0.30664 -0.30347 -0.29695 -0.28813 -0.28301 -0.23691 -0.21123 -0.20538 0.08374 0.08606 0.09783 0.10040 0.10675 0.11326 0.12609 0.13442 0.14249 0.14568 0.15320 0.16030 0.16653 0.17291 0.17874 0.18277 0.18353 0.18758 0.18867 0.19695 0.20258 0.20518 0.21365 0.21753 0.23123 0.23840 0.25621 0.27448 0.27453 0.28308 0.28667 0.29195 0.29879 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75489 -18.75385 -9.99200 -9.92914 -9.92764 -9.88390 -9.87709 -9.87607 -9.87515 -9.87078 -0.97587 -0.91933 -0.72593 -0.68064 -0.67479 -0.64343 -0.58167 -0.55199 -0.54486 -0.49729 -0.46703 -0.43351 -0.41882 -0.41255 -0.39558 -0.37684 -0.35967 -0.34887 -0.34068 -0.33619 -0.33076 -0.32568 -0.32344 -0.30664 -0.30347 -0.29695 -0.28813 -0.28301 -0.23691 -0.21123 -0.20538 0.08374 0.08606 0.09783 0.10040 0.10675 0.11326 0.12609 0.13442 0.14249 0.14568 0.15320 0.16030 0.16653 0.17291 0.17874 0.18277 0.18353 0.18758 0.18867 0.19695 0.20258 0.20518 0.21365 0.21753 0.23123 0.23840 0.25621 0.27448 0.27453 0.28308 0.28667 0.29195 0.29879 0.32000 0.32871 0.33828 0.36044 0.36602 0.37355 0.39667 0.39882 0.42180 0.43649 0.44199 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85941 0.93586 0.91851 1.01846 1.30656 1.12757 0.20081 0.44490 0.32555 1.13228 0.85943 0.93413 0.92031 1.24575 1.00665 1.20338 0.40674 0.16507 0.40149 1.17459 0.81391 0.76808 0.37982 0.72283 0.82200 0.90161 -0.03424 -0.02485 0.03357 1.17424 0.81418 0.72624 0.61816 0.89223 0.87834 0.91409 0.12485 0.12629 0.17881 1.17418 0.81425 0.72515 0.70501 0.92641 0.93296 0.88055 0.22761 0.25564 0.16769 1.17420 0.81434 0.72427 0.68572 0.88003 0.92205 0.92551 0.14708 0.21967 0.22923 1.17429 0.81422 0.74554 0.57666 0.86751 0.95436 0.80926 0.04478 0.15874 0.08588 1.17430 0.81422 0.74572 0.57881 0.95863 0.76602 0.90472 0.14732 0.02088 0.11978 1.17420 0.81431 0.72738 0.67077 0.87995 0.93001 0.92375 0.13951 0.23142 0.20750 1.17419 0.81431 0.72744 0.67029 0.91400 0.90706 0.91286 0.20190 0.18215 0.19356 0.51904 0.26211 0.51590 0.26506 0.51264 0.25186 0.51229 0.25532 0.51292 0.24931 0.51771 0.26170 0.51215 0.24143 0.51528 0.27400 0.52189 0.27344 0.52489 0.27952 0.52189 0.27117 0.52441 0.27543 0.51315 0.28067 0.51297 0.26121 0.51329 0.26355 0.51305 0.28018 0.51302 0.26190 0.51319 0.26286 0.0824 0.3306 0.1583 0.3757 -63.3711 -60.0329 -64.4010 -0.5626 4.3351 -0.6084 -0.7694 2.5687 -1.7994 -0.5626 4.3351 -0.6084 6.5819 3.4129 -0.9946 -0.3022 3.0156 2.3838 0.1785 -1.0928 -1.8023 0.9822 -1169.3934 -988.2720 -346.0550 -10.8658 5.5130 -19.0377 -5.8416 -1.7056 -0.6274 -365.4032 -254.7012 -218.8053 2.6030 -0.3870 -0.7164 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419539 0.000000 1.478118 1.473816 0.000000 2.504422 2.385692 1.544561 0.000000 2.369344 2.509800 1.536028 2.583786 0.000000 3.890403 2.993922 2.591925 1.542915 3.097206 0.000000 1.478884 2.974683 2.507751 2.983399 3.761891 4.473017 0.000000 2.982001 1.477977 2.500921 3.774178 2.978843 4.342672 3.625416 0.000000 2.416941 4.181604 3.772469 4.459085 4.750140 5.960393 1.529433 4.400504 0.000000 4.219574 2.415945 3.774738 4.771664 4.448872 5.192021 4.446979 1.529254 5.134584 0.000000 2.780495 2.535223 2.158810 1.105641 3.510668 2.168863 2.681793 3.963833 4.204246 4.679405 0.000000 2.655092 3.340168 2.155509 1.106855 2.863215 2.191178 3.147261 4.616584 4.483511 5.733417 1.784857 0.000000 2.694795 3.444976 2.173562 2.768921 1.103124 3.309122 4.068602 4.038844 4.996069 5.513730 3.790991 2.612275 0.000000 3.347219 2.710575 2.184254 2.923975 1.102581 2.863611 4.640080 3.161056 5.729691 4.484760 3.878024 3.378399 1.795127 0.000000 2.505445 2.869204 2.179706 3.524118 1.102605 4.152255 3.945261 2.785065 4.625171 4.305856 4.323362 3.789709 1.782400 1.797745 0.000000 4.229605 3.529760 2.918385 2.207123 2.842609 1.104883 5.088509 4.687507 6.492658 5.704260 3.102157 2.535878 2.867984 2.407800 3.919031 0.000000 4.221658 2.649490 2.818379 2.185698 3.377376 1.103665 4.753787 3.898072 6.232571 4.509024 2.542443 3.104519 3.888138 2.943724 4.305953 1.790777 0.000000 4.689681 3.926921 3.539434 2.189435 4.134573 1.105354 5.049798 5.336545 6.559609 6.059589 2.476021 2.560085 4.194994 3.930662 5.206861 1.782929 1.790126 0.000000 2.123189 2.539192 2.649162 3.082925 4.072888 4.393169 1.108177 3.194952 2.193098 3.688592 2.536021 3.576057 4.602399 4.768519 4.285009 5.157004 4.434662 4.958376 0.000000 2.127654 3.594349 2.916787 2.822945 4.185377 4.327808 1.109426 4.518788 2.182294 5.328889 2.388757 2.721928 4.272691 5.033195 4.581334 4.991918 4.792358 4.688574 1.801065 0.000000 2.562624 2.122674 2.665016 4.095088 3.110313 4.961688 3.187423 1.108228 3.627168 2.192877 4.269759 4.750133 4.044038 3.608637 2.646018 5.278144 4.710072 5.946875 2.960160 4.212810 0.000000 3.564629 2.126498 2.879917 4.176656 2.782014 4.481048 4.493544 1.109567 5.257967 2.183830 4.599017 4.975046 3.871853 2.691116 2.465829 4.581923 4.010560 5.545377 4.203590 5.338119 1.800214 0.000000 3.392608 4.910720 4.640524 5.117154 5.755099 6.610838 2.178267 5.184524 1.105838 5.685466 4.653339 5.143112 5.998957 6.698201 5.693238 7.254901 6.860565 7.089256 2.557880 2.518685 4.473489 6.131735 0.000000 2.649922 4.823899 4.112633 4.770147 4.839153 6.294000 2.177689 5.061171 1.104064 5.988293 4.689735 4.553514 4.862617 5.901591 4.675122 6.689821 6.716601 6.883082 3.107646 2.538496 4.232649 5.777459 1.792711 0.000000 2.685468 4.134953 3.966333 4.950551 4.794657 6.364915 2.180159 3.973564 1.104125 4.624969 4.775224 5.129337 5.203193 5.729673 4.447032 6.847422 6.493680 7.087353 2.530969 3.102531 3.045479 4.805047 1.794132 1.787214 0.000000 4.943445 3.391446 4.639537 5.773723 5.104137 6.197183 5.223365 2.177772 5.673610 1.105708 5.738100 6.691713 6.179616 5.130946 4.751432 6.617081 5.509676 7.105507 4.533555 6.190835 2.553696 2.523461 6.226959 6.495729 4.980570 0.000000 4.853389 2.653891 4.105079 4.857487 4.742189 4.956575 5.112192 2.178033 5.996648 1.104015 4.765090 5.908193 5.813015 4.540533 4.780424 5.480725 4.096389 5.755934 4.297153 5.861548 3.107948 2.537719 6.522310 6.849133 5.601588 1.792704 0.000000 4.200554 2.679441 3.985803 4.826124 4.957657 5.429841 4.049657 2.178977 4.660508 1.104042 4.494016 5.758158 5.947914 5.150326 4.882166 6.103438 4.815333 6.182722 3.134885 4.900979 2.532578 3.102942 5.025524 5.632217 4.207544 1.793966 1.787580 0.000000 1.1890612 1.0432729 0.7094564 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= 135 135 135 135 135 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 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= 4656 NPrTT= 22842 LenC2= 4520 LenP2D= 15461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.99D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.159537660562 -465.257479212026 -0.097941551464 -465.456842062407 -0.199362850381 -465.458867622603 -0.002025560196 -465.461681516135 -0.002813893532 -465.461714586915 -0.000033070780 -465.461718218411 -0.000003631497 -465.461844149933 -0.000125931522 -465.461844555361 -0.000000405427 -465.461844517639 0.000000037721 -465.461844591718 -0.000000074078 -465.461844593351 -0.000000001633 -465.461844593477 -0.000000000127 -465.461844593474 0.000000000003 -465.461844593475 -0.000000000001 -465.461844593 15 4.637132733453e+02 -2.306214743191e+03 7.668651415642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24359303e-02 1.30070618e-01 6.22929305e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001183814 0.003231779 -0.026057239 -0.000864592 -0.012865337 0.025553205 -0.011471085 -0.032296265 -0.010733390 -0.003529453 0.006001788 0.010324196 0.005309129 0.003675755 -0.007923466 -0.004075586 -0.002867929 -0.002423488 0.016976484 0.004898512 0.016975884 -0.005162956 0.021226493 -0.008589363 0.002019428 0.002335738 -0.008642857 -0.002269397 -0.001959369 0.008045983 0.004845576 0.004609150 0.004985056 0.004256973 -0.000542043 -0.006330446 0.001734594 -0.005153277 0.000557694 -0.004477676 -0.001845425 0.003266943 0.002131753 0.004859855 -0.002322768 -0.004512379 -0.002606862 -0.005475498 -0.003022882 0.005028681 0.001424596 -0.000037724 -0.005709857 0.004196945 -0.005585536 0.005378453 0.007113479 -0.001845479 -0.006789336 0.008764217 0.008911046 0.003270374 -0.004456463 -0.001574550 -0.000699482 -0.010873000 0.003498105 0.001664734 0.005800584 0.003228450 -0.005180715 -0.001925800 0.000340731 0.005990847 -0.003222040 -0.000453376 0.006037944 -0.003397359 -0.006206903 -0.001902601 -0.000270369 0.003021117 0.002208395 0.005634763 0.032296265 0.008098581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.472319315759 -465.472351582312 -0.000032266553 -465.472350734040 0.000000848272 -465.472351908753 -0.000001174713 -465.472351926145 -0.000000017392 -465.472351927694 -0.000000001549 -465.472351927999 -0.000000000305 -465.472351928009 -0.000000000010 -465.472351928013 -0.000000000005 -465.472351928 9 4.630755582189e+02 -2.292228201056e+03 7.604105832348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.751678 -18.750099 -9.990191 -9.932752 -9.931401 -9.888890 -9.881886 -9.880905 -9.880104 -9.876810 -0.946658 -0.890213 -0.717481 -0.673951 -0.668084 -0.641047 -0.578268 -0.546695 -0.540740 -0.486932 -0.452745 -0.427456 -0.407100 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85932 0.94187 0.93268 1.00752 1.30013 1.09888 0.22340 0.46539 0.33214 1.13240 0.85934 0.94069 0.93311 1.25235 0.99009 1.16735 0.42158 0.19903 0.40139 1.17469 0.81390 0.77025 0.40128 0.70599 0.80326 0.90244 -0.01526 0.00160 0.04410 1.17427 0.81419 0.72583 0.62877 0.88627 0.87980 0.90398 0.11082 0.11525 0.17349 1.17420 0.81428 0.72520 0.70802 0.92473 0.93181 0.87264 0.22202 0.24002 0.15749 1.17424 0.81436 0.72285 0.69890 0.87076 0.91748 0.91898 0.15229 0.22214 0.22479 1.17441 0.81423 0.74474 0.60189 0.86244 0.93171 0.78864 0.06588 0.14499 0.09748 1.17441 0.81423 0.74512 0.60129 0.95751 0.74778 0.87687 0.16740 0.02496 0.10869 1.17424 0.81433 0.72619 0.68539 0.88698 0.90897 0.91694 0.16420 0.20602 0.20758 1.17423 0.81433 0.72631 0.68383 0.92303 0.89291 0.89749 0.22681 0.17144 0.17856 0.51438 0.26224 0.51188 0.27981 0.50909 0.26004 0.50926 0.26547 0.50966 0.25191 0.51297 0.27076 0.50821 0.24818 0.51084 0.27929 0.51342 0.27300 0.51757 0.28401 0.51367 0.27324 0.51736 0.28412 0.50845 0.28928 0.50893 0.26458 0.50958 0.27071 0.50843 0.28882 0.50906 0.26540 0.50946 0.26926 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 H H H H H H H H H H H H H H H H H H -0.293724 -0.297327 0.397745 -0.412681 -0.770409 -0.716796 -0.226406 -0.218260 -0.690815 -0.688954 0.223376 0.208303 0.230866 0.225276 0.238429 0.216269 0.243607 0.209868 0.213581 0.198417 0.213090 0.198521 0.202269 0.226487 0.219711 0.202748 0.225538 0.221274 0.00000 4.92343271e-03 1.14917263e-01 4.91427497e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0125 0.2921 0.1249 0.3179 -63.3225 -60.0207 -64.0315 -0.3287 4.3861 -0.7762 -0.8642 2.4375 -1.5733 -0.3287 4.3861 -0.7762 7.7078 6.0307 -0.7525 -1.2207 4.1381 2.6975 0.5071 0.0884 -2.1658 0.7988 -1097.6051 -1059.3042 -366.5962 -52.7333 -4.8541 -57.2161 -11.2738 -10.6775 -6.9690 -366.1086 -244.6527 -233.8870 1.0715 -2.4224 -13.5648 0 -465.4723519 2.788E-9 6.14E-5 -0.6425326,1.8122379,-1.1697053,-0.2444111,3.2609869,-0.5770703 C01 [X(C8H18O2)] 0.0049234 0.1149173 0.0491427 @ -0.000017202 0.000011462 0.000110007 0.000085827 0.000105430 -0.000028193 -0.000022925 -0.000029342 -0.000027173 -0.000096588 -0.000065582 0.000120402 0.000049556 0.000006072 -0.000203300 0.000030928 -0.000025984 0.000026082 -0.000049061 -0.000002555 -0.000223456 -0.000071952 -0.000085971 0.000205788 0.000047326 0.000086796 -0.000105079 0.000007377 -0.000013339 0.000100846 0.000028414 0.000050648 -0.000007255 0.000055646 -0.000012356 -0.000047210 -0.000006616 -0.000007948 0.000029760 -0.000022908 -0.000012216 0.000047004 0.000018523 0.000020149 0.000040978 -0.000004290 -0.000008147 -0.000028096 -0.000002193 0.000037479 -0.000005290 0.000009738 -0.000014050 -0.000003525 -0.000047218 0.000008787 0.000083592 0.000001546 -0.000064828 0.000090821 0.000060546 0.000021635 -0.000069588 -0.000016547 0.000019200 -0.000108973 0.000014811 -0.000008983 0.000038633 -0.000016481 -0.000037430 0.000004791 -0.000025480 0.000009206 0.000024341 -0.000013646 0.000030250 -0.000033998 -0.000014549 -0.000027437 -0.000018279 0.000017417 0.000009053 -0.000013628 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104313 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24524.inp" -scrdir="/scratch/" chk=000104313-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 000104313 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000358 0.000083 0.054707 0.014856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.639359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.2696872820 136 312 136 41 41 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419539 0.000000 1.478118 1.473817 0.000000 2.504423 2.385692 1.544562 0.000000 2.369343 2.509800 1.536027 2.583786 0.000000 3.890403 2.993922 2.591925 1.542915 3.097206 0.000000 1.478884 2.974684 2.507752 2.983400 3.761891 4.473017 0.000000 2.982001 1.477977 2.500921 3.774178 2.978843 4.342672 3.625416 0.000000 2.416941 4.181604 3.772469 4.459086 4.750139 5.960394 1.529432 4.400504 0.000000 4.219574 2.415945 3.774738 4.771665 4.448871 5.192020 4.446979 1.529253 5.134584 0.000000 2.780496 2.535223 2.158810 1.105642 3.510667 2.168863 2.681793 3.963833 4.204246 4.679404 0.000000 2.655092 3.340168 2.155510 1.106854 2.863214 2.191178 3.147261 4.616585 4.483511 5.733417 1.784857 0.000000 2.694795 3.444977 2.173562 2.768921 1.103124 3.309122 4.068602 4.038844 4.996070 5.513730 3.790991 2.612275 0.000000 3.347220 2.710576 2.184254 2.923976 1.102581 2.863611 4.640081 3.161057 5.729692 4.484760 3.878024 3.378400 1.795127 0.000000 2.505445 2.869204 2.179705 3.524118 1.102605 4.152255 3.945262 2.785065 4.625171 4.305856 4.323362 3.789710 1.782400 1.797746 0.000000 4.229606 3.529760 2.918385 2.207123 2.842610 1.104883 5.088510 4.687507 6.492659 5.704260 3.102158 2.535878 2.867984 2.407800 3.919032 0.000000 4.221659 2.649491 2.818379 2.185698 3.377375 1.103664 4.753788 3.898072 6.232572 4.509024 2.542443 3.104519 3.888138 2.943724 4.305954 1.790777 0.000000 4.689682 3.926921 3.539434 2.189434 4.134572 1.105353 5.049798 5.336545 6.559610 6.059589 2.476021 2.560085 4.194994 3.930662 5.206861 1.782929 1.790125 0.000000 2.123189 2.539191 2.649162 3.082925 4.072887 4.393169 1.108177 3.194952 2.193098 3.688592 2.536021 3.576057 4.602399 4.768519 4.285008 5.157004 4.434662 4.958376 0.000000 2.127654 3.594349 2.916787 2.822944 4.185376 4.327808 1.109427 4.518789 2.182295 5.328889 2.388757 2.721928 4.272691 5.033195 4.581334 4.991918 4.792358 4.688574 1.801065 0.000000 2.562623 2.122674 2.665015 4.095088 3.110312 4.961688 3.187423 1.108228 3.627168 2.192877 4.269759 4.750133 4.044037 3.608637 2.646018 5.278144 4.710071 5.946875 2.960160 4.212811 0.000000 3.564628 2.126498 2.879916 4.176656 2.782014 4.481048 4.493544 1.109567 5.257967 2.183830 4.599017 4.975046 3.871853 2.691116 2.465829 4.581924 4.010560 5.545376 4.203590 5.338119 1.800214 0.000000 3.392608 4.910721 4.640524 5.117154 5.755099 6.610838 2.178267 5.184524 1.105839 5.685466 4.653339 5.143112 5.998957 6.698202 5.693238 7.254901 6.860565 7.089256 2.557880 2.518685 4.473489 6.131736 0.000000 2.649922 4.823899 4.112633 4.770148 4.839152 6.294000 2.177688 5.061171 1.104064 5.988292 4.689735 4.553514 4.862618 5.901591 4.675121 6.689821 6.716601 6.883082 3.107645 2.538497 4.232649 5.777459 1.792712 0.000000 2.685468 4.134953 3.966333 4.950551 4.794657 6.364915 2.180159 3.973565 1.104124 4.624969 4.775224 5.129337 5.203194 5.729673 4.447032 6.847423 6.493680 7.087353 2.530968 3.102532 3.045480 4.805048 1.794132 1.787213 0.000000 4.943445 3.391446 4.639537 5.773724 5.104136 6.197184 5.223365 2.177772 5.673610 1.105708 5.738100 6.691714 6.179617 5.130947 4.751433 6.617081 5.509676 7.105507 4.533555 6.190835 2.553696 2.523461 6.226959 6.495729 4.980571 0.000000 4.853389 2.653890 4.105078 4.857487 4.742189 4.956575 5.112192 2.178032 5.996648 1.104016 4.765089 5.908193 5.813015 4.540534 4.780424 5.480725 4.096389 5.755933 4.297153 5.861548 3.107948 2.537719 6.522310 6.849133 5.601589 1.792704 0.000000 4.200554 2.679441 3.985803 4.826125 4.957657 5.429841 4.049657 2.178978 4.660508 1.104042 4.494016 5.758158 5.947915 5.150327 4.882166 6.103439 4.815333 6.182722 3.134884 4.900979 2.532579 3.102942 5.025523 5.632217 4.207544 1.793966 1.787581 0.000000 C8H18O2 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,4,7,8,3,1,2/E:(2,3)(6,7)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1;s2;s7;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1890612 1.0432728 0.7094563 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= 4656 NPrTT= 22842 LenC2= 4520 LenP2D= 15461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.99D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.186764599820 -465.274502561725 -0.087737961905 -465.464151776390 -0.189649214665 -465.468413126052 -0.004261349662 -465.472220919895 -0.003807793843 -465.472269968249 -0.000049048354 -465.472274095176 -0.000004126927 -465.472275155236 -0.000001060060 -465.472287710725 -0.000012555488 -465.472287833931 -0.000000123206 -465.472287830379 0.000000003551 -465.472287845159 -0.000000014779 -465.472287845229 -0.000000000070 -465.472287845284 -0.000000000055 -465.472287845291 -0.000000000007 -465.472287845 15 4.630758000263e+02 -2.292228373610e+03 7.604105984565e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692315. 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= 9316 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= 4.48D-15 1.15D-09 XBig12= 7.81D+01 2.34D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 5.93D+00 3.68D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.23D-02 1.06D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 1.68D-06 1.10D-04. 29 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 6.38D-11 6.73D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.97D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 368 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.492 -0.703 99.014 1.859 0.961 85.251 144.864 1.784 145.967 1.101 -0.056 137.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT978.800S 2017-07-28T19:47:01.000+02:00 -18.75168 -18.75010 -9.99018 -9.93275 -9.93140 -9.88888 -9.88189 -9.88090 -9.88010 -9.87680 -0.94666 -0.89021 -0.71747 -0.67395 -0.66808 -0.64105 -0.57827 -0.54670 -0.54074 -0.48693 -0.45274 -0.42745 -0.40710 -0.39767 -0.39446 -0.37269 -0.35654 -0.34673 -0.33666 -0.33525 -0.32813 -0.32284 -0.32020 -0.30726 -0.30633 -0.29223 -0.28974 -0.27946 -0.23750 -0.20771 -0.20198 0.07394 0.07698 0.08523 0.09226 0.10388 0.10914 0.12125 0.13281 0.13546 0.14171 0.14816 0.15286 0.15887 0.16743 0.16963 0.17645 0.17973 0.18362 0.18998 0.19192 0.19864 0.20263 0.20462 0.20882 0.22678 0.23454 0.24009 0.26786 0.27378 0.27847 0.28828 0.29219 0.29600 0.30445 0.32086 0.33961 0.34385 0.34929 0.36530 0.38563 0.39188 0.41247 0.41887 0.43547 0.44665 0.47867 0.48459 0.51387 0.56221 0.56747 0.62775 0.70946 0.78343 0.82355 0.85361 0.86399 0.88212 0.90850 0.91919 0.94027 0.96647 0.97847 1.00913 1.01753 1.05954 1.07016 1.07404 1.07958 1.08544 1.09225 1.11154 1.11675 1.13527 1.14416 1.17069 1.17875 1.20014 1.21566 1.26215 1.27225 1.29869 1.34853 1.40526 1.74524 1.81682 22.44201 22.52038 22.55657 22.60148 22.62920 22.63897 22.64562 22.67617 41.56890 41.58651 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 H H H H H H H H H H H H H H H H H H -0.293682 -0.297389 0.398043 -0.412930 -0.770355 -0.716668 -0.226529 -0.218237 -0.690762 -0.688992 0.223427 0.208323 0.230820 0.225228 0.238396 0.216222 0.243565 0.209855 0.213621 0.198432 0.213093 0.198507 0.202255 0.226472 0.219703 0.202763 0.225535 0.221283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.293682 -0.297389 0.398043 0.018820 -0.075911 -0.047025 0.185524 0.193363 -0.042332 -0.039411 0.00000 -7.24645761e-02 9.02476821e-02 -4.75825988e-02 1.03491533e+02 -7.03361042e-01 9.90140747e+01 1.85870882e+00 9.60637469e-01 8.52506718e+01 -11.1660 -3.5006 -0.0008 -0.0004 0.0005 9.2098 42.4607 68.8688 90.8830 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 42.3469 68.6915 90.8721 108.5904 126.4869 158.0746 180.5678 219.9700 228.3550 236.8562 255.8910 264.5749 318.1986 327.1190 346.0143 377.8762 466.9632 512.6898 589.4183 707.0203 754.3200 806.4694 817.8459 822.2695 853.8825 900.7059 932.8614 1000.8554 1010.4010 1032.8884 1047.7391 1059.5379 1100.3651 1110.9652 1122.2870 1137.5261 1139.8246 1175.9188 1242.1935 1252.0636 1255.5054 1297.2196 1340.8700 1356.3497 1362.0069 1384.7897 1387.6090 1391.2206 1392.3897 1455.5458 1459.1574 1459.6502 1461.5467 1475.6938 1479.8495 1481.0262 1482.6059 1491.9580 1495.0103 1496.5275 2957.0469 2957.5820 2985.5354 2988.6053 2989.1447 2996.0556 3004.3715 3016.7108 3019.6193 3052.5215 3076.8205 3085.5393 3086.3418 3094.8810 3095.7304 3095.8247 3103.2987 3110.7192 2.6967 2.2125 1.8606 2.1700 2.7923 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