Gaussian 09 GINC-KIMIK2133 CBGUSER 000089560 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22480.inp" -scrdir="/scratch/" chk=000089560.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089560 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 7 26 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 23 24 10 25 27 28 1.4264 0.9724 1.532 1.5303 1.0973 1.0971 1.534 1.0959 1.0972 1.5293 1.0966 1.0966 1.5344 1.0974 1.0981 1.5205 1.0962 1.0963 1.5021 1.0965 1.0945 1.0947 1.0947 1.3377 1.0873 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 22 22 23 7 7 10 9 9 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 26 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 22 23 24 23 24 24 10 25 25 27 28 28 107.5329 113.4953 108.9673 108.9448 109.0705 109.3964 106.7458 113.4051 107.6617 109.1195 110.5469 109.0033 106.8909 111.1965 109.5823 109.4113 109.7124 109.6746 107.1755 111.9672 109.8284 109.9868 109.2784 109.9832 105.5972 111.5024 109.8568 109.8862 109.2064 109.061 107.2255 109.0266 108.5624 107.4841 110.8829 109.878 110.9158 110.2642 111.0011 110.9909 108.0749 108.0909 108.313 123.8432 117.6448 118.5075 120.4207 121.555 118.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 26 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 5 5 21 21 7 7 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 9 21 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 25 27 28 27 28 59.1832 -179.9161 -59.8761 -177.1364 60.2358 -55.4289 -55.392 -178.0198 66.3155 60.7175 -61.9103 -177.575 -179.5315 59.006 -58.231 58.7817 -62.6808 -179.9178 -57.6365 -179.099 63.664 -178.7691 59.6375 -56.1657 -57.7519 -179.3453 64.8515 59.4585 -62.1349 -177.9381 178.6789 -60.109 57.6303 -59.9346 61.2775 179.0168 57.5326 178.7447 -63.516 178.9703 59.4998 -63.4733 -59.1207 -178.5912 58.4357 56.3649 -63.1056 173.9212 179.9343 -60.3305 60.1854 58.3442 178.0795 -61.4046 -58.5371 61.1982 -178.2859 118.1761 -61.0293 -122.0755 58.7191 0.296 -178.9095 -179.6246 0.4586 -0.4255 179.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 4292 LenP2D= 14565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00317 0.00333 0.00363 0.00368 0.00379 0.00495 0.01149 0.01692 0.02898 0.03021 0.03393 0.03463 0.03465 0.03467 0.03544 0.04586 0.04794 0.04805 0.04814 0.04853 0.05054 0.05542 0.05624 0.05753 0.08126 0.08383 0.08429 0.08452 0.08460 0.08502 0.12211 0.12274 0.12276 0.12291 0.12352 0.14439 0.15952 0.16000 0.16001 0.16005 0.16035 0.16498 0.17772 0.19372 0.21378 0.21902 0.21919 0.21959 0.22064 0.23173 0.27961 0.29173 0.29346 0.29465 0.29650 0.30504 0.32192 0.33687 0.33916 0.33975 0.33993 0.34000 0.34036 0.34062 0.34083 0.34101 0.34130 0.34246 0.34276 0.34280 0.34364 0.35114 0.35436 0.35476 0.37664 0.52955 0.58580 RFO step: Lambda=-6.38135408D-07. 1 2 3 0.00168582 0.00000253 0.00000000 0.00000189 0.00000065 0.00000065 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.80518 1.87448 2.92014 2.92001 2.09871 2.09783 2.91871 2.09365 2.09885 2.92105 2.09811 2.09782 2.93113 2.10240 2.09417 2.91768 2.09647 2.09615 2.85606 2.10207 2.08930 2.09089 2.09092 2.55999 2.07829 2.07044 2.07346 1.89049 1.97497 1.91099 1.90690 1.90615 1.90721 1.85368 1.97208 1.91139 1.90552 1.90702 1.90943 1.85471 1.97727 1.90875 1.90795 1.90588 1.90623 1.85370 1.98355 1.89890 1.92340 1.89263 1.89908 1.86218 1.97231 1.90533 1.90499 1.91151 1.91190 1.85404 1.92752 1.83706 1.91763 1.96427 1.89939 1.91730 1.94672 1.93728 1.93705 1.88109 1.88117 1.87772 2.18185 1.99408 2.10718 2.12209 2.12357 2.03752 0.86141 2.98580 -1.23403 -3.13281 1.02024 -1.00383 -1.00211 -3.13224 1.12687 1.02128 -1.10885 -3.13292 -3.13185 1.02105 -1.00169 1.01793 -1.11236 -3.13510 -1.00293 -3.13322 1.12722 3.13869 1.02825 -1.00778 -1.01191 -3.12236 1.12480 1.01190 -1.09854 -3.13456 -3.13957 -1.00791 1.01170 -1.00768 1.12398 -3.13960 1.01250 -3.13902 -1.11942 -3.01683 1.21898 -0.91046 -0.90287 -2.95025 1.20349 1.11628 -0.93110 -3.06054 3.13888 -1.04632 1.04096 1.01068 3.10867 -1.08724 -1.01626 1.08172 -3.11419 2.27262 -0.88184 -1.91023 1.21849 0.20904 -2.94543 3.11312 -0.03336 -0.01482 3.12188 -0.00043 0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00003 0.00003 0.00011 0.00004 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00009 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00001 -0.00007 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00199 -0.00025 0.00010 0.00025 -0.00007 -0.00005 -0.00030 -0.00006 0.00004 0.00015 -0.00006 -0.00006 0.00060 0.00013 0.00004 0.00009 -0.00003 -0.00005 0.00006 0.00014 0.00007 0.00001 0.00000 0.00009 -0.00005 0.00000 -0.00004 0.00083 -0.00015 0.00010 -0.00003 -0.00001 -0.00001 0.00012 -0.00023 -0.00009 0.00023 0.00012 -0.00008 0.00008 -0.00009 -0.00011 0.00007 -0.00001 -0.00008 0.00024 0.00083 -0.00012 0.00029 -0.00052 -0.00072 0.00019 -0.00001 -0.00004 0.00000 -0.00013 -0.00007 0.00027 -0.00012 0.00082 0.00061 -0.00036 -0.00061 -0.00028 -0.00009 -0.00007 -0.00003 0.00004 0.00003 0.00013 0.00004 0.00048 -0.00052 -0.00036 0.00003 0.00033 0.00147 0.00148 0.00191 0.00173 0.00180 0.00163 0.00169 0.00176 0.00159 0.00187 0.00194 0.00177 -0.00034 -0.00019 -0.00045 -0.00036 -0.00021 -0.00047 -0.00049 -0.00034 -0.00060 0.00066 0.00086 0.00053 0.00047 0.00067 0.00034 0.00058 0.00078 0.00045 -0.00134 -0.00154 -0.00123 -0.00155 -0.00175 -0.00145 -0.00131 -0.00151 -0.00121 0.00042 -0.00031 0.00071 0.00044 -0.00028 0.00074 0.00000 -0.00072 0.00030 -0.00002 -0.00007 0.00003 0.00013 0.00008 0.00018 -0.00008 -0.00014 -0.00003 0.00264 0.00225 0.00283 0.00243 0.00161 0.00122 -0.00058 -0.00046 -0.00017 -0.00006 -0.00026 0.00017 -0.00009 -0.00018 0.00012 0.00008 -0.00002 0.00013 0.00003 -0.00006 0.00011 0.00010 0.00025 0.00002 0.00007 0.00001 0.00009 0.00010 -0.00009 0.00025 -0.00003 0.00004 0.00005 0.00002 0.00015 0.00004 0.00008 0.00012 0.00005 0.00003 -0.00010 0.00002 -0.00002 0.00001 -0.00022 0.00012 -0.00030 0.00017 0.00030 -0.00008 -0.00004 0.00004 -0.00007 0.00005 0.00011 -0.00010 0.00006 0.00024 0.00004 -0.00043 0.00027 -0.00021 -0.00006 0.00002 -0.00001 0.00012 0.00011 -0.00019 -0.00003 -0.00041 0.00088 -0.00027 -0.00001 -0.00015 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00008 0.00009 -0.00044 0.00036 0.00010 0.00009 -0.00019 0.00125 0.00067 0.00071 -0.00037 -0.00053 -0.00034 -0.00028 -0.00044 -0.00025 -0.00030 -0.00046 -0.00027 0.00016 0.00009 0.00023 0.00006 0.00000 0.00013 0.00005 -0.00002 0.00012 -0.00020 0.00014 0.00022 -0.00007 0.00027 0.00036 0.00011 0.00044 0.00053 -0.00014 0.00000 -0.00023 -0.00008 0.00005 -0.00017 -0.00011 0.00003 -0.00020 -0.00092 -0.00022 0.00015 -0.00088 -0.00018 0.00019 -0.00121 -0.00051 -0.00014 -0.00027 -0.00024 -0.00030 -0.00035 -0.00032 -0.00038 -0.00025 -0.00022 -0.00028 0.00232 0.00268 0.00188 0.00224 0.00158 0.00194 0.00047 -0.00073 0.00010 -0.00110 -0.00225 -0.00008 0.00002 0.00007 0.00005 0.00003 -0.00032 0.00007 0.00007 0.00009 0.00005 0.00005 0.00085 0.00015 0.00011 0.00011 0.00005 0.00005 -0.00003 0.00039 0.00004 0.00005 0.00005 0.00011 0.00010 0.00004 0.00004 0.00095 -0.00009 0.00014 -0.00013 0.00001 -0.00004 0.00013 -0.00044 0.00003 -0.00007 0.00029 0.00022 0.00000 -0.00013 -0.00008 0.00001 0.00004 0.00003 0.00014 0.00089 0.00013 0.00033 -0.00095 -0.00045 -0.00002 -0.00007 -0.00002 -0.00002 0.00000 0.00003 0.00008 -0.00014 0.00041 0.00149 -0.00062 -0.00062 -0.00043 -0.00012 -0.00004 0.00000 0.00006 0.00004 0.00005 0.00013 0.00003 -0.00016 -0.00026 0.00012 0.00013 0.00272 0.00214 0.00262 0.00136 0.00127 0.00129 0.00141 0.00132 0.00134 0.00157 0.00148 0.00150 -0.00018 -0.00009 -0.00022 -0.00030 -0.00021 -0.00034 -0.00044 -0.00035 -0.00048 0.00045 0.00099 0.00075 0.00040 0.00094 0.00070 0.00069 0.00122 0.00098 -0.00148 -0.00154 -0.00146 -0.00163 -0.00170 -0.00162 -0.00142 -0.00149 -0.00141 -0.00050 -0.00052 0.00086 -0.00043 -0.00046 0.00093 -0.00120 -0.00123 0.00016 -0.00029 -0.00031 -0.00027 -0.00021 -0.00024 -0.00019 -0.00033 -0.00035 -0.00031 0.00497 0.00493 0.00471 0.00467 0.00320 0.00316 -0.00010 -0.00119 -0.00007 -0.00116 2.80293 1.87440 2.92015 2.92008 2.09876 2.09787 2.91838 2.09372 2.09892 2.92114 2.09816 2.09787 2.93198 2.10255 2.09428 2.91778 2.09652 2.09620 2.85603 2.10246 2.08934 2.09094 2.09097 2.56010 2.07839 2.07047 2.07350 1.89144 1.97488 1.91113 1.90676 1.90616 1.90717 1.85381 1.97164 1.91142 1.90545 1.90731 1.90965 1.85471 1.97714 1.90867 1.90795 1.90592 1.90626 1.85383 1.98444 1.89903 1.92372 1.89168 1.89864 1.86217 1.97225 1.90531 1.90497 1.91150 1.91193 1.85413 1.92738 1.83747 1.91913 1.96365 1.89877 1.91687 1.94661 1.93725 1.93705 1.88115 1.88121 1.87777 2.18197 1.99411 2.10703 2.12183 2.12369 2.03765 0.86413 2.98794 -1.23140 -3.13145 1.02151 -1.00254 -1.00070 -3.13092 1.12821 1.02285 -1.10737 -3.13142 -3.13203 1.02096 -1.00191 1.01763 -1.11257 -3.13544 -1.00338 -3.13357 1.12674 3.13914 1.02924 -1.00702 -1.01151 -3.12142 1.12550 1.01259 -1.09732 -3.13358 -3.14105 -1.00945 1.01024 -1.00932 1.12228 -3.14122 1.01108 -3.14051 -1.12082 -3.01732 1.21846 -0.90960 -0.90331 -2.95071 1.20442 1.11507 -0.93233 -3.06038 3.13859 -1.04663 1.04069 1.01047 3.10843 -1.08743 -1.01660 1.08137 -3.11450 2.27759 -0.87691 -1.90552 1.22316 0.21223 -2.94227 3.11302 -0.03456 -0.01489 3.12073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000043 0.009748 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143063e-06 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 7 26 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 23 24 10 25 27 28 1.4844 0.9919 1.5453 1.5452 1.1106 1.1101 1.5445 1.1079 1.1107 1.5458 1.1103 1.1101 1.5511 1.1125 1.1082 1.544 1.1094 1.1092 1.5114 1.1124 1.1056 1.1064 1.1065 1.3547 1.0998 1.0956 1.0972 -DE/DX = -0.0004|-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 = 0.0001|-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 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 7 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 22 22 23 7 7 10 9 9 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 26 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 22 23 24 23 24 24 10 25 25 27 28 28 108.3173 113.1576 109.4919 109.2572 109.2145 109.275 106.2081 112.9921 109.5148 109.1783 109.2644 109.4021 106.2669 113.2891 109.3631 109.3174 109.1988 109.2189 106.2089 113.6488 108.7989 110.2025 108.4399 108.8094 106.6952 113.0053 109.1674 109.1477 109.5212 109.5437 106.2288 110.4389 105.2557 109.8723 112.5445 108.8271 109.8534 111.5391 110.9981 110.9846 107.7785 107.7831 107.5852 125.0107 114.2524 120.7328 121.5868 121.6716 116.7411 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 26 26 26 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 5 5 21 21 7 7 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 9 21 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 25 27 28 27 49.3551 171.0735 -70.7046 -179.497 58.4555 -57.5153 -57.4168 -179.4643 64.5649 58.5152 -63.5323 -179.5031 -179.4417 58.5018 -57.3928 58.3231 -63.7334 -179.628 -57.4639 -179.5203 64.585 179.8337 58.9142 -57.7414 -57.9784 -178.8979 64.4465 57.9778 -62.9417 -179.5973 -179.8842 -57.749 57.966 -57.7361 64.3991 -179.8859 58.012 -179.8528 -64.1379 -172.8515 69.8425 -52.1656 -51.7309 -169.0369 68.955 63.958 -53.348 -175.3561 179.8447 -59.9496 59.6424 57.908 178.1137 -62.2944 -58.2277 61.978 -178.43 130.2116 -50.5258 -109.4483 69.8143 11.977 -168.7605 178.3688 -1.9115 -0.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.973913 0.000000 3.781556 1.531980 0.000000 6.306082 1.530326 2.560895 0.000000 2.411674 2.562649 1.534007 3.933003 0.000000 7.498110 2.524492 3.907835 1.529307 5.086543 0.000000 1.426383 3.921968 2.543374 5.104044 1.534449 6.414547 0.000000 8.805691 3.878410 5.081286 2.520964 6.409726 1.520481 7.624627 0.000000 2.377996 4.402361 2.992656 5.368365 2.500783 6.743369 1.502068 7.820995 0.000000 3.431887 5.125088 3.663098 5.800214 3.576073 7.269471 2.506758 8.155274 1.337729 0.000000 5.081544 1.097276 2.154931 2.154808 2.763904 2.745550 4.200622 4.164852 4.993203 5.796041 0.000000 5.106208 1.097090 2.154504 2.158851 2.804846 2.741368 4.214020 4.150377 4.540514 5.405781 1.761056 0.000000 4.086318 2.136977 1.095890 2.780023 2.175821 4.183308 2.780817 5.191812 2.632800 3.116800 3.044093 2.465370 0.000000 4.080206 2.156848 1.097221 2.765966 2.157131 4.189739 2.771019 5.192539 3.345630 3.721706 2.518099 3.058183 1.761705 0.000000 6.486175 2.160865 2.799929 1.096602 4.213503 2.161630 5.225538 2.763715 5.590280 5.863781 2.500138 3.064954 3.133562 2.555081 0.000000 6.500479 2.158680 2.791282 1.096603 4.236049 2.161149 5.229063 2.744130 5.179453 5.464996 3.060671 2.508901 2.561323 3.079241 1.765019 0.000000 2.652448 2.810554 2.167811 4.220247 1.097368 5.211807 2.161164 6.590119 3.444486 4.477133 2.562541 3.165215 3.079819 2.502864 4.387535 4.763256 0.000000 2.642180 2.786708 2.170396 4.234537 1.098127 5.204338 2.170740 6.594621 2.775440 4.016222 3.058947 2.581330 2.545643 3.068989 4.755604 4.460646 1.748745 0.000000 7.581371 2.767579 4.201776 2.163193 5.203276 1.096233 6.598705 2.147150 7.152444 7.763813 2.533576 3.085903 4.720742 4.393342 2.503136 3.068376 5.095135 5.369762 0.000000 7.574078 2.748293 4.183894 2.163591 5.202317 1.096266 6.586135 2.145311 6.824563 7.461419 3.066263 2.507995 4.354339 4.710848 3.069039 2.517707 5.400349 5.086718 1.765017 0.000000 2.043691 4.243562 2.816518 5.260550 2.168183 6.634172 1.096498 7.750511 2.152782 2.639957 4.421316 4.773719 3.163833 2.596565 5.150307 5.447857 2.483756 3.074868 6.757132 6.974529 0.000000 9.650619 4.677918 6.000606 3.471687 7.239810 2.159271 8.533486 1.094466 8.775112 9.176952 4.831748 4.816852 6.158487 6.166541 3.763946 3.750179 7.347181 7.341589 2.473584 2.472615 8.698664 0.000000 8.976353 4.193299 5.234975 2.783310 6.629448 2.168672 7.742375 1.094659 7.726530 7.958308 4.720995 4.360837 5.112965 5.404835 3.131329 2.554032 6.978153 6.765890 3.065806 2.500845 7.915933 1.771879 0.000000 8.982963 4.206282 5.249112 2.782015 6.630584 2.168558 7.753138 1.094676 8.018812 8.243086 4.392650 4.719556 5.429427 5.128179 2.573806 3.099310 6.744121 6.983079 2.504212 3.064464 7.723725 1.772073 1.774718 0.000000 2.747598 4.586573 3.394392 5.599630 2.840730 6.857510 2.225798 7.970321 1.087349 2.088135 5.250239 4.461660 2.904514 4.013914 6.012944 5.328732 3.843900 2.679791 7.328876 6.764982 3.114516 8.867881 7.811979 8.307589 0.000000 0.972429 5.029776 3.982431 6.408656 2.551944 7.516437 1.953432 8.865776 3.218234 4.231752 4.924960 5.233628 4.514911 4.185864 6.526280 6.758969 2.366543 2.878679 7.458291 7.641567 2.275439 9.666366 9.151808 8.999131 3.640207 0.000000 4.308285 5.774968 4.415298 6.319802 4.448202 7.757389 3.490192 8.544306 2.105926 1.084525 6.560371 5.945632 3.663916 4.561098 6.454654 5.814295 5.423665 4.726138 8.364876 7.877633 3.721163 9.564295 8.214275 8.684031 2.405931 5.176650 0.000000 3.739309 5.366008 3.864360 5.935641 3.887883 7.451471 2.760757 8.265805 2.117432 1.084342 5.938289 5.841391 3.489132 3.606001 5.796640 5.683718 4.625265 4.561828 7.878559 7.792331 2.436069 9.318272 8.127940 8.209901 3.067419 4.383571 1.859318 0.000000 2.9573109 0.3942632 0.3589300 -9.88182 -9.88087 -9.88003 -9.87934 -9.87210 -0.94017 -0.73751 -0.71873 -0.69094 -0.65085 -0.60094 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 0.85949 0.94309 0.90915 1.18495 1.02138 1.25851 0.43098 0.23141 0.45317 1.17427 0.81420 0.72507 0.60306 0.86826 0.89109 0.91381 0.03871 0.14989 0.19774 1.17425 0.81420 0.72386 0.61050 0.86435 0.89560 0.91711 0.04618 0.15202 0.19121 1.17427 0.81422 0.72662 0.59630 0.86829 0.89080 0.91386 0.04195 0.14766 0.19021 1.17428 0.81415 0.72695 0.62154 0.86854 0.88389 0.92264 0.07057 0.17283 0.20411 1.17426 0.81426 0.72643 0.58734 0.86474 0.89296 0.91704 0.05207 0.14295 0.19421 1.17438 0.81405 0.74563 0.57081 0.80993 0.83628 0.93281 0.05277 0.05139 0.17323 1.17422 0.81433 0.72667 0.66917 0.89827 0.90403 0.92048 0.17672 0.19141 0.22745 1.17445 0.81405 0.76580 0.42292 0.74665 0.91638 0.92931 0.21652 -0.02678 0.07699 1.17443 0.81425 0.75811 0.57617 0.74932 0.93835 0.93919 0.27626 0.14672 0.22628 0.51936 0.28969 0.51909 0.28295 0.51793 0.25605 0.51886 0.28935 0.51890 0.28651 0.51872 0.28712 0.51930 0.28600 0.51543 0.26036 0.51952 0.27980 0.51949 0.27914 0.52414 0.27761 0.51630 0.26632 0.51566 0.27197 0.51573 0.27257 0.51877 0.23697 0.50038 0.16634 0.51802 0.26197 0.51836 0.25623 1.7542 0.4094 -1.0146 2.0675 -77.8160 -60.2011 -61.2576 1.0066 3.8345 -3.1179 -11.3911 6.2238 5.1673 1.0066 3.8345 -3.1179 32.0979 9.4351 1.6547 -25.2771 -0.4129 -11.0838 -14.7241 -0.4503 -3.6988 8.1312 -3906.2153 -446.8677 -137.8704 47.4765 47.5991 -17.6697 -21.9976 -6.1470 0.6951 -630.2108 -589.6217 -100.5064 -34.1863 13.9090 4.1115 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 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066562 0.000000 3.882355 1.545269 0.000000 6.417838 1.545204 2.579446 0.000000 2.493497 2.576408 1.544512 3.959364 0.000000 7.647300 2.581802 3.963407 1.545753 5.158210 0.000000 1.484439 3.969769 2.591012 5.170409 1.551087 6.516026 0.000000 8.976582 3.960607 5.155982 2.576555 6.500138 1.543969 7.746963 0.000000 2.380847 4.584356 3.186226 5.602338 2.547088 6.992216 1.511360 8.114242 0.000000 3.537214 5.162690 3.710859 5.872577 3.557392 7.348309 2.543368 8.270333 1.354688 0.000000 5.149641 1.110588 2.183240 2.179589 2.803649 2.812754 4.254858 4.250202 5.161582 5.865075 0.000000 5.215557 1.110126 2.179856 2.180030 2.808399 2.806797 4.258159 4.247833 4.690683 5.393105 1.775966 0.000000 4.216503 2.181543 1.107913 2.814657 2.177641 4.253578 2.819383 5.278603 2.847590 3.103125 3.098158 2.533479 0.000000 4.146446 2.179233 1.110665 2.803091 2.181471 4.249795 2.822635 5.269357 3.574353 3.863841 2.540624 3.094971 1.774941 0.000000 6.581341 2.181282 2.813573 1.110274 4.249571 2.179633 5.292981 2.801745 5.837551 5.978890 2.533328 3.096430 3.147124 2.579513 0.000000 6.627593 2.180575 2.804099 1.110121 4.248219 2.179780 5.288596 2.804168 5.417132 5.505825 3.095736 2.539024 2.583048 3.118426 1.775719 0.000000 2.663322 2.805137 2.175023 4.241228 1.112541 5.275689 2.176074 6.675338 3.481032 4.510973 2.573161 3.142035 3.090637 2.522853 4.427310 4.777816 0.000000 2.764640 2.816177 2.189924 4.262529 1.108186 5.287918 2.177697 6.694704 2.736792 3.892759 3.129766 2.592359 2.548287 3.103292 4.797013 4.462405 1.781629 0.000000 7.701014 2.807187 4.251746 2.178581 5.273251 1.109405 6.692503 2.181595 7.382078 7.857259 2.581101 3.124313 4.787441 4.447046 2.534582 3.093774 5.154221 5.457513 0.000000 7.742706 2.808509 4.246684 2.178199 5.274248 1.109236 6.690668 2.181761 7.055802 7.504326 3.137045 2.576327 4.437905 4.780187 3.093397 2.532640 5.460481 5.168673 1.774547 0.000000 2.136240 4.225262 2.771598 5.237199 2.181019 6.655648 1.112369 7.774516 2.159511 2.676570 4.440702 4.762674 3.068030 2.544638 5.123858 5.396935 2.557511 3.090552 6.794910 7.004152 0.000000 9.843135 4.780086 6.096138 3.539959 7.354667 2.204459 8.676547 1.105612 9.078191 9.299061 4.938837 4.935183 6.267034 6.260456 3.817885 3.821019 7.455743 7.471065 2.528537 2.530815 8.749885 0.000000 9.168805 4.285382 5.314220 2.845038 6.719920 2.198268 7.869165 1.106449 8.031132 8.059286 4.816440 4.474417 5.202975 5.487169 3.165678 2.620017 7.065763 6.860768 3.108201 2.547208 7.927141 1.787078 0.000000 9.130561 4.282368 5.315120 2.842442 6.716483 2.198109 7.867496 1.106466 8.317512 8.386860 4.470597 4.811512 5.502422 5.193928 2.614440 3.165369 6.828134 7.080128 2.548829 3.108215 7.738071 1.787144 1.785566 0.000000 2.602017 4.944666 3.749052 6.051448 2.934046 7.323709 2.204365 8.508629 1.099783 2.137158 5.537883 4.802422 3.376503 4.365368 6.456482 5.830976 3.859697 2.689541 7.733960 7.221988 3.104478 9.411968 8.394661 8.838578 0.000000 0.991932 5.026536 4.016154 6.430630 2.584897 7.563640 2.028058 8.937496 3.246334 4.385494 4.893303 5.232685 4.582829 4.204580 6.548313 6.801429 2.320237 2.941929 7.474297 7.699267 2.461238 9.753604 9.247326 9.057156 3.496878 0.000000 4.400421 5.887655 4.538800 6.490796 4.458885 7.924190 3.539619 8.764970 2.142530 1.095629 6.690681 5.996002 3.755661 4.784603 6.674592 5.967089 5.472549 4.612277 8.536967 7.996686 3.767671 9.784898 8.428722 8.941987 2.490662 5.310772 0.000000 3.926930 5.236730 3.741079 5.786404 3.825875 7.318178 2.814600 8.134601 2.144752 1.097229 5.883202 5.677229 3.229574 3.574160 5.689011 5.463733 4.659191 4.417697 7.794678 7.632041 2.492789 9.202368 7.954628 8.107332 3.121697 4.646749 1.867125 0.000000 2.8962552 0.3787274 0.3456848 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= 134 134 134 134 134 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 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= 4280 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.044939608748 -428.142076775579 -0.097137166832 -428.343944451930 -0.201867676350 -428.347233459641 -0.003289007711 -428.350879914758 -0.003646455116 -428.351167544771 -0.000287630013 -428.351179623882 -0.000012079112 -428.351098027995 0.000081595887 -428.351098122436 -0.000000094441 -428.351098134310 -0.000000011874 -428.351098144634 -0.000000010324 -428.351098144955 -0.000000000322 -428.351098144984 -0.000000000029 -428.351098144986 -0.000000000002 -428.351098145 14 4.266453131763e+02 -2.043417402362e+03 6.648768225859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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. 6.90173144e-01 1.61081107e-01 -3.99174310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030517117 0.007106465 0.016973597 -0.004432609 -0.001032620 -0.004006439 0.005070282 0.005049169 0.001671813 -0.002914203 0.008509151 0.004462506 0.008186300 -0.008050722 -0.001157105 -0.000294629 -0.005498927 -0.002315794 0.015925190 -0.006732298 0.004309422 0.006486648 0.001060172 0.000843850 -0.004149377 0.008073508 -0.001252866 -0.001358110 -0.010087566 -0.002527669 0.002058307 0.007943385 -0.002861318 0.000555354 0.002218682 0.007791033 -0.004314478 -0.006267895 0.002304680 0.000024950 -0.003403371 -0.007876361 0.000368108 -0.002325863 -0.007737229 -0.000443792 -0.007722319 0.002970986 0.001716125 0.007098642 -0.006153131 -0.002907222 -0.000495452 0.006854671 -0.000345812 0.007639199 -0.002708364 -0.001550850 0.002905995 0.007357253 0.005288556 -0.009110700 -0.009766441 0.008155024 0.000829320 0.001148647 -0.000021249 -0.006774644 0.002817760 0.000995352 -0.002376657 -0.006923863 0.000557792 0.005802775 0.007893840 -0.000091567 0.016089085 -0.006142414 -0.001033673 -0.007968373 0.002108439 -0.001013304 -0.002478143 -0.008079504 0.030517117 0.006720055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -428.359450086187 -428.359512326271 -0.000062240084 -428.359507345910 0.000004980361 -428.359514881318 -0.000007535408 -428.359509236792 0.000005644526 -428.359509236605 0.000000000186 -428.359509336536 -0.000000099930 -428.359509389101 -0.000000052565 -428.359509389854 -0.000000000753 -428.359509389888 -0.000000000034 -428.359509389885 0.000000000003 -428.359509390 11 4.259999119790e+02 -2.026448085875e+03 6.567737014853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752794 -9.950444 -9.902742 -9.896978 -9.894138 -9.890708 -9.888701 -9.887967 -9.886186 -9.879103 -0.918786 -0.733483 -0.713414 -0.687086 -0.647752 -0.600021 -0.557926 -0.521262 -0.512281 -0.496525 -0.447232 -0.426750 -0.407009 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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 C 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 1.13239 0.85941 0.94701 0.92882 1.14627 0.98678 1.29229 0.43630 0.22734 0.49415 1.17431 0.81422 0.72391 0.61786 0.85872 0.88565 0.90713 0.04262 0.14840 0.18678 1.17429 0.81423 0.72297 0.61998 0.85475 0.89339 0.90835 0.05249 0.16047 0.18024 1.17432 0.81424 0.72496 0.61212 0.85891 0.88538 0.90558 0.04099 0.15216 0.18592 1.17432 0.81417 0.72610 0.63170 0.85722 0.87897 0.91683 0.06860 0.17065 0.19908 1.17431 0.81428 0.72464 0.60645 0.85366 0.88717 0.90813 0.05298 0.14827 0.18558 1.17447 0.81404 0.74436 0.58987 0.79775 0.80991 0.93106 0.04471 0.05055 0.17514 1.17426 0.81436 0.72495 0.68432 0.88855 0.89760 0.91273 0.17659 0.19612 0.22589 1.17450 0.81409 0.76680 0.42824 0.74925 0.91532 0.90688 0.21132 -0.03278 0.09383 1.17446 0.81429 0.75562 0.59051 0.75777 0.93223 0.91905 0.28941 0.13534 0.22076 0.51349 0.30096 0.51340 0.29433 0.51231 0.26706 0.51315 0.30092 0.51352 0.29868 0.51331 0.29631 0.51251 0.30217 0.51176 0.27082 0.51413 0.29158 0.51413 0.29007 0.51593 0.29655 0.51135 0.27296 0.51089 0.27871 0.51095 0.27941 0.51262 0.24409 0.49082 0.18085 0.51277 0.27023 0.51251 0.27139 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450769 -0.359599 -0.381171 -0.354585 -0.437644 -0.355471 -0.131867 -0.695379 -0.027443 -0.589434 0.185541 0.192270 0.220628 0.185936 0.187794 0.190373 0.185322 0.217424 0.194291 0.195805 0.187519 0.215689 0.210403 0.209646 0.243287 0.328334 0.216994 0.216105 0.00000 8.25034031e-01 1.55685137e-01 -2.65610554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0970 0.3957 -0.6751 2.2383 -79.3605 -59.9194 -61.9020 1.2355 1.4631 -2.3207 -12.2999 7.1412 5.1586 1.2355 1.4631 -2.3207 47.2985 10.0575 3.2345 -24.0893 -4.7140 0.3908 -13.8028 -0.1585 -3.4736 6.6263 -4078.4954 -443.8757 -143.0926 57.7917 7.0263 -19.9220 -16.7481 -3.8885 6.2065 -660.1506 -617.4442 -103.9713 -29.8207 13.0645 3.7853 0 -428.3595094 9.969E-9 9.911E-5 -9.1446431,5.3093218,3.8353213,0.9185539,1.087759,-1.7253798 C01 [X(C9H18O1)] 0.825034 0.1556851 -0.2656106 @ 0.000385550 -0.000282178 0.000052948 -0.000016482 0.000020368 -0.000005089 -0.000044000 0.000039342 0.000024879 -0.000002547 0.000006775 0.000008925 0.000256164 -0.000092004 0.000036695 0.000005861 -0.000012923 0.000001645 -0.000575220 0.000366219 0.000052563 0.000005901 -0.000002575 0.000002685 0.000032784 -0.000015195 -0.000046190 0.000056945 -0.000001768 0.000001867 0.000004877 0.000024867 0.000001710 -0.000004080 -0.000013511 0.000029099 -0.000001785 -0.000036983 -0.000003440 0.000020722 -0.000008523 -0.000022102 -0.000004599 0.000005811 -0.000030544 -0.000005732 -0.000028693 0.000001296 -0.000048495 0.000034966 -0.000022598 -0.000029616 0.000002365 0.000037025 0.000004611 0.000025154 -0.000000339 -0.000006916 0.000001490 0.000031237 0.000077833 -0.000059253 -0.000078149 0.000002269 0.000009945 0.000007858 -0.000008031 -0.000023675 0.000003548 -0.000003653 -0.000000987 -0.000024193 -0.000040311 0.000016366 0.000020680 -0.000029255 0.000036616 -0.000031547 -0.000013531 -0.000011442 -0.000008444 -0.000019263 -0.000000575 -0.000042023 124.09570000000001 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000089560 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15302.inp" -scrdir="/scratch/" chk=000089560-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 000089560 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000543 0.000098 0.020357 0.007167 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.679346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.3149707452 136 312 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066561 0.000000 3.882354 1.545269 0.000000 6.417837 1.545204 2.579447 0.000000 2.493497 2.576408 1.544511 3.959363 0.000000 7.647299 2.581802 3.963407 1.545753 5.158209 0.000000 1.484438 3.969769 2.591012 5.170410 1.551087 6.516027 0.000000 8.976582 3.960607 5.155983 2.576554 6.500138 1.543969 7.746963 0.000000 2.380846 4.584356 3.186226 5.602338 2.547088 6.992216 1.511361 8.114242 0.000000 3.537214 5.162690 3.710859 5.872577 3.557392 7.348309 2.543368 8.270333 1.354688 0.000000 5.149640 1.110588 2.183239 2.179589 2.803648 2.812755 4.254858 4.250202 5.161582 5.865074 0.000000 5.215557 1.110127 2.179856 2.180031 2.808399 2.806798 4.258159 4.247834 4.690682 5.393104 1.775966 0.000000 4.216502 2.181543 1.107913 2.814657 2.177641 4.253578 2.819383 5.278603 2.847590 3.103125 3.098157 2.533479 0.000000 4.146446 2.179233 1.110666 2.803091 2.181471 4.249794 2.822636 5.269357 3.574353 3.863841 2.540623 3.094971 1.774941 0.000000 6.581341 2.181282 2.813573 1.110274 4.249570 2.179633 5.292981 2.801745 5.837551 5.978890 2.533327 3.096430 3.147124 2.579512 0.000000 6.627593 2.180575 2.804099 1.110121 4.248219 2.179780 5.288596 2.804168 5.417133 5.505825 3.095736 2.539024 2.583048 3.118425 1.775719 0.000000 2.663321 2.805138 2.175023 4.241229 1.112541 5.275690 2.176074 6.675338 3.481032 4.510973 2.573161 3.142036 3.090637 2.522853 4.427310 4.777816 0.000000 2.764640 2.816177 2.189923 4.262529 1.108187 5.287918 2.177697 6.694704 2.736792 3.892759 3.129765 2.592358 2.548286 3.103292 4.797013 4.462405 1.781629 0.000000 7.701013 2.807187 4.251746 2.178581 5.273250 1.109405 6.692503 2.181596 7.382078 7.857259 2.581101 3.124314 4.787442 4.447046 2.534582 3.093775 5.154222 5.457513 0.000000 7.742706 2.808509 4.246684 2.178199 5.274248 1.109237 6.690668 2.181761 7.055802 7.504327 3.137046 2.576328 4.437905 4.780188 3.093398 2.532640 5.460482 5.168673 1.774548 0.000000 2.136240 4.225262 2.771598 5.237199 2.181020 6.655648 1.112370 7.774516 2.159512 2.676570 4.440701 4.762674 3.068030 2.544638 5.123857 5.396935 2.557510 3.090552 6.794910 7.004152 0.000000 9.843135 4.780086 6.096139 3.539959 7.354667 2.204459 8.676548 1.105612 9.078192 9.299061 4.938837 4.935183 6.267035 6.260456 3.817886 3.821019 7.455744 7.471065 2.528537 2.530815 8.749885 0.000000 9.168805 4.285382 5.314221 2.845038 6.719920 2.198267 7.869166 1.106449 8.031132 8.059286 4.816440 4.474417 5.202975 5.487169 3.165679 2.620017 7.065764 6.860768 3.108201 2.547207 7.927141 1.787078 0.000000 9.130561 4.282368 5.315120 2.842442 6.716483 2.198108 7.867497 1.106466 8.317513 8.386861 4.470597 4.811513 5.502423 5.193928 2.614440 3.165369 6.828135 7.080128 2.548829 3.108215 7.738071 1.787144 1.785566 0.000000 2.602017 4.944666 3.749051 6.051448 2.934046 7.323709 2.204365 8.508629 1.099783 2.137159 5.537882 4.802422 3.376502 4.365369 6.456482 5.830977 3.859697 2.689541 7.733960 7.221988 3.104479 9.411968 8.394661 8.838578 0.000000 0.991932 5.026537 4.016154 6.430631 2.584897 7.563641 2.028057 8.937497 3.246334 4.385494 4.893303 5.232685 4.582829 4.204581 6.548313 6.801430 2.320237 2.941929 7.474297 7.699268 2.461238 9.753605 9.247326 9.057156 3.496878 0.000000 4.400422 5.887655 4.538800 6.490796 4.458885 7.924190 3.539620 8.764970 2.142530 1.095629 6.690681 5.996003 3.755662 4.784604 6.674593 5.967090 5.472550 4.612278 8.536967 7.996687 3.767671 9.784899 8.428722 8.941988 2.490663 5.310772 0.000000 3.926930 5.236731 3.741079 5.786404 3.825874 7.318178 2.814600 8.134601 2.144752 1.097229 5.883201 5.677229 3.229574 3.574161 5.689011 5.463733 4.659191 4.417697 7.794678 7.632042 2.492789 9.202368 7.954628 8.107333 3.121697 4.646748 1.867126 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:8,10,6,9,4,2,3,5,7,1/CRV:2.3,4.3/rA:28OCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8962553 0.3787274 0.3456848 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= 4280 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-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= 133 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.074627201699 -428.160875081282 -0.086247879583 -428.350464318436 -0.189589237154 -428.355353652602 -0.004889334166 -428.359327797117 -0.003974144515 -428.359499142061 -0.000171344944 -428.359513783274 -0.000014641213 -428.359519528813 -0.000005745539 -428.359519640055 -0.000000111242 -428.359519653895 -0.000000013841 -428.359519669604 -0.000000015709 -428.359519670986 -0.000000001381 -428.359519671076 -0.000000000091 -428.359519671090 -0.000000000013 -428.359519671081 0.000000000009 -428.359519671 15 4.259998741532e+02 -2.026448044610e+03 6.567736800402e+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=44692343. 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= 4.41D-15 1.15D-09 XBig12= 1.28D+02 6.64D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 1.96D+01 1.46D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 6.56D-02 3.08D-02. 83 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 9.76D-06 5.81D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 3.56D-10 1.81D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 7.05D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.705 1.530 107.015 1.829 -2.983 82.874 138.403 1.491 184.338 4.980 -10.232 143.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.800S 2017-06-17T09:12:52.000+02:00 -18.75279 -9.95044 -9.90275 -9.89698 -9.89414 -9.89071 -9.88870 -9.88797 -9.88619 -9.87910 -0.91879 -0.73348 -0.71342 -0.68709 -0.64775 -0.60002 -0.55793 -0.52126 -0.51228 -0.49653 -0.44723 -0.42675 -0.40701 -0.40221 -0.38036 -0.37592 -0.35530 -0.34930 -0.34607 -0.32744 -0.31546 -0.30119 -0.29713 -0.28617 -0.28122 -0.28022 -0.27343 -0.26064 -0.23272 -0.21139 -0.02870 0.05117 0.08505 0.08670 0.10001 0.10850 0.11051 0.12743 0.13180 0.13746 0.14551 0.14970 0.16010 0.16152 0.17029 0.17494 0.17865 0.18142 0.19219 0.19802 0.20488 0.20778 0.22189 0.23437 0.24386 0.24578 0.25554 0.25968 0.27861 0.29564 0.29976 0.30496 0.30819 0.31417 0.32749 0.33638 0.34227 0.36112 0.36769 0.38028 0.40238 0.40541 0.42625 0.43020 0.43992 0.47876 0.48608 0.49428 0.50292 0.51887 0.53239 0.55211 0.58382 0.59296 0.63290 0.71447 0.77107 0.80716 0.83382 0.84322 0.87413 0.89394 0.92986 0.96159 0.97867 0.98799 1.00251 1.01803 1.02737 1.04878 1.05611 1.08353 1.08501 1.10742 1.15305 1.15991 1.16752 1.18497 1.19522 1.24172 1.25551 1.27559 1.35625 1.36769 1.50401 1.72874 22.40663 22.49143 22.55976 22.59852 22.63199 22.65377 22.67327 22.68763 22.69916 41.52206 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450765 -0.359607 -0.381190 -0.354600 -0.437645 -0.355472 -0.131843 -0.695387 -0.027475 -0.589441 0.185545 0.192276 0.220633 0.185944 0.187802 0.190378 0.185321 0.217428 0.194293 0.195807 0.187509 0.215690 0.210406 0.209649 0.243302 0.328332 0.216995 0.216116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.122433 0.018214 0.025388 0.023580 -0.034896 0.034629 0.055666 -0.059643 0.215826 -0.156331 0.00000 -8.22409753e-01 -1.74459247e-01 -2.62007778e-01 1.12705383e+02 1.52967225e+00 1.07014538e+02 1.82919920e+00 -2.98285665e+00 8.28737787e+01 -11.3905 -0.0006 -0.0005 -0.0002 7.8309 15.8763 42.9706 44.3793 64.1968 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 42.4877 44.2812 64.1461 90.1524 102.3829 117.7761 147.5753 187.5557 230.1679 232.0430 278.8297 303.9597 328.3499 349.2794 432.1148 457.2300 536.7151 681.1818 722.5518 737.0363 782.1906 846.1581 889.6431 897.1300 949.7134 955.3725 977.8250 1001.9729 1007.0154 1029.1801 1035.5502 1059.6101 1073.5915 1080.7444 1115.7365 1148.2530 1192.2306 1218.3474 1235.6045 1242.4783 1271.6365 1273.4142 1281.7078 1287.0680 1296.6005 1309.1124 1331.0787 1351.2046 1356.2165 1365.2374 1389.5291 1437.2193 1458.6561 1464.1532 1465.8170 1474.5157 1477.1967 1482.9685 1488.9782 1665.0151 2946.4422 2948.5036 2952.0147 2955.4910 2963.4721 2968.7234 2972.5832 2987.9107 3002.7377 3014.7977 3028.9808 3044.4037 3069.0392 3071.2079 3088.3647 3107.4683 3197.8054 3543.7172 3.4416 1.7089 3.1967 2.8716 2.3046 1.8239 2.0716 3.3072 1.2316 2.4782 1.1405 2.9861 2.1614 2.4213 3.0866 3.1374 3.4496 1.7288 1.0669 1.1265 1.2636 1.5482 1.8574 1.4374 1.4466 2.5780 1.4422 2.3349 1.2710 2.7726 1.7712 1.9038 2.3938 2.1955 2.2508 1.8004 1.6369 1.3123 1.2814 1.3081 1.2496 1.2499 1.1421 1.0856 1.0986 1.2288 1.3994 1.5263 1.6570 1.4371 1.2175 1.2450 1.0974 1.0675 1.0769 1.0726 1.0425 1.0801 1.0916 4.8474 1.0786 1.0680 1.0597 1.0595 1.0624 1.0599 1.0364 1.0961 1.0979 1.0974 1.1033 1.1034 1.1006 1.0993 1.0602 1.0940 1.1143 1.0658 0.0037 0.0020 0.0077 0.0138 0.0142 0.0149 0.0266 0.0685 0.0384 0.0786 0.0522 0.1626 0.1373 0.1740 0.3396 0.3865 0.5855 0.4726 0.3282 0.3606 0.4555 0.6531 0.8661 0.6816 0.7687 1.3863 0.8124 1.3811 0.7594 1.7303 1.1191 1.2594 1.6256 1.5109 1.6509 1.3986 1.3709 1.1477 1.1526 1.1898 1.1906 1.1941 1.1055 1.0596 1.0881 1.2408 1.4608 1.6419 1.7957 1.5781 1.3851 1.5152 1.3757 1.3483 1.3633 1.3739 1.3404 1.3995 1.4260 7.9176 5.5171 5.4705 5.4406 5.4526 5.4971 5.5038 5.3957 5.7657 5.8324 5.8769 5.9641 6.0255 6.1078 6.1092 5.9577 6.2239 6.7134 7.8861 0.7125 0.0523 0.3411 0.0817 0.6470 0.0834 0.2574 1.1900 1.1444 8.0365 130.3132 9.0961 6.0126 12.3307 5.4702 3.1242 5.5019 7.2827 12.8759 0.0340 2.6254 2.7891 3.4101 1.0028 138.8461 32.4736 14.2070 4.1098 23.8887 10.0312 3.1005 1.1769 2.8532 0.3360 24.9610 32.3885 5.0025 21.9449 9.6148 1.5381 0.3722 1.1348 0.5341 1.0831 0.9697 4.3611 4.6986 5.1112 0.6499 10.5363 10.9621 18.9209 0.1526 0.0782 0.2370 1.2352 12.4442 1.5449 21.8906 4.1117 43.4038 22.0355 7.4167 5.1105 11.5888 136.5552 35.7683 3.5519 4.0949 11.0916 6.4319 127.2734 95.0184 54.0366 12.7155 7.0279 26.9297 5.9207 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.06 0.12 0.01 -0.08 -0.11 0.01 -0.12 -0.17 0.03 -0.05 -0.09 0.02 -0.08 -0.09 0.03 0.08 0.08 0.03 -0.01 0.01 0.06 0.14 0.14 -0.11 0.02 0.04 -0.18 0.02 0.04 -0.03 -0.09 -0.06 0.05 -0.03 -0.10 0.01 -0.09 -0.25 0.01 -0.21 -0.18 -0.05 -0.15 -0.10 0.13 -0.02 -0.19 0.10 -0.08 -0.09 -0.05 -0.07 -0.08 -0.08 0.06 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