Gaussian 09 GINC-KIMIK2073 CBGUSER 000138196 EM64L-G09RevD.01 11-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5474.inp" -scrdir="/scratch/" chk=000138196.chk nprocshared=4 mem=3GB #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 000138196 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 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 8 24 3 4 8 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 9 22 10 23 25 26 1.4237 0.9727 1.5348 1.5346 1.5276 1.1001 1.5269 1.0977 1.0956 1.527 1.0962 1.0977 1.5254 1.096 1.097 1.5255 1.097 1.0958 1.0958 1.097 1.4977 1.0971 1.3379 1.0874 1.0846 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 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 8 3 3 3 4 4 8 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 2 2 9 8 8 10 9 9 25 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 24 4 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 9 22 9 22 22 10 23 23 25 26 26 107.7607 110.8584 110.6797 108.59 110.6768 107.0242 108.8984 111.6595 109.9601 111.1988 109.1261 107.755 106.9948 111.6662 110.5603 109.9166 108.6159 109.1093 106.8369 111.6555 109.6542 109.4344 109.6155 109.4416 106.9223 111.6488 109.433 109.6397 109.449 109.6214 106.9325 111.5798 109.6794 109.416 109.6792 109.4209 106.9525 108.974 108.1751 107.3884 111.1081 109.9784 111.1032 123.8166 117.7478 118.4305 120.4116 121.5601 118.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 24 24 24 4 4 4 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 2 2 22 22 8 8 23 23 1 1 1 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 2 9 22 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 9 22 1 9 22 1 9 22 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 25 26 25 26 177.1788 -61.9109 58.0833 54.6166 -66.6688 175.0114 177.8265 56.5411 -61.7787 -62.6875 176.0272 57.7073 -54.6149 -175.6703 66.6238 -177.8265 61.1182 -56.5878 63.6438 -57.4115 -175.1175 177.4423 58.3452 -65.0902 -59.2428 -178.34 58.2247 58.1421 -60.955 175.6096 -54.7859 -176.4778 66.5364 66.982 -54.7099 -171.6957 -177.1769 61.1312 -55.8547 54.7786 -66.5476 176.4635 176.9579 55.6317 -61.3572 -66.9276 171.7463 54.7574 54.4671 176.2066 -66.7672 176.1813 -62.0791 54.9471 -66.851 54.8885 171.9148 -54.458 -176.1976 66.7734 66.859 -54.8806 -171.9096 -176.1535 62.1069 -54.9221 118.2674 -60.8997 -122.1577 58.6751 0.6314 -178.5358 -179.6033 0.4777 -0.4415 179.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4134 LenP2D= 14662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00473 0.00553 0.00585 0.00643 0.00855 0.01704 0.01909 0.01941 0.02915 0.02923 0.03611 0.03714 0.03930 0.04200 0.04655 0.04808 0.04853 0.04907 0.05150 0.05548 0.05629 0.05821 0.06049 0.06476 0.08089 0.08100 0.08144 0.08176 0.08272 0.08311 0.08402 0.08673 0.12063 0.12128 0.14365 0.15161 0.15849 0.16001 0.16034 0.16874 0.17503 0.18293 0.20496 0.21230 0.22119 0.27745 0.27961 0.28349 0.29447 0.29559 0.30151 0.30669 0.33040 0.33664 0.33840 0.33943 0.33999 0.34014 0.34020 0.34036 0.34140 0.34150 0.34153 0.34261 0.34781 0.35271 0.35452 0.35683 0.42860 0.52516 0.59237 RFO step: Lambda=-6.29986045D-07. 1 2 3 0.00182314 0.00000405 0.00000000 0.00000344 0.00000090 0.00000090 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 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81548 1.87351 2.92901 2.93002 2.92067 2.10125 2.92479 2.10027 2.09135 2.92375 2.08605 2.10045 2.92369 2.09287 2.09786 2.92345 2.09789 2.09287 2.09296 2.09784 2.86036 2.10470 2.56467 2.08017 2.07076 2.07472 1.88431 1.92635 1.94437 1.89350 1.94228 1.88741 1.86746 1.94530 1.90188 1.92708 1.90444 1.92177 1.86122 1.94542 1.91084 1.89722 1.93639 1.90531 1.86657 1.94601 1.91951 1.90443 1.92561 1.90321 1.86301 1.94597 1.90539 1.91843 1.90494 1.92522 1.86181 1.93694 1.92478 1.90469 1.92642 1.90422 1.86516 1.84933 1.90032 1.91222 1.98599 1.90625 1.90820 2.17377 2.00734 2.10161 2.12739 2.11987 2.03588 -3.04479 -0.90214 1.18398 0.97287 -1.12984 3.11463 3.13981 1.03709 -1.00162 -1.09217 3.08830 1.04959 -0.97318 -3.12226 1.12763 -3.14132 0.99279 -1.04050 1.09558 -1.05349 -3.08678 3.13125 1.04391 -1.09354 -0.99402 -3.08135 1.06437 1.06435 -1.02299 3.12274 -0.97312 -3.11496 1.13019 1.12809 -1.01374 -3.05178 -3.11792 1.02342 -1.01461 0.97342 -1.13268 3.11398 3.10785 1.00175 -1.03478 -1.12263 3.05445 1.01793 0.95762 3.09794 -1.14142 3.09595 -1.04691 0.99691 -1.14641 0.99392 3.03774 -0.95784 -3.09722 1.14148 1.14852 -0.99085 -3.03535 -3.09450 1.04930 -0.99519 2.05958 -1.04906 -2.16543 1.00912 -0.02904 -3.13768 -3.11898 0.03339 -0.01202 3.14036 -0.00038 -0.00006 0.00002 -0.00003 0.00006 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00008 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00006 0.00006 0.00006 0.00005 0.00002 0.00001 0.00010 -0.00001 0.00007 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00007 -0.00010 -0.00007 0.00002 0.00005 0.00001 0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00034 0.00001 0.00006 -0.00047 -0.00009 0.00011 -0.00018 -0.00010 0.00011 0.00007 -0.00015 0.00001 -0.00007 -0.00009 -0.00005 -0.00007 -0.00007 -0.00003 -0.00009 0.00019 -0.00021 0.00037 -0.00014 -0.00001 -0.00012 0.00060 0.00019 -0.00013 0.00003 -0.00023 -0.00044 0.00058 0.00032 0.00020 -0.00019 0.00015 -0.00045 -0.00002 0.00049 -0.00009 0.00046 -0.00062 0.00012 -0.00036 0.00036 -0.00022 0.00012 -0.00022 0.00010 -0.00014 0.00026 0.00003 -0.00006 0.00006 -0.00018 -0.00012 0.00017 0.00005 -0.00002 -0.00009 0.00005 -0.00018 0.00002 0.00039 -0.00027 -0.00018 -0.00031 0.00032 0.00028 0.00037 -0.00064 -0.00023 0.00004 0.00019 0.00342 0.00344 0.00392 -0.00100 -0.00152 -0.00150 -0.00125 -0.00176 -0.00174 -0.00060 -0.00111 -0.00109 0.00099 0.00152 0.00174 0.00119 0.00171 0.00193 0.00087 0.00140 0.00162 0.00043 0.00004 -0.00004 0.00041 0.00002 -0.00005 0.00011 -0.00028 -0.00036 0.00070 0.00090 0.00112 0.00125 0.00144 0.00167 0.00105 0.00124 0.00147 -0.00084 -0.00110 -0.00093 -0.00105 -0.00132 -0.00115 -0.00179 -0.00205 -0.00189 -0.00065 -0.00061 -0.00081 -0.00084 -0.00080 -0.00100 -0.00108 -0.00105 -0.00124 0.00079 0.00067 0.00091 0.00103 0.00091 0.00115 0.00081 0.00069 0.00093 -0.00109 -0.00147 -0.00091 -0.00130 -0.00119 -0.00157 -0.00020 -0.00003 0.00022 0.00039 -0.00072 0.00009 0.00008 -0.00019 0.00044 -0.00001 -0.00002 0.00006 0.00015 -0.00008 0.00017 0.00008 -0.00012 0.00017 0.00005 -0.00008 0.00005 0.00013 0.00008 0.00009 -0.00015 0.00021 -0.00021 0.00021 0.00003 0.00006 0.00013 0.00004 0.00056 0.00019 -0.00030 -0.00004 -0.00047 0.00007 0.00010 0.00008 -0.00003 -0.00022 0.00001 -0.00008 -0.00011 -0.00009 0.00013 0.00006 0.00009 0.00010 -0.00016 -0.00018 0.00002 0.00007 0.00016 -0.00004 0.00011 -0.00043 0.00020 -0.00001 0.00019 0.00010 -0.00030 0.00017 -0.00017 0.00010 0.00010 0.00033 0.00027 -0.00002 0.00018 -0.00022 -0.00051 -0.00011 0.00034 -0.00025 -0.00039 0.00011 0.00029 0.00351 0.00407 0.00360 -0.00019 -0.00026 -0.00037 -0.00014 -0.00021 -0.00033 -0.00028 -0.00035 -0.00046 -0.00018 -0.00021 -0.00021 -0.00072 -0.00075 -0.00075 0.00005 0.00002 0.00002 0.00143 0.00077 0.00147 0.00168 0.00101 0.00172 0.00118 0.00052 0.00122 0.00049 0.00051 0.00052 0.00064 0.00066 0.00067 0.00050 0.00052 0.00053 0.00027 -0.00002 -0.00007 0.00017 -0.00013 -0.00018 0.00039 0.00010 0.00004 -0.00033 -0.00068 -0.00063 -0.00045 -0.00081 -0.00075 -0.00021 -0.00057 -0.00051 -0.00004 0.00039 0.00030 0.00021 0.00063 0.00055 0.00055 0.00097 0.00089 -0.00298 -0.00204 -0.00227 -0.00133 -0.00281 -0.00187 0.00100 0.00033 0.00002 -0.00065 -0.00075 -0.00025 0.00009 -0.00013 -0.00003 -0.00011 0.00009 -0.00012 0.00005 0.00003 0.00024 -0.00007 -0.00010 0.00010 -0.00004 -0.00013 -0.00002 0.00006 0.00006 0.00000 0.00004 0.00000 0.00016 0.00007 0.00002 -0.00006 0.00072 0.00023 0.00044 0.00021 -0.00052 -0.00048 0.00011 0.00039 0.00030 -0.00012 0.00011 -0.00068 -0.00001 0.00041 -0.00020 0.00037 -0.00050 0.00018 -0.00027 0.00046 -0.00038 -0.00007 -0.00021 0.00016 0.00002 0.00022 0.00014 -0.00049 0.00026 -0.00020 0.00007 0.00027 -0.00025 0.00015 -0.00026 0.00015 -0.00007 0.00034 0.00066 -0.00029 0.00001 -0.00053 -0.00018 0.00017 0.00071 -0.00089 -0.00063 0.00016 0.00048 0.00693 0.00752 0.00752 -0.00119 -0.00178 -0.00187 -0.00139 -0.00198 -0.00207 -0.00088 -0.00146 -0.00155 0.00082 0.00132 0.00154 0.00047 0.00096 0.00119 0.00092 0.00142 0.00164 0.00186 0.00081 0.00143 0.00209 0.00104 0.00167 0.00129 0.00024 0.00087 0.00119 0.00141 0.00164 0.00188 0.00210 0.00234 0.00155 0.00177 0.00200 -0.00056 -0.00112 -0.00100 -0.00089 -0.00144 -0.00133 -0.00140 -0.00196 -0.00184 -0.00098 -0.00130 -0.00144 -0.00129 -0.00161 -0.00175 -0.00130 -0.00161 -0.00175 0.00075 0.00106 0.00121 0.00124 0.00155 0.00169 0.00136 0.00167 0.00182 -0.00407 -0.00351 -0.00319 -0.00263 -0.00400 -0.00344 0.00080 0.00030 0.00024 -0.00026 2.81473 1.87327 2.92910 2.92988 2.92064 2.10115 2.92488 2.10015 2.09140 2.92378 2.08629 2.10038 2.92359 2.09297 2.09782 2.92332 2.09788 2.09293 2.09302 2.09784 2.86040 2.10470 2.56483 2.08024 2.07078 2.07467 1.88503 1.92658 1.94480 1.89371 1.94175 1.88693 1.86756 1.94569 1.90218 1.92696 1.90455 1.92109 1.86121 1.94583 1.91064 1.89759 1.93589 1.90549 1.86630 1.94647 1.91913 1.90436 1.92541 1.90337 1.86303 1.94619 1.90553 1.91795 1.90520 1.92502 1.86188 1.93721 1.92453 1.90484 1.92616 1.90438 1.86509 1.84967 1.90098 1.91192 1.98600 1.90572 1.90802 2.17394 2.00805 2.10072 2.12676 2.12003 2.03635 -3.03786 -0.89463 1.19150 0.97168 -1.13162 3.11276 3.13841 1.03512 -1.00369 -1.09305 3.08684 1.04804 -0.97237 -3.12094 1.12917 -3.14086 0.99375 -1.03932 1.09651 -1.05207 -3.08514 3.13311 1.04472 -1.09211 -0.99193 -3.08032 1.06604 1.06564 -1.02275 3.12361 -0.97193 -3.11355 1.13184 1.12998 -1.01164 -3.04944 -3.11638 1.02519 -1.01261 0.97286 -1.13380 3.11298 3.10696 1.00031 -1.03610 -1.12403 3.05250 1.01609 0.95664 3.09665 -1.14286 3.09466 -1.04852 0.99516 -1.14771 0.99230 3.03598 -0.95709 -3.09615 1.14269 1.14976 -0.98931 -3.03365 -3.09314 1.05097 -0.99337 2.05550 -1.05258 -2.16861 1.00649 -0.03305 -3.14113 -3.11818 0.03369 -0.01177 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000042 0.008245 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425942e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 8 24 3 4 8 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 9 22 10 23 25 26 1.4899 0.9914 1.55 1.5505 1.5456 1.1119 1.5477 1.1114 1.1067 1.5472 1.1039 1.1115 1.5472 1.1075 1.1101 1.547 1.1102 1.1075 1.1075 1.1101 1.5136 1.1138 1.3572 1.1008 1.0958 1.0979 -DE/DX = -0.0004|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 3 3 3 4 4 8 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 2 2 9 8 8 10 9 9 25 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 24 4 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 9 22 9 22 22 10 23 23 25 26 26 107.9627 110.3716 111.404 108.4895 111.2843 108.1404 106.9973 111.4573 108.97 110.4134 109.1161 110.1092 106.6402 111.4645 109.4832 108.7024 110.9467 109.1663 106.9464 111.4981 109.9796 109.1157 110.3296 109.0459 106.7429 111.4961 109.171 109.9182 109.1453 110.307 106.6737 110.9787 110.2816 109.1307 110.3757 109.1039 106.866 105.9588 108.8803 109.5621 113.7889 109.2201 109.3319 124.5477 115.0121 120.4133 121.8903 121.4599 116.6471 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D68 D69 D70 D71 D72 D73 D74 D75 24 24 24 4 4 4 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 2 2 22 22 8 8 23 1 1 1 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 2 9 22 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 9 22 1 9 22 1 9 22 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 25 26 25 -174.4537 -51.6889 67.8371 55.7413 -64.7353 178.4552 179.8976 59.421 -57.3884 -62.5768 176.9466 60.1371 -55.7593 -178.8922 64.6087 -179.9845 56.8826 -59.6165 62.7723 -60.3606 -176.8597 179.4073 59.8118 -62.6555 -56.9531 -176.5486 60.9841 60.9828 -58.6128 178.92 -55.7557 -178.474 64.7553 64.635 -58.0832 -174.854 -178.6439 58.6378 -58.1329 55.7728 -64.8978 178.4179 178.0666 57.396 -59.2883 -64.3222 175.0073 58.323 54.8674 177.4991 -65.3985 177.3849 -59.9833 57.119 -65.6846 56.9472 174.0495 -54.8801 -177.4574 65.4017 65.8055 -56.7717 -173.9126 -177.302 60.1207 -57.0202 118.005 -60.1069 -124.0698 57.8183 -1.6641 -179.7759 -178.7045 1.9134 -0.6886 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403027 0.000000 3.761654 1.534755 0.000000 2.882617 1.534560 2.527353 0.000000 4.935877 2.533139 1.526908 2.950933 0.000000 4.305089 2.533193 2.951050 1.527047 2.523071 0.000000 5.182379 2.961128 2.525355 2.525446 1.525424 1.525516 0.000000 1.423666 1.527583 2.518898 2.518694 3.881691 3.881724 4.365091 0.000000 2.366431 2.494864 2.952059 3.850893 4.378624 5.027754 5.265482 1.497671 0.000000 3.421357 3.570729 3.619841 4.868710 5.098879 6.048419 6.074454 2.502657 1.337900 0.000000 2.631358 1.100108 2.154579 2.133923 2.782250 2.766499 3.325976 2.152290 2.737798 3.978887 0.000000 4.062039 2.170399 1.097705 2.824929 2.152847 3.376233 2.817046 2.734653 3.264287 3.616851 3.067033 0.000000 4.083153 2.184468 1.095609 3.486451 2.133565 3.935644 3.453878 2.794290 2.628063 3.129539 2.489674 1.763052 0.000000 2.563370 2.176746 3.482435 1.096247 3.938110 2.145320 3.461827 2.779462 4.156869 5.275123 2.453962 3.832781 4.328784 0.000000 3.210342 2.169660 2.823866 1.097686 3.375160 2.152737 2.816393 2.734108 4.139709 4.931535 3.051289 2.679597 3.836734 1.761748 0.000000 5.850798 3.478525 2.158312 3.937071 1.095973 3.467695 2.156515 4.670791 4.992357 5.488678 3.787445 2.447440 2.466855 4.970252 4.181059 0.000000 5.127991 2.823688 2.156245 3.375846 1.096964 2.817645 2.155035 4.226377 4.561397 5.416152 2.625826 3.055887 2.429451 4.183620 4.060570 1.761923 0.000000 4.486555 2.823909 3.376195 2.156403 2.817871 1.097037 2.155264 4.226548 5.221958 6.366855 2.608317 4.061693 4.180533 2.441846 3.055915 3.815589 2.669901 0.000000 4.931226 3.478257 3.936889 2.158139 3.467577 1.095826 2.156561 4.670429 5.941473 6.936652 3.767562 4.181855 4.967798 2.481520 2.447298 4.289814 3.815361 1.761979 0.000000 6.162303 3.946253 3.470162 3.470278 2.157206 2.157285 1.095807 5.404152 6.245733 7.072414 4.124820 3.814041 4.270859 4.281386 3.813544 2.500231 2.452039 2.452221 2.500507 0.000000 5.466509 3.386761 2.818863 2.819037 2.154739 2.154882 1.097007 4.569516 5.542751 6.181403 4.021461 2.667624 3.801629 3.808240 2.667001 2.451119 3.057063 3.057301 2.451143 1.762168 0.000000 2.040597 2.163882 2.802300 2.745877 4.194727 4.157445 4.521946 1.097113 2.151715 2.638769 3.064047 2.568588 3.208657 3.109659 2.502737 4.856876 4.774541 4.740046 4.801590 5.611707 4.458686 0.000000 2.735380 2.837992 3.355948 4.260909 4.580102 5.278295 5.568300 2.223019 1.087371 2.087483 2.639568 3.940018 2.870956 4.466959 4.778145 5.233901 4.499690 5.247087 6.252446 6.449411 6.030289 3.114152 0.000000 0.972666 3.245486 4.462001 3.746735 5.751563 5.217357 6.044229 1.953899 2.535129 3.300490 3.532388 4.624143 4.678604 3.421210 3.893138 6.601778 5.991902 5.450097 5.797904 7.055558 6.236734 2.263632 2.994396 0.000000 4.296226 4.443814 4.370132 5.832581 5.759528 6.933235 6.882487 3.485910 2.106029 1.084578 4.685182 4.449447 3.663030 6.231876 5.967949 6.054363 5.961354 7.162657 7.872702 7.825922 7.046850 3.719997 2.404713 4.123794 0.000000 3.731866 3.882131 3.825981 4.969631 5.328036 6.199317 6.162794 2.757616 2.117614 1.084315 4.530060 3.503716 3.524969 5.433534 4.789534 5.639257 5.839063 6.687615 6.990842 7.202352 6.076604 2.435131 3.066994 3.519672 1.859380 0.000000 2.3418685 0.8367546 0.6573470 -9.87664 -9.87627 -9.87405 -9.87366 -9.87054 -0.94330 -0.75538 -0.71550 -0.67326 -0.66257 -0.59964 -0.54069 -0.52490 -0.50614 -0.48922 -0.46233 -0.41947 -0.41150 -0.39095 -0.38165 -0.37491 -0.36767 -0.33721 -0.32803 -0.32133 -0.31379 -0.29072 -0.28958 -0.27469 -0.26217 -0.24903 -0.24513 -0.23903 -0.21216 -0.02777 0.06235 0.09740 0.10827 0.11263 0.11429 0.11852 0.12984 0.13794 0.14629 0.14688 0.17041 0.18133 0.18318 0.19045 0.20130 0.20316 0.20626 0.21310 0.22144 0.22510 0.22828 0.23348 0.24928 0.25159 0.26894 0.29263 0.29932 0.30631 0.31650 0.32167 0.33559 0.34597 0.35222 0.36704 0.38160 0.38416 0.39658 0.41047 0.42727 0.44828 0.47830 0.48090 0.50481 0.52021 0.52130 0.53104 0.54127 0.56018 0.58635 0.60716 0.62289 0.70772 0.73216 0.73809 0.78903 0.80609 0.85674 0.86052 0.91366 0.92023 0.96528 0.97146 0.98061 1.02754 1.04427 1.06453 1.08935 1.12596 1.13275 1.16181 1.18068 1.19163 1.20183 1.22412 1.24750 1.27713 1.29133 1.37446 1.39969 1.46497 1.49320 1.75966 22.41850 22.50510 22.58617 22.61798 22.65725 22.69837 22.70051 22.70459 22.71955 41.53697 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 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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 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 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 1.13228 0.85950 0.94213 0.90704 1.09668 1.08098 1.29040 0.29634 0.34112 0.48185 1.17428 0.81408 0.72631 0.54065 0.85887 0.87454 0.90772 -0.01407 -0.00853 0.12732 1.17424 0.81419 0.72246 0.62429 0.88802 0.88188 0.91196 0.10003 0.14147 0.21592 1.17424 0.81419 0.72284 0.61721 0.86629 0.91250 0.90330 0.05878 0.19527 0.19818 1.17425 0.81422 0.72411 0.60886 0.86661 0.90320 0.90830 0.06258 0.15411 0.19815 1.17425 0.81422 0.72375 0.60943 0.88199 0.88308 0.91307 0.11083 0.10317 0.20624 1.17426 0.81426 0.72520 0.60021 0.90176 0.86775 0.90825 0.14965 0.05907 0.18930 1.17437 0.81396 0.74769 0.57599 0.91527 0.74650 0.92557 0.13226 0.03850 0.17717 1.17446 0.81398 0.76396 0.43482 0.83191 0.82701 0.93541 0.10424 0.12180 0.08810 1.17442 0.81423 0.75616 0.58429 0.84861 0.84375 0.93715 0.22564 0.21895 0.20982 0.51876 0.25265 0.51836 0.28370 0.51995 0.25269 0.51710 0.23995 0.51926 0.29089 0.52012 0.27956 0.51899 0.28272 0.51903 0.28099 0.52016 0.27812 0.52064 0.27773 0.51889 0.28840 0.52363 0.26526 0.51908 0.22077 0.49773 0.15672 0.51781 0.26063 0.51854 0.25428 -0.7482 0.9133 0.7834 1.4169 -58.7232 -65.6592 -60.6165 -0.1278 -1.8786 -2.1058 2.9431 -3.9929 1.0498 -0.1278 -1.8786 -2.1058 -23.9943 -2.3969 -2.0090 -6.6571 -6.0357 1.9132 -5.5954 0.0400 2.6056 5.0089 -1653.1898 -596.1060 -146.2875 20.7351 -1.1318 16.0229 -4.6125 2.0089 2.5983 -340.9724 -295.4375 -126.1703 -13.0826 -2.6719 -2.1197 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:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423787 0.000000 3.824015 1.549963 0.000000 2.867491 1.550499 2.545504 0.000000 4.982979 2.559874 1.547733 2.980615 0.000000 4.291305 2.559973 2.980863 1.547183 2.549664 0.000000 5.216847 3.001269 2.558171 2.557579 1.547152 1.547021 0.000000 1.489890 1.545554 2.557263 2.555883 3.933747 3.932485 4.435971 0.000000 2.443436 2.562642 3.065721 3.923389 4.497502 5.121296 5.394547 1.513640 0.000000 3.516272 3.670123 3.786197 4.975326 5.281622 6.190841 6.265102 2.542226 1.357165 0.000000 2.627631 1.111934 2.175294 2.171174 2.807592 2.804137 3.373296 2.151718 2.769672 4.040906 0.000000 4.134815 2.181194 1.111416 2.814382 2.181142 3.384367 2.832617 2.786317 3.406175 3.829317 3.091203 0.000000 4.141047 2.196301 1.106693 3.511652 2.190445 3.990274 3.517017 2.790641 2.703070 3.247501 2.517195 1.778893 0.000000 2.466189 2.182739 3.501556 1.103891 3.986821 2.198525 3.520595 2.769168 4.173598 5.310404 2.498316 3.814842 4.350689 0.000000 3.238682 2.178238 2.809439 1.111509 3.380336 2.181382 2.830181 2.781974 4.213801 5.037030 3.085946 2.620895 3.819165 1.780254 0.000000 5.925991 3.518784 2.189385 3.985928 1.107499 3.513008 2.193358 4.740237 5.128382 5.700181 3.817267 2.505004 2.521516 5.034179 4.205579 0.000000 5.140854 2.834134 2.180191 3.393463 1.110140 2.829695 2.178774 4.252487 4.651576 5.568977 2.626471 3.094173 2.506281 4.224401 4.065182 1.779701 0.000000 4.444217 2.836175 3.396088 2.180440 2.832186 1.110157 2.179963 4.252861 5.283161 6.473908 2.624787 4.070534 4.230502 2.513327 3.094917 3.842981 2.659879 0.000000 4.913745 3.518448 3.985650 2.188112 3.512824 1.107499 2.192955 4.737782 6.045875 7.093411 3.812908 4.209146 5.037186 2.535526 2.505934 4.359018 3.840870 1.778916 0.000000 6.204615 4.003881 3.519035 3.519170 2.192782 2.193869 1.107548 5.488307 6.389533 7.279160 4.192791 3.843868 4.358943 4.366248 3.842823 2.537998 2.500129 2.501895 2.539845 0.000000 5.503893 3.417076 2.838584 2.837702 2.179869 2.179405 1.110130 4.636449 5.669753 6.373681 4.063746 2.660843 3.841588 3.844873 2.657776 2.503253 3.091624 3.092120 2.501739 1.781153 0.000000 2.138094 2.182326 2.816730 2.800908 4.242344 4.231530 4.601216 1.113760 2.155858 2.653008 3.078685 2.585620 3.160968 3.119774 2.564445 4.920610 4.803977 4.795400 4.903699 5.703405 4.530605 0.000000 2.763712 2.874952 3.454914 4.295913 4.674159 5.326589 5.661644 2.216254 1.100781 2.136863 2.633132 4.069593 2.970141 4.452787 4.822430 5.347752 4.562921 5.257622 6.304820 6.558659 6.126319 3.115824 0.000000 0.991420 3.289122 4.558903 3.800111 5.834813 5.261848 6.140712 2.028241 2.547390 3.350428 3.504691 4.768423 4.737014 3.382623 4.023468 6.719732 6.013305 5.435387 5.854712 7.152890 6.360199 2.438591 2.922031 0.000000 4.402870 4.570410 4.573461 5.962394 5.984609 7.104056 7.109067 3.542340 2.148027 1.095801 4.776663 4.697157 3.836144 6.289320 6.091843 6.311193 6.161224 7.298177 8.054354 8.072983 7.273697 3.746796 2.493421 4.154901 0.000000 3.840572 3.979931 3.980775 5.081378 5.510127 6.351954 6.359622 2.805966 2.145360 1.097897 4.596957 3.708607 3.610760 5.471171 4.899318 5.853733 5.992752 6.807812 7.164250 7.414089 6.276051 2.451815 3.121464 3.633844 1.866896 0.000000 2.3002227 0.8023150 0.6337623 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4125 LenP2D= 14591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.889437803137 -426.961418405941 -0.071980602804 -427.156006158083 -0.194587752142 -427.160494783704 -0.004488625621 -427.164173351087 -0.003678567383 -427.164591546898 -0.000418195811 -427.164626383502 -0.000034836604 -427.164629817536 -0.000003434034 -427.164552529928 0.000077287608 -427.164552650589 -0.000000120661 -427.164552646701 0.000000003887 -427.164552663219 -0.000000016517 -427.164552663965 -0.000000000747 -427.164552664013 -0.000000000047 -427.164552664028 -0.000000000015 -427.164552664 15 4.255421114625e+02 -2.112944886481e+03 7.008938673156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94351357e-01 3.59332184e-01 3.08209352e-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 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 0.007550955 -0.033376639 -0.016373592 0.003374193 -0.003753135 0.005619622 0.000495326 0.002676461 -0.003883774 0.002150820 -0.005059965 -0.002307332 0.002393335 0.001933603 0.001921510 0.002796848 -0.000650737 0.001865302 0.005617429 0.001036641 -0.001653152 0.003122007 0.018970370 -0.004318177 0.001957771 0.000771996 0.000907629 -0.009953000 0.008001199 0.004124418 -0.003010672 0.000113361 -0.007293124 -0.001624094 0.000229070 0.008018125 -0.007346067 0.002842083 -0.001256140 -0.005363747 -0.004533971 -0.000768731 -0.001485042 0.001068354 0.008361494 0.001706435 0.007540353 0.000978570 0.000487099 -0.000253489 -0.008164247 0.000789855 -0.001073941 -0.008046355 0.004887266 -0.005772512 0.002116605 0.007875370 0.001753270 -0.001262288 0.000096616 0.000735691 0.008181601 0.001899867 0.009408090 0.011086085 0.003180587 -0.003680085 -0.008760385 -0.014590450 -0.006253177 0.002684012 -0.006417768 0.005687736 -0.000567863 -0.000590941 0.001639373 0.008790185 0.033376639 0.006815295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -427.173063077995 -427.173132677786 -0.000069599791 -427.173132342317 0.000000335469 -427.173133215255 -0.000000872937 -427.173104901925 0.000028313330 -427.173104939547 -0.000000037622 -427.173104965143 -0.000000025596 -427.173104986980 -0.000000021837 -427.173104991810 -0.000000004830 -427.173104991874 -0.000000000064 -427.173104991883 -0.000000000009 -427.173104991885 -0.000000000001 -427.173104992 12 4.248559503240e+02 -2.095470902027e+03 6.926017381642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.754283 -9.947279 -9.908632 -9.902105 -9.892664 -9.882857 -9.882554 -9.880732 -9.879655 -9.875044 -0.918941 -0.747385 -0.711473 -0.668722 -0.655772 -0.596809 -0.537915 -0.523736 -0.502085 -0.486227 -0.451152 -0.413030 -0.404043 -0.391581 -0.376987 -0.372498 -0.360416 -0.335166 -0.324275 -0.320247 -0.311264 -0.287886 -0.287322 -0.277830 -0.262471 -0.252304 -0.245325 -0.240187 -0.213462 -0.038757 0.061185 0.093133 0.104599 0.109760 0.111487 0.112277 0.122213 0.134675 0.139556 0.143466 0.158037 0.169520 0.171611 0.176945 0.193810 0.195868 0.199647 0.203989 0.212156 0.221014 0.224427 0.227368 0.240094 0.247518 0.262816 0.288616 0.293492 0.302686 0.312999 0.319457 0.331065 0.338549 0.355936 0.360728 0.373142 0.383290 0.389745 0.408146 0.414484 0.433841 0.465566 0.470948 0.488031 0.501103 0.507786 0.514713 0.533183 0.548133 0.569180 0.603097 0.612243 0.708136 0.726225 0.742633 0.783210 0.798826 0.848705 0.850323 0.899725 0.919244 0.960998 0.969650 0.973662 1.025607 1.039023 1.047101 1.079449 1.116793 1.120887 1.150926 1.153818 1.170552 1.186095 1.204615 1.229051 1.274490 1.292245 1.350576 1.384664 1.451296 1.476395 1.722672 22.405744 22.497499 22.581045 22.614312 22.650045 22.679358 22.683203 22.693634 22.706108 41.517749 29.118482 15.959392 15.955540 15.956815 15.958019 15.958644 15.957532 15.958640 15.958329 15.957572 2.512337 1.358291 1.539554 1.470093 1.403185 1.585766 1.358083 1.429898 1.257822 1.142735 1.403539 1.068592 1.104225 1.219056 1.066049 1.059169 1.202150 1.311448 1.220663 1.154478 1.344172 1.391275 1.119888 1.542529 1.136084 1.416500 1.430993 1.355934 2.084501 1.448338 1.434172 1.195111 1.053330 1.018940 1.312724 1.027645 1.117616 1.039132 1.243570 1.113894 1.486888 1.196075 1.185782 1.407154 1.385472 1.334973 1.320950 1.548056 1.327373 1.181433 1.149803 1.182386 1.331265 1.152811 1.423200 1.295784 1.469288 1.394249 1.282732 1.478474 1.697020 1.796761 1.543087 1.565623 1.699618 1.544483 1.703972 1.637344 1.392372 2.313793 2.588541 2.060084 2.353369 2.164129 2.551740 2.165809 2.484244 1.832020 2.025647 2.527705 2.102609 2.048116 1.790653 2.009015 2.033853 2.675456 2.911534 2.983925 2.964296 3.019657 3.009302 2.972074 3.113192 3.013359 2.996133 2.894981 2.776447 2.688515 2.633666 2.649530 2.625420 2.748620 2.673920 2.702574 2.706788 2.666677 2.861792 2.733071 2.938621 2.936141 3.037847 4.672841 57.402775 57.412122 57.414139 57.412709 57.404491 57.365743 57.387395 57.386300 57.388712 105.849410 4.248559503240D+02 PT636.200S 2017-07-11T16:46:41.000+02:00 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 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 -0.428330 -0.001180 -0.474484 -0.462793 -0.414401 -0.420043 -0.389709 -0.247271 -0.095699 -0.613014 0.228596 0.197949 0.227362 0.242956 0.189850 0.200316 0.198297 0.199981 0.201717 0.201625 0.192712 0.211112 0.260156 0.345554 0.221565 0.227176 0.00000 -9.88286 -9.88255 -9.88073 -9.87965 -9.87504 -0.91894 -0.74738 -0.71147 -0.66872 -0.65577 -0.59681 -0.53791 -0.52374 -0.50208 -0.48623 -0.45115 -0.41303 -0.40404 -0.39158 -0.37699 -0.37250 -0.36042 -0.33517 -0.32428 -0.32025 -0.31126 -0.28789 -0.28732 -0.27783 -0.26247 -0.25230 -0.24533 -0.24019 -0.21346 -0.03876 0.06118 0.09313 0.10460 0.10976 0.11149 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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 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 -18.75428 -9.94728 -9.90863 -9.90211 -9.89266 -9.88286 -9.88255 -9.88073 -9.87965 -9.87504 -0.91894 -0.74738 -0.71147 -0.66872 -0.65577 -0.59681 -0.53791 -0.52374 -0.50208 -0.48623 -0.45115 -0.41303 -0.40404 -0.39158 -0.37699 -0.37250 -0.36042 -0.33517 -0.32428 -0.32025 -0.31126 -0.28789 -0.28732 -0.27783 -0.26247 -0.25230 -0.24533 -0.24019 -0.21346 -0.03876 0.06118 0.09313 0.10460 0.10976 0.11149 0.11228 0.12221 0.13467 0.13956 0.14347 0.15804 0.16952 0.17161 0.17695 0.19381 0.19587 0.19965 0.20399 0.21216 0.22101 0.22443 0.22737 0.24009 0.24752 0.26282 0.28862 0.29349 0.30269 0.31300 0.31946 0.33107 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-0.05576 -0.00418 -0.03582 -0.04447 0.07290 0.02835 0.04449 -0.00950 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 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 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 1.13239 0.85943 0.94665 0.92782 1.06776 1.04969 1.30765 0.29340 0.35722 0.51249 1.17434 0.81410 0.72546 0.55465 0.84710 0.86780 0.90115 -0.01328 -0.00146 0.13565 1.17430 0.81421 0.72115 0.63952 0.87865 0.87513 0.90296 0.10474 0.14264 0.20012 1.17429 0.81421 0.72182 0.63494 0.85692 0.90811 0.89400 0.05935 0.19589 0.18242 1.17431 0.81425 0.72312 0.62583 0.85565 0.89560 0.89996 0.06403 0.15434 0.19033 1.17430 0.81425 0.72234 0.62890 0.87246 0.87427 0.90513 0.11086 0.10483 0.19865 1.17431 0.81428 0.72380 0.62063 0.89297 0.85659 0.90107 0.14960 0.06348 0.18577 1.17447 0.81396 0.74467 0.60349 0.90468 0.71730 0.91790 0.12365 0.03659 0.16534 1.17450 0.81405 0.76298 0.44774 0.83361 0.81180 0.92757 0.08868 0.13773 0.08899 1.17446 0.81427 0.75586 0.60257 0.84913 0.82618 0.93025 0.22157 0.22494 0.19627 0.51391 0.27444 0.51264 0.30102 0.51518 0.26538 0.51281 0.24172 0.51327 0.30842 0.51518 0.28871 0.51341 0.29487 0.51344 0.29327 0.51511 0.28784 0.51549 0.28695 0.51343 0.30006 0.51506 0.29295 0.51311 0.23666 0.48886 0.16978 0.51241 0.26832 0.51220 0.26763 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 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 -0.454499 -0.005502 -0.453429 -0.441948 -0.397424 -0.405986 -0.382495 -0.202053 -0.087642 -0.595499 0.211655 0.186333 0.219446 0.245468 0.178305 0.196109 0.191719 0.193290 0.197053 0.197558 0.186503 0.191991 0.250237 0.341358 0.219276 0.220176 0.00000 -3.79049840e-01 4.19332395e-01 2.22382545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9634 1.0658 0.5652 1.5439 -57.6386 -66.1054 -61.0028 -0.3073 -1.2004 -1.2490 3.9436 -4.5231 0.5795 -0.3073 -1.2004 -1.2490 -28.9240 -2.7188 -2.5920 -7.4700 -4.9150 0.0844 -5.9665 0.3006 1.1564 2.5477 -1708.4893 -605.4399 -149.0624 15.6955 3.5448 19.7330 -1.8910 2.7874 3.0618 -351.1759 -309.2961 -129.6632 -6.4954 0.8490 -2.0715 0 -427.173105 2.396E-9 9.959E-5 2.93199,-3.3628141,0.430824,-0.2284918,-0.8924522,-0.9285995 C01 [X(C9H16O1)] -0.3790498 0.4193324 0.2223825 @ 0.000059237 0.000344940 0.000244004 0.000047360 0.000115422 0.000009398 0.000003725 -0.000050167 0.000047949 -0.000021134 0.000107482 0.000020921 0.000044864 -0.000040291 -0.000011029 0.000040793 0.000073755 -0.000060386 -0.000068622 0.000011599 0.000030720 -0.000155490 -0.000592904 -0.000261408 0.000092760 -0.000013849 0.000039223 -0.000085655 0.000009334 0.000065665 -0.000002962 -0.000027276 0.000007351 -0.000026269 0.000025231 -0.000000841 -0.000007332 0.000027626 -0.000032344 0.000000687 -0.000068617 -0.000043727 0.000001033 -0.000027906 0.000006494 -0.000023269 0.000058478 0.000065782 -0.000015426 0.000036856 0.000005194 0.000023598 0.000007729 -0.000003264 0.000011825 -0.000002412 0.000058148 0.000018185 0.000034433 -0.000016564 0.000016563 0.000023232 0.000033796 0.000046161 0.000041819 0.000044474 -0.000042125 0.000050081 -0.000058563 0.000062893 -0.000046160 -0.000111076 -0.000015727 -0.000052072 -0.000076027 -0.000005670 -0.000046365 -0.000003888 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138196 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24819.inp" -scrdir="/scratch/" chk=000138196-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 000138196 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 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000596 0.000100 0.016264 0.004153 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.191175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.8401275382 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423788 0.000000 3.824014 1.549962 0.000000 2.867491 1.550499 2.545503 0.000000 4.982979 2.559874 1.547733 2.980615 0.000000 4.291305 2.559973 2.980862 1.547183 2.549663 0.000000 5.216847 3.001269 2.558171 2.557579 1.547152 1.547021 0.000000 1.489890 1.545554 2.557263 2.555883 3.933747 3.932484 4.435971 0.000000 2.443436 2.562641 3.065721 3.923389 4.497502 5.121295 5.394546 1.513639 0.000000 3.516271 3.670122 3.786197 4.975325 5.281622 6.190840 6.265102 2.542226 1.357165 0.000000 2.627632 1.111934 2.175293 2.171174 2.807592 2.804136 3.373296 2.151719 2.769672 4.040906 0.000000 4.134814 2.181193 1.111416 2.814382 2.181143 3.384366 2.832617 2.786316 3.406174 3.829316 3.091202 0.000000 4.141047 2.196301 1.106694 3.511652 2.190445 3.990274 3.517018 2.790641 2.703070 3.247501 2.517194 1.778893 0.000000 2.466190 2.182740 3.501556 1.103891 3.986821 2.198525 3.520595 2.769169 4.173599 5.310404 2.498317 3.814842 4.350690 0.000000 3.238682 2.178238 2.809439 1.111510 3.380336 2.181381 2.830182 2.781974 4.213800 5.037030 3.085946 2.620895 3.819165 1.780254 0.000000 5.925991 3.518784 2.189385 3.985928 1.107499 3.513008 2.193358 4.740237 5.128382 5.700181 3.817267 2.505004 2.521516 5.034179 4.205580 0.000000 5.140854 2.834134 2.180190 3.393464 1.110140 2.829695 2.178774 4.252487 4.651575 5.568976 2.626471 3.094174 2.506281 4.224401 4.065182 1.779701 0.000000 4.444218 2.836175 3.396088 2.180440 2.832186 1.110158 2.179964 4.252861 5.283161 6.473908 2.624787 4.070534 4.230502 2.513328 3.094918 3.842981 2.659878 0.000000 4.913745 3.518448 3.985649 2.188112 3.512825 1.107499 2.192954 4.737782 6.045875 7.093411 3.812908 4.209146 5.037186 2.535526 2.505934 4.359017 3.840870 1.778916 0.000000 6.204614 4.003880 3.519035 3.519170 2.192782 2.193868 1.107548 5.488306 6.389533 7.279160 4.192790 3.843868 4.358943 4.366248 3.842823 2.537998 2.500129 2.501895 2.539845 0.000000 5.503893 3.417076 2.838584 2.837703 2.179869 2.179405 1.110129 4.636449 5.669753 6.373680 4.063746 2.660843 3.841589 3.844873 2.657776 2.503253 3.091624 3.092119 2.501739 1.781152 0.000000 2.138094 2.182327 2.816731 2.800908 4.242345 4.231529 4.601216 1.113761 2.155858 2.653008 3.078685 2.585620 3.160969 3.119775 2.564445 4.920610 4.803977 4.795400 4.903699 5.703405 4.530605 0.000000 2.763712 2.874953 3.454914 4.295913 4.674159 5.326589 5.661644 2.216254 1.100782 2.136863 2.633132 4.069593 2.970141 4.452788 4.822430 5.347753 4.562921 5.257622 6.304820 6.558659 6.126319 3.115825 0.000000 0.991420 3.289123 4.558904 3.800111 5.834814 5.261848 6.140712 2.028241 2.547391 3.350428 3.504691 4.768423 4.737015 3.382624 4.023468 6.719733 6.013306 5.435387 5.854712 7.152891 6.360199 2.438591 2.922031 0.000000 4.402870 4.570410 4.573461 5.962394 5.984609 7.104056 7.109067 3.542340 2.148027 1.095801 4.776663 4.697157 3.836144 6.289321 6.091843 6.311193 6.161224 7.298177 8.054354 8.072982 7.273697 3.746796 2.493421 4.154902 0.000000 3.840572 3.979930 3.980776 5.081378 5.510127 6.351953 6.359622 2.805965 2.145359 1.097896 4.596957 3.708606 3.610759 5.471171 4.899318 5.853732 5.992752 6.807812 7.164250 7.414088 6.276051 2.451815 3.121463 3.633845 1.866896 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,5,6,3,4,2,8,1/E:(4,5)(6,7)/CRV:1.3,2.3/rA:26OCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3002230 0.8023150 0.6337624 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= 4278 NPrTT= 21168 LenC2= 4125 LenP2D= 14591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.919556290227 -426.980748767112 -0.061192476885 -427.161837325143 -0.181088558031 -427.168159962909 -0.006322637766 -427.172680307701 -0.004520344792 -427.173080485232 -0.000400177531 -427.173128361334 -0.000047876102 -427.173133130248 -0.000004768914 -427.173102718754 0.000030411494 -427.173102777269 -0.000000058515 -427.173102789048 -0.000000011779 -427.173102800208 -0.000000011159 -427.173102801273 -0.000000001065 -427.173102801297 -0.000000000024 -427.173102801309 -0.000000000012 -427.173102801 15 4.248559605319e+02 -2.095470941687e+03 6.926017508154e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 1.04D+02 4.62D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 1.05D+01 1.07D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 3.67D-02 2.61D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 6.92D-06 3.49D-04. 34 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 2.95D-10 1.55D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 6.80D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.425 -10.032 96.762 4.246 -3.102 81.014 161.027 -23.397 159.667 13.086 -14.473 148.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.200S 2017-07-11T16:50:20.000+02:00 -18.75428 -9.94728 -9.90863 -9.90211 -9.89266 -9.88286 -9.88255 -9.88073 -9.87965 -9.87504 -0.91894 -0.74738 -0.71147 -0.66872 -0.65577 -0.59681 -0.53791 -0.52374 -0.50209 -0.48623 -0.45115 -0.41303 -0.40404 -0.39158 -0.37699 -0.37250 -0.36042 -0.33517 -0.32428 -0.32025 -0.31126 -0.28789 -0.28732 -0.27783 -0.26247 -0.25230 -0.24533 -0.24019 -0.21346 -0.03876 0.06118 0.09313 0.10460 0.10976 0.11149 0.11228 0.12221 0.13468 0.13956 0.14347 0.15804 0.16952 0.17161 0.17694 0.19381 0.19587 0.19965 0.20399 0.21216 0.22101 0.22443 0.22737 0.24009 0.24752 0.26282 0.28862 0.29349 0.30269 0.31300 0.31946 0.33106 0.33855 0.35594 0.36073 0.37314 0.38329 0.38975 0.40814 0.41448 0.43384 0.46557 0.47095 0.48803 0.50110 0.50779 0.51471 0.53318 0.54813 0.56918 0.60310 0.61224 0.70814 0.72622 0.74263 0.78321 0.79883 0.84871 0.85033 0.89972 0.91924 0.96100 0.96965 0.97366 1.02560 1.03902 1.04710 1.07945 1.11679 1.12089 1.15093 1.15382 1.17055 1.18609 1.20461 1.22905 1.27449 1.29225 1.35058 1.38466 1.45130 1.47639 1.72267 22.40574 22.49750 22.58105 22.61431 22.65004 22.67936 22.68320 22.69363 22.70611 41.51775 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 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 -0.454499 -0.005513 -0.453420 -0.441946 -0.397425 -0.405975 -0.382500 -0.202051 -0.087647 -0.595499 0.211657 0.186330 0.219447 0.245470 0.178302 0.196111 0.191717 0.193283 0.197052 0.197558 0.186502 0.191992 0.250239 0.341359 0.219277 0.220178 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 -0.113140 0.206143 -0.047643 -0.018174 -0.009598 -0.015639 0.001560 -0.010059 0.162592 -0.156044 0.00000 3.78644073e-01 -4.19898072e-01 2.22012148e-01 1.15424591e+02 -1.00317867e+01 9.67620397e+01 4.24628108e+00 -3.10214068e+00 8.10143072e+01 -23.0916 -0.0010 -0.0005 0.0002 3.2662 15.0115 59.2931 80.4821 110.1249 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 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 59.1497 80.3600 110.1091 173.9398 227.1677 261.0592 280.2249 330.2143 343.1653 374.5295 393.1953 430.1358 440.8278 490.3111 563.9012 691.2788 787.9792 794.6264 836.9066 882.3064 889.2791 896.1480 911.7620 957.3878 962.0379 974.7098 1012.4706 1049.5249 1054.4288 1064.1479 1076.0543 1100.4270 1112.0881 1156.3960 1184.6690 1210.1512 1249.5435 1255.9625 1261.4795 1265.1737 1288.2814 1292.2786 1305.1356 1329.0684 1333.6690 1339.1885 1341.3741 1351.6139 1367.2155 1429.7830 1462.4279 1463.4987 1465.0946 1471.5195 1479.9906 1648.2327 2933.8971 2951.9200 2954.9175 2963.4051 2964.7828 2965.0866 2971.8786 3024.3956 3025.3460 3030.9505 3038.6273 3062.7723 3082.3834 3096.5102 3193.8759 3553.8901 3.2237 2.9330 2.8898 3.0104 1.7821 2.3685 2.8593 1.2153 1.6701 2.5528 3.7886 2.8986 1.9302 2.2617 2.1599 1.8345 1.4833 2.1330 2.0838 2.2652 1.7187 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