Gaussian 09 GINC-KIMIK2024 CBGUSER 000077163 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17440.inp" -scrdir="/scratch/" chk=000077163.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077163 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 4 6 7 5 12 13 14 15 16 17 18 19 20 10 21 22 11 23 24 25 26 27 28 29 30 1.4351 1.421 1.4329 1.4216 1.4598 1.4634 1.4633 1.5338 1.0994 1.0963 1.0946 1.0957 1.0961 1.0958 1.0971 1.0962 1.0941 1.5138 1.0931 1.0946 1.5139 1.0958 1.0947 1.0936 1.0951 1.0951 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 4 4 6 3 3 3 5 5 12 1 1 1 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 10 10 21 2 2 2 11 11 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 7 7 5 12 13 12 13 13 2 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.8468 112.4446 110.5473 110.5614 110.3574 110.6953 111.2531 110.7493 108.7496 110.3158 104.9174 113.544 111.3287 106.956 108.8962 105.4602 110.476 110.5565 112.1774 110.6236 108.3752 106.5146 108.3926 110.2659 112.5618 112.0467 107.489 104.6863 109.4021 109.0064 111.1327 110.3913 107.4769 109.8008 108.9811 109.0087 109.6361 110.7673 109.6084 108.9979 108.806 110.9934 110.5587 110.6454 108.7906 108.8398 106.8973 110.967 110.5923 110.6245 108.8214 108.8231 106.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 12 12 12 13 13 13 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 14 10 21 22 1 4 14 11 23 24 5 12 13 5 12 13 15 16 17 15 16 17 18 19 20 18 19 20 1 2 14 1 2 14 1 2 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -63.3239 59.9998 -179.2263 -179.9957 -61.7224 59.322 -55.3524 -179.9977 61.4281 179.9983 -60.0165 60.073 -178.5554 60.4063 -55.8713 58.9388 -62.0995 -178.3771 59.0325 -62.0612 176.7758 -178.3425 60.5638 -60.5992 170.9113 50.8907 -72.914 48.2946 -71.726 164.4692 55.9717 -178.0906 -62.7135 178.4813 -55.581 59.7962 -66.9642 58.9735 174.3506 179.863 -59.3132 58.9188 59.3174 -179.8588 -61.6268 -59.0932 61.7307 179.9627 179.6787 -59.4537 58.7874 59.6765 -179.456 -61.2149 -59.3082 61.5593 179.8004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5208 LenP2D= 17421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.77D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00419 0.00583 0.00691 0.00756 0.00855 0.00912 0.01187 0.01409 0.01804 0.02471 0.04254 0.05296 0.05465 0.05539 0.05579 0.05626 0.05735 0.05752 0.05765 0.05781 0.05812 0.06748 0.07073 0.07094 0.07503 0.07560 0.09461 0.09911 0.11131 0.11291 0.13212 0.13594 0.13850 0.15611 0.15922 0.15981 0.16000 0.16000 0.16000 0.16003 0.16012 0.16028 0.16095 0.16146 0.16215 0.18199 0.18341 0.20196 0.20968 0.21910 0.22113 0.22990 0.25454 0.26486 0.30968 0.31031 0.31363 0.33428 0.33827 0.33953 0.34111 0.34132 0.34141 0.34162 0.34187 0.34209 0.34236 0.34238 0.34242 0.34271 0.34345 0.34366 0.34404 0.34418 0.34554 0.35153 0.35744 0.36610 0.37309 0.39244 0.41097 0.42423 0.43268 RFO step: Lambda=-6.29734984D-08. 1 2 3 0.00177158 0.00000196 0.00000000 0.00000150 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.74463 2.80375 2.76457 2.79458 2.79232 2.79042 2.79105 2.91515 2.11765 2.08994 2.09734 2.08866 2.11747 2.08759 2.08733 2.11787 2.08352 2.88782 2.09220 2.09521 2.88697 2.10202 2.09364 2.08972 2.08685 2.08611 2.08918 2.08602 2.08605 2.01172 1.97592 1.93884 1.98532 1.96123 1.99294 1.96303 1.89476 1.85937 1.88483 1.86326 1.96234 2.02304 1.79038 1.81445 1.91540 1.96091 1.91539 1.97999 1.91352 1.88179 1.88673 1.88389 1.90507 1.97595 1.91621 1.88394 1.88051 1.89961 1.86271 1.89180 1.90630 1.94491 1.94422 1.91230 1.87377 1.90385 1.90837 1.94029 1.94903 1.88806 1.92552 1.93504 1.92718 1.89363 1.89245 1.88889 1.92641 1.92906 1.93153 1.89331 1.89412 1.88830 -1.20801 0.87575 3.01892 3.00630 -1.18013 0.90242 -1.16839 2.91321 0.81236 3.11017 -1.06875 0.99280 -3.06406 1.09749 -0.96037 0.98553 -1.13611 3.08922 0.98598 -1.12003 3.05579 -3.05065 1.12653 -0.98083 3.13163 1.03288 -1.09387 0.90961 -1.18915 2.96729 0.75513 2.91785 -1.29547 2.93298 -1.18749 0.88237 -1.35408 0.80863 2.87850 3.12820 -1.05679 1.03656 1.06595 -3.11904 -1.02569 -1.07558 1.02262 3.11597 3.13085 -1.05782 1.03374 1.04982 -3.13886 -1.04730 -1.06069 1.03382 3.12538 0.00003 -0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 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-0.00004 -0.00005 -0.00011 -0.00007 -0.00011 -0.00008 -0.00003 -0.00010 -0.00004 0.00001 -0.00008 -0.00001 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00007 -0.00006 0.00001 -0.00002 0.00004 -0.00007 0.00008 -0.00003 -0.00006 0.00008 -0.00001 -0.00016 0.00019 -0.00021 0.00002 0.00016 0.00015 -0.00009 -0.00005 -0.00009 -0.00005 -0.00009 0.00004 0.00015 0.00006 -0.00009 -0.00005 0.00005 0.00005 0.00015 -0.00010 0.00009 -0.00016 0.00005 0.00017 -0.00015 -0.00001 0.00009 -0.00008 -0.00010 -0.00002 0.00012 -0.00002 0.00002 0.00000 -0.00013 0.00002 0.00000 0.00010 0.00005 -0.00005 -0.00010 0.00003 -0.00002 0.00011 -0.00073 -0.00068 -0.00062 -0.00100 -0.00084 -0.00091 -0.00019 -0.00019 -0.00016 -0.00187 -0.00188 -0.00201 0.00004 0.00011 -0.00013 -0.00005 0.00003 -0.00022 -0.00012 -0.00007 -0.00005 -0.00012 -0.00006 -0.00004 -0.00049 -0.00046 -0.00034 -0.00055 -0.00053 -0.00040 0.00054 0.00039 0.00035 0.00044 0.00029 0.00025 0.00057 0.00043 0.00038 -0.00041 -0.00037 -0.00034 -0.00037 -0.00033 -0.00029 -0.00037 -0.00034 -0.00030 -0.00065 -0.00062 -0.00058 -0.00060 -0.00057 -0.00053 -0.00064 -0.00061 -0.00058 0.00006 -0.00010 0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00011 -0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00009 0.00006 0.00001 -0.00005 -0.00001 0.00009 -0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00008 0.00002 -0.00007 -0.00003 0.00002 -0.00001 0.00004 0.00008 0.00000 -0.00005 -0.00008 0.00002 -0.00007 0.00002 0.00001 -0.00001 -0.00003 0.00008 0.00001 -0.00007 0.00013 -0.00001 -0.00004 -0.00002 0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00020 0.00011 0.00026 -0.00012 -0.00011 -0.00004 -0.00008 -0.00006 -0.00013 -0.00042 -0.00046 -0.00035 -0.00006 0.00000 0.00002 -0.00003 0.00003 0.00005 -0.00011 -0.00006 -0.00013 -0.00009 -0.00003 -0.00011 -0.00047 -0.00050 -0.00045 -0.00047 -0.00050 -0.00044 -0.00011 -0.00023 -0.00023 -0.00015 -0.00027 -0.00027 -0.00016 -0.00028 -0.00028 -0.00019 -0.00024 -0.00023 -0.00030 -0.00034 -0.00033 -0.00022 -0.00027 -0.00026 -0.00034 -0.00030 -0.00029 -0.00031 -0.00028 -0.00027 -0.00038 -0.00035 -0.00034 0.00008 -0.00028 0.00007 -0.00007 0.00004 0.00000 0.00003 -0.00010 -0.00017 -0.00006 -0.00006 -0.00006 -0.00012 -0.00006 -0.00009 -0.00006 -0.00005 0.00000 -0.00006 0.00003 -0.00008 -0.00001 -0.00005 -0.00004 -0.00007 -0.00002 -0.00002 -0.00006 -0.00005 0.00007 -0.00013 0.00003 -0.00002 0.00003 -0.00001 -0.00008 0.00008 -0.00005 -0.00011 0.00018 -0.00030 0.00008 0.00017 0.00010 -0.00010 0.00003 -0.00017 -0.00003 -0.00004 0.00002 0.00014 0.00008 -0.00001 -0.00003 -0.00002 0.00002 0.00016 -0.00011 0.00014 -0.00007 0.00005 0.00012 -0.00023 0.00001 0.00003 -0.00006 -0.00009 -0.00003 0.00009 0.00006 0.00003 -0.00007 0.00000 0.00002 -0.00005 0.00008 0.00006 0.00001 -0.00015 0.00002 -0.00004 0.00011 -0.00052 -0.00058 -0.00037 -0.00112 -0.00094 -0.00094 -0.00027 -0.00025 -0.00029 -0.00229 -0.00234 -0.00236 -0.00002 0.00012 -0.00011 -0.00008 0.00006 -0.00016 -0.00023 -0.00012 -0.00018 -0.00020 -0.00009 -0.00015 -0.00096 -0.00097 -0.00079 -0.00102 -0.00102 -0.00084 0.00043 0.00016 0.00012 0.00028 0.00002 -0.00002 0.00041 0.00014 0.00010 -0.00061 -0.00061 -0.00057 -0.00066 -0.00067 -0.00062 -0.00059 -0.00060 -0.00055 -0.00099 -0.00092 -0.00088 -0.00091 -0.00085 -0.00080 -0.00103 -0.00096 -0.00091 2.74471 2.80347 2.76464 2.79451 2.79236 2.79042 2.79107 2.91504 2.11748 2.08988 2.09728 2.08859 2.11735 2.08753 2.08724 2.11782 2.08348 2.88782 2.09214 2.09524 2.88688 2.10201 2.09358 2.08968 2.08678 2.08609 2.08916 2.08596 2.08601 2.01179 1.97580 1.93887 1.98530 1.96126 1.99293 1.96295 1.89485 1.85932 1.88471 1.86343 1.96204 2.02311 1.79055 1.81455 1.91530 1.96095 1.91523 1.97997 1.91348 1.88181 1.88688 1.88396 1.90506 1.97592 1.91619 1.88396 1.88067 1.89950 1.86284 1.89172 1.90635 1.94503 1.94398 1.91231 1.87379 1.90379 1.90828 1.94026 1.94912 1.88812 1.92555 1.93497 1.92718 1.89365 1.89240 1.88897 1.92648 1.92908 1.93138 1.89333 1.89408 1.88841 -1.20853 0.87517 3.01855 3.00518 -1.18107 0.90148 -1.16866 2.91296 0.81207 3.10789 -1.07109 0.99044 -3.06408 1.09761 -0.96048 0.98546 -1.13605 3.08905 0.98575 -1.12015 3.05561 -3.05085 1.12643 -0.98098 3.13067 1.03191 -1.09466 0.90859 -1.19017 2.96644 0.75556 2.91801 -1.29535 2.93326 -1.18747 0.88235 -1.35367 0.80878 2.87860 3.12759 -1.05740 1.03599 1.06528 -3.11971 -1.02632 -1.07617 1.02202 3.11541 3.12987 -1.05874 1.03286 1.04891 -3.13970 -1.04810 -1.06171 1.03286 3.12447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.008631 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 4 6 7 5 12 13 14 15 16 17 18 19 20 10 21 22 11 23 24 25 26 27 28 29 30 1.4524 1.4837 1.4629 1.4788 1.4776 1.4766 1.477 1.5426 1.1206 1.1059 1.1099 1.1053 1.1205 1.1047 1.1046 1.1207 1.1026 1.5282 1.1071 1.1087 1.5277 1.1123 1.1079 1.1058 1.1043 1.1039 1.1055 1.1039 1.1039 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 4 4 6 3 3 3 5 5 12 1 1 1 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 10 10 21 2 2 2 11 11 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 7 7 5 12 13 12 13 13 2 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.2632 113.2121 111.0873 113.7504 112.3702 114.187 112.4735 108.562 106.5338 107.9926 106.7567 112.434 115.9114 102.5812 103.9604 109.7445 112.3521 109.7438 113.4454 109.6368 107.8185 108.1018 107.9387 109.1522 113.2136 109.7908 107.9415 107.7453 108.8398 106.7252 108.3919 109.2228 111.4351 111.3955 109.5667 107.3589 109.0826 109.3418 111.1706 111.6712 108.178 110.3243 110.8695 110.4191 108.4972 108.4291 108.2256 110.3754 110.5273 110.6686 108.4789 108.5252 108.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 12 12 12 13 13 13 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 14 10 21 22 1 4 14 11 23 24 5 12 13 5 12 13 15 16 17 15 16 17 18 19 20 18 19 20 1 2 14 1 2 14 1 2 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -69.2136 50.1765 172.9712 172.248 -67.6166 51.7048 -66.9436 166.9147 46.545 178.1999 -61.2348 56.8831 -175.5576 62.8815 -55.0252 56.4668 -65.0941 176.9992 56.4925 -64.1731 175.084 -174.7892 64.5452 -56.1977 179.4294 59.1795 -62.6744 52.1167 -68.1332 170.0129 43.2659 167.1804 -74.2251 168.0473 -68.0382 50.5563 -77.5833 46.3312 164.9258 179.2326 -60.5495 59.3905 61.0744 -178.7078 -58.7678 -61.626 58.5919 178.5319 179.3847 -60.6087 59.2289 60.1502 -179.8432 -60.0056 -60.773 59.2336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399067 0.000000 2.867498 3.704374 0.000000 2.452248 2.414409 1.459814 0.000000 1.435117 1.432877 2.462997 1.533848 0.000000 4.219938 4.816910 1.463404 2.402541 3.767694 0.000000 3.376341 4.161890 1.463340 2.402693 2.869970 2.402672 0.000000 1.420998 2.941291 3.420969 2.927524 2.406782 4.480466 4.354174 0.000000 2.826395 1.421578 4.832741 3.709210 2.372634 6.081671 5.070985 3.448853 0.000000 2.390003 4.309582 4.455815 4.299533 3.715913 5.474582 5.265865 1.513844 4.496562 0.000000 4.228580 2.390511 6.084142 4.797957 3.695076 7.198728 6.403588 4.562027 1.513854 5.595229 0.000000 3.384896 2.618128 2.122075 1.099381 2.155316 2.677120 2.690889 3.930747 3.960149 5.353347 4.849027 0.000000 2.775774 2.667488 2.113541 1.096347 2.173103 2.632634 3.363992 2.687101 4.003895 4.093159 4.904491 1.741026 0.000000 2.043005 2.021728 2.747761 2.173795 1.094569 4.106833 2.554835 3.314811 2.579636 4.431965 3.956283 2.492915 3.079753 0.000000 4.401849 4.959590 2.113815 2.655163 4.072486 1.095721 3.362309 4.309849 6.270863 5.285378 7.281380 3.028823 2.410096 4.653069 0.000000 4.879253 5.007834 2.134027 2.703433 4.130589 1.096135 2.690323 5.247171 6.324744 6.379528 7.327226 2.511020 3.019653 4.348732 1.777458 0.000000 4.823498 5.749235 2.114690 3.361159 4.572598 1.095777 2.667342 5.106543 6.936643 5.876126 8.139720 3.696625 3.633973 4.797783 1.756113 1.777698 0.000000 4.211496 5.241053 2.111194 3.355064 3.911240 2.568397 1.097094 5.103584 6.122974 5.825064 7.483643 3.646342 4.198937 3.594876 3.593103 2.899173 2.360818 0.000000 4.014175 4.190755 2.138661 2.625098 3.143676 2.786140 1.096177 5.040480 5.132517 6.110794 6.331572 2.446453 3.647758 2.667362 3.777663 2.626664 3.193294 1.768627 0.000000 2.912268 3.973933 2.130818 2.789012 2.643692 3.357245 1.094108 4.110215 4.606726 4.870961 6.034346 3.228869 3.778406 2.091415 4.206503 3.747989 3.591619 1.734740 1.787597 0.000000 2.081864 3.364206 2.944740 2.602914 2.706428 3.723007 4.148191 1.093113 4.200891 2.116735 5.251479 3.628097 2.103626 3.680372 3.374810 4.543947 4.349742 4.808137 4.854844 4.171348 0.000000 2.073994 2.632547 4.156196 3.312540 2.677931 5.158035 5.102265 1.094648 3.007584 2.147716 3.832881 4.143187 2.913973 3.650481 4.902259 5.795335 5.913298 5.956754 5.631607 4.875380 1.780882 0.000000 3.165272 2.066042 4.985290 4.033379 2.629416 6.302198 4.899866 4.120761 1.095772 5.075434 2.146124 4.185536 4.576223 2.354624 6.667412 6.483614 7.084571 5.919707 4.868694 4.306166 4.876608 3.895779 0.000000 2.498552 2.079110 5.020159 4.051846 2.646386 6.324567 5.349080 2.932394 1.094659 3.698616 2.137511 4.553378 4.238033 2.987394 6.442291 6.739002 7.100546 6.331587 5.618738 4.780243 3.871569 2.484422 1.781108 0.000000 3.346704 4.989749 5.153559 4.953957 4.551179 5.982809 6.127793 2.161923 5.222601 1.093598 6.138852 5.991073 4.526425 5.376426 5.604686 6.907700 6.381414 6.655382 6.968821 5.843579 2.456328 2.491019 5.928800 4.412809 0.000000 2.650560 4.449557 5.157571 4.908557 4.008332 6.318041 5.765020 2.157593 4.283194 1.095071 5.341463 5.906280 4.830587 4.573233 6.230590 7.172009 6.733474 6.368255 6.562035 5.189675 3.038857 2.502213 4.782279 3.323956 1.779504 0.000000 2.648805 4.891808 4.235363 4.443229 4.007473 5.207822 4.931832 2.158692 5.165198 1.095085 6.406787 5.534942 4.374158 4.576641 5.113583 6.193617 5.414364 5.307070 5.893447 4.527100 2.467145 3.062371 5.584258 4.436558 1.780064 1.759403 0.000000 4.868714 3.347031 6.967638 5.756952 4.520669 8.157066 7.185005 5.233796 2.161589 6.061554 1.093581 5.854162 5.907927 4.656519 8.272300 8.320481 9.057014 8.242783 7.137938 6.691649 6.044108 4.508977 2.491984 2.479835 6.608398 5.620300 6.885099 0.000000 4.418250 2.652544 6.259826 4.912079 3.998405 7.263450 6.810061 4.405600 2.158008 5.431850 1.095049 5.025419 4.770933 4.513965 7.180338 7.435226 8.239264 7.883514 6.808154 6.539724 5.013184 3.494178 3.061126 2.489597 5.793189 5.267261 6.349453 1.779815 0.000000 4.829000 2.647813 6.242604 4.906551 3.995265 7.255098 6.477826 5.268407 2.158361 6.442875 1.094981 4.708327 5.079062 4.135346 7.391075 7.218256 8.236898 7.571445 6.221438 6.215328 5.822916 4.598407 2.497506 3.054833 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1.03754 1.05970 1.07376 1.08146 1.08935 1.09258 1.10475 1.11094 1.12853 1.13094 1.14551 1.14953 1.16878 1.19853 1.22431 1.26580 1.29829 1.31354 1.34994 1.37518 1.55467 1.72883 1.84482 22.48130 22.52871 22.55234 22.57493 22.60688 22.62407 22.65218 22.65633 31.53508 41.54925 41.58965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|29 H 1S|2S|30 H 1S|2S 1.13229 0.85945 0.94000 0.89203 1.34332 0.97308 1.13625 0.47081 0.14161 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0.52104 0.26489 0.51319 0.28328 0.51355 0.26661 0.51224 0.25368 0.51312 0.27942 0.51286 0.26134 0.51315 0.26142 0.1979 -0.5657 -0.2820 0.6624 -63.3626 -69.5004 -69.5672 -2.9838 -2.1002 -4.5236 4.1141 -2.0237 -2.0905 -2.9838 -2.1002 -4.5236 -1.6085 5.3954 1.0905 -1.7596 -5.5063 4.9616 3.8753 -0.5086 -0.7788 1.9989 -1948.1906 -953.2625 -298.8467 12.6520 -5.2053 8.8014 0.2483 2.2534 -1.2595 -510.1667 -383.7305 -211.7793 -3.9203 -1.1882 3.7116 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 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423091 0.000000 2.949996 3.717440 0.000000 2.539147 2.368295 1.477631 0.000000 1.452394 1.462947 2.535930 1.542629 0.000000 4.337604 4.781403 1.476627 2.435955 3.836520 0.000000 3.337666 4.377157 1.476959 2.474417 3.003402 2.453957 0.000000 1.483682 3.054703 3.264991 2.992811 2.479935 4.360238 4.088241 0.000000 2.996773 1.478830 4.966536 3.728096 2.456122 6.156752 5.360014 3.811833 0.000000 2.416938 4.325876 4.486303 4.448237 3.760987 5.581484 5.062749 1.528167 4.717421 0.000000 4.340701 2.422595 6.139729 4.767980 3.762879 7.162082 6.704797 4.838678 1.527716 5.720116 0.000000 3.440602 2.633022 2.169122 1.120615 2.149276 2.758638 2.824004 4.059053 3.914172 5.517024 4.821743 0.000000 2.926958 2.462676 2.108776 1.105949 2.157966 2.629740 3.411143 2.862340 3.929253 4.380407 4.703023 1.787044 0.000000 2.010843 2.114012 2.953596 2.216691 1.109863 4.302048 2.871232 3.357870 2.616385 4.424011 4.050217 2.453865 3.092625 0.000000 4.540650 4.787458 2.122434 2.659258 4.088685 1.105269 3.405276 4.240117 6.233422 5.496364 7.069756 3.078781 2.369217 4.780230 0.000000 5.025960 5.067518 2.180051 2.783022 4.245682 1.120518 2.808627 5.235702 6.431655 6.540326 7.365454 2.636350 3.072750 4.557247 1.798648 0.000000 4.911606 5.726193 2.120654 3.391712 4.646091 1.104703 2.678592 4.868006 7.049984 5.882377 8.134572 3.783178 3.624803 5.033227 1.789059 1.799566 0.000000 4.109668 5.411592 2.114695 3.415685 4.014763 2.640062 1.104568 4.669961 6.397617 5.453520 7.757513 3.810522 4.215569 3.918428 3.639843 3.073809 2.385596 0.000000 4.057658 4.596475 2.177688 2.789619 3.377872 2.834019 1.120729 4.958987 5.532503 6.030585 6.818228 2.678299 3.803827 3.016318 3.846537 2.732616 3.171277 1.799661 0.000000 2.726556 4.118053 2.121262 2.756307 2.672505 3.398550 1.102553 3.729934 4.854943 4.517510 6.304891 3.235866 3.731658 2.340543 4.220352 3.841656 3.639988 1.782711 1.808233 0.000000 2.112732 3.567524 2.612899 2.716466 2.791861 3.487590 3.630670 1.107142 4.596985 2.190356 5.617684 3.832876 2.507881 3.688589 3.309741 4.464027 3.901516 4.062421 4.571513 3.538494 0.000000 2.124578 2.692702 3.827607 3.179470 2.685291 4.779612 4.827930 1.108740 3.451453 2.191073 4.176566 4.129308 2.747662 3.694678 4.467060 5.559655 5.441031 5.515457 5.572731 4.556052 1.810326 0.000000 3.422214 2.121279 5.156910 3.995350 2.721119 6.383312 5.269908 4.528352 1.112342 5.410708 2.190581 3.976151 4.446176 2.410804 6.629630 6.533154 7.253340 6.328290 5.265611 4.712863 5.241730 4.361155 0.000000 2.646657 2.121244 5.167724 4.129074 2.689351 6.464352 5.509399 3.401380 1.107904 3.988750 2.193497 4.556463 4.326083 2.877533 6.543296 6.898243 7.252385 6.460997 5.858330 4.847783 4.355995 3.148307 1.798244 0.000000 3.393087 5.061410 5.083036 5.099384 4.622796 5.973536 5.825556 2.175333 5.534784 1.105832 6.363816 6.193485 4.829012 5.397737 5.717320 6.991685 6.212135 6.123157 6.831722 5.410490 2.543908 2.547710 6.329894 4.838336 0.000000 2.675378 4.346182 5.242122 4.990026 4.005176 6.443817 5.711314 2.181094 4.383989 1.104314 5.308313 5.976537 4.967635 4.553115 6.387994 7.330860 6.825835 6.204322 6.593146 5.025942 3.108720 2.535878 5.081154 3.478050 1.793666 0.000000 2.658801 4.922682 4.436567 4.704200 4.068765 5.558163 4.747632 2.175099 5.316474 1.103922 6.485046 5.770080 4.833707 4.540297 5.643076 6.541794 5.684334 4.967435 5.774264 4.130189 2.529711 3.105388 5.839232 4.583167 1.792581 1.789053 0.000000 5.045578 3.395941 7.077452 5.751243 4.610113 8.171866 7.518174 5.616973 2.175371 6.303211 1.105545 5.796921 5.760647 4.735598 8.126720 8.376256 9.119045 8.567175 7.612671 7.011034 6.489135 5.005441 2.536949 2.546114 6.970535 5.724822 7.039754 0.000000 4.437002 2.679466 6.268918 4.923251 4.045777 7.209488 7.029002 4.586028 2.176039 5.411986 1.103875 5.131086 4.624164 4.582526 6.959429 7.513409 8.170527 8.032964 7.270374 6.679143 5.365845 3.736796 3.107328 2.537803 5.888038 5.018746 6.307402 1.792871 0.000000 4.930296 2.670240 6.248567 4.800225 4.058466 7.124047 6.834462 5.462230 2.177840 6.520443 1.103892 4.613808 4.722589 4.300406 7.026063 7.167899 8.158530 7.917596 6.795066 6.574991 6.093328 4.790003 2.539608 3.108997 7.152173 6.229204 7.261656 1.793406 1.788288 0.000000 1.2543358 0.6243225 0.4829628 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5193 LenP2D= 17316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.447322051177 -520.530147644225 -0.082825593048 -520.701519851916 -0.171372207691 -520.705012939425 -0.003493087509 -520.708102226081 -0.003089286656 -520.708150183151 -0.000047957070 -520.708155966319 -0.000005783168 -520.708221886558 -0.000065920239 -520.708222052311 -0.000000165753 -520.708222043624 0.000000008687 -520.708222073737 -0.000000030113 -520.708222074723 -0.000000000986 -520.708222074829 -0.000000000106 -520.708222074828 0.000000000001 -520.708222075 14 5.188740316759e+02 -2.615778874284e+03 8.758974310121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78514398e-02 -2.22571607e-01 -1.10940791e-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 29 30 8 8 7 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 1 -0.003380784 -0.008533881 0.029074948 0.011258666 -0.002802060 -0.031035795 0.003937623 0.005388241 0.001445900 -0.009563704 -0.000576382 -0.003069885 0.011851970 -0.006464418 -0.003635389 0.002596098 0.009441690 -0.002197929 0.008240474 0.009977028 0.011500997 0.000512803 0.019393601 -0.015637032 -0.022861180 0.000903651 0.007500598 -0.001665816 0.001695729 0.009153329 0.000587078 -0.004626479 -0.006217468 -0.002261450 -0.014559106 -0.000266982 -0.000473410 0.004973252 -0.003445193 0.003897521 0.003953735 0.012480081 -0.002636661 0.002267356 -0.005680541 0.003777405 -0.014235802 -0.004690674 0.004173470 0.001236560 0.004103585 0.006123632 0.001318580 -0.001121398 -0.001949030 -0.014957128 -0.000265072 -0.006263811 0.001554027 0.001565796 0.007247712 -0.003462741 -0.007252095 -0.007175199 -0.003422557 -0.007292202 0.001306142 -0.002582469 0.011957053 0.000861069 0.008478014 0.004797449 -0.000697501 0.004215625 -0.005615575 -0.005961877 0.001733035 0.003270945 0.005790303 0.001215004 0.001820462 -0.005661940 0.001133258 0.003906622 -0.001420278 0.003954257 -0.004986639 -0.000189323 -0.006609619 -0.000167895 0.031035795 0.008128243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.723474846710 -520.723491076652 -0.000016229943 -520.723491063885 0.000000012767 -520.723491101665 -0.000000037780 -520.723491103648 -0.000000001983 -520.723491104074 -0.000000000426 -520.723491104097 -0.000000000023 -520.723491104093 0.000000000003 -520.723491104 8 5.181063572478e+02 -2.592256815409e+03 8.647933926476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757107 -18.751732 -13.988187 -9.984205 -9.935549 -9.924309 -9.915952 -9.908586 -9.903919 -9.882655 -9.876232 -0.951422 -0.895452 -0.832589 -0.696849 -0.668945 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1.137658 1.156439 1.169945 1.178418 1.206783 1.256820 1.274385 1.289110 1.321161 1.357927 1.519211 1.727696 1.805699 22.463170 22.522145 22.538101 22.566211 22.599083 22.616553 22.641972 22.646056 31.525219 41.550051 41.567381 29.117300 29.117304 22.050220 15.960863 15.959762 15.959714 15.956996 15.957803 15.957724 15.956707 15.956677 2.357876 2.641827 1.779539 1.522776 1.528845 1.542832 1.420947 1.609274 1.466198 1.515799 1.531461 1.439158 1.248239 1.167942 1.057342 1.258497 1.053512 1.051409 1.313094 1.332653 1.064752 1.177525 1.343331 1.177254 1.156572 1.264485 1.365914 1.340086 1.257197 1.848845 2.103468 2.196593 2.296460 1.670408 1.726439 1.726656 1.642845 1.086217 1.408352 1.218258 1.373229 1.178734 1.214225 1.290485 1.541438 1.231902 1.057126 1.445659 1.219833 1.141902 1.179411 1.109764 1.297497 1.035153 1.158908 1.178566 1.333477 1.403158 1.363455 1.649454 1.427594 1.768895 1.777401 1.249298 1.496236 1.423321 1.389437 1.389202 1.425164 1.559860 1.595524 1.499167 1.309139 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0.25042 -0.07196 0.16316 -0.14406 -0.13376 -0.06302 0.00090 0.05366 -0.05183 -0.13081 -0.04288 -0.06095 0.03174 0.05330 0.00757 -0.09088 0.06195 -0.06879 0.00147 -0.00150 0.00340 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|29 H 1S|2S|30 H 1S|2S 1.13240 0.85935 0.94577 0.90402 1.33237 0.95894 1.12053 0.48563 0.16399 0.34986 1.13241 0.85933 0.94401 0.92281 0.95184 1.31148 1.14375 0.16319 0.46952 0.38287 1.15939 0.83095 0.83249 0.72350 0.89236 1.22257 0.89571 0.07261 0.41323 0.03631 1.17433 0.81414 0.73227 0.63494 0.80827 0.91217 0.91633 0.02841 0.23398 0.16956 1.17459 0.81397 0.76294 0.51008 0.80328 0.75366 0.91535 0.04224 0.08635 0.15918 1.17431 0.81433 0.73492 0.67822 0.86650 0.92472 0.88017 0.15480 0.21197 0.16353 1.17429 0.81435 0.73305 0.69562 0.94223 0.92450 0.81069 0.22261 0.21157 0.10320 1.17441 0.81425 0.74579 0.60457 0.97174 0.80613 0.80510 0.17335 0.02174 0.10103 1.17443 0.81421 0.74612 0.59666 0.75068 0.96223 0.86420 0.01905 0.17539 0.10669 1.17423 0.81434 0.72651 0.68383 0.92711 0.87292 0.91393 0.23546 0.13771 0.20543 1.17423 0.81435 0.72690 0.67877 0.88696 0.92692 0.90122 0.16241 0.23047 0.18071 0.50897 0.28380 0.51359 0.24364 0.51935 0.27241 0.51356 0.26336 0.50871 0.30236 0.51319 0.26397 0.51321 0.27074 0.50873 0.30719 0.51342 0.22547 0.51223 0.25536 0.51471 0.28136 0.51566 0.29637 0.51390 0.27082 0.50833 0.29049 0.50960 0.27120 0.50898 0.26365 0.50839 0.28781 0.50900 0.26515 0.50912 0.26522 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 29 30 O O N 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 H -0.252859 -0.281207 -0.079117 -0.424386 -0.021621 -0.603453 -0.632133 -0.218103 -0.209664 -0.691484 -0.682944 0.207222 0.242764 0.208243 0.223075 0.188929 0.222835 0.216054 0.184081 0.261108 0.232412 0.203934 0.187976 0.215280 0.201181 0.219195 0.227375 0.203797 0.225849 0.225660 0.00000 9.57025406e-02 -2.53456419e-01 -3.69229789e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2433 -0.6442 -0.0938 0.6950 -63.0090 -68.8802 -69.9155 -1.2702 -1.7971 -3.7463 4.2592 -1.6119 -2.6473 -1.2702 -1.7971 -3.7463 -4.6499 5.2047 -1.0849 -1.8804 -5.5858 4.8947 3.7154 -0.9812 -0.3436 3.8785 -1991.5358 -971.5729 -328.0534 1.1280 -10.8720 -12.9534 -35.2323 -3.4323 -34.1274 -519.2240 -401.3230 -220.0678 -10.9763 -0.6530 -2.3335 0 -520.7234911 4.313E-9 2.421E-5 3.1666163,-1.1984173,-1.968199,-0.9443918,-1.3360975,-2.7852666 C01 [X(C8H19N1O2)] 0.0957025 -0.2534564 -0.036923 @ -0.000014707 0.000080742 -0.000082630 -0.000037012 0.000008884 0.000001870 0.000010332 -0.000019146 -0.000010365 -0.000008976 -0.000046162 -0.000028118 0.000069764 -0.000040132 0.000013270 0.000038916 -0.000011550 -0.000010620 0.000026560 0.000016290 0.000030795 0.000030983 -0.000052837 0.000077550 -0.000021360 0.000002149 -0.000005267 -0.000019731 0.000018664 0.000003885 0.000000061 0.000012156 -0.000018972 0.000001591 0.000047800 0.000013446 -0.000010666 0.000004423 0.000025432 -0.000014191 -0.000008490 -0.000026053 -0.000010941 -0.000007799 0.000022763 -0.000012724 0.000031508 0.000003885 -0.000017031 -0.000011017 0.000008148 -0.000019374 -0.000028587 -0.000011638 -0.000015796 0.000010130 0.000000249 0.000001677 -0.000018698 -0.000012041 -0.000015783 -0.000005679 0.000016105 -0.000008995 0.000014660 0.000003690 -0.000002565 0.000003703 -0.000016025 0.000015429 -0.000009266 -0.000010764 0.000008897 -0.000002742 0.000016877 0.000019419 -0.000007397 -0.000012559 0.000000294 -0.000004889 -0.000004454 0.000001118 -0.000000245 -0.000014275 0.000001855 0.000003656 0.000018427 0.000002954 0.000019871 0.000007389 142.09109999999998 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000077163 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15690.inp" -scrdir="/scratch/" chk=000077163-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 000077163 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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| 0.000220 0.000049 0.116285 0.029878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.6335632056 148 340 148 45 45 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 30 30 30 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 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423091 0.000000 2.949995 3.717440 0.000000 2.539147 2.368295 1.477631 0.000000 1.452394 1.462946 2.535931 1.542629 0.000000 4.337604 4.781403 1.476628 2.435955 3.836521 0.000000 3.337666 4.377157 1.476959 2.474417 3.003403 2.453958 0.000000 1.483682 3.054703 3.264990 2.992811 2.479935 4.360238 4.088241 0.000000 2.996773 1.478831 4.966536 3.728096 2.456122 6.156752 5.360014 3.811834 0.000000 2.416938 4.325876 4.486303 4.448238 3.760988 5.581484 5.062749 1.528168 4.717421 0.000000 4.340701 2.422595 6.139728 4.767980 3.762879 7.162082 6.704797 4.838678 1.527716 5.720116 0.000000 3.440602 2.633022 2.169122 1.120614 2.149276 2.758639 2.824003 4.059053 3.914173 5.517024 4.821743 0.000000 2.926957 2.462675 2.108776 1.105949 2.157967 2.629740 3.411142 2.862340 3.929253 4.380407 4.703023 1.787044 0.000000 2.010843 2.114012 2.953596 2.216691 1.109863 4.302049 2.871232 3.357870 2.616385 4.424011 4.050217 2.453865 3.092625 0.000000 4.540649 4.787457 2.122434 2.659257 4.088685 1.105269 3.405276 4.240116 6.233421 5.496365 7.069755 3.078780 2.369217 4.780229 0.000000 5.025960 5.067518 2.180052 2.783021 4.245682 1.120518 2.808627 5.235702 6.431655 6.540326 7.365454 2.636350 3.072749 4.557247 1.798648 0.000000 4.911606 5.726193 2.120654 3.391712 4.646091 1.104703 2.678592 4.868006 7.049984 5.882378 8.134572 3.783177 3.624803 5.033227 1.789059 1.799566 0.000000 4.109668 5.411593 2.114695 3.415685 4.014763 2.640062 1.104568 4.669961 6.397617 5.453520 7.757513 3.810522 4.215569 3.918428 3.639843 3.073810 2.385596 0.000000 4.057658 4.596475 2.177687 2.789619 3.377872 2.834019 1.120729 4.958987 5.532503 6.030585 6.818228 2.678298 3.803827 3.016319 3.846537 2.732616 3.171276 1.799661 0.000000 2.726555 4.118053 2.121262 2.756306 2.672506 3.398550 1.102553 3.729934 4.854943 4.517510 6.304891 3.235865 3.731658 2.340543 4.220351 3.841656 3.639987 1.782711 1.808233 0.000000 2.112731 3.567525 2.612899 2.716467 2.791862 3.487590 3.630670 1.107142 4.596986 2.190356 5.617684 3.832876 2.507881 3.688589 3.309740 4.464027 3.901516 4.062421 4.571513 3.538493 0.000000 2.124577 2.692701 3.827606 3.179469 2.685291 4.779612 4.827930 1.108739 3.451453 2.191073 4.176566 4.129308 2.747661 3.694677 4.467059 5.559654 5.441031 5.515457 5.572730 4.556051 1.810326 0.000000 3.422214 2.121280 5.156909 3.995349 2.721118 6.383312 5.269908 4.528352 1.112342 5.410708 2.190582 3.976151 4.446175 2.410803 6.629629 6.533154 7.253340 6.328290 5.265611 4.712862 5.241731 4.361155 0.000000 2.646658 2.121245 5.167724 4.129074 2.689350 6.464353 5.509399 3.401381 1.107904 3.988750 2.193498 4.556463 4.326083 2.877533 6.543296 6.898243 7.252385 6.460997 5.858331 4.847782 4.355996 3.148307 1.798244 0.000000 3.393087 5.061410 5.083036 5.099384 4.622796 5.973535 5.825555 2.175333 5.534784 1.105832 6.363815 6.193485 4.829011 5.397737 5.717320 6.991685 6.212135 6.123157 6.831721 5.410490 2.543907 2.547710 6.329893 4.838336 0.000000 2.675378 4.346182 5.242122 4.990026 4.005177 6.443817 5.711314 2.181095 4.383989 1.104314 5.308313 5.976537 4.967635 4.553115 6.387994 7.330860 6.825835 6.204323 6.593146 5.025942 3.108721 2.535878 5.081153 3.478049 1.793666 0.000000 2.658801 4.922681 4.436567 4.704200 4.068765 5.558163 4.747632 2.175099 5.316474 1.103922 6.485045 5.770080 4.833706 4.540296 5.643075 6.541794 5.684334 4.967436 5.774264 4.130189 2.529711 3.105387 5.839232 4.583166 1.792580 1.789052 0.000000 5.045578 3.395942 7.077452 5.751243 4.610113 8.171867 7.518175 5.616974 2.175371 6.303211 1.105546 5.796922 5.760648 4.735598 8.126720 8.376256 9.119045 8.567175 7.612672 7.011034 6.489136 5.005441 2.536950 2.546115 6.970536 5.724822 7.039754 0.000000 4.437002 2.679466 6.268919 4.923251 4.045777 7.209489 7.029002 4.586028 2.176039 5.411986 1.103875 5.131087 4.624165 4.582526 6.959430 7.513410 8.170528 8.032965 7.270374 6.679143 5.365846 3.736797 3.107328 2.537803 5.888039 5.018746 6.307402 1.792871 0.000000 4.930296 2.670240 6.248567 4.800225 4.058465 7.124048 6.834463 5.462231 2.177840 6.520444 1.103892 4.613809 4.722589 4.300407 7.026063 7.167899 8.158530 7.917596 6.795066 6.574991 6.093329 4.790004 2.539608 3.108997 7.152173 6.229204 7.261656 1.793406 1.788289 0.000000 C8H19NO2 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 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2543358 0.6243225 0.4829628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5193 LenP2D= 17316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.479140999892 -520.552758018194 -0.073617018302 -520.714750750098 -0.161992731904 -520.719582686328 -0.004831936230 -520.723206173909 -0.003623487581 -520.723275046824 -0.000068872915 -520.723279539842 -0.000004493018 -520.723496412480 -0.000216872638 -520.723496493370 -0.000000080890 -520.723496592258 -0.000000098888 -520.723496626392 -0.000000034134 -520.723496629082 -0.000000002690 -520.723496629227 -0.000000000145 -520.723496629253 -0.000000000026 -520.723496629 14 5.181062970242e+02 -2.592256802794e+03 8.647934459351e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454457. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.98D-15 1.08D-09 XBig12= 8.59D+01 1.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.98D-15 1.08D-09 XBig12= 9.88D+00 4.26D-01. 90 vectors produced by pass 2 Test12= 4.98D-15 1.08D-09 XBig12= 2.52D-02 1.70D-02. 90 vectors produced by pass 3 Test12= 4.98D-15 1.08D-09 XBig12= 3.16D-06 1.49D-04. 34 vectors produced by pass 4 Test12= 4.98D-15 1.08D-09 XBig12= 1.29D-10 1.13D-06. 3 vectors produced by pass 5 Test12= 4.98D-15 1.08D-09 XBig12= 5.22D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.356 1.201 102.547 0.090 -1.335 89.992 157.929 3.514 152.773 0.399 -0.822 148.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139S Fri Jun 9 22:12:20 2017 -18.75711 -18.75173 -13.98819 -9.98421 -9.93555 -9.92431 -9.91595 -9.90859 -9.90392 -9.88265 -9.87623 -0.95142 -0.89545 -0.83258 -0.69685 -0.66894 -0.64737 -0.63284 -0.57621 -0.55210 -0.52876 -0.49930 -0.45127 -0.44159 -0.42038 -0.40975 -0.40640 -0.39486 -0.38808 -0.36232 -0.34744 -0.34071 -0.33644 -0.33156 -0.32704 -0.32009 -0.31543 -0.30973 -0.30323 -0.30072 -0.28419 -0.24351 -0.21151 -0.20394 -0.15767 0.05967 0.07847 0.08521 0.09649 0.10300 0.10704 0.11282 0.11762 0.12888 0.13725 0.14202 0.14791 0.15518 0.16141 0.16921 0.17420 0.17843 0.18350 0.18632 0.18828 0.18992 0.19405 0.20017 0.20721 0.20974 0.22192 0.22655 0.24165 0.24808 0.25817 0.27788 0.27867 0.28156 0.29164 0.29738 0.30532 0.31569 0.32039 0.33263 0.34029 0.35247 0.36473 0.37451 0.38244 0.39539 0.40864 0.43854 0.45043 0.46797 0.48640 0.49467 0.54403 0.55776 0.65614 0.66168 0.73043 0.77053 0.78905 0.81979 0.84377 0.86633 0.88308 0.90574 0.91688 0.94207 0.95697 0.98074 1.00656 1.01268 1.02644 1.04665 1.05111 1.07172 1.07716 1.08549 1.08951 1.10795 1.11627 1.13211 1.13766 1.15643 1.16995 1.17841 1.20678 1.25681 1.27439 1.28911 1.32116 1.35793 1.51922 1.72771 1.80570 22.46317 22.52215 22.53810 22.56621 22.59908 22.61655 22.64197 22.64606 31.52522 41.55005 41.56738 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 29 30 O O N 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 H -0.252779 -0.281150 -0.079148 -0.424195 -0.021983 -0.603544 -0.632065 -0.218067 -0.209542 -0.691548 -0.682988 0.207172 0.242785 0.208278 0.223091 0.188935 0.222844 0.216051 0.184078 0.261110 0.232444 0.203921 0.187958 0.215237 0.201191 0.219219 0.227379 0.203801 0.225852 0.225665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.252779 -0.281150 -0.079148 0.025762 0.186295 0.031325 0.029174 0.218298 0.193652 -0.043760 -0.027670 0.00000 8.73767668e-02 -2.58828215e-01 -1.31858848e-02 1.18355876e+02 1.20088575e+00 1.02547461e+02 8.98785533e-02 -1.33517561e+00 8.99919431e+01 -11.3088 -4.7191 -0.0012 -0.0012 -0.0011 12.8884 46.1699 46.6997 67.5843 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 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|A|A|A|A|A|A 45.7980 46.4283 67.5129 72.0725 99.8724 111.8678 156.0838 191.4424 222.4188 235.8075 242.6582 250.5576 257.5080 298.9245 304.5951 334.6334 355.0952 411.4192 459.3251 592.9426 638.7502 766.4301 799.5398 812.3174 826.7419 858.4996 891.2423 956.9775 1019.9732 1029.8379 1036.4827 1048.3836 1060.8780 1086.8321 1100.1703 1112.4842 1125.9266 1137.5650 1139.4612 1141.7286 1194.3015 1246.6877 1255.7880 1260.7642 1270.2247 1300.2995 1350.9508 1357.0396 1367.1341 1384.2985 1392.1874 1398.0531 1418.0939 1440.9039 1459.2636 1459.7791 1460.7948 1462.9358 1472.5568 1479.5978 1481.6151 1482.8966 1487.6380 1492.5770 1497.5627 2843.6096 2847.3001 2864.3001 2941.2621 2970.3590 2979.2034 2988.4258 2991.6249 3014.8032 3016.0269 3031.1291 3032.7458 3035.8447 3075.7672 3085.2878 3088.7903 3089.9973 3095.6666 3098.2862 2.5402 2.6442 2.5916 2.2287 2.7835 1.9876 2.8226 2.4921 2.1960 1.1808 1.2951 1.2496 1.2442 2.7892 3.3944 2.3205 3.0585 2.9149 2.4647 4.3274 2.9072 3.1308 3.4825 1.1456 1.0945 2.9940 2.6339 5.1608 2.1100 2.1707 1.5493 3.0318 2.6313 1.4997 1.9947 2.0570 2.1260 1.4380 1.4658 1.6235 2.1304 1.1566 1.1693 1.6204 2.2502 1.2855 1.2331 1.3338 1.2401 1.3456 1.2659 1.3281 1.1473 1.1702 1.0562 1.0471 1.0411 1.0588 1.0704 1.0507 1.0506 1.0450 1.0521 1.0806 1.0879 1.0571 1.0662 1.0616 1.0619 1.0563 1.0849 1.0361 1.0360 1.0998 1.0721 1.0742 1.1018 1.0896 1.1011 1.0987 1.0989 1.1008 1.1014 1.1011 0.0031 0.0034 0.0070 0.0068 0.0164 0.0147 0.0405 0.0538 0.0640 0.0387 0.0449 0.0462 0.0486 0.1468 0.1856 0.1531 0.2272 0.2907 0.3064 0.8964 0.6989 1.0836 1.3117 0.4454 0.4408 1.3001 1.2326 2.7847 1.2933 1.3564 0.9806 1.9634 1.7448 1.0437 1.4225 1.5000 1.5879 1.0964 1.1213 1.2469 1.7904 1.0591 1.0864 1.5175 2.1391 1.2806 1.3260 1.4472 1.3656 1.5192 1.4456 1.5295 1.3593 1.4314 1.3252 1.3146 1.3089 1.3351 1.3675 1.3552 1.3589 1.3539 1.3718 1.4184 1.4375 5.0361 5.0927 5.1318 5.4125 5.4908 5.6732 5.4520 5.4631 5.8894 5.7458 5.8148 5.9708 5.9168 6.1372 6.1620 6.1770 6.1927 6.2186 6.2275 0.2313 0.1674 0.9780 1.7571 2.0048 2.7053 8.1659 1.1386 1.1166 0.4951 0.5595 2.1606 0.6578 5.0125 5.9513 1.6431 17.7123 1.6179 0.8271 8.2681 2.5501 11.4869 16.2358 8.6465 4.8189 13.0620 66.4606 194.7333 8.0866 42.1085 10.1327 148.4619 54.9487 25.0591 18.9326 1.9410 47.3113 8.8339 3.0580 6.0968 1.8308 1.7163 1.6248 21.6715 9.9463 15.4850 3.8526 6.1312 1.1235 5.0894 22.0918 21.3544 2.8552 1.1941 5.6548 13.6578 11.9205 12.5870 8.2351 10.8555 5.0311 5.8861 31.8420 4.6123 0.5181 72.5864 62.7738 232.1829 56.1719 36.0496 54.2913 27.8942 26.7826 26.1845 44.3240 42.6209 18.7767 25.8179 34.4410 36.8229 39.6646 31.3531 42.2122 42.6115 8 8 7 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 1 0.01 -0.06 0.02 0.02 -0.06 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