Gaussian 09 GINC-KIMIK2024 CBGUSER 000090397 EM64L-G09RevD.01 16-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 178.12319999999994 0 1 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11471.inp" -scrdir="/scratch/" chk=000090397.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 000090397 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 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 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 6 9 29 4 7 19 5 15 16 6 17 18 8 11 20 21 9 10 12 13 22 23 24 25 14 26 14 27 28 1.2471 1.3631 0.9726 1.4586 1.456 1.0196 1.5286 1.0973 1.0969 1.5397 1.0966 1.0965 1.4563 1.5166 1.0963 1.0962 1.3949 1.3948 1.3949 1.3949 1.0863 1.0954 1.0953 1.0948 1.3949 1.0868 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 5 3 3 3 11 11 20 6 6 9 2 2 8 8 8 13 7 7 7 23 23 24 9 9 14 10 10 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 7 19 19 5 15 16 15 16 16 6 17 18 17 18 18 5 8 8 11 20 21 20 21 21 9 10 10 8 12 12 13 22 22 23 24 25 24 25 25 14 26 26 14 27 27 13 28 28 109.0642 110.8748 109.7525 109.891 111.0952 110.5437 109.6841 109.0819 109.069 107.2761 113.2418 108.5559 110.175 108.8324 107.4248 108.5066 119.4172 120.6817 119.901 110.1406 110.6132 110.3385 109.0105 108.7053 107.9754 120.8799 119.1212 119.9988 120.8846 119.1204 119.995 120.0024 121.808 118.1818 111.2473 111.3167 110.198 108.2176 107.8725 107.8545 120.0049 120.8021 119.1931 119.9994 120.0236 119.9765 119.9995 120.0118 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 7 7 7 19 19 19 4 4 4 19 19 19 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 1 1 5 5 3 3 3 20 20 20 21 21 21 6 6 10 10 6 6 9 9 2 2 8 8 8 8 22 22 9 9 26 26 10 10 27 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 12 5 15 16 5 15 16 11 20 21 11 20 21 6 17 18 6 17 18 6 17 18 1 8 1 8 1 8 9 10 9 10 23 24 25 23 24 25 23 24 25 2 12 2 12 13 22 13 22 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -179.9778 -0.0438 -179.5737 59.1766 -58.9157 58.8363 -62.4134 179.4943 179.6787 -59.7481 59.6625 -58.8125 61.7607 -178.8287 178.9851 -60.0349 58.6535 -58.9116 62.0684 -179.2432 57.9648 178.9447 -62.3669 -29.0175 151.0233 -149.8412 30.1996 92.8658 -87.0933 29.9802 -149.9634 -150.0611 29.9953 -59.8771 60.9059 -179.4745 178.5907 -60.6263 58.9933 61.1219 -178.0951 -58.4755 -0.013 -179.9464 179.9301 -0.0033 179.9406 0.9809 -0.0035 -178.9632 -179.9269 0.0365 0.0077 179.9711 0.0058 -179.7612 179.0029 -0.7642 -0.0054 179.9253 -179.9693 -0.0387 -0.0014 -179.9321 179.7657 -0.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5833 LenP2D= 19340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00176 0.00301 0.00487 0.00579 0.00919 0.01863 0.02026 0.02140 0.02156 0.02157 0.02158 0.02160 0.02167 0.02173 0.02278 0.02491 0.03274 0.04089 0.04389 0.04453 0.05293 0.05598 0.05643 0.05673 0.05710 0.09083 0.09153 0.09296 0.11652 0.12096 0.12694 0.12825 0.15540 0.15976 0.15987 0.16003 0.16007 0.16012 0.16018 0.16527 0.21600 0.21890 0.21965 0.22529 0.22902 0.23445 0.24113 0.24531 0.25270 0.25799 0.28248 0.29592 0.30928 0.31995 0.33641 0.33956 0.34046 0.34062 0.34115 0.34156 0.34200 0.34280 0.34922 0.35239 0.35263 0.35356 0.35667 0.36886 0.37350 0.38440 0.42277 0.43454 0.44525 0.46076 0.46765 0.48007 0.49069 0.52381 0.52813 0.85358 RFO step: Lambda=-4.90258489D-09. 1 2 0.00035258 0.00000009 0.00000007 0.00000001 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 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 2.38908 2.63644 1.87474 2.79820 2.79930 1.94945 2.90515 2.11049 2.08823 2.90752 2.09696 2.09585 2.84199 2.90622 2.11643 2.09339 2.70768 2.69276 2.68241 2.65973 2.06702 2.08666 2.09289 2.08806 2.65962 2.07582 2.67334 2.06802 2.06988 1.92241 1.99393 1.94331 1.93120 1.92056 1.98177 1.89312 1.91279 1.90348 1.84953 1.96626 1.92968 1.88504 1.91047 1.91684 1.85190 2.09335 2.13743 2.05232 1.93693 1.96437 1.87959 1.91040 1.91293 1.85728 2.14358 2.09488 2.04458 2.08164 2.09810 2.10326 2.13811 2.07319 2.07177 1.92578 1.94056 1.93465 1.88570 1.89691 1.87859 2.10637 2.08329 2.09353 2.08177 2.09951 2.10190 2.09218 2.08903 2.10197 3.10727 -0.01367 -3.05016 1.08181 -0.96920 1.02967 -1.12154 3.11063 -3.11494 -0.96715 1.07447 -0.90528 1.24250 -2.99906 3.07335 -1.06597 0.95317 -1.01878 1.12509 -3.13896 0.99872 -3.14059 -1.12145 -0.14201 3.01298 -2.29659 0.85839 1.96000 -1.16820 0.26373 -2.85928 -2.89162 0.26856 -1.00405 1.08796 -3.10627 3.10056 -1.09061 0.99834 1.06975 -3.12142 -1.03247 0.04841 -3.11389 -3.11126 0.00962 3.10881 -0.01657 -0.01523 -3.14062 3.12212 -0.01951 0.00143 -3.14020 0.00948 -3.12955 3.13487 -0.00415 -0.00759 3.13615 3.13404 -0.00540 0.00227 -3.14148 3.14129 -0.00247 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00010 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00010 0.00011 -0.00009 -0.00008 -0.00007 -0.00013 -0.00012 -0.00012 -0.00045 -0.00044 -0.00043 -0.00041 -0.00040 -0.00039 -0.00012 -0.00024 -0.00022 -0.00011 -0.00023 -0.00021 -0.00013 -0.00024 -0.00023 0.00010 0.00009 0.00015 0.00013 0.00017 0.00015 0.00013 0.00012 0.00014 0.00014 -0.00015 -0.00014 -0.00014 -0.00019 -0.00018 -0.00018 -0.00017 -0.00016 -0.00016 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00010 -0.00008 -0.00016 -0.00017 -0.00015 -0.00013 -0.00014 -0.00012 0.00020 0.00020 0.00017 0.00024 0.00024 0.00021 0.00027 0.00026 0.00024 0.00013 0.00006 0.00014 0.00007 0.00019 0.00013 -0.00024 -0.00031 -0.00018 -0.00025 -0.00016 -0.00017 -0.00018 -0.00018 -0.00019 -0.00020 -0.00017 -0.00018 -0.00019 -0.00004 -0.00013 0.00003 -0.00007 0.00008 0.00006 0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00007 0.00005 0.00001 0.00007 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00004 0.00004 -0.00005 0.00003 0.00003 -0.00002 0.00000 0.00002 0.00006 -0.00010 0.00007 -0.00005 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00012 -0.00009 -0.00013 -0.00010 -0.00018 -0.00022 -0.00019 -0.00062 -0.00061 -0.00058 -0.00054 -0.00054 -0.00051 0.00008 -0.00004 -0.00005 0.00013 0.00000 0.00000 0.00014 0.00002 0.00001 0.00023 0.00015 0.00029 0.00020 0.00036 0.00028 -0.00012 -0.00020 -0.00003 -0.00011 -0.00031 -0.00031 -0.00032 -0.00036 -0.00036 -0.00038 -0.00034 -0.00034 -0.00035 -0.00001 -0.00012 0.00006 -0.00004 0.00007 0.00008 0.00000 0.00001 -0.00006 -0.00007 0.00004 0.00004 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00001 2.38910 2.63639 1.87474 2.79820 2.79925 1.94945 2.90512 2.11049 2.08823 2.90753 2.09700 2.09583 2.84200 2.90625 2.11644 2.09339 2.70770 2.69274 2.68243 2.65975 2.06703 2.08666 2.09289 2.08807 2.65962 2.07583 2.67334 2.06802 2.06988 1.92241 1.99399 1.94330 1.93124 1.92052 1.98181 1.89308 1.91283 1.90351 1.84952 1.96626 1.92970 1.88511 1.91037 1.91691 1.85185 2.09336 2.13747 2.05228 1.93691 1.96443 1.87958 1.91038 1.91292 1.85727 2.14358 2.09487 2.04459 2.08168 2.09809 2.10323 2.13812 2.07321 2.07174 1.92579 1.94055 1.93463 1.88569 1.89692 1.87860 2.10639 2.08327 2.09352 2.08176 2.09949 2.10193 2.09217 2.08903 2.10198 3.10728 -0.01356 -3.05025 1.08169 -0.96930 1.02949 -1.12176 3.11044 -3.11555 -0.96776 1.07389 -0.90583 1.24197 -2.99957 3.07343 -1.06600 0.95313 -1.01866 1.12509 -3.13896 0.99886 -3.14057 -1.12144 -0.14178 3.01313 -2.29631 0.85860 1.96036 -1.16792 0.26361 -2.85947 -2.89165 0.26845 -1.00436 1.08765 -3.10659 3.10020 -1.09098 0.99796 1.06941 -3.12176 -1.03282 0.04840 -3.11401 -3.11120 0.00958 3.10888 -0.01649 -0.01523 -3.14061 3.12206 -0.01958 0.00148 -3.14016 0.00952 -3.12955 3.13491 -0.00416 -0.00759 3.13614 3.13404 -0.00540 0.00223 -3.14152 3.14130 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001530 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000009e-08 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 6 9 29 4 7 19 5 15 16 6 17 18 8 11 20 21 9 10 12 13 22 23 24 25 14 26 14 27 28 1.2642 1.3951 0.9921 1.4807 1.4813 1.0316 1.5373 1.1168 1.105 1.5386 1.1097 1.1091 1.5039 1.5379 1.12 1.1078 1.4328 1.4249 1.4195 1.4075 1.0938 1.1042 1.1075 1.105 1.4074 1.0985 1.4147 1.0944 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 5 3 3 3 11 11 20 6 6 9 2 2 8 8 8 13 7 7 7 23 23 24 9 9 14 10 10 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 7 19 19 5 15 16 15 16 16 6 17 18 17 18 18 5 8 8 11 20 21 20 21 21 9 10 10 8 12 12 13 22 22 23 24 25 24 25 25 14 26 26 14 27 27 13 28 28 110.146 114.2439 111.3434 110.6493 110.04 113.5473 108.4678 109.5951 109.0613 105.9705 112.6586 110.5625 108.0051 109.4621 109.827 106.106 119.9402 122.4659 117.5893 110.978 112.5499 107.6924 109.4578 109.6029 106.4144 122.8181 120.0278 117.1461 119.2691 120.2123 120.5079 122.5045 118.7853 118.7039 110.3389 111.1862 110.8476 108.0424 108.6848 107.6352 120.6859 119.3635 119.9506 119.2769 120.2929 120.4301 119.8732 119.6926 120.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 29 29 7 7 7 19 19 19 4 4 4 19 19 19 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 1 1 5 5 3 3 3 20 20 20 21 21 21 6 6 10 10 6 6 9 9 2 2 8 8 8 8 22 22 9 9 26 26 10 10 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 12 5 15 16 5 15 16 11 20 21 11 20 21 6 17 18 6 17 18 6 17 18 1 8 1 8 1 8 9 10 9 10 23 24 25 23 24 25 23 24 25 2 12 2 12 13 22 13 22 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 178.0336 -0.7833 -174.7613 61.9834 -55.531 58.9959 -64.2594 178.2262 -178.4727 -55.4137 61.5627 -51.8689 71.1901 -171.8335 176.0899 -61.0753 54.6128 -58.3719 64.4629 -179.849 57.2226 -179.9426 -64.2545 -8.1365 172.6309 -131.5851 49.1823 112.2996 -66.9329 15.1107 -163.8246 -165.6774 15.3873 -57.5277 62.3357 -177.9759 177.649 -62.4876 57.2008 61.2923 -178.8443 -59.156 2.7739 -178.4127 -178.262 0.5513 178.1218 -0.9496 -0.8727 -179.944 178.8843 -1.118 0.0822 -179.9201 0.5429 -179.3098 179.615 -0.2377 -0.4351 179.6881 179.5672 -0.3096 0.1303 -179.9938 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.669636 0.000000 4.261499 6.363608 0.000000 2.841955 4.971142 1.458569 0.000000 2.410843 4.283274 2.463543 1.528618 0.000000 1.247144 2.843179 3.845090 2.562168 1.539659 0.000000 5.112564 7.238520 1.455962 2.400138 3.762095 4.962042 0.000000 2.351569 2.399107 5.014443 3.859999 2.593655 1.456344 6.227404 0.000000 2.871880 1.363056 6.140981 4.873986 3.824459 2.480331 7.228833 1.394925 0.000000 3.546748 3.667280 5.324132 4.463155 2.979043 2.458389 6.688065 1.394838 2.415992 0.000000 6.528693 8.649116 2.437311 3.742327 4.900077 6.256384 1.516592 7.441238 8.527620 7.706029 0.000000 4.244438 2.377853 7.312934 6.134432 4.967165 3.755747 8.466395 2.415991 1.394892 2.789660 9.699355 0.000000 4.727288 4.152735 6.641938 5.813470 4.349936 3.741366 8.009730 2.416034 2.789789 1.394924 8.985669 2.415899 0.000000 5.006489 3.653468 7.528683 6.530828 5.178863 4.246008 8.810782 2.789778 2.416049 2.415959 9.903976 1.394853 1.394794 0.000000 2.962625 4.655743 2.110605 1.097259 2.153446 2.790383 2.656125 3.964948 4.739611 4.744107 4.062230 5.999350 6.003004 6.540522 0.000000 2.616316 5.074713 2.099632 1.096910 2.153021 2.782634 2.640876 4.222716 5.153906 4.966998 4.042988 6.491022 6.343705 6.998089 1.766938 0.000000 3.238542 4.548315 2.700305 2.146179 1.096597 2.159421 4.051683 2.696034 3.904857 2.764901 5.017902 4.858208 4.000028 4.896801 2.479349 3.051260 0.000000 2.922599 4.971221 2.714299 2.166848 1.096528 2.141038 4.067077 3.046861 4.386958 3.108244 5.026054 5.439133 4.472236 5.473759 3.066205 2.505056 1.779957 0.000000 4.739320 6.534150 1.019564 2.042570 2.660166 4.103182 2.041922 5.055459 6.184731 5.200898 2.634119 7.241144 6.421405 7.343453 2.418992 2.947843 2.462484 3.004351 0.000000 5.214729 7.062667 2.108421 2.660536 4.082127 5.116366 1.096254 6.326708 7.174984 6.909324 2.141252 8.404997 8.179497 8.851897 2.443145 3.003938 4.260335 4.631986 2.414933 0.000000 5.011102 7.330710 2.104964 2.655691 4.072494 5.098628 1.096183 6.477398 7.440379 7.051254 2.137282 8.747811 8.419420 9.180846 3.012284 2.421137 4.609931 4.271221 2.952164 1.773442 0.000000 3.859310 4.566712 4.806720 4.188683 2.670413 2.698896 6.236135 2.173256 3.412235 1.086344 7.109724 3.875519 2.134779 3.387758 4.671323 4.734561 2.411920 2.503238 4.657005 6.596871 6.630200 0.000000 6.757617 9.034160 2.709574 4.065904 5.046998 6.456474 2.168893 7.638458 8.821000 7.785730 1.095422 9.977143 9.074860 10.090349 4.629479 4.259072 5.236209 4.931671 3.000717 3.064026 2.495443 7.077582 0.000000 6.917427 8.825872 2.718590 4.075750 5.063388 6.478936 2.169675 7.520235 8.607086 7.667264 1.095312 9.687142 8.862742 9.801749 4.286646 4.621011 4.940242 5.256165 2.481405 2.497853 3.061547 7.056375 1.774783 0.000000 7.249712 9.366227 3.387220 4.547371 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3.197439 1.915705 4.331665 9.560234 2.378465 4.555252 3.767928 5.532823 6.018168 5.432467 5.920653 7.437046 7.910324 8.242002 5.312498 9.976885 9.712431 10.256222 2.197915 5.622142 4.467110 0.000000 1.6654346 0.2627323 0.2365861 -9.92044 -9.91802 -9.91658 -9.91601 -9.90878 -9.90483 -9.90468 -9.89358 -9.87249 -1.00147 -0.94708 -0.82824 -0.80032 -0.71863 -0.69515 -0.68999 -0.65267 -0.59196 -0.58758 -0.55004 -0.54101 -0.51484 -0.49173 -0.44385 -0.44016 -0.43422 -0.41940 -0.40676 -0.40240 -0.38768 -0.38419 -0.37434 -0.36255 -0.34403 -0.33803 -0.33381 -0.31430 -0.31015 -0.30892 -0.30604 -0.30059 -0.29451 -0.28894 -0.24238 -0.20986 -0.18484 -0.16230 -0.08240 -0.03927 -0.00621 0.03367 0.07279 0.08284 0.09931 0.10690 0.10879 0.12325 0.12627 0.13413 0.14105 0.14771 0.16410 0.17373 0.17832 0.18220 0.19001 0.19497 0.20100 0.20620 0.20948 0.22381 0.22511 0.23557 0.24085 0.24554 0.25815 0.25968 0.27142 0.27866 0.28210 0.29870 0.30229 0.30812 0.32237 0.33632 0.34369 0.35043 0.35740 0.36592 0.37044 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85915 0.97607 0.86861 1.35548 1.06857 0.95057 0.43537 0.21336 0.32833 1.13227 0.85942 0.95249 0.88364 1.16883 1.03538 1.27096 0.34977 0.25025 0.46886 1.15937 0.83093 0.83966 0.75607 0.91305 0.97820 1.16260 0.06996 0.18568 0.34743 1.17427 0.81421 0.73182 0.61770 0.82300 0.87971 0.95234 0.03833 0.10388 0.26519 1.17423 0.81409 0.72623 0.63812 0.87224 0.89912 0.92607 0.10499 0.17125 0.18689 1.17457 0.81374 0.78913 0.35169 0.93626 0.85434 0.69504 0.05379 0.05224 0.16883 1.17427 0.81429 0.73446 0.58653 0.82612 0.89036 0.94098 0.02700 0.12028 0.22413 1.17421 0.81382 0.75332 0.40487 0.91111 0.92554 0.83470 -0.04455 -0.15178 0.18490 1.17437 0.81379 0.77680 0.29505 0.95421 0.78886 0.82376 0.01691 0.01433 0.14893 1.17436 0.81397 0.75524 0.54044 0.93348 0.92103 0.77483 0.08530 0.08558 0.23528 1.17421 0.81431 0.72687 0.66892 0.89512 0.90216 0.92967 0.17333 0.18607 0.22655 1.17428 0.81408 0.74567 0.52739 0.90361 0.92960 0.82806 0.09466 0.15209 0.26555 1.17433 0.81411 0.74988 0.52115 0.90565 0.93760 0.79592 0.00052 0.16553 0.21589 1.17440 0.81410 0.75967 0.50410 0.93273 0.91539 0.76799 0.13930 -0.00537 0.20133 0.52120 0.28627 0.51631 0.23576 0.51655 0.27354 0.51013 0.24020 0.51457 0.25416 0.52301 0.29373 0.52043 0.26135 0.52037 0.22114 0.51236 0.25290 0.51571 0.28340 0.51464 0.27432 0.51803 0.25679 0.51977 0.24311 0.51960 0.24330 0.49426 0.14946 -2.7075 -2.0666 -2.6546 4.3183 -66.1239 -83.2234 -85.1143 -1.9531 0.8976 -4.3764 12.0299 -5.0695 -6.9604 -1.9531 0.8976 -4.3764 -111.2999 -3.9334 6.7371 -43.4048 34.7322 -34.0783 -10.9449 4.2127 -7.8631 16.6036 -4834.8544 -691.5839 -214.8424 23.9706 75.8999 -10.0762 -26.6920 12.8440 2.2173 -890.5626 -918.9794 -156.3999 -5.8812 20.5692 -15.6284 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 0 178.12319999999994 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723023 0.000000 4.246903 6.688877 0.000000 2.786280 5.289926 1.480742 0.000000 2.430482 4.435886 2.473085 1.537339 0.000000 1.264247 2.931017 3.853367 2.559909 1.538596 0.000000 5.150208 7.741884 1.481325 2.487626 3.825948 5.040282 0.000000 2.429266 2.440114 5.073704 3.941307 2.602370 1.503916 6.383703 0.000000 2.977270 1.395145 6.366999 5.115667 3.930630 2.578870 7.599928 1.432843 0.000000 3.684039 3.717476 5.286626 4.480121 2.952932 2.537134 6.720200 1.424949 2.438573 0.000000 6.587442 9.122501 2.488106 3.838012 4.955387 6.326790 1.537907 7.557685 8.853778 7.676064 0.000000 4.385423 2.440161 7.535844 6.383644 5.068304 3.872384 8.843871 2.476481 1.419470 2.803982 10.017378 0.000000 4.893502 4.231392 6.643734 5.883432 4.353691 3.847246 8.094500 2.483326 2.836454 1.407471 8.986918 2.442433 0.000000 5.172624 3.728357 7.658097 6.708416 5.242141 4.368338 9.063334 2.865210 2.456574 2.435094 10.080409 1.407411 1.414669 0.000000 2.765163 5.122319 2.182026 1.116823 2.182275 2.798083 2.828528 4.179856 5.162180 4.919701 4.234056 6.480100 6.286420 6.960332 0.000000 2.639324 5.337917 2.109589 1.105041 2.166594 2.775965 2.696190 4.232039 5.305757 4.902748 4.129884 6.623490 6.300820 7.046634 1.774129 0.000000 3.203814 4.754822 2.746508 2.189316 1.109663 2.176311 4.162415 2.798801 4.106985 2.854104 5.102026 5.087813 4.144943 5.109041 2.557631 3.094419 0.000000 3.104352 5.017091 2.654950 2.155808 1.109074 2.180571 4.028977 2.931591 4.332581 2.898531 4.973949 5.323226 4.237164 5.289434 3.085893 2.503717 1.773197 0.000000 4.725138 6.929708 1.031607 2.090150 2.694112 4.151040 2.082385 5.197072 6.505359 5.254423 2.649799 7.584468 6.539910 7.604351 2.533364 2.983722 2.529910 2.956107 0.000000 5.214746 7.738113 2.172807 2.766204 4.215184 5.261857 1.119968 6.650131 7.752150 7.143186 2.183344 9.044708 8.523220 9.387174 2.644981 3.033600 4.474769 4.669203 2.555721 0.000000 5.082468 7.779602 2.102117 2.732245 4.099929 5.144625 1.107775 6.547105 7.717413 6.971588 2.176115 8.998733 8.361108 9.283458 3.189946 2.471722 4.683918 4.180849 2.970315 1.784006 0.000000 3.965374 4.606319 4.590222 4.046996 2.536736 2.726024 6.055970 2.174392 3.431822 1.093820 6.867764 3.897730 2.157830 3.420456 4.654350 4.547336 2.356794 2.221473 4.506244 6.591894 6.354782 0.000000 6.831605 9.350418 2.731260 4.135547 5.040625 6.463239 2.182870 7.603806 8.960050 7.570619 1.104213 10.055907 8.833545 10.004289 4.769446 4.347574 5.232075 4.813571 2.945330 3.104511 2.526365 6.678512 0.000000 6.938243 9.321044 2.783268 4.162023 5.133042 6.559261 2.196095 7.691696 8.991001 7.722768 1.107508 10.095737 8.979347 10.095391 4.430030 4.699061 5.038520 5.239374 2.513318 2.552614 3.105723 6.895648 1.789802 0.000000 7.331645 9.930779 3.448608 4.666044 5.912899 7.206958 2.189884 8.506066 9.761387 8.705606 1.104952 10.971668 10.036804 11.098495 4.946657 4.812047 6.118909 5.964547 3.685822 2.511863 2.520561 7.926116 1.794980 1.785770 0.000000 5.070370 2.671795 8.504963 7.287029 6.049531 4.755357 9.767229 3.466413 2.179610 3.902440 10.991418 1.098476 3.438563 2.175122 7.293431 7.476368 6.090222 6.357901 8.572317 9.903851 9.894659 4.996199 11.069443 11.077655 11.919424 0.000000 5.832608 5.325724 7.051947 6.487869 4.954461 4.712130 8.526179 3.469106 3.930776 2.175422 9.265197 3.436795 1.094350 2.183373 6.979461 6.954577 4.642334 4.676439 6.866893 9.037280 8.835809 2.484873 9.017747 9.204334 10.343480 4.346299 0.000000 6.248548 4.607483 8.695926 7.786800 6.305849 5.463603 10.117396 3.960505 3.445407 3.432482 11.092740 2.169745 2.184231 1.095333 8.040257 8.132660 6.121278 6.305816 8.603314 10.453983 10.349924 4.329530 10.985248 11.077063 12.125571 2.498403 2.523781 0.000000 3.681181 0.992072 7.674447 6.274143 5.412354 3.915416 8.717943 3.270687 1.970794 4.408561 10.104447 2.468879 4.663214 3.870497 6.063877 6.311245 5.677500 5.972726 7.893688 8.681102 8.750767 5.381918 10.341506 10.287953 10.905667 2.266236 5.740583 4.571014 0.000000 1.6868951 0.2522316 0.2218708 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= 167 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5784 LenP2D= 19126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.193599858420 -632.300384963095 -0.106785104674 -632.397224699183 -0.096839736088 -630.283310884724 2.113913814458 -632.262026504279 -1.978715619555 -632.495038506805 -0.233012002526 -632.506367073884 -0.011328567079 -632.507643654534 -0.001276580650 -632.507908628533 -0.000264973999 -632.507914659266 -0.000006030733 -632.507994200008 -0.000079540742 -632.507993436296 0.000000763712 -632.507994507482 -0.000001071186 -632.507994508335 -0.000000000853 -632.507994528490 -0.000000020156 -632.507994531026 -0.000000002535 -632.507994531061 -0.000000000035 -632.507994531068 -0.000000000008 -632.507994531 18 6.303049351941e+02 -3.164211847021e+03 1.057049911322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06520207e+00 -8.13046523e-01 -1.04441041e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007737709 0.025837377 0.009572365 0.018126518 0.016869054 0.000487110 -0.003582921 -0.001775864 0.013482056 -0.010094556 0.000851727 0.008715952 -0.009262723 0.002094876 -0.005621126 0.022736052 -0.002202489 0.000171107 0.009878311 -0.006902039 0.001017957 0.015086264 -0.006543407 0.001964768 -0.014759744 0.000317470 -0.000363081 -0.007697373 -0.013612405 -0.001578466 0.008285680 -0.000460879 0.000314092 -0.012588746 -0.006656812 -0.002975360 0.000267090 -0.015528489 0.004615596 -0.009518796 -0.000536871 -0.003178443 -0.005103186 0.010175993 -0.009602884 0.001254097 0.003356363 0.002742482 -0.001510505 -0.008393003 -0.002309102 0.004274710 -0.005468242 0.005326245 -0.000207692 -0.010118835 -0.005026256 0.001156383 0.011327745 -0.011242029 -0.002730268 0.004713572 0.004882747 0.006495577 -0.000092097 0.001312667 -0.000815449 -0.002762028 0.004813121 -0.000455922 -0.005639615 -0.005194552 0.006827620 0.002400277 -0.002469974 -0.004822143 0.005836264 -0.002857338 -0.001334067 -0.005821859 0.001215621 -0.005807940 -0.001907692 -0.001524368 -0.011833982 0.010641909 -0.006690906 0.025837377 0.007914349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.521077007346 -632.521085863320 -0.000008855975 -632.521085843397 0.000000019924 -632.521085886399 -0.000000043002 -632.521085890059 -0.000000003660 -632.521085891531 -0.000000001473 -632.521085891632 -0.000000000101 -632.521085891645 -0.000000000013 -632.521085892 8 6.293625847215e+02 -3.134060045159e+03 1.042613335622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V V V V V V V V V -18.801340 -18.742319 -13.970977 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85912 0.97875 0.87065 1.35365 1.06528 0.94050 0.43330 0.21171 0.34670 1.13235 0.85935 0.95552 0.89862 1.13414 1.02694 1.28377 0.32390 0.26756 0.49858 1.15939 0.83098 0.83582 0.76393 0.89681 0.98988 1.14822 0.08183 0.22914 0.34664 1.17432 0.81423 0.72975 0.63480 0.81250 0.86604 0.95065 0.03570 0.09521 0.27421 1.17425 0.81410 0.72390 0.65117 0.86824 0.89750 0.91899 0.10104 0.17721 0.19721 1.17464 0.81378 0.78829 0.36423 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20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.192218 -0.380727 -0.282637 -0.387411 -0.523608 0.127404 -0.319866 0.191375 0.180754 -0.304748 -0.692299 -0.406317 -0.284045 -0.195478 0.201055 0.233908 0.221717 0.248842 0.234885 0.179347 0.213230 0.252893 0.230900 0.200649 0.212182 0.219217 0.233215 0.233068 0.354712 0.00000 -1.06050403e+00 -9.57113694e-01 -5.62024394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6955 -2.4327 -1.4285 3.9019 -61.1220 -84.8336 -85.5165 -3.1302 -0.8766 -0.9986 16.0354 -7.6762 -8.3592 -3.1302 -0.8766 -0.9986 -115.8556 -15.7162 21.0032 -44.2660 34.1165 -15.3000 -2.5433 4.0997 3.8196 14.9640 -4920.6899 -771.8614 -141.2349 -9.2039 50.8792 14.9139 8.4477 22.0287 31.3269 -934.2018 -971.8098 -155.9974 -1.7491 14.1491 -3.3030 0 -632.5210859 9.178E-9 8.056E-6 11.9219241,-5.7070839,-6.2148402,-2.3272393,-0.6516985,-0.7424249 C01 [X(C11H15N1O2)] -1.060504 -0.9571137 -0.5620244 @ 0.000006135 0.000011311 -0.000001754 -0.000003289 -0.000020597 -0.000002941 0.000016730 0.000003196 0.000001697 -0.000016468 -0.000001893 -0.000008762 0.000015247 0.000005090 0.000019681 -0.000001204 -0.000002744 -0.000008637 -0.000020850 0.000001077 -0.000000636 0.000003608 -0.000020624 0.000003990 0.000004631 0.000041191 -0.000001080 0.000004115 0.000014491 -0.000003889 0.000003142 -0.000010252 0.000004536 -0.000001293 -0.000010354 -0.000002120 -0.000006072 -0.000005196 0.000004899 -0.000003737 0.000003359 -0.000001311 0.000000675 0.000002769 0.000001156 0.000006182 0.000001419 0.000001029 -0.000005803 -0.000009374 -0.000005042 -0.000002458 -0.000001599 -0.000006056 -0.000004247 -0.000001909 0.000000985 0.000006771 0.000000910 -0.000002706 -0.000000120 0.000000499 0.000000252 0.000001399 -0.000001989 0.000003160 0.000000826 -0.000000507 0.000004214 -0.000003152 -0.000003437 0.000001765 -0.000000237 0.000002611 -0.000000505 -0.000002104 0.000002311 -0.000002554 0.000002165 0.000000120 0.000003816 -0.000001540 0.000001208 0.000000831 0.000000949 -0.000001085 -0.000004019 178.12319999999994 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000090397 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14236.inp" -scrdir="/scratch/" chk=000090397-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 000090397 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 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 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| 0.000146 0.000034 0.046586 0.010843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.881021e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.5630583254 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723022 0.000000 4.246903 6.688877 0.000000 2.786280 5.289926 1.480742 0.000000 2.430482 4.435885 2.473085 1.537340 0.000000 1.264248 2.931016 3.853368 2.559909 1.538595 0.000000 5.150207 7.741884 1.481325 2.487625 3.825948 5.040282 0.000000 2.429266 2.440114 5.073704 3.941307 2.602370 1.503916 6.383703 0.000000 2.977271 1.395145 6.366999 5.115668 3.930630 2.578871 7.599928 1.432843 0.000000 3.684039 3.717475 5.286626 4.480122 2.952932 2.537134 6.720200 1.424949 2.438573 0.000000 6.587441 9.122500 2.488105 3.838012 4.955387 6.326790 1.537907 7.557684 8.853778 7.676064 0.000000 4.385423 2.440160 7.535844 6.383644 5.068303 3.872384 8.843871 2.476480 1.419468 2.803981 10.017378 0.000000 4.893502 4.231391 6.643735 5.883433 4.353691 3.847246 8.094500 2.483327 2.836453 1.407471 8.986919 2.442433 0.000000 5.172624 3.728356 7.658097 6.708416 5.242141 4.368338 9.063334 2.865210 2.456573 2.435094 10.080408 1.407411 1.414669 0.000000 2.765163 5.122319 2.182026 1.116822 2.182275 2.798083 2.828528 4.179856 5.162180 4.919701 4.234055 6.480100 6.286420 6.960332 0.000000 2.639324 5.337916 2.109589 1.105041 2.166594 2.775966 2.696190 4.232039 5.305758 4.902748 4.129884 6.623489 6.300820 7.046635 1.774130 0.000000 3.203814 4.754821 2.746509 2.189317 1.109663 2.176311 4.162415 2.798801 4.106985 2.854104 5.102026 5.087812 4.144943 5.109041 2.557631 3.094419 0.000000 3.104352 5.017091 2.654950 2.155809 1.109074 2.180571 4.028977 2.931590 4.332581 2.898531 4.973949 5.323225 4.237164 5.289434 3.085893 2.503717 1.773197 0.000000 4.725138 6.929708 1.031606 2.090150 2.694112 4.151040 2.082386 5.197072 6.505360 5.254423 2.649798 7.584468 6.539910 7.604351 2.533364 2.983722 2.529910 2.956107 0.000000 5.214746 7.738113 2.172807 2.766203 4.215184 5.261857 1.119968 6.650131 7.752150 7.143186 2.183344 9.044708 8.523220 9.387174 2.644981 3.033600 4.474769 4.669203 2.555721 0.000000 5.082468 7.779601 2.102117 2.732246 4.099930 5.144626 1.107775 6.547105 7.717414 6.971589 2.176115 8.998733 8.361108 9.283458 3.189946 2.471722 4.683919 4.180850 2.970316 1.784007 0.000000 3.965374 4.606318 4.590222 4.046997 2.536735 2.726024 6.055969 2.174392 3.431821 1.093820 6.867764 3.897730 2.157830 3.420456 4.654350 4.547336 2.356793 2.221472 4.506244 6.591894 6.354782 0.000000 6.831605 9.350418 2.731260 4.135547 5.040625 6.463239 2.182870 7.603806 8.960050 7.570619 1.104213 10.055906 8.833545 10.004289 4.769446 4.347574 5.232076 4.813572 2.945329 3.104511 2.526365 6.678512 0.000000 6.938242 9.321043 2.783268 4.162022 5.133042 6.559261 2.196095 7.691696 8.991001 7.722768 1.107508 10.095736 8.979347 10.095391 4.430030 4.699060 5.038521 5.239374 2.513318 2.552614 3.105723 6.895648 1.789801 0.000000 7.331645 9.930778 3.448608 4.666044 5.912899 7.206958 2.189884 8.506065 9.761387 8.705606 1.104952 10.971667 10.036804 11.098494 4.946657 4.812047 6.118909 5.964548 3.685821 2.511864 2.520561 7.926116 1.794979 1.785769 0.000000 5.070370 2.671795 8.504963 7.287029 6.049531 4.755357 9.767229 3.466413 2.179609 3.902439 10.991417 1.098476 3.438563 2.175121 7.293431 7.476368 6.090222 6.357901 8.572317 9.903851 9.894660 4.996199 11.069443 11.077655 11.919424 0.000000 5.832608 5.325723 7.051947 6.487870 4.954460 4.712130 8.526179 3.469106 3.930776 2.175422 9.265196 3.436796 1.094350 2.183373 6.979461 6.954576 4.642333 4.676438 6.866893 9.037280 8.835809 2.484872 9.017747 9.204334 10.343479 4.346299 0.000000 6.248548 4.607483 8.695925 7.786801 6.305848 5.463603 10.117395 3.960505 3.445406 3.432482 11.092739 2.169746 2.184231 1.095333 8.040257 8.132660 6.121277 6.305815 8.603314 10.453983 10.349925 4.329530 10.985248 11.077063 12.125571 2.498403 2.523782 0.000000 3.681182 0.992073 7.674447 6.274143 5.412353 3.915416 8.717942 3.270687 1.970795 4.408561 10.104447 2.468879 4.663214 3.870497 6.063877 6.311245 5.677499 5.972725 7.893688 8.681102 8.750767 5.381918 10.341506 10.287952 10.905667 2.266237 5.740584 4.571014 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,7,13,14,10,12,5,4,8,9,6,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s6;s2s8;s8;s7;s9;s10;s12s13;s4;s4;s5;s5;s3;s7;s7;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6868953 0.2522316 0.2218708 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= 6555 NPrTT= 33235 LenC2= 5784 LenP2D= 19126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.220594122078 -632.320044639549 -0.099450517471 -632.405297768852 -0.085253129303 -630.337162882042 2.068134886810 -632.269839800250 -1.932676918208 -632.505248458737 -0.235408658487 -632.518400830154 -0.013152371418 -632.520657375141 -0.002256544987 -632.520986281461 -0.000328906320 -632.520994639983 -0.000008358522 -632.521061746846 -0.000067106864 -632.521060627163 0.000001119684 -632.521062201191 -0.000001574029 -632.521062197924 0.000000003267 -632.521062213572 -0.000000015648 -632.521062214227 -0.000000000655 -632.521062214272 -0.000000000045 -632.521062214278 -0.000000000006 -632.521062214293 -0.000000000015 -632.521062214 19 6.293627885628e+02 -3.134060527948e+03 1.042613618846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148992. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 3.03D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 9.25D+01 2.08D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 3.62D-01 5.68D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 1.40D-04 1.12D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.98D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.53D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 3.95D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.217 -7.078 142.496 5.490 0.967 74.884 287.202 -22.762 311.217 15.775 -0.212 121.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1198.600S 2017-06-16T20:37:59.000+02:00 -18.80134 -18.74232 -13.97097 -9.98660 -9.98291 -9.92675 -9.92601 -9.92292 -9.92254 -9.91517 -9.91084 -9.90902 -9.89900 -9.87912 -0.98424 -0.93807 -0.81221 -0.78961 -0.71272 -0.68942 -0.68461 -0.64892 -0.58817 -0.57868 -0.54718 -0.53713 -0.50569 -0.49017 -0.44211 -0.43331 -0.42821 -0.41399 -0.40105 -0.39844 -0.38409 -0.37694 -0.36953 -0.36246 -0.34078 -0.33327 -0.32990 -0.31447 -0.30901 -0.30733 -0.30294 -0.29936 -0.29720 -0.28822 -0.24124 -0.21014 -0.18808 -0.15983 -0.08872 -0.04312 -0.00942 0.02673 0.07270 0.07774 0.09710 0.10034 0.10400 0.11908 0.12046 0.12751 0.13342 0.14093 0.16094 0.16583 0.16923 0.17608 0.18326 0.18798 0.19207 0.19965 0.20210 0.21281 0.22277 0.22813 0.23518 0.24257 0.25160 0.26056 0.26283 0.27753 0.27984 0.29648 0.29940 0.30556 0.32108 0.32682 0.33249 0.34231 0.34708 0.35430 0.36012 0.37356 0.37574 0.38119 0.38256 0.39325 0.40200 0.42534 0.44165 0.44922 0.45076 0.46544 0.47345 0.49227 0.50310 0.50433 0.52743 0.56263 0.56755 0.58776 0.60948 0.62015 0.65236 0.69054 0.69448 0.70943 0.71884 0.72550 0.76317 0.79083 0.81589 0.84278 0.85905 0.87409 0.88879 0.91403 0.92974 0.94903 0.96192 0.96729 0.97879 0.99139 1.01560 1.04098 1.06898 1.07600 1.09303 1.11837 1.12006 1.13845 1.14301 1.15733 1.19124 1.19856 1.23385 1.25363 1.33289 1.40227 1.45644 1.56241 1.68132 1.72144 22.29137 22.50634 22.53316 22.55679 22.57319 22.60471 22.63558 22.65115 22.67867 22.69263 22.76340 31.52072 41.51188 41.55656 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.192260 -0.380758 -0.282584 -0.387483 -0.523734 0.127525 -0.319853 0.191570 0.180790 -0.304906 -0.692340 -0.406369 -0.284067 -0.195477 0.201068 0.233929 0.221739 0.248865 0.234878 0.179342 0.213228 0.252908 0.230907 0.200660 0.212189 0.219240 0.233221 0.233056 0.354715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.192260 -0.026044 -0.047705 0.047514 -0.053130 0.127525 0.072717 0.191570 0.180790 -0.051998 -0.048584 -0.187129 -0.050845 0.037579 0.00000 1.02891313e+00 -9.36585487e-01 6.48523799e-01 1.87216814e+02 -7.07777468e+00 1.42495502e+02 5.49030117e+00 9.66783691e-01 7.48840294e+01 -6.1631 -4.0455 -0.0009 -0.0007 -0.0004 7.6972 17.4719 47.7870 54.4510 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 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