Gaussian 09 GINC-KIMIK2025 CBGUSER 000081103 EM64L-G09RevD.01 11-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 162.12379999999996 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26146.inp" -scrdir="/scratch/" chk=000081103.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 000081103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 8 23 4 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 1.2298 1.3917 1.4162 1.0162 1.5403 1.5368 1.5368 1.5488 1.095 1.0961 1.0963 1.0949 1.0962 1.096 1.0961 1.0957 1.0961 1.3845 1.3844 1.3948 1.0863 1.3949 1.0794 1.3949 1.0862 1.3948 1.0862 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 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 7 7 8 4 4 4 5 5 6 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 23 23 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 3 3 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 127.7323 117.9512 114.3165 108.389 108.386 109.4055 110.2115 110.2009 110.2015 112.4996 111.0921 110.8364 107.1561 107.2026 107.8259 112.6158 110.6831 111.0387 107.2555 107.2533 107.7704 111.3184 111.358 111.0449 107.7992 107.4617 107.6745 125.9102 120.9367 113.1531 119.2422 119.2587 121.4992 119.2485 121.3431 119.4084 119.2517 125.427 115.3213 120.0076 120.0056 119.9868 120.0014 120.0807 119.9179 119.9916 120.0043 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 7 7 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 3 1 3 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 0.0579 -179.9954 -179.9337 0.0131 -179.9572 0.0695 0.0346 -179.9387 54.701 -65.4294 174.7118 174.3155 54.1851 -65.6738 -65.4923 174.3773 54.5184 -54.9891 -175.039 65.3081 -173.4521 66.498 -53.1548 64.7071 -55.3429 -174.9957 60.6579 -59.6696 -179.6536 179.1228 58.7953 -61.1888 -59.0367 -179.3642 60.6517 -120.0547 59.9956 120.867 -59.0827 -0.9798 179.0705 -179.9755 0.0174 -0.0028 179.9901 179.9708 -0.0004 -0.0019 -179.9732 0.0013 -179.9977 -179.9917 0.0092 0.0081 -179.9934 179.9821 -0.0193 0.0048 179.9988 -179.9962 -0.0022 -0.0095 179.9965 179.992 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5492 LenP2D= 18744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.18D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00258 0.00274 0.00285 0.01472 0.01629 0.01798 0.02031 0.02157 0.02157 0.02157 0.02157 0.02184 0.02219 0.02231 0.02279 0.03851 0.04822 0.05274 0.05296 0.05397 0.05498 0.05564 0.05572 0.05594 0.05719 0.12317 0.15022 0.15182 0.15675 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16031 0.16099 0.16107 0.16329 0.21875 0.21991 0.22979 0.23614 0.24138 0.24701 0.27704 0.28626 0.28939 0.30398 0.33967 0.34103 0.34113 0.34118 0.34123 0.34148 0.34153 0.34269 0.34400 0.35148 0.35251 0.35259 0.35282 0.35511 0.38638 0.41997 0.42497 0.44991 0.45200 0.45924 0.46388 0.47397 0.48661 0.55162 0.82764 RFO step: Lambda=-1.19344454D-07. 1 2 3 0.00232339 0.00000209 0.00000000 0.00000136 0.00000029 0.00000029 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 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 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 2.39378 2.63970 2.69264 1.93230 2.94318 2.94266 2.92335 2.94819 2.09149 2.08931 2.08774 2.09158 2.08773 2.08936 2.08434 2.08938 2.08445 2.68786 2.68600 2.66229 2.07541 2.66813 2.06159 2.67349 2.07052 2.67103 2.07097 2.06942 2.25569 2.02294 2.00456 1.92097 1.90758 1.91800 1.90734 1.91983 1.88975 1.97038 1.91238 1.93667 1.87333 1.88257 1.88556 1.97089 1.93695 1.91210 1.88264 1.87271 1.88554 1.93778 1.91488 1.93761 1.90070 1.87135 1.90046 2.14423 2.14240 1.99656 2.04526 2.15131 2.08661 2.10191 2.09181 2.08947 2.08161 2.08131 2.12027 2.09890 2.08618 2.09810 2.11776 2.07377 2.09165 2.07958 2.10036 2.10324 0.00044 -3.14013 -3.14126 0.00135 3.14079 -0.00078 -0.00070 3.14091 0.98508 -1.10169 3.10082 3.07989 0.99312 -1.08755 -1.13182 3.06460 0.98392 -0.98434 -3.10075 1.10179 -3.07930 1.08748 -0.99317 1.13146 -0.98495 -3.06560 1.05108 -1.05072 3.13105 -3.12893 1.05245 -1.04896 -1.03789 -3.13969 1.04208 -2.07618 1.06440 2.08943 -1.05318 0.00624 -3.13637 -3.14153 0.00001 0.00004 3.14158 3.14154 -0.00009 -0.00004 3.14152 -0.00002 3.14153 -3.14156 -0.00001 0.00001 3.14156 -3.14155 0.00001 -0.00001 3.14158 -3.14156 0.00004 0.00002 -3.14158 -3.14154 0.00005 0.00001 0.00000 0.00006 0.00002 0.00001 0.00009 -0.00003 -0.00002 0.00006 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00007 0.00002 0.00006 0.00003 0.00004 0.00002 0.00010 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00012 0.00006 0.00003 0.00001 -0.00003 -0.00006 0.00038 0.00008 0.00008 0.00005 0.00008 0.00006 0.00007 0.00005 0.00009 0.00006 0.00009 0.00000 0.00007 0.00006 0.00015 0.00006 0.00009 0.00005 0.00010 0.00004 0.00005 -0.00009 0.00001 0.00008 0.00007 0.00008 -0.00010 0.00008 0.00013 -0.00026 -0.00002 -0.00011 -0.00005 0.00009 0.00004 0.00005 0.00006 0.00005 -0.00008 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00004 0.00000 -0.00007 -0.00002 -0.00004 0.00013 -0.00009 -0.00005 0.00002 0.00003 0.00000 0.00006 -0.00006 -0.00003 0.00014 -0.00011 0.00002 -0.00010 0.00008 0.00003 -0.00009 0.00006 -0.00004 0.00001 0.00003 -0.00013 0.00007 -0.00014 0.00006 0.00009 0.00010 0.00010 0.00011 0.00136 0.00133 0.00137 0.00155 0.00152 0.00156 0.00122 0.00119 0.00123 -0.00072 -0.00081 -0.00075 -0.00091 -0.00100 -0.00094 -0.00071 -0.00080 -0.00075 -0.00001 -0.00005 -0.00007 0.00017 0.00014 0.00011 0.00021 0.00018 0.00016 0.00024 0.00004 0.00014 -0.00006 0.00012 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00013 0.00009 0.00002 0.00004 0.00028 -0.00005 -0.00045 0.00006 -0.00004 0.00004 -0.00001 0.00003 -0.00006 0.00002 -0.00004 0.00000 -0.00013 0.00004 0.00008 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00011 -0.00002 0.00002 0.00007 -0.00001 -0.00006 -0.00001 -0.00015 0.00009 -0.00007 -0.00001 0.00015 -0.00001 0.00005 0.00016 -0.00011 0.00001 -0.00012 -0.00011 0.00005 0.00013 0.00002 -0.00001 -0.00009 0.00002 -0.00018 0.00004 0.00002 0.00004 0.00007 0.00004 -0.00012 0.00008 0.00011 -0.00019 0.00008 -0.00003 0.00005 -0.00002 0.00000 0.00018 -0.00018 -0.00002 0.00011 -0.00009 -0.00009 0.00018 -0.00009 0.00006 -0.00005 -0.00002 0.00034 -0.00051 0.00025 -0.00061 -0.00022 -0.00026 -0.00013 -0.00016 0.00081 0.00092 0.00093 0.00062 0.00073 0.00074 0.00077 0.00088 0.00089 -0.00010 -0.00008 -0.00009 0.00014 0.00015 0.00014 0.00000 0.00001 0.00001 -0.00052 -0.00044 -0.00043 -0.00067 -0.00059 -0.00058 -0.00063 -0.00055 -0.00054 -0.00368 -0.00283 -0.00372 -0.00286 -0.00372 -0.00287 -0.00004 -0.00005 -0.00001 -0.00001 0.00004 0.00007 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00015 0.00005 0.00005 0.00026 -0.00011 -0.00007 0.00014 0.00005 0.00009 0.00007 0.00009 0.00001 0.00006 0.00005 0.00006 -0.00004 0.00005 0.00014 0.00005 0.00014 0.00007 0.00007 0.00003 0.00020 0.00002 0.00006 -0.00002 0.00000 0.00002 0.00006 -0.00007 -0.00001 0.00002 0.00012 -0.00011 -0.00003 -0.00006 0.00011 -0.00001 0.00005 -0.00007 -0.00005 0.00010 0.00005 0.00003 -0.00002 -0.00012 0.00003 -0.00014 0.00009 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00017 0.00010 -0.00003 0.00010 -0.00007 -0.00002 0.00032 -0.00029 0.00000 0.00002 -0.00001 -0.00006 0.00009 -0.00003 0.00002 -0.00004 0.00001 0.00021 -0.00044 0.00010 -0.00055 -0.00013 -0.00016 -0.00002 -0.00005 0.00217 0.00225 0.00230 0.00218 0.00225 0.00230 0.00199 0.00207 0.00212 -0.00082 -0.00089 -0.00084 -0.00077 -0.00085 -0.00080 -0.00071 -0.00079 -0.00074 -0.00053 -0.00048 -0.00050 -0.00050 -0.00045 -0.00047 -0.00042 -0.00037 -0.00038 -0.00344 -0.00279 -0.00358 -0.00293 -0.00360 -0.00295 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00007 0.00002 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 2.39375 2.63970 2.69279 1.93234 2.94323 2.94291 2.92324 2.94812 2.09163 2.08936 2.08783 2.09165 2.08782 2.08937 2.08440 2.08943 2.08451 2.68783 2.68605 2.66244 2.07546 2.66827 2.06166 2.67355 2.07056 2.67123 2.07099 2.06948 2.25566 2.02294 2.00458 1.92103 1.90751 1.91799 1.90735 1.91995 1.88964 1.97034 1.91232 1.93678 1.87332 1.88262 1.88550 1.97084 1.93705 1.91216 1.88267 1.87269 1.88542 1.93781 1.91473 1.93770 1.90072 1.87131 1.90051 2.14423 2.14241 1.99654 2.04532 2.15115 2.08671 2.10187 2.09191 2.08940 2.08159 2.08163 2.11997 2.09890 2.08620 2.09809 2.11770 2.07386 2.09162 2.07960 2.10033 2.10326 0.00065 -3.14057 -3.14115 0.00081 3.14066 -0.00095 -0.00072 3.14086 0.98725 -1.09944 3.10311 3.08207 0.99538 -1.08525 -1.12983 3.06667 0.98604 -0.98516 -3.10164 1.10095 -3.08008 1.08663 -0.99397 1.13074 -0.98574 -3.06633 1.05055 -1.05121 3.13055 -3.12943 1.05199 -1.04943 -1.03830 -3.14006 1.04170 -2.07962 1.06161 2.08585 -1.05611 0.00264 -3.13932 -3.14157 -0.00003 0.00004 3.14157 3.14158 -0.00002 -0.00002 3.14156 -0.00002 3.14155 -3.14155 0.00001 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00002 -3.14157 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.008664 0.002323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.706898e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 8 23 4 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 1.2667 1.3969 1.4249 1.0225 1.5575 1.5572 1.547 1.5601 1.1068 1.1056 1.1048 1.1068 1.1048 1.1056 1.103 1.1057 1.103 1.4224 1.4214 1.4088 1.0983 1.4119 1.0909 1.4147 1.0957 1.4134 1.0959 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 8 4 4 4 5 5 6 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 23 23 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 3 3 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 129.2414 115.906 114.8526 110.0638 109.2963 109.8934 109.2825 109.9984 108.2748 112.8944 109.5714 110.9628 107.3338 107.8631 108.0347 112.9236 110.9793 109.5555 107.8676 107.2986 108.0333 111.0264 109.7143 111.0168 108.9018 107.2205 108.8884 122.8553 122.7503 114.3944 117.1848 123.2611 119.5541 120.4303 119.8519 119.7178 119.2675 119.2502 121.4823 120.2582 119.5296 120.2123 121.339 118.8181 119.843 119.1509 120.342 120.5071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 7 7 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 3 1 3 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 0.0252 -179.9165 -179.9809 0.0775 179.9541 -0.0449 -0.0399 179.9611 56.441 -63.1222 177.6637 176.465 56.9018 -62.3123 -64.8483 175.5885 56.3745 -56.3988 -177.6598 63.1279 -176.4312 62.3078 -56.9045 64.8277 -56.4334 -175.6457 60.2227 -60.202 179.3962 -179.2746 60.3007 -60.1011 -59.4665 -179.8912 59.707 -118.9563 60.9854 119.7153 -60.343 0.3573 -179.701 -179.9966 0.0004 0.0024 179.9994 179.9969 -0.0052 -0.0021 179.9958 -0.001 179.9965 -179.9979 -0.0005 0.0003 179.9983 -179.9976 0.0004 -0.0008 179.9995 -179.9982 0.0021 0.0011 -179.9992 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336030 0.000000 2.422732 2.455786 0.000000 3.465512 2.947814 1.540345 0.000000 3.479548 2.953087 1.536793 2.495584 0.000000 2.739346 3.782583 1.536786 2.495530 2.520978 0.000000 1.229789 1.391742 1.548822 2.521276 2.530696 2.530699 0.000000 2.982304 1.416223 3.833365 4.270611 4.279149 5.045258 2.520923 0.000000 4.349754 2.416202 4.839835 5.038086 5.042328 6.198294 3.741495 1.384459 0.000000 2.811039 2.416393 4.471240 5.095485 5.109796 5.374896 2.946531 1.384445 2.415848 0.000000 5.302278 3.690710 6.145324 6.371270 6.378064 7.430046 4.915118 2.397766 1.394819 2.789558 0.000000 4.134823 3.690952 5.859552 6.416843 6.431662 6.758536 4.340819 2.397879 2.789669 1.394918 2.415832 0.000000 5.215702 4.185082 6.574321 6.963587 6.975080 7.670515 5.155733 2.768859 2.416035 2.415993 1.394870 1.394810 0.000000 3.953019 2.716527 2.205151 1.095028 2.723828 3.472775 2.837610 3.932640 4.424748 4.982521 5.774825 6.212627 6.546703 0.000000 4.363250 3.982229 2.188417 1.096065 2.790460 2.698368 3.486073 5.333570 6.045080 6.174572 7.399189 7.505443 8.040163 1.763099 0.000000 3.406632 3.226439 2.185349 1.096263 3.461891 2.788871 2.724651 4.369135 5.206812 5.010667 6.439328 6.281859 6.902326 1.763786 1.771670 0.000000 3.963626 2.720693 2.203301 2.726680 1.094865 3.491604 2.844693 3.939787 4.427720 4.994662 5.780192 6.225276 6.556417 2.495652 3.115863 3.728017 0.000000 3.431953 3.238516 2.180213 3.461586 1.096177 2.824620 2.741312 4.387920 5.218962 5.039496 6.456100 6.312049 6.927101 3.726877 3.811706 4.320410 1.764185 0.000000 4.374886 3.985383 2.184579 2.787784 1.096031 2.722955 3.492634 5.340041 6.047860 6.186661 7.404568 7.518486 8.050140 3.109321 2.635809 3.810708 1.764043 1.770948 0.000000 2.690714 4.077878 2.188142 2.752880 3.485628 1.096112 2.780236 5.214127 6.430657 5.371860 7.586804 6.713009 7.708240 3.791538 3.031708 2.596490 4.352850 3.825352 3.744258 0.000000 3.829213 4.624179 2.188304 2.745167 2.771488 1.095670 3.496359 5.962223 7.024166 6.406233 8.312540 7.797499 8.650508 3.738615 2.488877 3.160789 3.759393 3.195753 2.519100 1.770929 0.000000 2.697965 4.091660 2.184689 3.465807 2.786123 1.096080 2.789101 5.231477 6.448896 5.389991 7.606835 6.732712 7.728916 4.343163 3.722626 3.792684 3.822798 2.646760 3.061049 1.767447 1.769497 0.000000 3.207949 1.016214 2.532359 2.696247 2.693095 4.036550 2.072551 2.055146 2.526770 3.295485 3.915983 4.451010 4.695686 2.145508 3.627191 3.199460 2.140899 3.198950 3.623309 4.463719 4.691019 4.476058 0.000000 4.891931 2.659238 4.847119 4.852597 4.851177 6.320014 4.050509 2.159028 1.086313 3.404243 2.147936 3.875939 3.396424 4.057968 5.759458 5.159122 4.055036 5.162001 5.756974 6.652903 7.017405 6.669747 2.327867 0.000000 2.138905 2.725674 4.245616 5.032833 5.050210 4.863192 2.708900 2.194157 3.422829 1.079417 3.866381 2.097354 3.360245 5.152870 6.074850 4.869367 5.167363 4.903067 6.089897 4.755112 5.942548 4.771640 3.724450 4.338491 0.000000 6.339889 4.567471 6.992561 7.106339 7.110799 8.346430 5.864696 3.384009 2.154188 3.875720 1.086162 3.400062 2.154033 6.393598 8.088969 7.214225 6.396641 7.227213 8.092207 8.540848 9.177925 8.561128 4.613857 2.471413 4.952321 0.000000 4.539635 4.568498 6.542649 7.179723 7.196998 7.261689 4.994937 3.384604 3.875833 2.155077 3.399610 1.086165 2.153249 7.086756 8.262090 6.963742 7.101473 6.998104 8.277789 7.123037 8.336315 7.142455 5.408872 4.962097 2.401253 4.296297 0.000000 6.210661 5.271158 7.654943 8.033996 8.046087 8.724550 6.221111 3.854935 3.400246 3.400238 2.154148 2.154093 1.086076 7.602042 9.112035 7.939054 7.612241 7.964995 9.122809 8.731894 9.717350 8.753245 5.764397 4.291700 4.244848 2.480842 2.479650 0.000000 2.0095488 0.4111853 0.3687303 -9.90507 -9.90393 -9.89745 -9.89530 -9.89191 -9.89123 -9.88820 -9.87591 -0.96956 -0.86996 -0.78164 -0.74911 -0.68390 -0.67877 -0.63064 -0.61981 -0.59041 -0.56557 -0.53400 -0.50715 -0.48742 -0.44031 -0.43047 -0.40991 -0.40364 -0.39633 -0.38639 -0.38118 -0.37862 -0.36346 -0.34913 -0.34259 -0.32738 -0.32173 -0.31913 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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 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 -18.73749 -14.03671 -9.99965 -9.94779 -9.92253 -9.90507 -9.90393 -9.89745 -9.89530 -9.89191 -9.89123 -9.88820 -9.87591 -0.96956 -0.86996 -0.78164 -0.74911 -0.68390 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AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340042 0.000000 2.485315 2.487038 0.000000 3.534568 3.011444 1.557462 0.000000 3.541001 3.007347 1.557187 2.552364 0.000000 2.760158 3.793315 1.546970 2.532027 2.531585 0.000000 1.266732 1.396871 1.560115 2.552105 2.553520 2.518070 0.000000 2.985726 1.424886 3.877033 4.341869 4.339644 5.064008 2.549459 0.000000 4.384025 2.430069 4.872439 5.089960 5.084764 6.223383 3.776337 1.422357 0.000000 2.913777 2.504427 4.623934 5.260071 5.261736 5.498348 3.089932 1.421369 2.457188 0.000000 5.384974 3.732060 6.212938 6.446800 6.442960 7.495001 4.994212 2.457183 1.408825 2.837079 0.000000 4.278059 3.773825 6.018453 6.578275 6.579820 6.907159 4.496582 2.444593 2.813212 1.411913 2.438744 0.000000 5.351521 4.265404 6.707617 7.099732 7.098834 7.799362 5.294824 2.842125 2.448461 2.463174 1.414748 1.413448 0.000000 4.022160 2.790056 2.234239 1.106771 2.809259 3.519825 2.874906 4.007926 4.469148 5.134994 5.829845 6.347886 6.655945 0.000000 4.434686 4.042585 2.191281 1.105614 2.812218 2.739466 3.511399 5.405175 6.094563 6.342561 7.470878 7.671146 8.176419 1.782267 0.000000 3.481202 3.318447 2.208485 1.104783 3.521940 2.804850 2.776401 4.475594 5.307131 5.204666 6.569221 6.484546 7.088716 1.787632 1.788643 0.000000 4.028708 2.786376 2.234393 2.809324 1.106818 3.519708 2.876949 4.006331 4.463852 5.137652 5.826268 6.350433 6.655818 2.612136 3.165050 3.826518 0.000000 3.492810 3.312239 2.208447 3.522118 1.104779 2.804547 2.778966 4.472043 5.298624 5.207787 6.562805 6.487435 7.087294 3.826414 3.831230 4.381877 1.787717 0.000000 4.439787 4.039417 2.190852 2.811970 1.105640 2.738730 3.512321 5.403334 6.090161 6.343939 7.467536 7.672492 8.175647 3.165159 2.619321 3.830829 1.781923 1.788644 0.000000 2.687823 4.077135 2.198662 2.785018 3.504738 1.102984 2.760284 5.219807 6.451215 5.478171 7.651035 6.854577 7.834538 3.827250 3.087354 2.604130 4.391257 3.815210 3.765022 0.000000 3.859966 4.643327 2.183924 2.766013 2.766400 1.105651 3.487962 5.990025 7.050941 6.538677 8.375261 7.950508 8.779787 3.776949 2.510491 3.157096 3.777174 3.157961 2.510573 1.796985 0.000000 2.695518 4.075597 2.198587 3.505141 2.783457 1.103046 2.762162 5.219320 6.448867 5.480538 7.649435 6.856861 7.834950 4.391154 3.765290 3.816014 3.826223 2.602528 3.085123 1.775854 1.796885 0.000000 3.215732 1.022527 2.537914 2.741832 2.731608 4.040111 2.060311 2.073779 2.527085 3.379044 3.933209 4.518370 4.753509 2.209706 3.669492 3.277086 2.197422 3.262457 3.661667 4.461146 4.700385 4.456878 0.000000 4.889027 2.638864 4.816400 4.843183 4.834778 6.290067 4.031971 2.187325 1.098259 3.452692 2.173705 3.911467 3.441301 4.044877 5.744994 5.203304 4.035187 5.189843 5.737807 6.622951 6.985155 6.618854 2.284949 0.000000 2.199033 2.746393 4.349987 5.144955 5.149113 4.941099 2.798976 2.173895 3.441902 1.090948 3.927961 2.189175 3.456906 5.252016 6.192678 5.006914 5.257089 5.014552 6.196141 4.817959 6.029095 4.822620 3.748538 4.348763 0.000000 6.418159 4.598864 7.034405 7.151701 7.146433 8.391847 5.928449 3.446207 2.169538 3.932727 1.095673 3.435816 2.182211 6.414855 8.126168 7.320396 6.409529 7.311561 8.121497 8.590284 9.215910 8.587726 4.613615 2.493290 5.023576 0.000000 4.709113 4.662844 6.730990 7.366370 7.369675 7.443831 5.174572 3.432790 3.909107 2.164770 3.433770 1.095908 2.177269 7.242202 8.456680 7.188986 7.246565 7.195031 8.459601 7.299201 8.524201 7.302981 5.489592 5.007365 2.510082 4.345292 0.000000 6.366778 5.360376 7.800301 8.177916 8.177302 8.870607 6.374810 3.937211 3.441660 3.453980 2.183116 2.183706 1.095089 7.713764 9.255905 8.136561 7.713943 8.135615 9.255384 8.878510 9.862216 8.879132 5.827824 4.346043 4.362459 2.519292 2.514724 0.000000 1.9544090 0.3971573 0.3567601 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5465 LenP2D= 18621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.81D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.074943675186 -557.069448536573 0.005495138613 -557.292878189501 -0.223429652928 -557.297051260379 -0.004173070879 -557.389120444334 -0.092069183955 -557.412076043205 -0.022955598871 -557.412567519507 -0.000491476302 -557.412662055882 -0.000094536375 -557.412665609627 -0.000003553745 -557.412615703370 0.000049906256 -557.412616037532 -0.000000334162 -557.412615977999 0.000000059534 -557.412616158617 -0.000000180618 -557.412616173676 -0.000000015059 -557.412616174030 -0.000000000354 -557.412616174184 -0.000000000154 -557.412616174193 -0.000000000009 -557.412616174 17 5.552830670137e+02 -2.852057233230e+03 9.619349795337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11927082e-01 1.32499109e+00 -7.11089576e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 0.011643721 -0.047741698 -0.000016022 0.004826550 0.001886687 0.000052590 -0.007403201 0.007349935 -0.004678192 0.001586512 -0.000102450 -0.006559243 0.000213617 -0.002246910 0.007483721 0.002792443 -0.004677524 0.002756714 -0.019859190 0.042682359 0.000943046 -0.035124955 -0.005946375 0.000051534 0.010087909 0.017882893 -0.000056792 0.018749873 -0.031469005 0.000005067 0.005219238 0.008890181 -0.000019625 0.005085471 -0.001855535 0.000016710 0.017156633 -0.003130230 -0.000026059 0.004155221 0.006684598 -0.000477619 -0.005835119 0.001375022 0.000928541 0.000301397 -0.003017496 -0.005534133 0.004132474 0.006429499 0.000045828 0.000272920 -0.002685371 0.005970427 -0.005807181 0.001549100 -0.000922582 0.001813308 -0.003229335 -0.003381753 -0.004606334 0.005657260 -0.000080635 0.001234511 -0.003952886 0.003520380 -0.005316806 0.002898855 -0.000031745 -0.004108429 0.006433596 -0.000005407 -0.012964455 0.001620557 0.000035938 0.003645689 0.005225423 -0.000019400 0.001347628 -0.006047784 0.000010776 0.006760556 -0.000463366 -0.000012066 0.047741698 0.010454716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.423054268748 -557.423201399518 -0.000147130770 -557.423201399057 0.000000000461 -557.423269791218 -0.000068392161 -557.423268225307 0.000001565912 -557.423270397417 -0.000002172111 -557.423270401940 -0.000000004523 -557.423270411612 -0.000000009672 -557.423270412249 -0.000000000637 -557.423270412281 -0.000000000032 -557.423270412278 0.000000000003 -557.423270412 11 5.545074717969e+02 -2.828986658098e+03 9.508687452811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.737421 -14.042418 -10.002595 -9.955135 -9.931469 -9.910780 -9.909234 -9.904704 -9.902442 -9.898713 -9.898586 -9.897717 -9.880309 -0.950973 -0.863131 -0.771857 -0.745275 -0.678069 -0.674771 -0.630287 -0.618287 -0.589434 -0.560262 -0.531145 -0.504463 -0.482995 -0.441398 -0.431237 -0.406458 -0.398253 -0.394248 -0.384342 -0.377225 -0.375822 -0.362709 -0.347176 -0.341778 -0.326727 -0.321537 -0.318663 -0.312406 -0.303144 -0.295668 -0.294693 -0.268097 -0.226191 -0.201075 -0.195439 -0.050653 -0.037508 -0.002495 0.035669 0.089167 0.099135 0.104208 0.110002 0.111672 0.114670 0.126841 0.131956 0.141196 0.149074 0.150291 0.157395 0.159755 0.169902 0.174538 0.186641 0.194619 0.197807 0.215893 0.226642 0.230860 0.238815 0.247204 0.264082 0.270100 0.279038 0.283910 0.288814 0.295664 0.299005 0.312061 0.322380 0.329079 0.340154 0.341346 0.356644 0.362337 0.364168 0.374993 0.382644 0.385295 0.391243 0.396056 0.407495 0.415512 0.416359 0.430927 0.443431 0.452513 0.477778 0.478063 0.493707 0.523185 0.539488 0.551041 0.588758 0.602729 0.622119 0.626676 0.636701 0.658745 0.679974 0.707893 0.726995 0.794300 0.817635 0.850787 0.876576 0.910038 0.911898 0.930137 0.936236 0.952896 0.966062 0.987320 1.012460 1.042459 1.054823 1.073548 1.079543 1.111037 1.123922 1.142060 1.143762 1.149762 1.196523 1.232080 1.254124 1.265416 1.281044 1.304243 1.397253 1.459213 1.501476 1.714527 22.294117 22.442776 22.546768 22.557342 22.575627 22.616675 22.633448 22.642165 22.674552 22.685171 22.770861 31.515882 41.560571 29.117095 22.044225 15.957211 15.957174 15.959593 15.954830 15.956196 15.955842 15.956214 15.956672 15.956752 15.954579 15.956415 2.446424 2.106416 1.530924 1.414974 1.642493 1.642649 1.338143 1.363084 1.661452 1.408415 1.519285 1.556461 1.257454 1.222173 1.304459 1.077567 1.364897 1.175812 1.266020 1.340704 1.091809 1.751518 1.053690 1.241683 1.079809 1.365444 1.211762 1.478894 1.379533 1.336382 1.283490 1.594712 1.135576 2.365210 1.561620 1.799871 1.376931 1.898597 1.229633 1.290366 1.148788 1.677626 1.168939 1.157738 1.221640 1.640882 1.151475 1.299231 0.919179 1.113966 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.97219 0.86281 1.32457 1.03950 1.01735 0.43380 0.21828 0.38456 1.15913 0.83109 0.82168 0.75975 0.96870 0.99011 1.16314 0.11989 0.15515 0.48264 1.17439 0.81395 0.72455 0.51984 0.84669 0.86800 0.85135 0.08854 0.01409 -0.00923 1.17428 0.81428 0.72506 0.70079 0.91930 0.89715 0.88096 0.22549 0.19617 0.15783 1.17428 0.81428 0.72505 0.70095 0.91923 0.89612 0.88216 0.22548 0.19459 0.15954 1.17426 0.81427 0.72514 0.70174 0.87749 0.89288 0.93418 0.16823 0.14403 0.25286 1.17458 0.81398 0.78678 0.29011 0.89214 0.84859 0.72253 0.09236 0.02534 0.17278 1.17440 0.81411 0.76708 0.29943 0.80928 0.95411 0.80402 -0.11282 -0.19768 0.20083 1.17434 0.81412 0.74697 0.54802 0.92024 0.91153 0.79546 0.11822 0.15359 0.27029 1.17436 0.81409 0.75249 0.54863 0.93463 0.92612 0.76305 0.05370 0.14703 0.23792 1.17442 0.81416 0.75678 0.51298 0.91697 0.93195 0.75417 0.02222 0.07123 0.24385 1.17443 0.81412 0.75616 0.53265 0.91743 0.93716 0.74623 -0.01569 0.10200 0.24867 1.17440 0.81419 0.75364 0.52827 0.93666 0.90539 0.76609 0.14835 -0.02170 0.25142 0.51320 0.29337 0.50942 0.26910 0.50955 0.25470 0.51329 0.29362 0.50955 0.25473 0.50939 0.26902 0.50927 0.25895 0.51116 0.29183 0.50932 0.25954 0.49868 0.20546 0.51601 0.26747 0.50573 0.18557 0.51615 0.25863 0.51575 0.25815 0.51576 0.25594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.244775 -0.451269 0.107823 -0.691299 -0.691673 -0.685076 0.180806 0.487231 -0.452795 -0.352013 -0.198731 -0.213169 -0.256724 0.193427 0.221480 0.235751 0.193091 0.235713 0.221587 0.231780 0.197011 0.231146 0.295853 0.216524 0.308693 0.225217 0.226091 0.228301 0.00000 -2.55283612e-01 1.40599144e+00 -2.32359876e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6489 3.5737 -0.0059 3.6321 -68.9855 -77.1600 -82.0155 -4.5867 0.0231 -0.0164 7.0681 -1.1063 -5.9618 -4.5867 0.0231 -0.0164 45.0814 6.9070 0.6405 28.5881 3.3135 0.2021 -4.1327 -5.3059 0.1830 -0.0384 -3193.6575 -616.8174 -264.4109 0.4758 -1.8241 12.3127 0.1919 -2.5415 0.3919 -649.0670 -660.0768 -158.4248 -0.0353 -0.6859 15.1120 0 -557.4232704 7.641E-9 3.153E-5 5.2549943,-0.8225149,-4.4324794,-3.4101285,0.0171797,-0.01217 C01 [X(C11H15N1O1)] -0.2552836 1.4059914 -0.0023236 @ 0.000006981 -0.000009918 0.000006285 -0.000053038 -0.000027652 -0.000003119 0.000016658 -0.000033910 -0.000034319 -0.000006832 -0.000039272 0.000007802 -0.000035854 0.000020364 0.000035824 0.000051477 0.000016581 -0.000006221 -0.000034597 0.000009771 -0.000008005 0.000109521 0.000053756 -0.000003256 -0.000091553 -0.000018131 -0.000000110 -0.000103648 0.000029740 0.000002669 0.000046059 0.000020452 -0.000000498 -0.000008266 -0.000106196 0.000002685 0.000045280 0.000051909 0.000000280 0.000039889 0.000037436 0.000002693 -0.000021386 0.000008867 0.000005087 -0.000014065 -0.000017980 -0.000032486 0.000015655 0.000019800 -0.000002243 -0.000012188 -0.000015052 0.000033743 -0.000006097 0.000002946 0.000008740 0.000004046 -0.000018703 -0.000018154 -0.000011923 0.000021430 -0.000001030 0.000005211 -0.000023602 0.000011267 -0.000007467 0.000022680 -0.000005632 0.000002505 0.000026664 -0.000000459 0.000014533 -0.000046204 -0.000002394 0.000009223 0.000013915 0.000001815 0.000013552 -0.000003593 -0.000000975 0.000026322 0.000003903 0.000000010 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000081103 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16799.inp" -scrdir="/scratch/" chk=000081103-Freq.chk nprocshared=8 mem=31GB #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 000081103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 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 (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| 0.000114 0.000036 0.033755 0.010811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.880497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.1871484147 160 372 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340042 0.000000 2.485315 2.487039 0.000000 3.534569 3.011444 1.557462 0.000000 3.541001 3.007347 1.557187 2.552364 0.000000 2.760159 3.793315 1.546971 2.532028 2.531585 0.000000 1.266733 1.396872 1.560114 2.552104 2.553519 2.518070 0.000000 2.985727 1.424886 3.877033 4.341869 4.339643 5.064009 2.549459 0.000000 4.384025 2.430069 4.872439 5.089960 5.084764 6.223383 3.776337 1.422356 0.000000 2.913777 2.504427 4.623933 5.260071 5.261735 5.498348 3.089932 1.421370 2.457188 0.000000 5.384974 3.732061 6.212938 6.446800 6.442960 7.495002 4.994212 2.457183 1.408825 2.837080 0.000000 4.278059 3.773825 6.018453 6.578275 6.579820 6.907159 4.496583 2.444593 2.813212 1.411913 2.438744 0.000000 5.351521 4.265404 6.707617 7.099732 7.098834 7.799362 5.294825 2.842125 2.448461 2.463174 1.414748 1.413447 0.000000 4.022160 2.790056 2.234239 1.106770 2.809259 3.519825 2.874906 4.007926 4.469148 5.134994 5.829845 6.347886 6.655945 0.000000 4.434687 4.042585 2.191281 1.105614 2.812218 2.739466 3.511398 5.405175 6.094563 6.342561 7.470878 7.671146 8.176419 1.782267 0.000000 3.481203 3.318447 2.208485 1.104784 3.521940 2.804850 2.776401 4.475594 5.307131 5.204666 6.569222 6.484546 7.088716 1.787632 1.788643 0.000000 4.028709 2.786376 2.234393 2.809324 1.106819 3.519709 2.876949 4.006331 4.463852 5.137653 5.826268 6.350433 6.655818 2.612137 3.165050 3.826518 0.000000 3.492810 3.312238 2.208447 3.522118 1.104779 2.804547 2.778965 4.472043 5.298624 5.207787 6.562804 6.487435 7.087294 3.826413 3.831230 4.381877 1.787717 0.000000 4.439787 4.039416 2.190852 2.811970 1.105640 2.738730 3.512320 5.403334 6.090161 6.343938 7.467536 7.672491 8.175647 3.165159 2.619320 3.830829 1.781923 1.788643 0.000000 2.687823 4.077135 2.198662 2.785018 3.504738 1.102984 2.760283 5.219807 6.451215 5.478170 7.651035 6.854577 7.834537 3.827249 3.087353 2.604130 4.391257 3.815210 3.765021 0.000000 3.859967 4.643328 2.183924 2.766013 2.766400 1.105651 3.487961 5.990025 7.050941 6.538677 8.375261 7.950508 8.779787 3.776949 2.510491 3.157097 3.777174 3.157961 2.510572 1.796985 0.000000 2.695519 4.075598 2.198587 3.505141 2.783456 1.103046 2.762162 5.219321 6.448868 5.480538 7.649436 6.856862 7.834951 4.391153 3.765289 3.816014 3.826223 2.602528 3.085122 1.775854 1.796884 0.000000 3.215732 1.022527 2.537913 2.741831 2.731608 4.040111 2.060311 2.073779 2.527086 3.379045 3.933210 4.518371 4.753509 2.209706 3.669491 3.277086 2.197422 3.262456 3.661666 4.461145 4.700384 4.456878 0.000000 4.889027 2.638863 4.816400 4.843183 4.834778 6.290068 4.031971 2.187324 1.098259 3.452693 2.173706 3.911467 3.441301 4.044877 5.744995 5.203304 4.035187 5.189843 5.737807 6.622951 6.985155 6.618854 2.284949 0.000000 2.199033 2.746393 4.349986 5.144955 5.149112 4.941099 2.798977 2.173896 3.441903 1.090948 3.927962 2.189175 3.456906 5.252015 6.192678 5.006914 5.257089 5.014552 6.196140 4.817959 6.029094 4.822620 3.748538 4.348763 0.000000 6.418159 4.598863 7.034405 7.151701 7.146432 8.391848 5.928449 3.446207 2.169538 3.932727 1.095673 3.435816 2.182212 6.414856 8.126167 7.320396 6.409529 7.311560 8.121496 8.590283 9.215910 8.587726 4.613615 2.493290 5.023576 0.000000 4.709113 4.662844 6.730990 7.366371 7.369674 7.443832 5.174573 3.432791 3.909107 2.164770 3.433771 1.095909 2.177269 7.242203 8.456680 7.188987 7.246565 7.195031 8.459601 7.299201 8.524201 7.302981 5.489593 5.007365 2.510082 4.345293 0.000000 6.366777 5.360375 7.800300 8.177916 8.177302 8.870607 6.374810 3.937210 3.441660 3.453980 2.183116 2.183705 1.095089 7.713764 9.255905 8.136560 7.713943 8.135615 9.255384 8.878509 9.862215 8.879132 5.827824 4.346043 4.362459 2.519293 2.514724 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s2;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9544088 0.3971573 0.3567601 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= 5886 NPrTT= 29721 LenC2= 5465 LenP2D= 18621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.81D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.097381425229 -557.042777439187 0.054603986042 -557.291915071692 -0.249137632505 -557.320303291341 -0.028388219649 -557.416078153849 -0.095774862508 -557.422574652023 -0.006496498174 -557.423062563959 -0.000487911936 -557.423184257042 -0.000121693083 -557.423189101973 -0.000004844931 -557.423275698185 -0.000086596212 -557.423276026048 -0.000000327863 -557.423276020178 0.000000005870 -557.423276149286 -0.000000129108 -557.423276166656 -0.000000017369 -557.423276167849 -0.000000001193 -557.423276168006 -0.000000000157 -557.423276168021 -0.000000000015 -557.423276168037 -0.000000000016 -557.423276168 18 5.545074640768e+02 -2.828986642105e+03 9.508687534456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138114. IVT= 97914 IEndB= 97914 NGot= 4160749568 MDV= 4077698015 LenX= 4077698015 LenY= 4077671974 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 3.21D+02 1.32D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 7.36D+01 2.11D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 3.30D-01 8.37D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 6.45D-05 9.90D-04. 46 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 1.23D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.36D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 6.74D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.109 -2.938 127.778 0.028 -0.002 76.317 302.043 -13.131 270.561 0.062 -0.011 114.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.200S 2017-06-11T15:39:21.000+02:00 -18.73742 -14.04242 -10.00259 -9.95513 -9.93147 -9.91078 -9.90923 -9.90470 -9.90244 -9.89871 -9.89859 -9.89772 -9.88031 -0.95097 -0.86313 -0.77186 -0.74528 -0.67807 -0.67477 -0.63029 -0.61829 -0.58943 -0.56026 -0.53114 -0.50446 -0.48300 -0.44140 -0.43124 -0.40646 -0.39825 -0.39425 -0.38434 -0.37722 -0.37582 -0.36271 -0.34718 -0.34178 -0.32673 -0.32154 -0.31866 -0.31241 -0.30314 -0.29567 -0.29469 -0.26810 -0.22619 -0.20107 -0.19544 -0.05065 -0.03751 -0.00249 0.03567 0.08917 0.09914 0.10421 0.11000 0.11167 0.11467 0.12684 0.13196 0.14120 0.14907 0.15029 0.15739 0.15976 0.16990 0.17454 0.18664 0.19462 0.19781 0.21590 0.22664 0.23086 0.23882 0.24721 0.26409 0.27012 0.27904 0.28392 0.28882 0.29566 0.29901 0.31206 0.32239 0.32908 0.34015 0.34135 0.35664 0.36234 0.36417 0.37500 0.38264 0.38529 0.39124 0.39606 0.40749 0.41550 0.41636 0.43092 0.44343 0.45251 0.47778 0.47806 0.49370 0.52319 0.53949 0.55105 0.58876 0.60273 0.62212 0.62666 0.63670 0.65874 0.67997 0.70789 0.72700 0.79430 0.81765 0.85079 0.87658 0.91004 0.91190 0.93014 0.93623 0.95290 0.96606 0.98733 1.01246 1.04246 1.05483 1.07355 1.07954 1.11105 1.12392 1.14206 1.14376 1.14976 1.19652 1.23208 1.25412 1.26542 1.28105 1.30425 1.39725 1.45922 1.50147 1.71452 22.29412 22.44278 22.54677 22.55734 22.57563 22.61667 22.63345 22.64216 22.67455 22.68517 22.77086 31.51588 41.56057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.244799 -0.451280 0.107829 -0.691316 -0.691696 -0.685040 0.180832 0.487279 -0.452773 -0.352074 -0.198735 -0.213170 -0.256721 0.193434 0.221483 0.235752 0.193099 0.235715 0.221592 0.231770 0.197000 0.231136 0.295857 0.216522 0.308694 0.225220 0.226091 0.228301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.244799 -0.155423 0.107829 -0.040647 -0.041290 -0.025134 0.180832 0.487279 -0.236251 -0.043380 0.026484 0.012921 -0.028421 0.00000 -2.77790019e-01 -1.40174365e+00 1.18548719e-04 1.86109173e+02 -2.93799893e+00 1.27777819e+02 2.75498257e-02 -2.37243111e-03 7.63172066e+01 -14.7592 -0.0007 -0.0004 0.0002 2.5634 8.6897 28.3477 54.7420 73.0944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0924 54.5337 73.0899 120.4874 172.3684 199.5996 221.7355 236.2843 239.2548 284.5823 304.1759 343.4156 353.7721 368.1542 407.6498 442.0293 512.5524 546.4449 600.0243 615.1717 648.6874 696.5410 719.6725 769.5652 787.8057 831.6011 840.9018 892.3275 916.0958 925.5136 938.4351 946.3351 971.6224 984.2503 999.9934 1017.7920 1021.8046 1027.4672 1086.6138 1140.5585 1171.4338 1185.4457 1208.9970 1224.1224 1257.2894 1260.3431 1315.1993 1377.2885 1380.6043 1383.2541 1406.7872 1426.1793 1452.9979 1459.4549 1460.2832 1476.1328 1480.0344 1485.0425 1488.3299 1512.2793 1597.3481 1612.0020 1617.8414 2972.1564 2975.0535 2990.5798 3061.1504 3066.6515 3079.1939 3081.7060 3089.9864 3102.5987 3105.3685 3131.2774 3143.4970 3164.9800 3198.7314 3528.7648 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