Gaussian 09 GINC-KIMIK2072 CBGUSER 000013553 EM64L-G09RevD.01 20-Apr-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 122.0584 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24048.inp" -scrdir="/scratch/" chk=000013553.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 4 6 4 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.4224 1.4219 1.2316 1.2331 1.5418 1.538 1.5369 1.538 1.0986 1.0986 1.0957 1.0958 1.0958 1.0959 1.0961 1.0954 1.0957 1.096 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 2 6 6 6 7 7 8 1 1 1 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 2 3 3 7 8 9 8 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 113.5298 112.8514 117.602 129.5466 110.2715 108.9686 110.275 109.2119 108.8853 109.2072 111.0489 109.8201 109.7066 108.7629 108.5854 108.8732 111.0926 111.2909 111.0816 107.7225 107.7138 107.772 111.1799 111.0013 111.7607 107.5597 107.8124 107.3274 111.0637 111.0933 111.6277 107.6891 107.7514 107.4282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 6 6 6 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 3 5 10 11 1 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 0.0033 -179.9862 179.9974 -59.6675 59.9581 -179.9879 -179.9644 59.076 -59.2608 60.1756 -60.784 -179.1208 -59.6808 179.3596 61.0228 -59.4723 -179.5042 60.4087 60.2405 -59.7914 -179.8785 179.4116 59.3797 -60.7075 58.3604 178.0516 -62.1638 -62.1533 57.5379 177.3225 178.8756 -61.4332 58.3514 -58.8947 -178.733 61.3814 62.2193 -57.619 -177.5046 -178.6068 61.5549 -58.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2815 LenP2D= 10136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.16D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00263 0.00266 0.00285 0.00998 0.01401 0.02877 0.04364 0.04851 0.05162 0.05177 0.05353 0.05377 0.05424 0.05434 0.05552 0.05564 0.05583 0.11096 0.13542 0.14146 0.14675 0.15821 0.15959 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16162 0.18099 0.22471 0.25461 0.27785 0.28628 0.28741 0.28826 0.30728 0.33839 0.33928 0.34083 0.34123 0.34134 0.34150 0.34158 0.34169 0.34180 0.34191 0.34753 0.38652 0.43211 0.75271 0.90968 RFO step: Lambda=-5.58264889D-06. 1 2 3 0.00188418 0.00000193 0.00000000 0.00000183 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.85042 2.81929 2.40623 2.38046 2.92676 2.93524 2.93044 2.93051 2.08972 2.08969 2.09042 2.08839 2.09043 2.09085 2.08857 2.08543 2.09086 2.08864 2.08546 1.96321 2.04230 1.96930 2.27159 1.85272 1.92475 1.92446 1.91715 1.91710 1.92638 1.86390 1.90000 1.89996 1.94539 1.94510 1.90809 1.94719 1.91507 1.94716 1.88040 1.89122 1.88034 1.93981 1.92127 1.94098 1.88283 1.88685 1.89030 1.93990 1.92155 1.94082 1.88263 1.88698 1.89013 -0.00028 3.14157 -3.14020 -1.03772 1.04087 -3.14128 3.14140 1.06823 -1.06883 1.06561 -1.00756 3.13856 -1.06621 -3.13937 1.00675 -1.06045 3.14014 1.05763 1.02034 -1.06226 3.13841 -3.14086 1.05973 -1.02279 1.02782 3.11280 -1.07531 -1.00826 1.07673 -3.11138 -3.12469 -1.03970 1.05537 -1.02937 -3.11435 1.07388 1.00651 -1.07848 3.10976 3.12297 1.03798 -1.05697 0.00066 0.00017 -0.00127 -0.00102 0.00003 0.00002 0.00008 0.00007 0.00002 0.00004 0.00005 -0.00002 0.00005 0.00009 0.00005 0.00008 0.00008 0.00003 0.00007 0.00060 0.00026 -0.00038 0.00012 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00012 -0.00001 -0.00001 -0.00008 -0.00006 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00009 0.00002 -0.00004 -0.00002 -0.00007 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00006 -0.00004 -0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00147 0.00152 -0.00060 -0.00072 -0.00059 0.00007 -0.00010 -0.00007 -0.00027 -0.00027 -0.00015 -0.00012 -0.00015 -0.00016 -0.00013 -0.00010 -0.00015 -0.00013 -0.00008 -0.00090 0.00003 -0.00035 0.00032 -0.00020 0.00004 0.00000 -0.00001 -0.00006 0.00022 -0.00027 -0.00058 -0.00061 0.00027 0.00021 0.00091 -0.00014 -0.00009 -0.00012 0.00005 0.00026 0.00004 0.00000 0.00013 0.00009 -0.00004 -0.00008 -0.00012 -0.00002 0.00013 0.00007 -0.00003 -0.00003 -0.00011 0.00002 0.00011 -0.00009 -0.00025 0.00015 0.00011 0.00017 0.00089 -0.00062 0.00028 0.00100 -0.00050 -0.00001 0.00070 -0.00080 -0.00024 -0.00016 -0.00008 -0.00032 -0.00024 -0.00016 -0.00009 -0.00002 0.00006 0.00138 0.00142 0.00142 0.00162 0.00165 0.00165 0.00155 0.00159 0.00159 -0.00135 -0.00137 -0.00136 -0.00163 -0.00166 -0.00164 -0.00153 -0.00156 -0.00155 0.00148 0.00025 -0.00139 -0.00094 0.00041 0.00016 0.00019 0.00017 0.00014 0.00019 0.00018 0.00000 0.00016 0.00030 0.00019 0.00024 0.00029 0.00015 0.00021 0.00214 0.00028 -0.00095 0.00067 0.00113 0.00010 0.00036 -0.00042 -0.00040 -0.00071 0.00092 0.00005 0.00018 -0.00057 -0.00034 -0.00019 0.00017 -0.00005 0.00002 0.00009 -0.00035 0.00012 0.00007 0.00046 0.00000 -0.00010 -0.00008 -0.00038 0.00007 0.00024 0.00011 0.00001 -0.00016 -0.00029 0.00007 -0.00059 -0.00001 -0.00013 -0.00022 -0.00079 -0.00106 -0.00137 -0.00048 -0.00127 -0.00158 -0.00068 -0.00069 -0.00100 -0.00010 0.00066 0.00047 0.00034 0.00120 0.00101 0.00088 -0.00021 -0.00039 -0.00053 -0.00403 -0.00381 -0.00398 -0.00522 -0.00499 -0.00517 -0.00398 -0.00376 -0.00393 0.00428 0.00407 0.00420 0.00563 0.00543 0.00556 0.00438 0.00418 0.00431 0.00296 0.00177 -0.00199 -0.00166 -0.00018 0.00023 0.00009 0.00010 -0.00013 -0.00008 0.00003 -0.00011 0.00001 0.00015 0.00006 0.00014 0.00013 0.00002 0.00012 0.00123 0.00032 -0.00130 0.00099 0.00093 0.00013 0.00036 -0.00043 -0.00046 -0.00049 0.00065 -0.00052 -0.00043 -0.00031 -0.00014 0.00072 0.00003 -0.00014 -0.00009 0.00015 -0.00010 0.00016 0.00007 0.00059 0.00009 -0.00014 -0.00015 -0.00050 0.00005 0.00036 0.00018 -0.00002 -0.00019 -0.00040 0.00009 -0.00047 -0.00010 -0.00038 -0.00007 -0.00068 -0.00089 -0.00048 -0.00109 -0.00099 -0.00058 -0.00119 -0.00070 -0.00030 -0.00091 0.00042 0.00031 0.00025 0.00088 0.00077 0.00072 -0.00030 -0.00041 -0.00047 -0.00265 -0.00239 -0.00256 -0.00360 -0.00334 -0.00352 -0.00243 -0.00217 -0.00235 0.00293 0.00270 0.00285 0.00400 0.00377 0.00392 0.00285 0.00262 0.00276 2.85338 2.82106 2.40424 2.37880 2.92658 2.93547 2.93053 2.93061 2.08958 2.08961 2.09045 2.08828 2.09044 2.09100 2.08864 2.08558 2.09099 2.08865 2.08558 1.96445 2.04261 1.96799 2.27258 1.85365 1.92488 1.92482 1.91672 1.91664 1.92589 1.86455 1.89947 1.89952 1.94508 1.94497 1.90881 1.94722 1.91493 1.94707 1.88055 1.89112 1.88051 1.93988 1.92186 1.94107 1.88269 1.88669 1.88980 1.93995 1.92191 1.94100 1.88261 1.88679 1.88973 -0.00018 3.14110 -3.14030 -1.03811 1.04080 3.14122 3.14050 1.06775 -1.06993 1.06462 -1.00814 3.13737 -1.06691 -3.13967 1.00584 -1.06002 3.14045 1.05788 1.02122 -1.06149 3.13912 -3.14116 1.05932 -1.02325 1.02517 3.11041 -1.07787 -1.01185 1.07339 -3.11490 -3.12711 -1.04187 1.05303 -1.02644 -3.11165 1.07673 1.01051 -1.07471 3.11368 3.12582 1.04060 -1.05421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001267 0.000201 0.007156 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.658795e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 4 6 4 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.5084 1.4919 1.2733 1.2597 1.5488 1.5533 1.5507 1.5508 1.1058 1.1058 1.1062 1.1051 1.1062 1.1064 1.1052 1.1036 1.1064 1.1053 1.1036 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 1 1 2 6 6 6 7 7 8 1 1 1 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 2 3 3 7 8 9 8 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.4838 117.015 112.8324 130.1526 106.1531 110.2799 110.2634 109.8445 109.8418 110.3735 106.7936 108.8618 108.8595 111.4624 111.4463 109.3256 111.5656 109.7255 111.5642 107.739 108.3588 107.7358 111.1429 110.0806 111.21 107.8779 108.1083 108.3063 111.1483 110.0967 111.201 107.8669 108.116 108.2965 -DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 4 4 4 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 6 6 6 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 3 5 10 11 1 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -0.0158 179.9989 -179.9201 -59.4572 59.6374 180.0178 179.9887 61.2053 -61.2396 61.0547 -57.7287 179.8264 -61.0893 -179.8728 57.6823 -60.759 179.9168 60.5975 58.4609 -60.8633 179.8175 -179.9579 60.7179 -58.6014 58.8896 178.3502 -61.6106 -57.7688 61.6918 -178.269 -179.0313 -59.5707 60.4685 -58.9785 -178.4392 61.529 57.6686 -61.7921 178.1761 178.9327 59.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.213796 0.000000 2.273574 2.229653 0.000000 1.422429 1.231630 1.233087 0.000000 2.444134 4.010029 4.717203 3.740866 0.000000 1.421935 2.474156 3.507688 2.379108 1.541781 0.000000 3.788900 4.848093 6.008786 4.905937 1.537989 2.526979 0.000000 2.909998 4.694839 4.998694 4.221303 1.536923 2.505932 2.506631 0.000000 2.931583 4.723244 5.022791 4.247287 1.538049 2.527083 2.502461 2.506608 0.000000 2.070761 2.425999 3.802248 2.643482 2.161834 1.098564 2.741572 2.730072 3.472825 0.000000 2.069379 2.428857 3.801927 2.644009 2.159558 1.098597 2.740368 3.455833 2.755054 1.787330 0.000000 4.097696 4.839043 6.202820 5.057202 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85902 0.96653 0.91175 0.88814 1.17968 1.31168 0.12329 0.34501 0.44490 1.13265 0.85888 0.98903 0.90135 1.35767 0.89825 1.08100 0.40240 0.15126 0.37553 1.13271 0.85880 0.99577 0.90130 1.07428 1.15456 1.08561 0.26990 0.30371 0.35989 1.15968 0.83067 0.93341 0.41823 0.94560 0.96724 1.00937 0.16513 0.11156 0.27687 1.17436 0.81405 0.72854 0.46115 0.83250 0.86821 0.87487 0.00514 -0.00364 0.01626 1.17434 0.81407 0.75014 0.61370 0.81428 0.82290 0.98416 0.02483 0.06531 0.24628 1.17423 0.81426 0.72515 0.69872 0.89661 0.89515 0.92832 0.18850 0.17408 0.21839 1.17423 0.81426 0.72525 0.69105 0.93021 0.91199 0.88001 0.22877 0.19935 0.15152 1.17423 0.81427 0.72529 0.69140 0.92968 0.91062 0.88148 0.22770 0.19711 0.15387 0.51519 0.24546 0.51540 0.24523 0.51457 0.26890 0.51245 0.26010 0.51448 0.26876 0.51533 0.27661 0.51429 0.26876 0.51300 0.24562 0.51524 0.27636 0.51409 0.26886 0.51302 0.24636 3.7011 0.8084 0.0026 3.7884 -61.3248 -57.7388 -52.9364 -0.1253 0.0349 -0.0232 -3.9915 -0.4055 4.3970 -0.1253 0.0349 -0.0232 0.7255 -2.4376 0.2116 -2.9844 -0.4795 0.0479 -15.2970 2.9957 -0.0266 0.0465 -1451.5978 -313.3569 -230.5374 -19.7658 -0.1178 5.3102 -0.0425 0.1115 0.0739 -305.9657 -268.0161 -87.9301 -0.0080 -0.0010 3.6452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.375156 0.000000 2.310111 2.297112 0.000000 1.508380 1.273320 1.259684 0.000000 2.441245 4.199410 4.751355 3.821690 0.000000 1.491903 2.668479 3.611391 2.494425 1.548776 0.000000 3.787500 5.016123 6.051194 4.973353 1.553260 2.479889 0.000000 2.912338 4.878582 5.019922 4.304105 1.550722 2.543295 2.540215 0.000000 2.912414 4.879873 5.021000 4.305189 1.550758 2.543070 2.540202 2.546368 0.000000 2.124934 2.592289 3.892851 2.727973 2.207912 1.105830 2.737984 2.789425 3.517437 0.000000 2.124894 2.594627 3.893839 2.729382 2.207698 1.105816 2.738033 3.517452 2.788502 1.804177 0.000000 4.108900 5.009843 6.261183 5.130088 2.213465 2.737129 1.106204 2.792441 3.516930 2.528730 3.103967 0.000000 4.614035 6.066913 6.919362 5.916928 2.189213 3.456361 1.105130 2.783489 2.782252 3.757679 3.756912 1.786042 0.000000 4.108076 5.008977 6.260702 5.129424 2.213451 2.735735 1.106209 3.516920 2.793514 3.101628 2.527263 1.793943 1.786009 0.000000 3.308551 4.873327 5.259861 4.477804 2.206053 2.794553 2.779794 1.106431 3.518067 2.584013 3.818062 2.574025 3.123151 3.805728 0.000000 3.915946 5.953038 6.022047 5.357527 2.191612 3.505567 2.795158 1.105226 2.786317 3.801005 4.367962 3.150362 2.582059 3.813320 1.787882 0.000000 2.579603 4.745089 4.394983 3.926855 2.204735 2.816354 3.512081 1.103565 2.810127 3.156316 3.832900 3.807045 3.805549 4.381979 1.789152 1.790413 0.000000 3.310015 4.876934 5.263258 4.481117 2.206155 2.795061 2.779055 3.518092 1.106434 3.818326 2.583809 3.805788 3.120072 2.574418 4.379842 3.800770 3.833047 0.000000 3.915554 5.954104 6.022303 5.358051 2.191875 3.505586 2.796231 2.785783 1.105259 4.368316 3.800703 3.813612 2.581900 3.153498 3.800879 2.568567 3.152421 1.787786 0.000000 2.578752 4.745195 4.395225 3.926928 2.204664 2.815276 3.511996 2.810744 1.103577 3.832307 3.154117 4.381922 3.804955 3.807385 3.833045 3.154516 2.623611 1.789251 1.790339 0.000000 3.1361788 0.8170606 0.7629208 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2812 LenP2D= 10089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.59D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.423739227480 -476.565252042445 -0.141512814965 -476.743451296522 -0.178199254077 -476.037800954506 0.705650342016 -476.736824356757 -0.699023402251 -476.744245390759 -0.007421034002 -476.831670085757 -0.087424694998 -476.837558874039 -0.005888788281 -476.840510777460 -0.002951903421 -476.840548089448 -0.000037311989 -476.840550144380 -0.000002054931 -476.840680768882 -0.000130624502 -476.840680880136 -0.000000111254 -476.840680729010 0.000000151126 -476.840680940673 -0.000000211663 -476.840680948546 -0.000000007873 -476.840680951256 -0.000000002710 -476.840680951313 -0.000000000057 -476.840680951329 -0.000000000016 -476.840680951329 0.000000000000 -476.840680951 20 4.753784003192e+02 -2.096158320863e+03 6.538007297890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21048785. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45614289e+00 3.18068402e-01 1.02415576e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017604727 -0.058004210 -0.000269129 -0.019736634 0.065167436 0.000184258 -0.021344936 -0.033711688 -0.000113845 0.001211197 0.000668488 0.000051408 0.001954116 -0.017549379 -0.001323753 0.028845855 0.030883067 0.002262162 -0.008329530 0.006342530 -0.000238411 0.000825314 -0.003221616 -0.003383484 -0.002033754 -0.002220200 0.002755262 -0.001910102 0.004811278 -0.003160056 -0.002381663 0.005104820 0.003242277 0.000074727 0.004661860 -0.005916141 0.003545073 -0.004316412 -0.000034418 0.000123511 0.004412190 0.005947399 -0.000880616 0.003897497 -0.006139631 0.005988306 -0.001466366 0.000396226 -0.004474356 -0.003881878 0.000246417 -0.000616951 0.003719185 0.006416546 0.005872312 -0.001200053 -0.000828571 -0.004336596 -0.004096545 -0.000094516 0.065167436 0.014511261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.854553308012 -476.854595461712 -0.000042153700 -476.854548215695 0.000047246018 -476.854612124440 -0.000063908746 -476.854614972676 -0.000002848236 -476.854615553571 -0.000000580894 -476.854615634931 -0.000000081361 -476.854615644191 -0.000000009259 -476.854615644453 -0.000000000263 -476.854615644454 -0.000000000001 -476.854615644452 0.000000000002 -476.854615644 11 4.747202304954e+02 -2.076088482423e+03 6.443593944983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047317. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 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 -18.843169 -18.835038 -18.833956 -14.256735 -9.966549 -9.936881 -9.899452 -9.890695 -9.890683 -1.160062 -1.004800 -0.966826 -0.762339 -0.663010 -0.630627 -0.625573 -0.578073 -0.516222 -0.501530 -0.497991 -0.471279 -0.432197 -0.422359 -0.394344 -0.383183 -0.367237 -0.346766 -0.339056 -0.328689 -0.313156 -0.299490 -0.297559 -0.297553 -0.289720 -0.273869 -0.267682 -0.129997 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13274 0.85884 0.98064 0.93597 0.86184 1.12556 1.31050 0.16774 0.35737 0.46109 1.13278 0.85878 0.99798 0.91332 1.32579 0.87489 1.08651 0.40964 0.16988 0.38473 1.13279 0.85875 1.00051 0.91456 1.11421 1.09642 1.07455 0.29789 0.28807 0.36378 1.15987 0.83057 0.93725 0.47650 0.92897 0.94432 0.97684 0.17499 0.08457 0.28619 1.17441 0.81406 0.72845 0.47792 0.82727 0.85938 0.87022 0.01160 -0.00582 0.00844 1.17447 0.81403 0.75191 0.63897 0.79387 0.80474 0.97476 0.03084 0.06955 0.24562 1.17427 0.81428 0.72367 0.70861 0.89266 0.88703 0.92124 0.19248 0.17060 0.22096 1.17426 0.81430 0.72423 0.70177 0.92621 0.90671 0.87193 0.22611 0.19799 0.15001 1.17426 0.81430 0.72423 0.70177 0.92608 0.90565 0.87309 0.22624 0.19635 0.15162 0.51213 0.25062 0.51216 0.25068 0.51040 0.27540 0.50928 0.26692 0.51040 0.27545 0.51077 0.28386 0.51039 0.27733 0.50915 0.24894 0.51077 0.28386 0.51037 0.27730 0.50915 0.24893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.192282 -0.154289 -0.141523 0.199939 0.234081 -0.298759 -0.705792 -0.693507 -0.693586 0.237252 0.237161 0.214203 0.223796 0.214151 0.205361 0.212286 0.241902 0.205365 0.212322 0.241919 0.00000 1.44720114e+00 3.84650911e-01 -1.83741543e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6784 0.9777 -0.0047 3.8061 -61.0297 -57.5241 -53.0751 -0.2978 0.0314 -0.0332 -3.8200 -0.3145 4.1345 -0.2978 0.0314 -0.0332 -0.9778 -0.9606 0.0079 -2.3827 -0.8694 -0.1942 -14.3677 3.4119 -0.1427 0.1167 -1490.0548 -329.2212 -235.5793 -20.4165 2.2027 4.7551 -0.4816 2.1954 -0.3429 -315.8045 -275.4296 -91.1499 -0.2275 0.7792 4.2524 0 -476.8546156 2.189E-9 3.277E-4 -2.8401108,-0.2338022,3.073913,-0.2213968,0.0233412,-0.0246956 C01 [X(C5H11N1O3)] 1.4472011 0.3846509 -0.0018374 @ 0.000315724 -0.000195019 -0.000018593 0.000107609 -0.001270643 -0.000023718 0.000844493 0.000608757 -0.000011605 -0.001575939 0.000869877 0.000052361 -0.000148359 0.000344683 0.000034115 0.000135106 -0.000198550 -0.000013660 0.000161365 -0.000157196 -0.000007160 0.000070062 0.000032262 0.000118715 0.000090276 0.000014242 -0.000113032 0.000050782 0.000013946 -0.000028637 0.000033657 0.000028729 0.000037707 -0.000014548 0.000063363 -0.000021208 -0.000033619 -0.000010796 -0.000003645 -0.000021761 0.000052681 0.000020586 -0.000021868 0.000030446 -0.000084566 0.000033095 -0.000051201 -0.000058737 -0.000009710 -0.000089122 -0.000011920 -0.000031971 0.000026325 0.000079776 0.000024539 -0.000033028 0.000032212 -0.000008935 -0.000079755 0.000021011 122.0584 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000013553 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25368.inp" -scrdir="/scratch/" chk=000013553-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 000013553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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| 0.001576 0.000328 0.008876 0.002962 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.743792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.1542562783 112 260 112 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.375155 0.000000 2.310111 2.297112 0.000000 1.508380 1.273320 1.259684 0.000000 2.441245 4.199410 4.751355 3.821690 0.000000 1.491903 2.668479 3.611391 2.494426 1.548776 0.000000 3.787500 5.016123 6.051194 4.973353 1.553261 2.479889 0.000000 2.912338 4.878582 5.019922 4.304105 1.550722 2.543295 2.540215 0.000000 2.912414 4.879872 5.020999 4.305188 1.550758 2.543069 2.540203 2.546369 0.000000 2.124933 2.592289 3.892851 2.727972 2.207912 1.105830 2.737985 2.789425 3.517437 0.000000 2.124894 2.594628 3.893840 2.729382 2.207698 1.105816 2.738033 3.517453 2.788502 1.804178 0.000000 4.108900 5.009843 6.261183 5.130088 2.213465 2.737129 1.106204 2.792441 3.516930 2.528731 3.103967 0.000000 4.614035 6.066912 6.919362 5.916929 2.189214 3.456361 1.105131 2.783490 2.782252 3.757680 3.756912 1.786043 0.000000 4.108076 5.008977 6.260701 5.129423 2.213451 2.735735 1.106209 3.516920 2.793514 3.101628 2.527262 1.793943 1.786010 0.000000 3.308551 4.873326 5.259860 4.477804 2.206053 2.794553 2.779795 1.106431 3.518068 2.584013 3.818062 2.574026 3.123151 3.805728 0.000000 3.915945 5.953037 6.022046 5.357526 2.191612 3.505566 2.795158 1.105225 2.786318 3.801004 4.367962 3.150362 2.582060 3.813320 1.787882 0.000000 2.579603 4.745089 4.394982 3.926855 2.204736 2.816354 3.512081 1.103565 2.810127 3.156316 3.832900 3.807045 3.805549 4.381979 1.789152 1.790413 0.000000 3.310016 4.876935 5.263258 4.481117 2.206155 2.795061 2.779056 3.518092 1.106434 3.818327 2.583809 3.805789 3.120072 2.574419 4.379843 3.800770 3.833047 0.000000 3.915554 5.954103 6.022302 5.358051 2.191875 3.505586 2.796231 2.785784 1.105259 4.368316 3.800703 3.813612 2.581900 3.153498 3.800879 2.568568 3.152421 1.787785 0.000000 2.578753 4.745194 4.395225 3.926928 2.204664 2.815276 3.511996 2.810745 1.103577 3.832307 3.154117 4.381923 3.804956 3.807384 3.833045 3.154516 2.623611 1.789251 1.790339 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:7,8,9,6,5,4,2,3,1/E:(1,2,3)(7,8)/CRV:7.1,8.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s1s5;s5;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 3.1361786 0.8170607 0.7629209 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= 2926 NPrTT= 14757 LenC2= 2812 LenP2D= 10089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.59D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.433730969989 -476.478815165665 -0.045084195677 -476.665274634268 -0.186459468603 -474.462994319993 2.202280314275 -476.709698309096 -2.246703989102 -476.672104204027 0.037594105069 -476.826910411219 -0.154806207192 -476.832262515835 -0.005352104616 -476.849995840447 -0.017733324612 -476.854305401794 -0.004309561347 -476.854523538975 -0.000218137181 -476.854525914699 -0.000002375723 -476.854615454330 -0.000089539631 -476.854615494367 -0.000000040038 -476.854615507503 -0.000000013135 -476.854615628545 -0.000000121042 -476.854615664949 -0.000000036405 -476.854615670063 -0.000000005114 -476.854615670193 -0.000000000130 -476.854615670192 0.000000000001 -476.854615670194 -0.000000000002 -476.854615670 21 4.747202313701e+02 -2.076088511873e+03 6.443594085547e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21047505. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21043931. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 1.53D+02 7.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 3.20D+02 5.28D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 2.18D+00 2.43D-01. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 7.35D-04 4.84D-03. 32 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 7.97D-08 5.22D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 7.95D-12 5.92D-07. 2 vectors produced by pass 6 Test12= 4.34D-15 1.59D-09 XBig12= 1.14D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.558 -4.184 75.909 0.014 -0.002 59.176 171.387 -13.165 173.706 0.041 -0.003 88.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.800S 2017-04-20T20:20:49.000+02:00 -18.84317 -18.83504 -18.83396 -14.25673 -9.96655 -9.93688 -9.89945 -9.89069 -9.89068 -1.16006 -1.00480 -0.96683 -0.76234 -0.66301 -0.63063 -0.62557 -0.57807 -0.51622 -0.50153 -0.49799 -0.47128 -0.43220 -0.42236 -0.39434 -0.38318 -0.36724 -0.34677 -0.33906 -0.32869 -0.31316 -0.29949 -0.29756 -0.29755 -0.28972 -0.27387 -0.26768 -0.13000 -0.06114 0.04884 0.07243 0.10199 0.10434 0.10998 0.11659 0.13298 0.14508 0.14606 0.15311 0.15440 0.17435 0.17645 0.18457 0.20484 0.21937 0.23075 0.24153 0.26332 0.27925 0.27969 0.29769 0.30176 0.35152 0.35184 0.36377 0.37276 0.37793 0.37858 0.41581 0.44528 0.46891 0.47662 0.49782 0.51826 0.53474 0.58255 0.59613 0.64135 0.68496 0.70602 0.73367 0.77423 0.79897 0.82869 0.87005 0.93206 0.94541 0.95809 1.00174 1.03374 1.04111 1.08943 1.10348 1.11451 1.14828 1.15201 1.17287 1.23964 1.26529 1.27327 1.29238 1.57491 1.67512 1.71890 22.46081 22.58619 22.62845 22.62850 22.65592 31.11059 41.40948 41.47332 41.51749 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 O O O N C C C C C H H H H H H H H H H H -0.192282 -0.154289 -0.141523 0.199939 0.234083 -0.298759 -0.705793 -0.693507 -0.693588 0.237250 0.237162 0.214205 0.223796 0.214149 0.205363 0.212288 0.241900 0.205365 0.212320 0.241921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.192282 -0.154289 -0.141523 0.199939 0.234083 0.175653 -0.053643 -0.033956 -0.033982 0.00000 -1.44711209e+00 3.84986286e-01 -2.28470551e-04 9.95578298e+01 -4.18445485e+00 7.59094663e+01 1.35073699e-02 -1.95270808e-03 5.91757446e+01 -7.8529 -0.0010 -0.0008 0.0002 3.7430 15.5254 45.3986 67.4978 126.1983 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 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 44.8509 67.4811 126.1927 153.7773 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