Gaussian 09 GINC-KIMIK2019 CBGUSER 000078340 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 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,10,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5s6;s5s7;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11411.inp" -scrdir="/scratch/" chk=000078340.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 000078340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 9 10 8 9 11 8 10 12 17 18 19 15 20 21 16 22 23 24 25 26 27 28 29 1.369 1.4317 1.3689 1.4316 1.2392 1.2393 1.352 1.3519 1.3906 1.3859 1.4523 1.3906 1.3856 1.4524 1.0858 1.0857 1.0859 1.5139 1.0955 1.0955 1.5138 1.0955 1.0955 1.0935 1.0951 1.095 1.0934 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 8 8 9 8 8 10 6 6 7 5 5 6 5 5 7 1 1 3 2 2 4 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 10 9 11 11 10 12 12 7 17 17 6 18 18 7 19 19 3 6 6 4 7 7 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.9369 116.942 116.3702 117.8961 121.0821 121.0217 117.904 121.0752 121.0207 119.7416 120.1292 120.1292 124.0422 114.2184 121.7395 124.0459 114.2126 121.7415 123.8411 111.647 124.5119 123.8354 111.6534 124.5112 109.005 109.3794 109.3694 109.838 109.8414 109.3921 109.006 109.3749 109.3719 109.8398 109.8391 109.3936 110.9611 110.594 110.5965 108.8593 108.8536 106.8624 110.9669 110.593 110.5937 108.86 108.8631 106.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 6 15 20 21 4 7 16 22 23 6 18 7 19 7 17 7 17 5 18 5 18 1 3 1 3 6 17 6 17 5 19 5 19 2 4 2 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.0065 -179.9502 179.9956 -59.8961 59.8892 -0.0113 -179.9434 -179.9995 -59.8911 59.8947 -0.0073 179.9733 0.0155 -179.9833 0.0032 179.9828 -179.9414 0.0383 -0.0016 -179.9809 179.943 -0.0363 -0.0484 179.9952 -179.9913 0.0524 0.0041 -179.9756 179.9525 -0.0271 -0.0141 179.9846 -179.9626 0.0362 -0.0673 -179.9989 179.8795 -0.052 179.9992 -59.0882 59.0921 60.1742 -178.9132 -60.7329 -60.186 60.7266 178.9069 -179.9952 -59.0785 59.0837 60.1837 -178.8996 -60.7374 -60.1782 60.7385 178.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6692 LenP2D= 21901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00583 0.01273 0.01273 0.01396 0.01397 0.01626 0.01963 0.01985 0.02102 0.02103 0.02213 0.02231 0.02264 0.02291 0.02293 0.02314 0.04265 0.05445 0.05479 0.05523 0.05544 0.05666 0.05824 0.05831 0.05888 0.10148 0.11352 0.13560 0.13571 0.14869 0.15924 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16209 0.18411 0.21919 0.22195 0.22492 0.23410 0.23416 0.24527 0.25000 0.25000 0.25000 0.25000 0.25083 0.26574 0.30559 0.30966 0.32417 0.34116 0.34181 0.34184 0.34185 0.34229 0.34233 0.34242 0.34413 0.34471 0.34708 0.35300 0.35374 0.35972 0.37939 0.40409 0.40754 0.43795 0.46033 0.47420 0.48222 0.51174 0.51308 0.53983 0.56011 0.87337 0.88207 RFO step: Lambda=-1.31786698D-06. 1 2 3 0.00185585 0.00000148 0.00000000 0.00000176 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.63570 2.83046 2.63570 2.83046 2.37216 2.37216 2.57848 2.57847 2.67229 2.68492 2.82161 2.67229 2.68493 2.82161 2.06300 2.06946 2.06946 2.88036 2.08789 2.08789 2.88036 2.08789 2.08789 2.08839 2.08475 2.08475 2.08840 2.08475 2.08475 2.02234 2.02234 2.04483 2.07135 2.14467 2.06717 2.07135 2.14467 2.06717 2.06861 2.10729 2.10728 2.15512 2.04082 2.08725 2.15512 2.04082 2.08725 2.15254 1.95079 2.17985 2.15254 1.95079 2.17985 1.86337 1.88655 1.88652 1.96822 1.96823 1.88770 1.86337 1.88655 1.88652 1.96822 1.96823 1.88770 1.91360 1.93738 1.93739 1.88990 1.88990 1.89438 1.91360 1.93738 1.93739 1.88990 1.88990 1.89439 0.00100 3.14058 3.14154 -1.01973 1.01962 0.00135 3.14018 3.14157 -1.01969 1.01965 -0.00002 -3.14150 -0.00003 -3.14152 -0.00002 3.14155 3.14153 -0.00009 0.00004 3.14152 -3.14151 -0.00002 0.00096 3.14051 -3.14067 -0.00113 -0.00002 3.14159 3.14153 -0.00004 0.00005 3.14153 -3.14151 -0.00002 0.00119 3.13996 -3.14044 -0.00167 -3.14158 -1.05429 1.05431 1.07225 -3.12365 -1.01505 -1.07224 1.01504 3.12365 -3.14157 -1.05429 1.05433 1.07225 -3.12365 -1.01504 -1.07224 1.01504 3.12366 -0.00016 -0.00018 -0.00016 -0.00018 0.00021 0.00021 0.00013 0.00013 0.00015 0.00012 0.00011 0.00015 0.00011 0.00011 0.00007 0.00003 0.00003 0.00008 0.00005 0.00005 0.00008 0.00005 0.00005 0.00004 0.00008 0.00008 0.00004 0.00008 0.00008 0.00006 0.00006 0.00000 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00012 0.00008 -0.00004 -0.00004 0.00002 -0.00012 0.00009 0.00002 -0.00012 0.00009 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00002 0.00003 0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00006 0.00006 0.00000 -0.00003 0.00003 -0.00008 0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00008 -0.00008 0.00009 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00016 -0.00147 -0.00016 -0.00147 0.00013 0.00013 0.00020 0.00020 0.00022 0.00009 -0.00002 0.00022 0.00008 -0.00002 0.00013 0.00007 0.00007 0.00036 0.00013 0.00013 0.00036 0.00013 0.00013 -0.00007 0.00015 0.00015 -0.00007 0.00015 0.00015 0.00062 0.00062 0.00019 -0.00010 -0.00012 0.00022 -0.00010 -0.00012 0.00022 0.00019 -0.00009 -0.00009 -0.00009 -0.00022 0.00031 -0.00009 -0.00023 0.00031 0.00019 -0.00008 -0.00012 0.00019 -0.00008 -0.00012 0.00018 0.00051 0.00053 -0.00041 -0.00041 -0.00031 0.00018 0.00050 0.00053 -0.00041 -0.00041 -0.00031 -0.00024 0.00016 0.00016 0.00011 0.00011 -0.00031 -0.00024 0.00016 0.00016 0.00011 0.00011 -0.00031 -0.00095 0.00098 0.00001 -0.00009 0.00010 -0.00129 0.00133 0.00001 -0.00009 0.00010 0.00001 -0.00006 0.00003 -0.00008 0.00000 0.00002 0.00004 0.00007 -0.00002 0.00005 -0.00007 0.00001 -0.00098 0.00098 -0.00093 0.00103 0.00004 0.00001 0.00008 0.00005 -0.00005 0.00006 -0.00009 0.00002 -0.00134 0.00133 -0.00130 0.00137 -0.00001 0.00007 -0.00010 -0.00051 -0.00043 -0.00060 0.00051 0.00060 0.00043 -0.00002 0.00007 -0.00010 -0.00051 -0.00042 -0.00060 0.00051 0.00060 0.00042 -0.00029 0.00025 -0.00029 0.00024 0.00010 0.00010 0.00004 0.00004 0.00007 0.00008 0.00021 0.00007 0.00007 0.00021 0.00007 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00015 0.00010 0.00011 0.00015 0.00011 0.00011 -0.00010 -0.00011 -0.00018 -0.00022 -0.00018 0.00040 -0.00022 -0.00018 0.00040 0.00023 -0.00011 -0.00011 0.00020 -0.00064 0.00044 0.00020 -0.00064 0.00044 -0.00031 0.00040 -0.00010 -0.00030 0.00040 -0.00010 0.00017 0.00011 0.00011 -0.00031 -0.00031 0.00025 0.00017 0.00011 0.00011 -0.00031 -0.00031 0.00025 0.00033 -0.00020 -0.00020 0.00015 0.00015 -0.00023 0.00033 -0.00020 -0.00020 0.00016 0.00015 -0.00023 -0.00003 0.00002 0.00001 -0.00020 0.00021 -0.00008 0.00009 0.00000 -0.00021 0.00021 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00015 -0.00003 0.00015 0.00001 0.00028 -0.00027 -0.00007 0.00021 -0.00034 0.00008 0.00035 -0.00020 0.00000 0.00028 -0.00028 -0.00007 0.00021 -0.00035 0.00007 0.00035 -0.00021 -0.00046 -0.00122 -0.00046 -0.00123 0.00023 0.00023 0.00024 0.00024 0.00029 0.00016 0.00018 0.00029 0.00016 0.00018 0.00020 0.00006 0.00006 0.00034 0.00016 0.00016 0.00033 0.00016 0.00016 0.00008 0.00025 0.00025 0.00008 0.00025 0.00025 0.00052 0.00051 0.00001 -0.00032 -0.00030 0.00062 -0.00032 -0.00030 0.00062 0.00041 -0.00021 -0.00021 0.00011 -0.00086 0.00075 0.00011 -0.00086 0.00075 -0.00011 0.00033 -0.00022 -0.00011 0.00033 -0.00022 0.00035 0.00062 0.00064 -0.00071 -0.00072 -0.00005 0.00035 0.00061 0.00064 -0.00071 -0.00072 -0.00005 0.00008 -0.00003 -0.00004 0.00027 0.00027 -0.00054 0.00009 -0.00003 -0.00004 0.00027 0.00027 -0.00054 -0.00098 0.00099 0.00001 -0.00029 0.00031 -0.00137 0.00142 0.00001 -0.00030 0.00031 0.00003 -0.00009 0.00002 -0.00008 0.00002 0.00003 0.00006 0.00008 -0.00004 0.00008 -0.00009 0.00003 -0.00099 0.00101 -0.00094 0.00106 0.00003 0.00001 0.00007 0.00005 -0.00004 0.00006 -0.00008 0.00002 -0.00137 0.00147 -0.00133 0.00151 -0.00001 0.00036 -0.00037 -0.00058 -0.00022 -0.00094 0.00059 0.00095 0.00023 -0.00002 0.00035 -0.00038 -0.00059 -0.00022 -0.00095 0.00058 0.00095 0.00022 2.63524 2.82923 2.63524 2.82923 2.37239 2.37239 2.57872 2.57872 2.67258 2.68508 2.82180 2.67258 2.68509 2.82180 2.06321 2.06952 2.06952 2.88069 2.08804 2.08804 2.88069 2.08804 2.08804 2.08848 2.08500 2.08500 2.08848 2.08500 2.08500 2.02285 2.02285 2.04483 2.07103 2.14437 2.06779 2.07103 2.14437 2.06779 2.06903 2.10708 2.10708 2.15523 2.03996 2.08800 2.15523 2.03996 2.08800 2.15243 1.95112 2.17963 2.15243 1.95112 2.17963 1.86372 1.88716 1.88716 1.96751 1.96751 1.88765 1.86372 1.88717 1.88716 1.96751 1.96751 1.88765 1.91369 1.93735 1.93735 1.89017 1.89017 1.89385 1.91369 1.93735 1.93735 1.89017 1.89017 1.89385 0.00002 3.14158 3.14155 -1.02002 1.01993 -0.00002 -3.14159 3.14158 -1.01999 1.01996 0.00001 3.14159 -0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00001 -0.00003 3.14153 3.14157 -0.00007 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00018 3.14143 3.14142 -0.00016 -3.14159 -1.05394 1.05394 1.07166 -3.12387 -1.01599 -1.07166 1.01600 3.12388 -3.14159 -1.05394 1.05394 1.07166 -3.12387 -1.01599 -1.07166 1.01600 3.12388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000068 0.004889 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749542e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 9 10 8 9 11 8 10 12 17 18 19 15 20 21 16 22 23 24 25 26 27 28 29 1.3948 1.4978 1.3948 1.4978 1.2553 1.2553 1.3645 1.3645 1.4141 1.4208 1.4931 1.4141 1.4208 1.4931 1.0917 1.0951 1.0951 1.5242 1.1049 1.1049 1.5242 1.1049 1.1049 1.1051 1.1032 1.1032 1.1051 1.1032 1.1032 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 12 9 8 8 9 8 8 10 6 6 7 5 5 6 5 5 7 1 1 3 2 2 4 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 10 9 11 11 10 12 12 7 17 17 6 18 18 7 19 19 3 6 6 4 7 7 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.8714 115.8713 117.1599 118.6796 122.8804 118.44 118.6796 122.8805 118.4399 118.5229 120.7386 120.7385 123.479 116.9305 119.5905 123.4791 116.9304 119.5905 123.3317 111.7722 124.8959 123.3315 111.7722 124.896 106.7632 108.0911 108.0899 112.7708 112.7712 108.1571 106.7633 108.0914 108.0896 112.7708 112.7711 108.1572 109.6413 111.0039 111.0041 108.2833 108.2835 108.5402 109.6412 111.0039 111.0041 108.2832 108.2834 108.5405 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 6 15 20 21 4 7 16 22 23 6 18 7 19 7 17 7 17 5 18 5 18 1 3 1 3 6 17 6 17 5 19 5 19 2 4 2 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 0.0572 179.9421 179.9967 -58.426 58.4197 0.0776 -180.0811 179.9986 -58.424 58.4218 -0.001 180.0051 -0.0016 180.0044 -0.0011 179.9977 179.9963 -0.005 0.0023 -180.004 180.0049 -0.0014 0.0553 179.9381 180.0526 -0.0646 -0.0013 -180.0001 -180.0034 -0.0022 0.0027 179.9966 -179.9952 -0.0014 0.0682 179.9066 180.0661 -0.0955 -179.9993 -60.4066 60.4076 61.4351 -178.9721 -58.158 -61.435 58.1577 178.9719 -179.9987 -60.4062 60.4084 61.4354 -178.9721 -58.1575 -61.4348 58.1577 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,8,9,10,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5s6;s5s7;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610600 0.000000 2.302062 6.191587 0.000000 6.191558 2.301951 7.165301 0.000000 4.751949 4.751842 4.225406 4.225311 0.000000 2.334581 4.067065 2.384169 4.787533 2.417862 0.000000 4.067014 2.334669 4.787425 2.384286 2.417664 2.405400 0.000000 2.676465 2.676516 3.625397 3.625448 2.795401 1.390573 1.390572 0.000000 3.631697 4.876710 2.873469 4.971923 1.351950 1.385853 2.728875 2.378565 0.000000 4.876640 3.631538 4.971864 2.873437 1.351886 2.728945 1.385645 2.378486 2.297600 0.000000 1.369022 4.970068 1.239233 6.083706 3.735128 1.452302 3.744105 2.475501 2.470686 4.180829 0.000000 4.969986 1.368922 6.083653 1.239277 3.735013 3.744142 1.452398 2.475501 4.180856 2.470579 4.951001 0.000000 1.431659 5.851634 2.718941 7.577683 6.063414 3.662837 5.496486 4.106340 4.848213 6.288579 2.387391 6.345679 0.000000 5.851576 1.431632 7.577676 2.718848 6.063290 5.496505 3.662932 4.106361 6.288628 4.848068 6.345721 2.387350 6.982100 0.000000 2.398566 5.857851 4.207273 7.879527 7.127500 4.718882 6.096623 4.767160 6.030151 7.112951 3.675398 6.646619 1.513889 6.748578 0.000000 5.857744 2.398501 7.879485 4.207109 7.127329 6.096554 4.718894 4.767108 7.112953 6.029927 6.646615 3.675266 6.748545 1.513819 6.194602 0.000000 2.321527 2.321539 3.940631 3.940595 3.881201 2.151379 2.151379 1.085800 3.370392 3.370272 2.702597 2.702516 3.653216 3.653181 4.004414 4.004325 0.000000 4.057397 5.946297 2.627928 6.022694 2.052035 2.163902 3.813173 3.381158 1.085729 3.255078 2.724474 5.264412 5.061267 7.364218 6.399743 8.145147 4.295546 0.000000 5.946385 4.057272 6.022797 2.627835 2.052045 3.813408 2.163874 3.381241 3.255200 1.085894 5.264550 2.724412 7.364330 5.061124 8.145294 6.399545 4.295560 4.098600 0.000000 2.071376 6.475563 2.694067 8.109469 6.313506 4.004401 5.972911 4.606369 5.055987 6.657463 2.669499 6.895760 1.095495 7.628978 2.148861 7.428595 4.265216 5.131741 7.733047 0.000000 2.071288 6.476159 2.693938 8.109406 6.312990 4.003701 5.972465 4.605800 5.055365 6.657052 2.669318 6.895668 1.095543 7.630092 2.148940 7.430344 4.264783 5.131205 7.732746 1.788101 0.000000 6.476054 2.071299 8.110155 2.693980 6.313995 5.973228 4.004455 4.606320 6.658090 5.056268 6.896333 2.669391 7.629698 1.095498 7.429290 2.148825 4.264835 7.733712 5.132141 8.358341 8.165900 0.000000 6.475533 2.071277 8.108680 2.693859 6.312228 5.972190 4.003834 4.605883 6.656496 5.054815 6.895158 2.669380 7.629344 1.095519 7.429684 2.148831 4.265073 7.731827 5.130498 8.164300 8.358855 1.788101 0.000000 3.355997 6.926629 4.838988 8.970717 8.107678 5.689909 7.178455 5.836273 6.953210 8.163440 4.523808 7.738858 2.161513 7.763495 1.093536 7.108062 5.096529 7.220058 9.206893 2.498399 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2.655490 7.558283 4.631838 7.159203 5.930295 4.815966 4.675263 7.022481 6.154299 6.348343 3.956234 6.277724 2.158042 5.659247 1.095113 3.828090 8.016059 6.622101 7.071862 6.847757 2.497327 3.062975 6.542092 4.978003 5.277219 1.780211 1.758901 0.000000 0.6147406 0.3471666 0.2231111 -10.04072 -10.04070 -9.96229 -9.96228 -9.95485 -9.95483 -9.94256 -9.94254 -9.93984 -9.89990 -9.89990 -1.04039 -1.04018 -0.95575 -0.95573 -0.89893 -0.78246 -0.75479 -0.71842 -0.71558 -0.64016 -0.62212 -0.60384 -0.57973 -0.54097 -0.52406 -0.50773 -0.46835 -0.46688 -0.46055 -0.45908 -0.45890 -0.41304 -0.41234 -0.41099 -0.39586 -0.37981 -0.37428 -0.36973 -0.36733 -0.36424 -0.36341 -0.34812 -0.33250 -0.32924 -0.31165 -0.30883 -0.28378 -0.27050 -0.26867 -0.26539 -0.24746 -0.23874 -0.21782 -0.10874 -0.09888 -0.04205 0.01907 0.06407 0.07073 0.07927 0.08388 0.09894 0.10065 0.10412 0.11238 0.14019 0.14773 0.15243 0.15947 0.15957 0.15990 0.16723 0.17171 0.18108 0.18139 0.18210 0.18707 0.20079 0.20314 0.21624 0.21839 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7.218414 4.002535 6.665660 2.178470 6.803279 1.103201 6.224001 4.008636 6.648320 8.217767 2.549740 3.115503 7.592485 7.377626 1.789784 1.791111 0.000000 7.312001 3.397604 9.306059 4.883736 8.240019 7.374043 5.788145 5.991553 8.351822 7.053774 8.052294 4.581829 8.292591 2.162628 7.687932 1.105131 5.288282 9.401788 7.237832 8.970737 8.969575 2.550487 2.550488 8.586938 7.140033 7.141493 0.000000 5.861805 2.681205 7.903594 4.668150 7.300404 6.129116 4.902471 4.822376 7.219569 6.257696 6.666660 4.002504 6.803138 2.178468 6.223014 1.103201 4.008953 8.219060 6.649095 7.378596 7.591567 3.115498 2.549741 7.140334 5.845020 5.565351 1.789782 0.000000 5.861318 2.681227 7.902488 4.667636 7.299119 6.127972 4.901791 4.821599 7.218226 6.256695 6.665479 4.002537 6.803015 2.178471 6.223734 1.103202 4.008565 8.217557 6.648210 7.592398 7.377153 2.549739 3.115503 7.141192 5.564850 5.847443 1.789784 1.791115 0.000000 0.6132355 0.3143951 0.2089498 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 38601 LenC2= 6608 LenP2D= 21538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.316305582247 -781.408714388097 -0.092408805849 -781.457631058412 -0.048916670315 -781.058364653489 0.399266404923 -781.614618708892 -0.556254055403 -781.640690418047 -0.026071709156 -781.642180152324 -0.001489734276 -781.642276416026 -0.000096263703 -781.642292095176 -0.000015679149 -781.642280308997 0.000011786179 -781.642280427873 -0.000000118876 -781.642280460273 -0.000000032400 -781.642280534393 -0.000000074119 -781.642280554048 -0.000000019656 -781.642280554693 -0.000000000645 -781.642280554839 -0.000000000146 -781.642280554848 -0.000000000009 -781.642280555 17 7.791592318596e+02 -3.958432806377e+03 1.331947610815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21450193e-04 -2.29353575e+00 -2.75168336e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022564027 -0.005077119 0.000010502 -0.022612525 -0.005119263 -0.000040728 -0.024204620 0.008998298 0.000058499 0.024152302 0.008991592 -0.000042025 -0.000073107 0.007464997 0.000005804 0.007761906 -0.008297223 0.000059169 -0.007677851 -0.008515072 -0.000019864 -0.000014280 -0.018789872 -0.000025766 -0.010629388 0.027031534 0.000032592 0.010776181 0.027240736 -0.000015977 -0.002037114 0.002285066 -0.000112969 0.002069502 0.002374495 0.000084488 -0.022198803 -0.018118204 -0.000024046 0.022216973 -0.018093967 0.000027305 0.009830935 -0.000880009 -0.000053789 -0.009982149 -0.000895942 -0.000011568 0.000000308 -0.003112326 -0.000005187 -0.008463322 -0.000423570 -0.000007259 0.008374576 -0.000494605 -0.000000372 -0.005867749 0.004618688 0.003398243 -0.005863287 0.004607507 -0.003358592 0.005877267 0.004613838 -0.003388043 0.005868332 0.004619078 0.003374798 -0.005656442 -0.002844249 -0.000006475 0.001880636 -0.002321186 -0.005935006 0.001926843 -0.002337693 0.005979494 0.005705613 -0.002883464 0.000002853 -0.001870796 -0.002315678 0.005926498 -0.001853969 -0.002326385 -0.005912580 0.027240736 0.009167834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.656530093180 -781.656629108235 -0.000099015055 -781.656625759849 0.000003348386 -781.656629868061 -0.000004108212 -781.656603643880 0.000026224181 -781.656603267778 0.000000376102 -781.656603816308 -0.000000548530 -781.656603838558 -0.000000022250 -781.656603875987 -0.000000037429 -781.656603876423 -0.000000000436 -781.656603876438 -0.000000000015 -781.656603876452 -0.000000000014 -781.656603876 12 7.780471178104e+02 -3.910131724626e+03 1.308653263863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817501 -18.817501 -18.771695 -18.771695 -14.020266 -10.043235 -10.043215 -9.967316 -9.967315 -9.960036 -9.960026 -9.950849 -9.950836 -9.947720 -9.905182 -9.905182 -1.018692 -1.018531 -0.941264 -0.941217 -0.887956 -0.770320 -0.740908 -0.711322 -0.708361 -0.629887 -0.614353 -0.594867 -0.574297 -0.538387 -0.516016 -0.494218 -0.464468 -0.463573 -0.447450 -0.446242 -0.445575 -0.409870 -0.409698 -0.402864 -0.389623 -0.378348 -0.371455 -0.367747 -0.361964 -0.359990 -0.359545 -0.350907 -0.331674 -0.328700 -0.314172 -0.313488 -0.281278 -0.268353 -0.266950 -0.260546 -0.247363 -0.238365 -0.216961 -0.111064 -0.101466 -0.045695 0.007998 0.040285 0.043441 0.077082 0.080570 0.088118 0.095594 0.098369 0.105324 0.134839 0.139186 0.149135 0.149935 0.153629 0.154042 0.156020 0.164192 0.179358 0.180046 0.180254 0.181119 0.186574 0.188645 0.200426 0.223058 0.230855 0.238046 0.241900 0.252893 0.260752 0.261295 0.269607 0.271038 0.271820 0.276346 0.280624 0.292473 0.295759 0.306310 0.312321 0.319457 0.328443 0.333359 0.350956 0.369073 0.376499 0.376538 0.385788 0.392530 0.411857 0.420898 0.436509 0.448551 0.450895 0.460896 0.462347 0.484362 0.498022 0.509585 0.517676 0.559789 0.601201 0.605409 0.616558 0.618601 0.665893 0.679356 0.710593 0.710921 0.713590 0.767415 0.779896 0.802008 0.820500 0.823309 0.833459 0.849611 0.851973 0.854479 0.858717 0.902587 0.933940 0.943715 0.959906 0.963280 0.985809 1.002171 1.054934 1.054936 1.068204 1.069121 1.070081 1.070738 1.072570 1.102214 1.164823 1.197040 1.198593 1.216383 1.250131 1.254842 1.301320 1.360514 1.466440 1.652758 1.662835 1.744362 1.753755 22.270156 22.443863 22.479516 22.483277 22.533447 22.564768 22.606167 22.610191 22.615559 22.660358 22.724068 31.505030 41.501474 41.505074 41.543536 41.543597 29.115592 29.115593 29.117038 29.117060 22.046314 15.954819 15.956962 15.959684 15.959757 15.953621 15.954751 15.952803 15.952655 15.953173 15.956521 15.956539 2.480402 2.485134 2.807998 2.806398 1.835304 1.736521 1.674105 1.564882 1.575805 1.680394 1.669350 1.584984 1.618249 1.616921 1.763702 1.410183 1.666941 1.480264 1.150869 1.148204 1.626308 2.175589 2.327194 1.127566 1.353512 1.402173 1.454352 1.528462 1.337902 1.240016 1.260929 1.579910 1.196198 1.261252 2.097262 2.076407 1.495004 2.204224 2.177885 1.461347 2.413410 2.465142 1.982022 1.789540 1.822447 2.114910 2.163176 2.234362 2.289391 1.143274 1.268628 1.962422 1.138952 1.140203 1.283628 1.606658 1.657650 1.311327 1.123653 1.119943 1.136917 2.085424 1.638894 1.387306 1.178116 1.189345 1.438737 1.812827 1.809207 2.263169 1.180900 1.121710 1.259108 1.009476 1.911072 1.407043 1.434303 1.681088 1.426304 1.180419 1.449706 1.628060 1.760723 2.475913 1.214075 1.236624 1.301614 1.892070 2.537129 1.783177 2.475929 1.498387 2.048233 1.376788 2.640339 2.764302 2.320398 1.495782 2.170032 2.011199 1.971670 3.179555 1.574441 2.341655 1.853117 3.089750 2.339216 2.834612 3.043847 2.038138 2.055484 2.204013 2.332603 2.673638 2.271077 2.658404 2.764118 2.491603 2.439707 2.704014 2.478143 2.772072 2.571621 2.948433 2.850618 2.983726 2.972656 3.026362 2.914655 2.760490 2.977132 2.774246 2.771628 2.461846 2.461675 2.717311 2.596767 2.644079 2.647917 2.669904 3.043909 3.049476 2.883592 2.989128 3.085620 2.715161 2.769416 2.697459 3.127106 3.672743 5.088144 5.020519 5.386586 5.400831 57.410317 57.413561 57.405444 57.405133 57.396661 57.402774 57.388296 57.383080 57.396160 57.389775 57.387353 80.068653 105.849475 105.848606 105.839989 105.840464 7.780471178104D+02 PT1042.099S 2017-06-11T09:29:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.262330 -0.262277 -0.232975 -0.233027 0.019185 0.242598 0.242701 -0.362695 -0.438949 -0.438962 0.177551 0.177508 -0.224108 -0.224096 -0.681553 -0.681542 0.326198 0.291093 0.291030 0.229276 0.229254 0.229281 0.229266 0.220013 0.229375 0.229409 0.220051 0.229369 0.229355 0.00000 -10.04323 -10.04322 -9.96732 -9.96732 -9.96004 -9.96003 -9.95085 -9.95084 -9.94772 -9.90518 -9.90518 -1.01869 -1.01853 -0.94126 -0.94122 -0.88796 -0.77032 -0.74091 -0.71132 -0.70836 -0.62989 -0.61435 -0.59487 -0.57430 -0.53839 -0.51602 -0.49422 -0.46447 -0.46357 -0.44745 -0.44624 -0.44558 -0.40987 -0.40970 -0.40286 -0.38962 -0.37835 -0.37145 -0.36775 -0.36196 -0.35999 -0.35955 -0.35091 -0.33167 -0.32870 -0.31417 -0.31349 -0.28128 -0.26835 -0.26695 -0.26055 -0.24736 -0.23836 -0.21696 -0.11106 -0.10147 -0.04569 0.00800 0.04028 0.04344 0.07708 0.08057 0.08812 0.09559 0.09837 0.10532 0.13484 0.13919 0.14913 0.14993 0.15363 0.15404 0.15602 0.16419 0.17936 0.18005 0.18025 0.18112 0.18657 0.18864 0.20043 0.22306 0.23085 0.23805 0.24190 0.25289 0.26075 0.26129 0.26961 0.27104 0.27182 0.27635 0.28062 0.29247 0.29576 0.30631 0.31232 0.31946 0.32844 0.33336 0.35096 0.36907 0.37650 0.37654 0.38579 0.39253 0.41186 0.42090 0.43651 0.44855 0.45089 0.46090 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85926 0.95034 0.90505 1.13573 1.02433 1.25319 0.35342 0.20108 0.46977 1.13241 0.85926 0.95034 0.90505 1.13574 1.02432 1.25319 0.35343 0.20107 0.46977 1.13254 0.85914 0.97658 0.85976 1.11305 1.24564 1.01392 0.25589 0.40658 0.37973 1.13254 0.85914 0.97658 0.85976 1.11304 1.24566 1.01392 0.25587 0.40659 0.37973 1.15982 0.83026 0.89471 0.76047 0.92448 1.17201 0.81001 -0.13415 0.28931 0.28797 1.17432 0.81389 0.75367 0.45323 0.90065 0.92413 0.79505 -0.14053 -0.15820 0.24555 1.17432 0.81389 0.75367 0.45323 0.90066 0.92412 0.79505 -0.14054 -0.15819 0.24555 1.17442 0.81384 0.75752 0.59744 0.91589 0.98253 0.69788 0.00254 0.20773 0.18945 1.17445 0.81399 0.76928 0.55734 0.93283 0.92309 0.71270 0.16234 0.17401 0.19296 1.17445 0.81399 0.76928 0.55734 0.93284 0.92309 0.71270 0.16234 0.17400 0.19296 1.17459 0.81382 0.80184 0.25428 0.91485 0.80367 0.73654 0.07255 0.08345 0.17098 1.17459 0.81382 0.80184 0.25428 0.91485 0.80367 0.73654 0.07255 0.08345 0.17098 1.17445 0.81421 0.75138 0.60121 0.74210 0.84935 0.98068 0.07124 0.03697 0.19932 1.17445 0.81421 0.75138 0.60121 0.74212 0.84933 0.98068 0.07124 0.03696 0.19932 1.17421 0.81437 0.72603 0.68294 0.92546 0.85983 0.93677 0.20707 0.11672 0.22836 1.17421 0.81437 0.72603 0.68294 0.92546 0.85983 0.93677 0.20707 0.11672 0.22836 0.50613 0.17955 0.51037 0.20353 0.51037 0.20353 0.51258 0.25383 0.51259 0.25384 0.51258 0.25382 0.51259 0.25384 0.50692 0.27715 0.50866 0.26030 0.50866 0.26030 0.50692 0.27715 0.50866 0.26030 0.50866 0.26030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.284564 -0.284565 -0.242829 -0.242829 0.005117 0.238227 0.238229 -0.339221 -0.412990 -0.412990 0.173428 0.173427 -0.220892 -0.220892 -0.671760 -0.671759 0.314319 0.286098 0.286097 0.233591 0.233570 0.233596 0.233565 0.215937 0.231036 0.231041 0.215937 0.231037 0.231040 0.00000 -8.61340365e-05 -2.35691083e+00 1.71515855e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -5.9907 0.0004 5.9907 -93.2603 -93.2275 -92.2957 0.0000 -0.0093 0.0010 -0.3325 -0.2996 0.6321 0.0000 -0.0093 0.0010 -0.0084 -24.8003 -0.0524 0.0047 -78.7989 -0.0106 0.0003 9.5707 -0.0171 -0.0187 -4139.6677 -2408.4524 -114.8929 0.0520 -1.0767 0.0121 0.0005 -0.7416 -0.0013 -905.1129 -677.1602 -403.5835 0.0029 -0.2290 0.0101 0 -781.6566039 5.996E-9 1.272E-4 -0.247211,-0.2227688,0.4699798,0.0000145,-0.0069285,0.0007219 C01 [X(C11H13N1O4)] -0.0000861 -2.3569108 0.0001715 @ -0.000237780 0.000077266 -0.000066753 0.000237699 0.000078496 0.000091241 -0.000182519 0.000110060 -0.000092176 0.000181840 0.000110069 0.000127657 -0.000000541 0.000222428 -0.000001853 -0.000148009 0.000069413 -0.000081511 0.000148592 0.000070721 0.000104942 -0.000000233 -0.000004562 0.000005000 -0.000062898 -0.000098036 -0.000016084 0.000064039 -0.000098377 0.000018121 0.000205545 -0.000413803 0.000239603 -0.000204805 -0.000415725 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Gaussian 09 GINC-KIMIK2027 CBGUSER 000078340 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,10,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5s6;s5s7;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3967.inp" -scrdir="/scratch/" chk=000078340-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 000078340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000127 0.005185 0.002318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.7747830645 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,8,9,10,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5s6;s5s7;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882019 0.000000 2.333491 6.412652 0.000000 6.412650 2.333492 7.307820 0.000000 4.844774 4.844776 4.260663 4.260661 0.000000 2.391587 4.193725 2.439210 4.869724 2.453423 0.000000 4.193721 2.391588 4.869724 2.439211 2.453424 2.430884 0.000000 2.780261 2.780265 3.713499 3.713501 2.853977 1.414113 1.414113 0.000000 3.700744 5.006469 2.896258 5.040507 1.364471 1.420800 2.771228 2.438614 0.000000 5.006466 3.700747 5.040505 2.896260 1.364469 2.771226 1.420802 2.438615 2.328791 0.000000 1.394750 5.183984 1.255291 6.236235 3.785272 1.493133 3.826476 2.553767 2.503746 4.261445 0.000000 5.183982 1.394753 6.236235 1.255291 3.785270 3.826477 1.493132 2.553769 4.261446 2.503747 5.106157 0.000000 1.497813 6.219420 2.754354 7.882231 6.194839 3.774613 5.691308 4.277549 4.951041 6.472566 2.451921 6.642480 0.000000 6.219423 1.497814 7.882235 2.754354 6.194841 5.691313 3.774615 4.277555 6.472570 4.951044 6.642484 2.451924 7.463667 0.000000 2.425614 6.228349 4.243481 8.201689 7.255703 4.804578 6.282520 4.910660 6.125125 7.294866 3.721597 6.947652 1.524221 7.254957 0.000000 6.228358 2.425617 8.201698 4.243483 7.255708 6.282530 4.804582 4.910669 7.294874 6.125131 6.947661 3.721602 7.254962 1.524221 6.740814 0.000000 2.452702 2.452705 4.053216 4.053218 3.945672 2.183949 2.183948 1.091695 3.437574 3.437575 2.800546 2.800547 3.863223 3.863229 4.184327 4.184338 0.000000 4.062832 6.080975 2.578164 6.106604 2.101088 2.180501 3.866258 3.432140 1.095112 3.311272 2.696877 5.355805 5.078419 7.555631 6.416411 8.332855 4.347908 0.000000 6.080972 4.062833 6.106604 2.578163 2.101086 3.866257 2.180502 3.432140 3.311274 1.095113 5.355806 2.696875 7.555627 5.078420 8.332847 6.416414 4.347908 4.193273 0.000000 2.119420 6.822019 2.691387 8.377505 6.396310 4.082942 6.132289 4.748729 5.112753 6.796741 2.701446 7.160399 1.104863 8.093680 2.201722 7.931811 4.453533 5.099205 7.881235 0.000000 2.119403 6.822080 2.691981 8.378012 6.397358 4.083506 6.133064 4.749245 5.113636 6.797736 2.701379 7.161131 1.104862 8.093319 2.201727 7.930819 4.453725 5.100051 7.882334 1.789483 0.000000 6.821839 2.119424 8.377237 2.691237 6.396100 6.132107 4.082815 4.748594 6.796526 5.112583 7.160216 2.701437 8.093444 1.104862 7.931589 2.201723 4.453456 7.881001 5.099049 8.796856 8.612671 0.000000 6.822261 2.119401 8.378283 2.692130 6.397567 6.133252 4.083634 4.749386 6.797954 5.113809 7.161317 2.701392 8.093551 1.104862 7.931028 2.201726 4.453810 7.882570 5.100204 8.613178 8.796859 1.789484 0.000000 3.397603 7.311991 4.883738 9.306051 8.240016 5.788143 7.374034 5.991545 7.053771 8.351816 4.581826 8.052285 2.162629 8.292584 1.105131 7.687928 5.288272 7.237833 9.401782 2.550487 2.550492 8.970487 8.969808 0.000000 2.681206 5.861586 4.668064 7.903300 7.300215 4.902362 6.128920 4.822232 6.257551 7.219358 4.002493 6.666452 2.178468 6.802854 1.103202 6.222739 4.008855 6.648974 8.218827 3.115499 2.549742 7.378103 7.591458 1.789783 0.000000 2.681217 5.861509 4.667718 7.902755 7.299290 4.901886 6.128138 4.821718 6.256824 7.218414 4.002534 6.665659 2.178470 6.803279 1.103201 6.224001 4.008636 6.648320 8.217766 2.549741 3.115502 7.592485 7.377625 1.789785 1.791111 0.000000 7.312001 3.397604 9.306059 4.883736 8.240019 7.374043 5.788145 5.991553 8.351822 7.053774 8.052293 4.581829 8.292591 2.162627 7.687932 1.105131 5.288282 9.401788 7.237832 8.970738 8.969575 2.550487 2.550488 8.586938 7.140033 7.141492 0.000000 5.861805 2.681205 7.903594 4.668151 7.300404 6.129116 4.902472 4.822377 7.219569 6.257697 6.666660 4.002504 6.803138 2.178468 6.223014 1.103201 4.008954 8.219061 6.649095 7.378597 7.591567 3.115498 2.549741 7.140334 5.845020 5.565351 1.789781 0.000000 5.861318 2.681227 7.902487 4.667636 7.299118 6.127971 4.901791 4.821599 7.218225 6.256695 6.665478 4.002536 6.803014 2.178471 6.223734 1.103202 4.008565 8.217557 6.648209 7.592399 7.377153 2.549738 3.115503 7.141192 5.564851 5.847443 1.789784 1.791115 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,8,9,10,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s5s6;s5s7;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6132355 0.3143951 0.2089498 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= 7503 NPrTT= 38601 LenC2= 6608 LenP2D= 21538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.336999976983 -781.420706152991 -0.083706176008 -781.450050678073 -0.029344525082 -781.059042991826 0.391007686247 -781.633048421062 -0.574005429236 -781.654890569554 -0.021842148491 -781.656491750503 -0.001601180949 -781.656607331123 -0.000115580620 -781.656627162962 -0.000019831839 -781.656629978190 -0.000002815227 -781.656603700642 0.000026277548 -781.656603807046 -0.000000106405 -781.656603790695 0.000000016351 -781.656603860710 -0.000000070014 -781.656603877456 -0.000000016747 -781.656603877842 -0.000000000386 -781.656603877880 -0.000000000038 -781.656603877892 -0.000000000012 -781.656603878 18 7.780471209936e+02 -3.910131802689e+03 1.308653294753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.49D+02 1.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.16D+02 3.70D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.63D-01 1.29D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.32D-03 4.35D-03. 61 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 3.32D-07 8.05D-05. 14 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 2.91D-11 8.20D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 2.64D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.041 0.000 167.149 0.023 0.004 74.572 339.997 0.000 306.062 0.056 0.018 115.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.600S 2017-06-13T11:35:27.000+02:00 -18.81750 -18.81750 -18.77170 -18.77170 -14.02027 -10.04323 -10.04322 -9.96732 -9.96732 -9.96004 -9.96003 -9.95085 -9.95084 -9.94772 -9.90518 -9.90518 -1.01869 -1.01853 -0.94126 -0.94122 -0.88796 -0.77032 -0.74091 -0.71132 -0.70836 -0.62989 -0.61435 -0.59487 -0.57430 -0.53839 -0.51602 -0.49422 -0.46447 -0.46357 -0.44745 -0.44624 -0.44558 -0.40987 -0.40970 -0.40286 -0.38962 -0.37835 -0.37145 -0.36775 -0.36196 -0.35999 -0.35955 -0.35091 -0.33167 -0.32870 -0.31417 -0.31349 -0.28128 -0.26835 -0.26695 -0.26055 -0.24736 -0.23836 -0.21696 -0.11106 -0.10147 -0.04569 0.00800 0.04028 0.04344 0.07708 0.08057 0.08812 0.09559 0.09837 0.10532 0.13484 0.13919 0.14913 0.14993 0.15363 0.15404 0.15602 0.16419 0.17936 0.18005 0.18025 0.18112 0.18657 0.18864 0.20043 0.22306 0.23085 0.23805 0.24190 0.25289 0.26075 0.26129 0.26961 0.27104 0.27182 0.27635 0.28062 0.29247 0.29576 0.30631 0.31232 0.31946 0.32844 0.33336 0.35096 0.36907 0.37650 0.37654 0.38579 0.39253 0.41186 0.42090 0.43651 0.44855 0.45089 0.46090 0.46235 0.48436 0.49802 0.50958 0.51768 0.55979 0.60120 0.60541 0.61656 0.61860 0.66589 0.67936 0.71059 0.71092 0.71359 0.76742 0.77990 0.80201 0.82050 0.82331 0.83346 0.84961 0.85197 0.85448 0.85872 0.90259 0.93394 0.94371 0.95991 0.96328 0.98581 1.00217 1.05493 1.05494 1.06820 1.06912 1.07008 1.07074 1.07257 1.10221 1.16482 1.19704 1.19859 1.21638 1.25013 1.25484 1.30132 1.36051 1.46644 1.65276 1.66284 1.74436 1.75376 22.27016 22.44386 22.47952 22.48328 22.53345 22.56477 22.60617 22.61019 22.61556 22.66036 22.72407 31.50503 41.50147 41.50507 41.54354 41.54360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.284563 -0.284565 -0.242829 -0.242829 0.005117 0.238228 0.238228 -0.339221 -0.412990 -0.412990 0.173428 0.173427 -0.220892 -0.220892 -0.671760 -0.671759 0.314319 0.286098 0.286097 0.233591 0.233570 0.233596 0.233565 0.215937 0.231036 0.231041 0.215937 0.231037 0.231040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.284563 -0.284565 -0.242829 -0.242829 0.005117 0.238228 0.238228 -0.024902 -0.126892 -0.126893 0.173428 0.173427 0.246269 0.246269 0.006254 0.006254 0.00000 -2.66145208e-06 -2.35690933e+00 -1.79102472e-04 1.86040816e+02 1.34145020e-04 1.67149071e+02 2.25435862e-02 3.53041499e-03 7.45721726e+01 -8.2483 -3.5579 -3.4834 -0.0008 -0.0006 0.0009 17.5777 32.3335 53.1498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5142 32.3335 53.1498 59.1030 65.4861 84.7114 104.7088 106.8944 176.1714 190.0608 203.1325 242.4979 246.0028 270.6346 305.8789 313.9023 342.9459 379.4584 424.3749 429.5954 441.4980 527.9762 634.2457 678.0410 709.4536 725.1134 743.1793 780.2557 797.9619 798.1485 814.2063 827.2488 910.2975 943.7598 979.3002 984.6346 1006.9360 1018.2609 1021.4375 1058.7810 1070.3238 1112.3053 1112.7575 1135.7662 1135.8597 1163.2882 1192.8660 1249.4109 1249.5256 1278.0317 1305.3188 1315.8845 1357.3164 1359.9503 1400.2241 1400.6854 1418.8898 1424.3482 1462.8600 1463.0735 1472.4215 1473.2033 1484.9735 1485.9296 1548.9203 1582.6587 1621.2339 1626.0748 2998.1184 2998.2225 3013.3727 3013.4405 3072.5109 3072.5339 3094.3938 3094.6521 3110.3350 3110.4708 3153.3187 3157.6078 3197.1351 3.2233 2.7235 3.8806 3.4214 7.7389 2.6098 2.5623 4.1398 2.4457 2.4891 4.7250 1.4236 1.4996 5.7783 6.3365 4.3427 5.3769 4.4602 5.0900 4.6077 5.3732 5.5697 9.0573 8.4854 9.3413 2.2457 7.9327 7.8742 1.1003 1.1081 3.7124 3.9793 6.7570 1.6690 1.5240 1.4053 5.0796 2.3908 2.2970 8.9038 2.8916 2.2442 2.2467 1.4672 1.4670 2.2368 2.1669 1.1325 1.1326 3.3994 1.3088 8.9845 1.3691 1.4475 1.2644 1.2702 3.0487 2.7303 1.0400 1.0400 1.0597 1.0623 1.0712 1.0687 6.0308 6.4567 10.8046 11.7262 1.0358 1.0358 1.0582 1.0582 1.1067 1.1067 1.0985 1.0984 1.1028 1.1028 1.0903 1.0952 1.0934 0.0006 0.0017 0.0065 0.0070 0.0196 0.0110 0.0166 0.0279 0.0447 0.0530 0.1149 0.0493 0.0535 0.2494 0.3493 0.2521 0.3726 0.3784 0.5401 0.5010 0.6171 0.9148 2.1467 2.2984 2.7702 0.6957 2.5814 2.8244 0.4128 0.4159 1.4500 1.6045 3.2989 0.8759 0.8611 0.8027 3.0345 1.4605 1.4120 5.8808 1.9517 1.6359 1.6391 1.1151 1.1152 1.7834 1.8166 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