Gaussian 09 GINC-KIMIK2024 CBGUSER 000214632 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15241.inp" -scrdir="/scratch/" chk=000214632.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000214632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 9 10 10 11 11 12 12 12 13 13 14 7 9 8 15 15 23 24 7 8 10 8 9 12 11 15 13 16 14 17 18 19 20 14 21 22 1.3876 1.3977 1.2123 1.2178 1.3871 1.0096 1.008 1.4002 1.4776 1.4108 1.501 1.3478 1.4847 1.4069 1.51 1.3896 1.0952 1.3901 1.0869 1.1035 1.1012 1.1052 1.4087 1.0892 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 15 23 7 7 8 8 8 9 1 1 5 2 2 5 1 1 6 5 5 13 7 7 14 6 6 6 18 18 19 10 10 14 11 11 13 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 23 24 24 8 10 10 9 12 12 5 11 11 5 6 6 6 15 15 13 16 16 14 17 17 18 19 20 19 20 20 14 21 21 13 22 22 4 9 9 117.7729 119.5743 122.6168 116.9857 120.7102 117.8733 121.4157 120.451 116.347 123.2011 122.5434 114.506 122.9505 123.2743 122.6723 114.053 124.466 108.489 127.0436 120.254 118.4201 121.3258 117.6263 120.2788 122.0944 111.4678 111.1895 112.515 106.6035 107.7311 107.0316 120.4133 120.1153 119.4712 120.8824 119.6836 119.434 121.2494 123.1978 115.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 23 23 24 24 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 5 5 1 1 6 6 5 5 16 16 7 7 17 17 10 10 21 21 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 9 9 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 5 11 6 15 3 9 3 9 1 11 1 11 2 6 2 6 13 16 13 16 2 5 2 5 1 15 1 15 18 19 20 18 19 20 14 17 14 17 3 4 3 4 14 21 14 21 13 22 13 22 11 22 11 22 0.0836 -179.9818 -0.0009 179.5998 4.8914 -176.9058 174.1842 -7.613 -0.4555 179.6154 179.8611 -0.068 -179.0902 0.6822 0.5818 -179.6458 -0.0322 179.9297 -179.7132 0.2487 179.1705 -0.6034 -1.1606 179.0655 0.2875 -179.2381 -179.3579 1.1165 27.3388 -91.462 148.4882 -153.0023 88.1968 -31.8529 -179.8545 0.3965 0.0799 -179.6692 -156.5756 25.2606 23.012 -155.1518 0.1172 -179.9841 -179.8436 0.0551 0.0077 -179.9596 179.7519 -0.2154 -0.1053 179.8621 179.9954 -0.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5446 LenP2D= 18815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.60D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00462 0.01017 0.01487 0.01685 0.01747 0.01816 0.01862 0.01940 0.02000 0.02043 0.02055 0.02095 0.02106 0.02126 0.02155 0.02255 0.04186 0.04833 0.07016 0.07447 0.15023 0.15191 0.15956 0.15994 0.16000 0.16002 0.16018 0.16172 0.16266 0.21223 0.22002 0.22934 0.24132 0.24484 0.24999 0.25020 0.25236 0.25581 0.26174 0.31060 0.32255 0.33101 0.33338 0.33639 0.33810 0.34229 0.34344 0.34599 0.34946 0.35163 0.39010 0.41038 0.41562 0.44201 0.44550 0.45634 0.45782 0.46156 0.46409 0.46708 0.47799 0.50085 0.59847 0.80784 0.96247 RFO step: Lambda=-3.32370220D-08. 1 2 3 0.00150574 0.00000344 0.00000000 0.00000335 0.00000025 0.00000025 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 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 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 2.65353 2.67099 2.40882 2.39743 2.61001 1.92490 1.92496 2.67670 2.80425 2.68565 2.82018 2.61214 2.85300 2.66772 2.84959 2.65313 2.06881 2.65808 2.06715 2.08202 2.08478 2.08486 2.68961 2.06848 2.06943 2.08990 2.06106 2.11482 2.10730 2.10372 2.06220 2.11727 2.08161 2.04304 2.15854 2.10812 2.04088 2.13419 2.12498 2.12683 2.03138 2.15164 1.93591 2.19564 2.10332 2.04936 2.13051 2.06714 2.09061 2.12543 1.89167 1.94587 1.94563 1.91843 1.91783 1.84434 2.09528 2.09754 2.09036 2.10423 2.08577 2.09318 2.14531 2.13288 2.00499 0.00007 -3.14154 -0.00006 3.14146 0.00011 -3.14152 3.14154 -0.00009 -0.00001 3.14159 3.14156 -0.00002 3.14154 -0.00004 -0.00004 3.14157 0.00002 -3.14159 3.14159 -0.00002 -3.14153 0.00005 0.00024 -3.14136 0.00000 -3.14152 3.14140 -0.00012 -0.00369 -2.11745 2.10917 3.13809 1.02433 -1.03224 -3.14156 0.00003 0.00002 -3.14157 -3.14098 0.00064 0.00054 -3.14102 -0.00001 3.14158 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00001 0.00001 3.14158 -3.14158 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00011 0.00001 0.00000 0.00000 0.00001 0.00003 0.00007 -0.00010 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00019 0.00013 0.00002 0.00001 -0.00003 0.00007 -0.00006 -0.00001 -0.00008 -0.00011 0.00020 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00020 0.00014 -0.00051 0.00021 0.00029 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00016 -0.00008 -0.00006 -0.00002 0.00010 0.00015 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00009 -0.00008 -0.00007 -0.00014 0.00002 -0.00004 0.00435 0.00507 0.00474 0.00425 0.00497 0.00464 -0.00003 -0.00003 0.00001 0.00001 -0.00034 -0.00036 -0.00029 -0.00030 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00003 0.00004 -0.00003 -0.00006 0.00010 0.00007 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00014 -0.00013 0.00000 -0.00009 0.00014 0.00006 0.00017 0.00019 0.00017 0.00003 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00020 -0.00017 -0.00012 -0.00009 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00008 0.00013 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00002 -0.00002 0.00003 0.00010 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00015 0.00010 0.00005 0.00001 -0.00006 0.00007 -0.00006 -0.00001 -0.00009 -0.00014 0.00023 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00009 -0.00017 0.00011 -0.00056 0.00021 0.00031 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00014 -0.00007 0.00000 -0.00001 0.00007 0.00020 -0.00008 -0.00009 0.00009 0.00008 -0.00005 -0.00005 0.00000 0.00000 0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 0.00000 0.00001 -0.00022 -0.00021 -0.00007 -0.00022 0.00017 0.00002 0.00452 0.00526 0.00491 0.00429 0.00503 0.00467 0.00000 -0.00001 -0.00001 -0.00001 -0.00055 -0.00053 -0.00041 -0.00039 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 2.65345 2.67112 2.40877 2.39741 2.61002 1.92492 1.92497 2.67671 2.80423 2.68565 2.82028 2.61212 2.85298 2.66774 2.84969 2.65314 2.06881 2.65806 2.06716 2.08205 2.08482 2.08479 2.68963 2.06848 2.06944 2.08994 2.06104 2.11484 2.10730 2.10369 2.06223 2.11727 2.08166 2.04289 2.15863 2.10817 2.04089 2.13413 2.12505 2.12677 2.03136 2.15155 1.93577 2.19587 2.10333 2.04936 2.13049 2.06719 2.09057 2.12543 1.89176 1.94570 1.94574 1.91787 1.91804 1.84466 2.09526 2.09755 2.09037 2.10423 2.08576 2.09319 2.14524 2.13303 2.00492 0.00006 -3.14154 0.00001 -3.14152 0.00003 3.14157 -3.14155 -0.00001 -0.00007 3.14154 3.14155 -0.00002 -3.14159 0.00000 -0.00003 3.14157 0.00001 -3.14159 -3.14155 0.00003 -3.14153 0.00006 0.00002 -3.14157 -0.00007 3.14145 3.14157 -0.00010 0.00083 -2.11219 2.11408 -3.14081 1.02936 -1.02756 -3.14156 0.00003 0.00001 -3.14158 -3.14153 0.00011 0.00013 -3.14142 0.00001 3.14159 -3.14157 0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.008439 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.580856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 5 6 6 6 7 9 10 10 11 11 12 12 12 13 13 14 7 9 8 15 15 23 24 7 8 10 8 9 12 11 15 13 16 14 17 18 19 20 14 21 22 1.4042 1.4134 1.2747 1.2687 1.3812 1.0186 1.0186 1.4164 1.4839 1.4212 1.4924 1.3823 1.5097 1.4117 1.5079 1.404 1.0948 1.4066 1.0939 1.1018 1.1032 1.1033 1.4233 1.0946 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 15 15 23 7 7 8 8 8 9 1 1 5 2 2 5 1 1 6 5 5 13 7 7 14 6 6 6 18 18 19 10 10 14 11 11 13 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 23 24 24 8 10 10 9 12 12 5 11 11 5 6 6 6 15 15 13 16 16 14 17 17 18 19 20 19 20 20 14 21 21 13 22 22 4 9 9 119.7427 118.0902 121.1705 120.7393 120.5341 118.1554 121.3105 119.2675 117.0575 123.675 120.7865 116.9336 122.2799 121.7523 121.8584 116.3893 123.2799 110.9192 125.8009 120.5114 117.4194 122.0692 118.4386 119.7832 121.7782 108.3845 111.49 111.4764 109.9181 109.8836 105.673 120.0509 120.1802 119.7689 120.5637 119.5056 119.9306 122.9173 122.2051 114.8776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 23 23 24 24 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 5 5 1 1 6 6 5 5 16 16 7 7 17 17 10 10 21 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 9 9 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 5 11 6 15 3 9 3 9 1 11 1 11 2 6 2 6 13 16 13 16 2 5 2 5 1 15 1 15 18 19 20 18 19 20 14 17 14 17 3 4 3 4 14 21 14 21 13 22 13 22 11 22 11 0.0039 -179.9968 -0.0034 -180.0074 0.006 180.0041 -180.0032 -0.0051 -0.0009 179.9998 179.998 -0.0013 -180.0033 -0.0025 -0.0021 179.9987 0.001 -179.9999 -180.0002 -0.0011 -179.9963 0.003 0.014 -179.9867 -0.0001 180.0044 179.9889 -0.0066 -0.2115 -121.3208 120.8465 -180.2007 58.69 -59.1428 -179.9981 0.0019 0.0012 -179.9987 -179.9652 0.0368 0.0308 -179.9673 -0.0006 179.9993 -179.9996 0.0003 -0.0008 -179.9996 -180.0008 0.0003 0.0005 179.9993 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 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0.00530 -0.06687 0.03071 0.01947 -0.02800 -0.00273 -0.05000 0.07175 -0.26241 -0.60157 -0.74749 0.08181 1.44298 0.12315 -0.42910 -0.31382 0.56989 -0.28664 -0.02264 0.45255 -0.28336 0.58870 -0.45567 0.11507 -0.10249 0.19233 0.07542 0.15912 -0.40524 0.06758 0.17237 -0.40736 0.73716 0.24362 -0.04124 0.48216 -0.01663 0.13544 0.23744 0.02583 -0.02963 -0.10561 -0.03004 0.13616 -0.02148 0.09889 0.31735 0.04584 -0.26963 -0.03574 0.22594 0.00714 -0.06726 0.05045 -0.31782 0.10495 0.19151 -0.16930 0.18172 0.63206 0.48088 -0.17512 -0.00678 -0.13633 0.26383 -0.03152 -0.23169 0.13582 0.38589 -0.41471 0.87295 -0.73216 0.28745 -1.25672 1.30736 -0.57097 0.16400 0.14758 0.64154 -0.26607 -0.89546 0.71906 0.74683 -1.23723 0.37699 0.11190 0.01808 0.26301 0.16157 0.60975 0.26059 0.05388 0.57717 0.29265 -0.22274 0.03582 0.10698 0.40220 0.06800 0.60873 0.00983 -0.22845 -0.01565 0.36729 -0.00162 0.00595 0.01394 0.03486 0.01387 -0.03567 0.01976 -0.00984 -0.01544 0.00879 -0.00877 -0.03206 0.03331 -0.00454 0.02167 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85937 0.94382 0.90196 1.00847 1.19196 1.25967 0.16942 0.36624 0.45638 1.13243 0.85923 0.97212 0.83990 1.32977 1.09486 0.98469 0.42802 0.19886 0.34456 1.13243 0.85925 0.97068 0.83982 1.12736 1.25086 1.03639 0.25455 0.39675 0.34903 1.15912 0.83129 0.82788 0.72313 1.01473 0.98024 1.15471 0.22212 0.20769 0.49786 1.17426 0.81380 0.75281 0.42295 0.93682 0.90452 0.80887 -0.06834 -0.18396 0.24739 1.17434 0.81382 0.75225 0.41705 0.92544 0.91768 0.76516 -0.04235 -0.11259 0.22468 1.17439 0.81372 0.77537 0.31786 0.76884 0.96494 0.82524 0.03016 -0.05985 0.19180 1.17444 0.81375 0.78417 0.29181 0.93346 0.88390 0.72616 0.07463 0.09799 0.16872 1.17440 0.81372 0.76985 0.39359 0.80633 0.89720 0.84503 -0.02386 0.02464 0.21112 1.17437 0.81399 0.75503 0.55950 0.91608 0.96741 0.73665 0.05804 0.16241 0.21228 1.17431 0.81406 0.75108 0.52774 0.92318 0.93850 0.78421 0.03734 0.17588 0.24018 1.17411 0.81433 0.71929 0.73908 0.91372 0.91426 0.93446 0.18445 0.19770 0.23315 1.17437 0.81412 0.75386 0.52931 0.95097 0.91360 0.76246 0.15484 -0.04437 0.23838 1.17441 0.81411 0.75865 0.52893 0.93410 0.93577 0.74260 0.04591 0.03835 0.23187 1.17447 0.81396 0.79137 0.22593 0.89857 0.85291 0.76710 0.12563 0.08031 0.13730 0.50971 0.21103 0.51422 0.22107 0.50470 0.23420 0.50690 0.25104 0.50027 0.21659 0.51740 0.24142 0.51658 0.24350 0.49303 0.17230 0.49312 0.16833 2.4981 -5.0451 1.0386 5.7247 -83.5050 -81.1701 -88.9800 1.6449 -4.1529 -1.3713 1.0467 3.3816 -4.4283 1.6449 -4.1529 -1.3713 95.1323 -75.7169 12.2660 -25.6976 -22.7979 20.8963 -3.6637 4.0558 5.0055 3.3005 -2733.6167 -1224.8032 -116.4030 53.1341 -94.8054 38.6746 -37.2141 -38.5723 -14.1942 -515.8634 -522.9843 -234.2149 -6.5791 -22.2976 -2.7242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164668 0.000000 3.599904 5.339481 0.000000 2.594505 6.083578 2.328415 0.000000 2.452373 2.412013 5.205598 4.950749 0.000000 2.460217 2.420782 2.993050 3.745963 2.529407 0.000000 1.404189 3.683769 4.839822 3.991226 1.416448 2.869262 0.000000 2.889981 1.274693 4.477019 4.903618 1.483944 1.492373 2.518767 0.000000 1.413429 3.648055 2.433626 2.435936 2.830414 1.382284 2.436965 2.480912 0.000000 3.731044 2.896237 6.621645 6.299181 1.421187 3.851735 2.434308 2.532550 4.250756 0.000000 2.400086 4.885993 5.999659 4.709067 2.476892 4.278558 1.411694 3.828924 3.703151 2.841603 0.000000 3.861862 2.863935 2.864300 4.467396 3.899672 1.509740 4.378584 2.560525 2.550354 5.090979 5.788281 0.000000 4.206360 4.298572 7.512467 6.782983 2.452958 4.980919 2.802646 3.818047 5.080202 1.403977 2.457691 6.334797 0.000000 3.684975 5.119148 7.243154 6.099674 2.838274 5.149264 2.421285 4.322083 4.857427 2.449125 1.406596 6.625040 1.423282 0.000000 2.407006 4.987972 1.268663 1.381157 4.326134 2.573561 3.730877 3.916506 1.507940 5.742288 4.797644 3.101685 6.488135 6.088681 0.000000 4.603571 2.557780 7.122694 7.099387 2.156674 4.186741 3.414444 2.712700 4.876892 1.094767 3.935918 5.189241 2.191304 3.455902 6.384449 0.000000 2.608683 5.831676 6.081267 4.418668 3.458555 4.874353 2.173378 4.691833 4.020044 3.935287 1.093887 6.362067 3.459850 2.189911 4.822112 5.029366 0.000000 4.590971 2.327633 3.957854 5.520391 4.028733 2.131292 4.822233 2.551885 3.421322 4.994360 6.220184 1.101756 6.340804 6.859587 4.172190 4.857581 6.931319 0.000000 4.230472 3.638585 2.611910 4.425651 4.559984 2.171806 4.900777 3.310715 2.886860 5.779198 6.279087 1.103220 6.979063 7.189284 3.084771 5.913049 6.765256 1.805306 0.000000 4.232042 3.633831 2.619096 4.431358 4.557617 2.171669 4.900270 3.307682 2.889436 5.775779 6.278625 1.103262 6.976150 7.187633 3.090445 5.908631 6.765797 1.804960 1.758379 0.000000 5.300799 4.972509 8.580719 7.874869 3.445502 5.965970 3.897214 4.701502 6.152652 2.171275 3.444475 7.255829 1.094594 2.184236 7.575072 2.535578 4.362053 7.153592 7.917293 7.913848 0.000000 4.564074 6.194217 8.160959 6.816370 3.933362 6.212757 3.416210 5.417179 5.825854 3.439155 2.166801 7.699369 2.186397 1.095097 6.964403 4.363672 2.522123 7.953474 8.242135 8.240637 2.513152 0.000000 3.610663 6.995210 2.555630 1.018616 5.964442 4.608101 5.003307 5.851859 3.370969 7.317463 5.658435 5.122963 7.788155 7.059356 2.066410 8.109362 5.270926 6.211656 4.958918 4.965394 8.878095 7.726901 0.000000 2.168948 6.129964 3.240216 1.018647 4.621319 3.973046 3.458317 4.881018 2.590764 5.870651 3.929196 4.970130 6.166808 5.335596 2.098008 6.770874 3.500138 5.950901 5.038222 5.042970 7.242603 5.963908 1.770857 0.000000 1.0540843 0.4658522 0.3237159 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5441 LenP2D= 18735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.789317133784 -703.511349866753 0.277967267031 -704.007773732962 -0.496423866208 -704.068140475237 -0.060366742275 -704.113913620906 -0.045773145669 -704.119321544175 -0.005407923269 -704.119918372683 -0.000596828508 -704.119971868598 -0.000053495915 -704.119981737167 -0.000009868569 -704.119983707626 -0.000001970458 -704.119946721860 0.000036985766 -704.119946614164 0.000000107696 -704.119946917461 -0.000000303297 -704.119946999595 -0.000000082134 -704.119947041836 -0.000000042241 -704.119947042779 -0.000000000943 -704.119947042904 -0.000000000125 -704.119947042929 -0.000000000025 -704.119947042930 -0.000000000001 -704.119947043 19 7.016316187886e+02 -3.534432542758e+03 1.183766180740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82812048e-01 -1.98489215e+00 4.08614559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000910982 0.000015547 0.001503213 0.016043592 0.082394216 0.005299085 -0.058123933 0.033977402 -0.024208558 0.008210676 -0.000507167 -0.000926958 0.000744034 0.004798909 0.000016346 0.010642195 0.023102427 -0.000928460 0.003956338 -0.015667239 -0.000341102 -0.020267888 -0.078178551 -0.004744232 -0.011812865 -0.029651392 -0.001662456 0.001558470 0.010084851 0.000714717 -0.001648009 0.001179495 -0.000091360 -0.018123689 0.011471123 -0.007355919 0.010317497 0.003084544 0.000497238 0.010303983 -0.009462729 -0.000281439 0.040090621 -0.029740416 0.022913502 -0.001425699 0.000128285 -0.000064405 -0.002115646 -0.003757792 -0.000364987 0.004575314 -0.001074351 0.001892765 -0.000440506 0.000869738 0.003962188 0.002921340 -0.001187185 0.003112163 0.003709034 0.001040130 0.000171948 0.001528155 -0.001825609 -0.000075769 -0.010227207 0.000064247 -0.001742387 0.010495174 -0.001158484 0.002704869 0.082394216 0.018650883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.134563415308 -704.134579053859 -0.000015638551 -704.134578956644 0.000000097215 -704.134579071226 -0.000000114582 -704.134579071980 -0.000000000754 -704.134579072445 -0.000000000466 -704.134579072496 -0.000000000050 -704.134579072525 -0.000000000030 -704.134579072534 -0.000000000009 -704.134579073 9 7.008185654146e+02 -3.513708317602e+03 1.173924031285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.855278 -18.749688 -18.749075 -14.033797 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0.522331 0.533639 0.547637 0.574359 0.591396 0.608788 0.636147 0.658217 0.686644 0.706532 0.732194 0.749488 0.778026 0.798598 0.815817 0.838397 0.844285 0.853970 0.875847 0.906606 0.920918 0.925572 0.938750 0.964708 0.971268 0.984488 1.007158 1.029802 1.090512 1.098997 1.110126 1.113842 1.128161 1.167411 1.186192 1.222871 1.242261 1.284618 1.330109 1.404913 1.468712 1.667140 1.676531 1.762016 22.236024 22.437442 22.497545 22.535279 22.549234 22.585236 22.639446 22.650722 22.666654 22.732009 22.754049 31.445329 41.500999 41.549625 41.559387 29.115106 29.117400 29.117447 22.045500 15.957134 15.954365 15.954683 15.954940 15.953972 15.951839 15.955969 15.954282 15.954600 15.955427 15.955308 2.542630 2.506697 2.593167 2.125473 1.595105 1.765266 1.727406 1.647343 1.674234 1.524912 1.703319 1.674488 1.731699 1.527861 1.498204 1.483486 1.540571 1.553388 1.385932 1.419607 1.285914 1.634491 1.289752 2.152664 1.279949 2.211965 1.795511 1.441557 1.490290 1.370583 1.272024 1.847234 1.294021 1.332096 1.975759 1.827976 2.419896 2.368845 1.933294 1.588399 1.605531 2.054226 2.285022 1.936302 1.649729 1.524057 1.326482 2.049004 1.266905 1.352094 1.305815 1.901828 1.367073 1.430893 2.259728 1.437299 1.403535 1.049769 1.689138 1.440254 1.205311 1.261368 1.125214 1.522339 1.251511 1.542711 1.842455 2.158256 1.441393 1.261321 1.747274 1.326049 1.961824 1.821341 1.768601 1.698145 1.936019 1.468147 2.277760 1.434666 1.806609 2.089565 2.088903 2.288883 1.582175 2.608414 1.530893 2.528279 1.583959 2.704222 2.505751 1.830301 2.419242 1.540850 2.189220 2.575110 2.618627 2.043624 2.565986 2.925759 2.365942 2.609067 2.783698 2.442938 2.456802 2.712921 2.642889 2.227338 2.727729 2.656467 2.684332 2.846530 2.586280 2.806979 2.935593 3.006449 2.977089 2.853569 3.003666 2.902958 2.849279 2.823098 2.852420 2.551344 2.839884 2.936904 2.776166 2.676635 2.818842 3.019484 2.943079 2.797197 2.769032 3.332710 3.116990 5.209779 5.187767 5.390705 57.412766 57.410107 57.409484 57.403297 57.402032 57.397377 57.395006 57.398096 57.396991 57.392721 57.383604 80.073704 105.843580 105.844523 105.843133 7.008185654146D+02 PT2377.400S 2017-11-25T03:36:08.000+01:00 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.289548 -0.184445 -0.217132 -0.618775 0.190889 0.164535 0.197530 0.050960 0.087977 -0.355762 -0.366498 -0.824551 -0.247536 -0.204700 0.132461 0.279261 0.264714 0.261103 0.242063 0.283139 0.241181 0.239916 0.334664 0.338554 0.00000 -10.00247 -10.00208 -9.99297 -9.94472 -9.94058 -9.93872 -9.93706 -9.93000 -9.92966 -9.88420 -1.03815 -0.96074 -0.94361 -0.84340 -0.80854 -0.76159 -0.72223 -0.70884 -0.65413 -0.62415 -0.58407 -0.56931 -0.55183 -0.52151 -0.51640 -0.48051 -0.46063 -0.43863 -0.43484 -0.42881 -0.41124 -0.38167 -0.37970 -0.37120 -0.37035 -0.36353 -0.35890 -0.34469 -0.34230 -0.32860 -0.32688 -0.31571 -0.25817 -0.25160 -0.24357 -0.22276 -0.21997 -0.20850 -0.11639 -0.07641 -0.05654 -0.00807 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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 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 -18.85528 -18.74969 -18.74908 -14.03380 -10.02693 -10.00247 -10.00208 -9.99297 -9.94472 -9.94058 -9.93872 -9.93706 -9.93000 -9.92966 -9.88420 -1.03815 -0.96074 -0.94361 -0.84340 -0.80854 -0.76159 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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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85940 0.94138 0.90478 0.99874 1.19196 1.26004 0.18393 0.37879 0.46157 1.13254 0.85915 0.97539 0.86831 1.32577 1.05512 0.98100 0.44935 0.22649 0.36128 1.13253 0.85917 0.97453 0.86278 1.10203 1.24245 1.02871 0.26990 0.39341 0.38363 1.15912 0.83128 0.82617 0.73074 1.00829 0.96262 1.17289 0.21441 0.18096 0.53549 1.17430 0.81383 0.75208 0.44234 0.93102 0.89708 0.80270 -0.06393 -0.18593 0.24907 1.17441 0.81383 0.75352 0.44944 0.91944 0.90721 0.74794 -0.04961 -0.12644 0.22665 1.17443 0.81375 0.77385 0.33428 0.75808 0.95726 0.82306 0.01582 -0.06640 0.19580 1.17452 0.81378 0.78133 0.34520 0.92451 0.86595 0.71477 0.06153 0.08253 0.18800 1.17447 0.81372 0.77000 0.42618 0.79676 0.88461 0.83635 -0.02785 0.01768 0.21516 1.17440 0.81400 0.75594 0.56665 0.90781 0.96839 0.72989 0.05539 0.16245 0.21202 1.17433 0.81409 0.75030 0.53644 0.91411 0.93569 0.78308 0.03229 0.16832 0.24487 1.17415 0.81431 0.72310 0.73210 0.90327 0.90593 0.93503 0.15419 0.20178 0.22764 1.17440 0.81414 0.75386 0.54102 0.94640 0.90678 0.75614 0.15016 -0.04029 0.24249 1.17444 0.81413 0.75885 0.53972 0.92610 0.93117 0.73778 0.05079 0.03548 0.23622 1.17452 0.81399 0.78955 0.23789 0.89053 0.85360 0.74897 0.11485 0.06536 0.16856 0.50860 0.20790 0.51122 0.23217 0.50456 0.23194 0.50364 0.24842 0.50366 0.24857 0.51444 0.24608 0.51450 0.24660 0.48729 0.17382 0.48475 0.16579 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.312857 -0.234408 -0.249134 -0.621983 0.187435 0.183617 0.220061 0.047877 0.092925 -0.346938 -0.353531 -0.771488 -0.245115 -0.204698 0.142190 0.283502 0.256613 0.263493 0.247940 0.247775 0.239480 0.238900 0.338890 0.349455 0.00000 1.09455764e+00 -2.18424657e+00 5.40066085e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7821 -5.5518 0.0137 6.2099 -84.1607 -81.5217 -88.9545 2.1469 -0.0155 -0.0011 0.7183 3.3573 -4.0756 2.1469 -0.0155 -0.0011 109.4895 -80.3025 0.7924 -25.5117 -27.1885 0.4328 -6.8051 4.3995 0.4219 0.0234 -2846.6901 -1251.5447 -97.0245 74.6158 -1.5644 47.4183 1.3098 -0.9525 1.1856 -527.4720 -521.7698 -242.2997 0.1208 -0.2282 -0.5509 0 -704.1345791 4.036E-9 1.582E-5 0.534018,2.4960677,-3.0300856,1.5961735,-0.011504,-0.0008482 C01 [X(C11H9N1O3)] 1.0945576 -2.1842466 0.0054007 @ 0.000044782 -0.000019122 0.000005406 -0.000011720 -0.000026322 0.000000567 -0.000017467 -0.000013155 -0.000002978 -0.000001638 0.000010300 -0.000000267 0.000008432 -0.000005586 0.000002845 -0.000012598 -0.000018765 -0.000009565 -0.000048396 -0.000013781 0.000001318 0.000035194 0.000044809 0.000003050 -0.000026589 0.000040981 -0.000012052 -0.000003863 -0.000004331 -0.000002127 0.000016037 0.000005951 -0.000000242 0.000000637 -0.000007134 0.000040205 0.000007228 -0.000000771 0.000001140 -0.000008471 -0.000016516 -0.000002301 -0.000003276 0.000000684 0.000000779 0.000004323 -0.000005575 0.000000169 -0.000009043 -0.000006352 0.000000165 -0.000000866 0.000018338 -0.000012005 0.000027002 0.000017677 -0.000000161 0.000016755 0.000012158 -0.000016867 0.000001400 -0.000009199 0.000000752 -0.000003966 -0.000009124 0.000000260 -0.000011929 0.000002598 0.000000781 -0.000001967 0.000002235 0.000001130 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000214632 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18025.inp" -scrdir="/scratch/" chk=000214632-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 000214632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000076 0.000022 0.006863 0.001642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532817e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.8311702358 168 396 168 53 53 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 24 24 24 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 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164667 0.000000 3.599905 5.339482 0.000000 2.594505 6.083577 2.328414 0.000000 2.452372 2.412012 5.205597 4.950749 0.000000 2.460216 2.420782 2.993050 3.745963 2.529406 0.000000 1.404189 3.683769 4.839822 3.991225 1.416448 2.869262 0.000000 2.889980 1.274693 4.477019 4.903617 1.483943 1.492372 2.518766 0.000000 1.413430 3.648056 2.433625 2.435935 2.830415 1.382284 2.436965 2.480912 0.000000 3.731043 2.896237 6.621645 6.299181 1.421187 3.851735 2.434308 2.532551 4.250757 0.000000 2.400086 4.885993 5.999660 4.709067 2.476892 4.278558 1.411695 3.828924 3.703151 2.841602 0.000000 3.861863 2.863936 2.864300 4.467395 3.899672 1.509740 4.378584 2.560525 2.550354 5.090980 5.788281 0.000000 4.206359 4.298571 7.512467 6.782982 2.452958 4.980918 2.802646 3.818047 5.080202 1.403977 2.457690 6.334797 0.000000 3.684975 5.119147 7.243154 6.099674 2.838274 5.149264 2.421286 4.322083 4.857427 2.449125 1.406595 6.625040 1.423281 0.000000 2.407007 4.987972 1.268663 1.381157 4.326134 2.573561 3.730876 3.916506 1.507939 5.742289 4.797644 3.101685 6.488135 6.088681 0.000000 4.603571 2.557780 7.122694 7.099387 2.156674 4.186741 3.414444 2.712701 4.876892 1.094766 3.935917 5.189241 2.191303 3.455902 6.384449 0.000000 2.608683 5.831676 6.081267 4.418668 3.458556 4.874353 2.173378 4.691833 4.020044 3.935287 1.093887 6.362067 3.459850 2.189912 4.822113 5.029366 0.000000 4.590970 2.327634 3.957853 5.520391 4.028733 2.131292 4.822233 2.551885 3.421321 4.994360 6.220184 1.101756 6.340803 6.859588 4.172190 4.857582 6.931320 0.000000 4.230472 3.638586 2.611910 4.425651 4.559984 2.171806 4.900776 3.310714 2.886859 5.779199 6.279088 1.103221 6.979063 7.189284 3.084770 5.913050 6.765256 1.805306 0.000000 4.232043 3.633831 2.619097 4.431357 4.557617 2.171669 4.900269 3.307682 2.889436 5.775780 6.278625 1.103262 6.976150 7.187633 3.090446 5.908632 6.765797 1.804960 1.758379 0.000000 5.300799 4.972508 8.580719 7.874869 3.445502 5.965970 3.897214 4.701502 6.152652 2.171275 3.444475 7.255829 1.094595 2.184236 7.575072 2.535577 4.362053 7.153592 7.917293 7.913848 0.000000 4.564074 6.194217 8.160959 6.816370 3.933362 6.212757 3.416210 5.417180 5.825855 3.439155 2.166801 7.699370 2.186397 1.095097 6.964404 4.363672 2.522123 7.953475 8.242136 8.240638 2.513152 0.000000 3.610663 6.995210 2.555631 1.018616 5.964442 4.608101 5.003307 5.851858 3.370969 7.317463 5.658435 5.122963 7.788154 7.059356 2.066410 8.109362 5.270925 6.211656 4.958918 4.965394 8.878095 7.726901 0.000000 2.168948 6.129964 3.240216 1.018648 4.621319 3.973047 3.458317 4.881018 2.590765 5.870651 3.929196 4.970130 6.166807 5.335596 2.098008 6.770874 3.500138 5.950901 5.038222 5.042971 7.242603 5.963908 1.770856 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,6,5,7,8,9,15,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s1s5;s2s5s6;s1s6;s5;s7;s6;s10;s11s13;s3s4s9;s10;s11;s12;s12;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0540844 0.4658522 0.3237159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5441 LenP2D= 18735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.796684533284 -703.727796738645 0.068887794640 -703.781838987178 -0.054042248533 -701.700535340008 2.081303647170 -703.910142378040 -2.209607038032 -703.996187298174 -0.086044920134 -704.010275346711 -0.014088048537 -704.125401492729 -0.115126146018 -704.129748430622 -0.004346937893 -704.134446541614 -0.004698110992 -704.134587115101 -0.000140573487 -704.134596685787 -0.000009570686 -704.134598719477 -0.000002033690 -704.134590077649 0.000008641828 -704.134590241394 -0.000000163745 -704.134590098511 0.000000142883 -704.134590331864 -0.000000233353 -704.134590350579 -0.000000018716 -704.134590351391 -0.000000000812 -704.134590351563 -0.000000000172 -704.134590351596 -0.000000000033 -704.134590351577 0.000000000019 -704.134590352 22 7.008185138389e+02 -3.513708282825e+03 1.173924008398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 6.22D+02 1.82D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 2.89D+02 3.04D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.01D+00 8.40D-02. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 7.58D-04 2.96D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 1.95D-07 5.20D-05. 10 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 1.23D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 2.43D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.067 6.284 164.838 0.007 0.010 56.989 343.840 -2.030 431.411 0.023 0.022 86.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1135.900S 2017-11-25T03:40:59.000+01:00 -18.85528 -18.74969 -18.74908 -14.03380 -10.02693 -10.00247 -10.00208 -9.99297 -9.94472 -9.94058 -9.93872 -9.93706 -9.93000 -9.92966 -9.88420 -1.03815 -0.96074 -0.94361 -0.84340 -0.80854 -0.76159 -0.72223 -0.70884 -0.65413 -0.62415 -0.58407 -0.56931 -0.55183 -0.52151 -0.51640 -0.48051 -0.46063 -0.43863 -0.43484 -0.42881 -0.41124 -0.38167 -0.37970 -0.37120 -0.37035 -0.36353 -0.35890 -0.34469 -0.34230 -0.32860 -0.32688 -0.31571 -0.25817 -0.25160 -0.24357 -0.22276 -0.21997 -0.20850 -0.11639 -0.07641 -0.05654 -0.00807 0.02822 0.03726 0.06655 0.08575 0.09295 0.10524 0.11233 0.12261 0.12651 0.13795 0.14090 0.15687 0.18076 0.18833 0.19406 0.19514 0.19805 0.20539 0.22515 0.22827 0.23493 0.24463 0.25887 0.26471 0.27313 0.27778 0.29182 0.29844 0.30500 0.31515 0.31822 0.32643 0.33897 0.34291 0.35200 0.35348 0.35707 0.37313 0.37365 0.39254 0.39318 0.41806 0.42341 0.43080 0.43926 0.44011 0.44684 0.45227 0.48817 0.51202 0.51555 0.52201 0.52234 0.53363 0.54763 0.57435 0.59140 0.60879 0.63615 0.65821 0.68665 0.70653 0.73219 0.74949 0.77803 0.79860 0.81582 0.83840 0.84428 0.85397 0.87585 0.90660 0.92092 0.92557 0.93875 0.96471 0.97127 0.98448 1.00715 1.02980 1.09051 1.09900 1.11012 1.11384 1.12816 1.16741 1.18619 1.22287 1.24226 1.28462 1.33011 1.40491 1.46871 1.66714 1.67653 1.76201 22.23602 22.43744 22.49754 22.53528 22.54923 22.58524 22.63945 22.65072 22.66665 22.73201 22.75405 31.44533 41.50100 41.54962 41.55939 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.312840 -0.234408 -0.249120 -0.621996 0.187517 0.183612 0.219971 0.047888 0.092893 -0.346922 -0.353540 -0.771482 -0.245106 -0.204705 0.142175 0.283502 0.256613 0.263490 0.247943 0.247779 0.239481 0.238899 0.338891 0.349466 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 O O O N C C C C C C C C C C C -0.312840 -0.234408 -0.249120 0.066360 0.187517 0.183612 0.219971 0.047888 0.092893 -0.063420 -0.096927 -0.012270 -0.005625 0.034194 0.142175 0.00000 -1.05548951e+00 -2.20340599e+00 -2.58805933e-04 1.90066786e+02 6.28374884e+00 1.64837526e+02 7.38324632e-03 9.86240620e-03 5.69894340e+01 -3.9470 -0.0008 -0.0003 0.0006 10.8228 12.8355 47.7656 80.2979 88.0412 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 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 47.6715 80.2379 88.0389 131.3750 141.5460 173.7051 258.1319 273.9158 318.4112 321.7135 346.2312 386.1650 421.7461 429.1858 485.3766 497.4216 525.7394 564.7235 583.5470 604.6026 608.5061 648.0959 673.3215 689.7482 754.5312 767.7393 794.3696 824.8819 845.7983 882.6676 973.5164 975.5634 1003.8224 1025.4506 1038.9827 1049.5889 1064.5263 1101.1969 1111.4694 1164.3401 1190.8462 1211.7386 1266.2174 1311.8349 1367.1891 1396.8636 1404.9069 1446.3677 1451.0245 1463.7153 1466.3162 1548.9854 1566.4625 1573.8883 1599.0423 1620.8198 1634.3611 3002.2544 3085.8618 3113.0583 3141.5037 3154.1908 3166.4092 3176.6969 3525.8908 3683.0897 5.1572 5.4118 4.2677 1.0730 5.4751 5.4061 5.5007 4.6220 4.6336 6.4532 4.1977 5.5698 3.5298 5.3424 3.0540 7.8199 3.7364 5.1779 1.1333 1.4028 5.9492 5.5533 6.6813 3.9748 8.8243 1.7782 2.3915 5.0379 5.0649 1.4669 1.3651 4.3972 1.3317 2.0334 1.4859 2.3100 1.9259 2.0226 5.0733 1.1615 2.2706 3.1466 1.8770 2.9754 5.2974 1.1973 10.5067 1.4400 1.8863 2.3703 1.0461 9.3971 1.6781 5.8542 6.7227 6.7198 3.7509 1.0356 1.0961 1.1018 1.0862 1.0898 1.0954 1.1007 1.0443 1.1051 0.0069 0.0205 0.0195 0.0109 0.0646 0.0961 0.2160 0.2043 0.2768 0.3935 0.2965 0.4894 0.3699 0.5798 0.4239 1.1400 0.6085 0.9729 0.2274 0.3021 1.2979 1.3743 1.7847 1.1142 2.9599 0.6175 0.8891 2.0197 2.1348 0.6734 0.7623 2.4657 0.7907 1.2598 0.9451 1.4993 1.2859 1.4451 3.6927 0.9278 1.8972 2.7222 1.7731 3.0169 5.8340 1.3764 12.2183 1.7749 2.3400 2.9921 1.3251 13.2843 2.4261 8.5440 10.1278 10.4010 5.9031 5.4999 6.1496 6.2909 6.3162 6.3884 6.4706 6.5443 7.6491 8.8320 4.0549 2.5806 6.3133 1.7550 0.0965 3.6653 0.1392 4.4601 0.0104 1.0618 1.5731 18.1450 0.1628 13.8756 19.9152 1.8424 5.8197 2.2595 181.9213 84.3814 6.0455 14.1428 13.2045 25.0055 18.0327 81.2266 15.4168 7.6071 7.0237 0.3196 3.0583 19.7458 0.1810 0.8983 3.0806 7.1196 21.7585 36.8722 65.7268 1.4286 20.0560 22.0588 37.6713 196.7643 89.9063 54.4505 13.6914 27.5406 93.3286 4.0745 14.9488 182.0280 136.3872 5.7051 112.6887 54.0632 146.1138 7.5006 7.2015 6.7677 3.3203 4.6556 7.0160 18.2845 48.5848 58.2123 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.36 0.00 0.00 -0.34 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.23 0.19 -0.15 0.18 -0.19 0.15 0.17 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.33 0.00 0.00 -0.57 0.00 0.00 0.28 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.34 0.00 0.00 0.33 0.00 0.00 -0.04 -0.07 -0.03 -0.09 0.07 0.03 -0.09 0.00 0.00 -0.45 0.00 0.00 -0.06 0.00 0.00 -0.39 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.37 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.58 0.00 -0.21 -0.34 0.00 0.21 -0.34 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.49 -0.37 0.34 -0.35 0.38 -0.34 -0.34 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.25 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 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