Gaussian 09 GINC-KIMIK2025 CBGUSER 000198381 EM64L-G09RevD.01 3-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 265.07256099999984 0 1 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-978.inp" -scrdir="/scratch/" chk=000198381.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 000198381 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 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 6 7 8 9 10 10 11 11 11 12 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 10 17 18 16 9 9 13 12 14 12 13 16 19 15 15 20 21 22 23 24 25 26 27 28 1.6799 1.6429 1.622 1.4649 1.3667 1.4498 1.4557 1.2057 1.2186 1.2242 1.4718 1.4129 1.4036 1.3879 1.4114 1.5177 1.0933 1.4075 1.3913 1.1002 1.099 1.1032 1.1003 1.0982 1.0988 1.0977 1.0985 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 8 2 2 12 12 12 13 10 10 11 9 9 11 10 10 15 13 13 14 6 6 11 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 10 17 18 8 13 13 12 14 14 13 16 16 11 19 19 11 15 15 15 20 20 14 21 21 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 97.1877 98.3272 117.9821 104.8716 117.6367 117.3545 122.0335 115.3366 115.7605 124.5547 117.8981 117.5446 113.0127 125.122 121.7973 119.4842 118.3724 122.1373 119.2481 119.3853 121.3506 121.1495 118.2672 120.5805 118.4354 121.9843 119.5663 120.449 119.3612 120.1897 120.9351 123.9043 115.1489 102.872 108.5157 113.1816 110.2802 110.4182 111.2552 111.3706 110.2418 101.9043 112.1025 110.497 110.2774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 7 7 8 8 2 2 14 14 2 2 12 12 13 13 16 16 12 12 16 16 12 12 13 13 9 9 11 11 10 10 20 20 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 3 3 3 4 4 4 10 10 17 17 17 18 18 18 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 10 10 10 17 17 17 18 18 18 12 14 23 24 25 26 27 28 11 15 11 15 11 19 11 19 15 20 15 20 10 19 10 19 9 15 9 15 6 22 6 22 14 21 14 21 13 21 13 21 -92.5445 161.2012 34.0706 140.0932 -119.2736 13.234 52.6864 -47.0843 -179.7517 155.2869 -27.6798 -155.2258 87.9352 -36.0724 56.8665 -68.2287 174.6912 -179.4246 1.1851 0.0103 -179.38 177.5837 -0.9817 0.4387 -178.1267 -176.9299 1.7053 -0.1429 178.4923 -0.0808 178.4555 179.0435 -2.4202 -179.9379 -0.5616 0.972 -179.6517 49.9324 -128.8743 -130.9679 50.2254 -179.7393 0.3924 0.8667 -179.0016 -0.5061 179.3611 -179.1753 0.692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7586 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00232 0.00354 0.00729 0.00955 0.01344 0.01668 0.01815 0.02022 0.02038 0.02063 0.02091 0.02114 0.02123 0.02155 0.02212 0.03100 0.07322 0.09893 0.10073 0.10250 0.10748 0.10764 0.11948 0.13128 0.15532 0.15596 0.15779 0.15828 0.15984 0.15995 0.15998 0.16016 0.16177 0.16246 0.16846 0.19599 0.21395 0.21804 0.22299 0.23019 0.23706 0.24018 0.24792 0.24910 0.25023 0.25273 0.26124 0.28413 0.32175 0.33171 0.33470 0.33609 0.33653 0.33724 0.33813 0.33853 0.33922 0.34033 0.34258 0.34456 0.36591 0.37623 0.38672 0.39460 0.41206 0.41698 0.44153 0.45428 0.45651 0.46686 0.47959 0.53347 0.63700 0.66347 0.91192 0.93973 1.01050 RFO step: Lambda=-3.22807511D-08. 1 2 3 0.00157963 0.00000191 0.00000000 0.00000160 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.31045 3.26217 3.21268 2.98956 2.65794 2.81520 2.81669 2.37806 2.44000 2.44560 2.80300 2.66138 2.67998 2.67235 2.69762 2.85234 2.06832 2.66942 2.65607 2.06863 2.06542 2.09097 2.07753 2.08536 2.08532 2.08565 2.08205 2.07725 1.70911 1.72426 2.07323 1.88463 2.03062 1.99834 2.17245 2.06542 2.10897 2.15851 2.05618 2.06837 2.01989 2.14966 2.11295 2.05241 2.02824 2.19996 2.11074 2.10470 2.06772 2.13440 2.03003 2.11825 2.07032 2.10671 2.10603 2.10148 2.07334 2.10820 2.11952 2.11950 2.04382 1.82064 1.92389 1.93310 1.92743 1.93196 1.92463 1.92994 1.91881 1.81298 1.93147 1.93206 1.93551 -1.43477 2.93398 0.76429 2.73113 -1.77230 0.50238 0.86883 -0.90014 3.09061 2.68441 -0.49662 -2.85580 1.35817 -0.77667 0.98024 -1.15766 3.05355 -2.82160 0.35363 0.33626 -2.77170 3.08916 -0.06159 -0.01390 3.11854 -3.09838 0.02613 0.00174 3.12625 0.00803 -3.12460 3.07728 -0.05535 -3.09656 0.00972 0.12532 -3.05158 0.19483 -2.91919 -3.02608 0.14309 3.08632 -0.03593 -0.02197 3.13896 0.01590 3.13776 -3.10862 0.01324 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 -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 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00006 -0.00003 0.00014 0.00000 -0.00011 -0.00011 0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00003 0.00003 0.00006 0.00019 0.00000 0.00007 -0.00003 0.00000 0.00000 -0.00007 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00010 0.00001 -0.00007 0.00003 -0.00005 0.00015 0.00003 0.00006 -0.00008 -0.00001 0.00009 -0.00002 0.00002 0.00001 -0.00007 -0.00025 0.00036 0.00009 -0.00008 -0.00001 0.00020 -0.00012 -0.00007 -0.00008 0.00003 0.00005 0.00013 -0.00014 0.00001 -0.00011 0.00008 0.00003 0.00001 0.00019 -0.00003 -0.00007 -0.00003 -0.00007 0.00003 0.00005 0.00010 -0.00006 -0.00004 -0.00007 -0.00120 -0.00114 -0.00115 0.00026 0.00035 0.00023 0.00011 0.00009 0.00016 0.00054 0.00055 -0.00235 -0.00237 -0.00239 -0.00005 -0.00002 -0.00002 -0.00133 -0.00161 -0.00145 -0.00172 0.00015 0.00022 0.00014 0.00021 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00013 0.00043 0.00036 -0.00036 -0.00006 -0.00087 -0.00058 -0.00117 -0.00132 -0.00065 -0.00081 0.00040 0.00035 0.00012 0.00007 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00009 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00012 -0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00003 0.00009 -0.00005 0.00002 -0.00004 0.00001 0.00005 0.00008 -0.00013 0.00004 0.00003 -0.00008 0.00001 0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00007 0.00003 -0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00003 -0.00034 -0.00033 -0.00032 0.00020 0.00017 0.00019 0.00025 0.00026 0.00025 0.00056 0.00075 -0.00043 -0.00042 -0.00043 0.00010 0.00010 0.00010 -0.00029 -0.00015 -0.00031 -0.00017 0.00008 0.00002 -0.00012 -0.00017 -0.00017 -0.00002 0.00004 0.00019 0.00015 0.00020 -0.00011 -0.00006 0.00003 -0.00011 0.00032 0.00018 -0.00028 -0.00030 -0.00056 -0.00058 -0.00009 -0.00013 0.00004 0.00000 0.00000 0.00004 -0.00015 -0.00012 -0.00024 -0.00004 -0.00001 0.00010 0.00000 -0.00007 -0.00009 0.00000 0.00003 -0.00007 0.00012 -0.00005 -0.00001 0.00005 0.00007 0.00020 0.00002 0.00010 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00008 0.00002 -0.00007 0.00003 -0.00005 0.00027 0.00000 0.00006 -0.00019 0.00010 0.00009 -0.00006 0.00011 -0.00005 -0.00005 -0.00029 0.00036 0.00014 0.00000 -0.00014 0.00024 -0.00008 -0.00015 -0.00007 0.00006 0.00002 0.00019 -0.00018 -0.00001 -0.00011 0.00012 -0.00001 -0.00007 0.00022 -0.00005 -0.00005 0.00002 -0.00007 0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00004 -0.00153 -0.00147 -0.00148 0.00045 0.00052 0.00041 0.00036 0.00035 0.00041 0.00109 0.00130 -0.00278 -0.00279 -0.00282 0.00006 0.00008 0.00008 -0.00163 -0.00177 -0.00175 -0.00189 0.00023 0.00025 0.00002 0.00004 -0.00026 -0.00011 -0.00004 0.00011 0.00008 0.00007 0.00032 0.00030 -0.00033 -0.00018 -0.00055 -0.00040 -0.00145 -0.00162 -0.00122 -0.00139 0.00031 0.00022 0.00016 0.00007 -0.00005 0.00004 -0.00020 -0.00012 3.31021 3.26212 3.21267 2.98967 2.65795 2.81512 2.81660 2.37806 2.44003 2.44553 2.80312 2.66133 2.67998 2.67240 2.69769 2.85254 2.06833 2.66952 2.65604 2.06862 2.06541 2.09090 2.07753 2.08539 2.08531 2.08565 2.08207 2.07725 1.70912 1.72434 2.07325 1.88456 2.03065 1.99829 2.17272 2.06542 2.10903 2.15832 2.05629 2.06846 2.01984 2.14977 2.11290 2.05235 2.02795 2.20033 2.11088 2.10469 2.06758 2.13464 2.02995 2.11810 2.07024 2.10677 2.10605 2.10167 2.07316 2.10819 2.11942 2.11962 2.04381 1.82057 1.92412 1.93305 1.92738 1.93197 1.92456 1.92995 1.91885 1.81303 1.93143 1.93205 1.93547 -1.43630 2.93250 0.76281 2.73158 -1.77178 0.50280 0.86920 -0.89979 3.09102 2.68550 -0.49531 -2.85858 1.35538 -0.77949 0.98029 -1.15759 3.05363 -2.82323 0.35186 0.33451 -2.77359 3.08939 -0.06134 -0.01388 3.11858 -3.09864 0.02602 0.00170 3.12636 0.00811 -3.12453 3.07759 -0.05505 -3.09689 0.00954 0.12477 -3.05198 0.19338 -2.92081 -3.02729 0.14171 3.08663 -0.03571 -0.02181 3.13904 0.01585 3.13780 -3.10882 0.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.008933 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.272467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 6 7 8 9 10 10 11 11 11 12 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 10 17 18 16 9 9 13 12 14 12 13 16 19 15 15 20 21 22 23 24 25 26 27 28 1.7518 1.7263 1.7001 1.582 1.4065 1.4897 1.4905 1.2584 1.2912 1.2942 1.4833 1.4083 1.4182 1.4141 1.4275 1.5094 1.0945 1.4126 1.4055 1.0947 1.093 1.1065 1.0994 1.1035 1.1035 1.1037 1.1018 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 7 7 8 2 2 12 12 12 13 10 10 11 9 9 11 10 10 15 13 13 14 6 6 11 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 10 17 18 8 13 13 12 14 14 13 16 16 11 19 19 11 15 15 15 20 20 14 21 21 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 97.9247 98.7928 118.7873 107.9813 116.3458 114.4966 124.4723 118.3398 120.835 123.6736 117.8106 118.5087 115.7313 123.1663 121.0631 117.5943 116.2095 126.0486 120.9363 120.5902 118.4715 122.2922 116.3122 121.3668 118.6205 120.7055 120.6667 120.4059 118.7937 120.7909 121.4398 121.4384 117.1024 104.3147 110.2311 110.7587 110.4334 110.6929 110.2733 110.5773 109.9398 103.8762 110.6652 110.6987 110.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 7 7 8 8 2 2 14 14 2 2 12 12 13 13 16 16 12 12 16 16 12 12 13 13 9 9 11 11 10 10 20 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 2 2 2 3 3 3 4 4 4 10 10 17 17 17 18 18 18 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 10 10 10 17 17 17 18 18 18 12 14 23 24 25 26 27 28 11 15 11 15 11 19 11 19 15 20 15 20 10 19 10 19 9 15 9 15 6 22 6 22 14 21 14 21 13 21 13 -82.2061 168.1044 43.7905 156.4821 -101.5455 28.7845 49.7804 -51.5741 177.079 153.8054 -28.4541 -163.6253 77.8175 -44.5001 56.1634 -66.3293 174.9556 -161.6658 20.2613 19.2663 -158.8066 176.9958 -3.5286 -0.7963 178.6794 -177.5241 1.497 0.0997 179.1208 0.46 -179.0265 176.3151 -3.1715 -177.4199 0.5569 7.1806 -174.8426 11.1629 -167.2572 -173.3814 8.1986 176.8333 -2.0585 -1.2588 179.8494 0.9109 179.7803 -178.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679880 0.000000 1.642864 2.492312 0.000000 1.621960 2.498392 2.587961 0.000000 1.464901 2.697625 2.660383 2.638222 0.000000 6.766974 5.127804 6.971982 7.441209 7.497515 0.000000 7.208085 6.272653 7.664126 8.551691 6.922887 5.165072 0.000000 7.552741 6.261862 7.827017 8.736500 7.683060 3.439627 2.162413 0.000000 6.744109 5.605131 7.127095 8.010636 6.704338 3.962073 1.218620 1.224205 0.000000 2.669363 1.366717 3.313733 3.795589 3.177119 4.325969 4.914878 4.949908 4.244326 0.000000 5.049872 3.603543 5.343524 6.098473 5.501521 2.374546 3.592393 2.770729 2.511470 2.416419 0.000000 3.870525 2.318230 4.192239 4.790751 4.566891 2.959481 4.726419 4.156175 3.774383 1.412944 1.387930 0.000000 5.307214 4.133444 5.739110 6.547733 5.378534 3.530032 2.308605 2.308963 1.471802 2.772973 1.411439 2.418029 0.000000 3.137865 2.458695 3.929017 4.482234 2.970363 5.071285 4.104516 4.735183 3.757920 1.403572 2.830712 2.460965 2.429268 0.000000 4.513008 3.689660 5.140137 5.858196 4.273781 4.736869 2.713543 3.566526 2.471705 2.401101 2.448374 2.810641 1.407489 1.391262 0.000000 6.347398 4.810897 6.472932 7.258800 6.944822 1.205669 4.197803 2.556646 2.980302 3.799017 1.517722 2.496366 2.564117 4.348138 3.853283 0.000000 2.615262 3.736793 1.449833 3.655625 2.958146 8.034285 8.008918 8.423665 7.638817 4.289008 6.205346 5.240133 6.364103 4.525405 5.618744 7.380906 0.000000 2.608100 2.842411 2.927033 1.455716 3.923637 7.145905 9.113415 8.958077 8.404808 4.200106 6.205437 4.821281 6.938243 5.221573 6.518021 7.127013 4.199596 0.000000 4.111221 2.502477 4.272371 4.736204 5.083815 2.803663 5.710034 4.854936 4.675216 2.169743 2.168109 1.093325 3.421266 3.439900 3.903220 2.708354 5.477525 4.438681 0.000000 2.858126 2.778951 3.849629 4.224687 2.206537 6.150432 4.756953 5.694066 4.629178 2.194632 3.930747 3.465695 3.423284 1.100216 2.157930 5.448253 4.241264 5.227516 4.355848 0.000000 5.193248 4.609068 5.865503 6.579265 4.665139 5.650643 2.384618 3.880870 2.664938 3.404995 3.438048 3.909345 2.169221 2.163560 1.098951 4.731559 6.144348 7.383462 5.001953 2.486802 0.000000 7.036288 5.604365 6.991727 8.069075 7.571314 2.038291 4.067549 2.223405 2.903792 4.532302 2.223444 3.319837 2.896853 4.922131 4.245191 1.103219 7.749107 7.952912 3.585086 6.005477 4.991236 0.000000 3.463821 4.251559 2.005866 4.502472 3.933721 7.966961 8.087592 8.350286 7.665030 4.653401 6.239462 5.369752 6.469872 4.969253 5.901524 7.269230 1.100323 4.786933 5.544550 4.869445 6.460521 7.510106 0.000000 3.071758 4.436280 2.078264 3.703719 3.359296 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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|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|V|V|V|V|V|V|V|V|V|V -76.55436 -18.83986 -18.82615 -18.82379 -18.81110 -18.80981 -18.78179 -18.77998 -14.23550 -10.01689 -10.00136 -9.98422 -9.97630 -9.97019 -9.95874 -9.95262 -9.94634 -9.94470 -6.53252 -4.74905 -4.74746 -4.74734 -1.18668 -1.07411 -1.01649 -1.01355 -1.00087 -0.99423 -0.96998 -0.84073 -0.76446 -0.73793 -0.70515 -0.67019 -0.66520 -0.62150 -0.59765 -0.56994 -0.54130 -0.51867 -0.51540 -0.50997 -0.50122 -0.48760 -0.45795 -0.45191 -0.44514 -0.44284 -0.43497 -0.42666 -0.42594 -0.41653 -0.41265 -0.40268 -0.39265 -0.37395 -0.36554 -0.35890 -0.34862 -0.34064 -0.32981 -0.30131 -0.30042 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265.07256099999984 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.751817 0.000000 1.726264 2.623495 0.000000 1.700079 2.621001 2.771684 0.000000 1.582009 2.870679 2.811882 2.761050 0.000000 6.648827 4.983032 6.661381 7.340160 7.628478 0.000000 7.342576 6.375608 7.586152 8.810942 7.181860 5.605649 0.000000 7.798376 6.415097 8.062901 9.015398 8.028967 3.990480 2.279259 0.000000 6.891379 5.684099 7.160892 8.236040 6.976066 4.358528 1.291192 1.294154 0.000000 2.799361 1.406524 3.389916 3.982912 3.449673 4.214515 4.985768 5.055334 4.280579 0.000000 5.220225 3.699555 5.442493 6.316123 5.819140 2.417306 3.672846 2.891157 2.549576 2.455802 0.000000 4.005062 2.383640 4.298230 4.966087 4.839119 2.806359 4.798472 4.283849 3.814213 1.408344 1.414149 0.000000 5.451923 4.203345 5.768351 6.767154 5.666013 3.739223 2.377894 2.389013 1.483283 2.799996 1.427517 2.430597 0.000000 3.248696 2.484364 3.918461 4.692116 3.229178 5.098058 4.148624 4.800809 3.767281 1.418186 2.867146 2.460858 2.445550 0.000000 4.637791 3.741108 5.119740 6.083294 4.536988 4.893335 2.747444 3.608195 2.460298 2.428249 2.476383 2.818261 1.412595 1.405534 0.000000 6.463873 4.859558 6.519537 7.403033 7.226734 1.258413 4.351409 2.824818 3.112216 3.798015 1.509392 2.482642 2.617634 4.371293 3.896774 0.000000 2.764210 4.007157 1.489737 3.732842 3.209704 7.950372 8.235118 9.017186 8.009044 4.620286 6.597032 5.593927 6.718486 4.815521 5.921317 7.708901 0.000000 2.776625 3.039207 3.271667 1.490527 4.138262 6.978510 9.405520 9.288900 8.668766 4.425323 6.454692 5.041594 7.189142 5.460747 6.771866 7.289361 4.393812 0.000000 4.264826 2.597253 4.435321 4.916550 5.366808 2.431466 5.770409 4.971281 4.703642 2.179505 2.161827 1.094507 3.421347 3.453454 3.912623 2.632679 5.830021 4.666651 0.000000 2.915093 2.756895 3.780468 4.411017 2.408725 6.164201 4.799270 5.745367 4.636788 2.189749 3.961655 3.452910 3.440916 1.094672 2.177920 5.465440 4.456191 5.436391 4.358932 0.000000 5.305504 4.651767 5.807183 6.809307 4.902482 5.856563 2.382633 3.873604 2.623309 3.429521 3.454226 3.910919 2.162708 2.177822 1.092973 4.775342 6.410243 7.637707 5.005243 2.523396 0.000000 7.381104 5.838992 7.376785 8.419070 8.031405 2.064088 3.978534 2.194307 2.802115 4.673622 2.241508 3.460803 2.862616 5.010938 4.258122 1.106494 8.470164 8.360369 3.721006 6.094061 4.957954 0.000000 3.634637 4.574445 2.058602 4.623407 4.185371 7.898567 8.278953 9.032835 8.061992 5.015366 6.685053 5.789463 6.847121 5.248318 6.192962 7.666227 1.099384 5.054592 5.980002 5.046842 6.690808 8.357874 0.000000 3.155479 4.600910 2.138707 3.649117 3.590562 8.768306 9.284082 10.028544 9.035640 5.431021 7.525314 6.426349 7.708263 5.702643 6.890049 8.619352 1.103524 4.267541 6.562226 5.266377 7.382214 9.432775 1.809284 0.000000 2.903184 4.222230 2.145312 4.120359 2.780266 8.271900 7.813560 8.844159 7.740560 4.643565 6.637385 5.759673 6.525213 4.509425 5.553786 7.873778 1.103503 5.054736 6.184513 3.964161 5.874617 8.566992 1.812108 1.810905 0.000000 3.013376 3.363711 2.875815 2.143864 4.476651 6.998112 9.547284 9.455599 8.825966 4.661332 6.578782 5.186743 7.355531 5.722357 6.992394 7.335923 3.902816 1.103677 4.755556 5.746399 7.872129 8.378923 4.388240 3.744993 4.746674 0.000000 3.079691 2.686593 3.694630 2.134405 4.481710 6.098701 8.919319 8.581325 8.076083 3.968074 5.762680 4.362628 6.620484 5.154447 6.370631 6.491187 5.017632 1.101776 3.870467 5.317032 7.309709 7.584944 5.601042 5.085785 5.630952 1.813914 0.000000 3.642362 4.039226 4.217402 2.053256 4.811966 7.898818 10.412094 10.272766 9.672665 5.433226 7.462693 6.052860 8.197451 6.423038 7.752507 8.270144 5.169644 1.099233 5.643128 6.322000 8.590657 9.354839 5.876431 4.847664 5.818635 1.812190 1.812784 0.000000 0.6950879 0.1816245 0.1592248 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7505 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1269.55861289150 -1268.90729441550 0.651318476002 -1267.99161206682 0.915682348684 -1269.91314539433 -1.921533327517 -1270.02130681797 -0.108161423641 -1269.96320317736 0.058103640614 -1270.12922225663 -0.166019079272 -1270.16220072156 -0.032978464925 -1270.16297754312 -0.000776821568 -1270.16350083849 -0.000523295363 -1270.16350104219 -0.000000203702 -1270.16350844693 -0.000007404736 -1270.16346347918 0.000044967744 -1270.16346122956 0.000002249620 -1270.16346415711 -0.000002927549 -1270.16346404168 0.000000115431 -1270.16346427293 -0.000000231248 -1270.16346431005 -0.000000037118 -1270.16346431127 -0.000000001229 -1270.16346431137 -0.000000000096 -1270.16346431142 -0.000000000054 -1270.16346431140 0.000000000026 -1270.16346431 22 1.266962986469e+03 -5.985160551765e+03 1.949481971730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46056976e+00 3.31272260e-01 -1.18893818e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000283895 -0.073232200 -0.039662244 -0.002675078 -0.016424685 0.005749904 0.000238991 0.002019030 -0.026605405 0.022192781 -0.013839000 0.016701327 -0.003268655 0.107542903 0.075690502 -0.003815090 -0.074854676 0.007632194 -0.019382558 0.083758380 0.043915971 -0.065097154 -0.055712265 -0.042148766 0.067999699 -0.021151054 0.001931231 -0.021560961 -0.012316079 -0.008123034 -0.020269345 0.001576434 -0.007326315 0.006553716 -0.000285473 0.004641063 0.016811513 0.003126970 0.002450265 0.009205808 0.009435922 0.008171040 -0.012784880 0.010297337 0.002252829 0.005403418 0.064561356 -0.005985846 0.006553386 0.009535452 -0.024845452 0.016398529 -0.023003451 0.004770424 -0.000331213 0.000350909 -0.000223112 -0.002417286 -0.004211324 -0.002698830 -0.000130899 -0.003458189 -0.001636088 -0.001340274 -0.000323163 -0.006640536 0.002744257 0.005773671 -0.000723671 0.003298842 0.004998311 -0.000129763 -0.000764652 0.000990556 0.002764318 -0.000885684 0.000383951 -0.003254533 -0.001538572 -0.001082726 -0.002042899 -0.000854744 -0.004456896 -0.004624575 0.107542903 0.027491876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1270.21553033928 -1270.21559939129 -0.000069052011 -1270.21558933382 0.000010057470 -1270.21559970874 -0.000010374918 -1270.21556665739 0.000033051345 -1270.21556453569 0.000002121706 -1270.21556710530 -0.000002569615 -1270.21556673739 0.000000367915 -1270.21556718083 -0.000000443442 -1270.21556724917 -0.000000068342 -1270.21556724968 -0.000000000509 -1270.21556724978 -0.000000000095 -1270.21556724977 0.000000000002 -1270.21556725 13 1.265092102866e+03 -5.887075637516e+03 1.901916214008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V -76.556143 -18.844568 -18.829848 -18.829436 -18.814888 -18.814560 -18.787328 -18.786410 -14.226376 -10.022505 -10.007353 -9.999335 -9.978497 -9.976670 -9.970951 -9.960108 -9.955417 -9.952666 -6.524815 -4.741577 -4.740865 -4.740503 -1.124016 -1.029191 -0.984356 -0.977201 -0.968154 -0.966317 -0.920571 -0.839353 -0.761515 -0.739389 -0.695325 -0.665621 -0.662281 -0.625440 -0.595648 -0.572817 -0.542960 -0.507483 -0.505635 -0.496075 -0.492225 -0.477435 -0.451127 -0.445551 -0.436634 -0.433159 -0.429800 -0.427069 -0.423603 -0.413079 -0.406779 -0.399524 -0.392233 -0.376770 -0.365706 -0.353242 -0.341245 -0.334516 -0.324506 -0.296156 -0.287152 -0.283577 -0.280465 -0.276580 -0.275588 -0.269927 -0.262932 -0.249304 -0.226167 -0.156473 -0.122916 -0.098907 -0.069259 -0.043203 -0.026793 -0.008761 0.018451 0.040891 0.051912 0.065987 0.071273 0.085593 0.091296 0.105463 0.106177 0.116712 0.130647 0.138499 0.142430 0.150070 0.151044 0.159548 0.161127 0.166793 0.181568 0.196244 0.201761 0.216556 0.220705 0.228881 0.231745 0.236981 0.244810 0.248687 0.262757 0.271404 0.277210 0.285374 0.299276 0.302345 0.323069 0.331932 0.334982 0.340348 0.354996 0.359603 0.368279 0.376280 0.390150 0.399061 0.409335 0.431890 0.443867 0.452708 0.459624 0.463101 0.485029 0.502896 0.529763 0.533460 0.555160 0.560916 0.574920 0.583562 0.601871 0.608308 0.617776 0.631169 0.637690 0.672522 0.681321 0.691415 0.700780 0.704302 0.719147 0.725835 0.749649 0.759279 0.783113 0.792655 0.804955 0.820553 0.845075 0.859412 0.870052 0.872165 0.886063 0.888754 0.912163 0.930670 0.956373 0.991091 0.994964 1.007077 1.039384 1.044347 1.059247 1.071198 1.075415 1.103824 1.116896 1.141860 1.200784 1.235001 1.284748 1.340867 1.403782 1.463075 1.518954 1.551102 1.593092 1.644792 1.712548 1.747978 4.590800 4.640316 4.707015 6.174761 22.209712 22.458372 22.465990 22.477926 22.513835 22.539403 22.629647 22.664087 22.733986 31.323922 41.401118 41.429778 41.450867 41.458871 41.500068 41.531428 41.532670 166.528280 106.133496 29.116018 29.117423 29.117836 29.116720 29.116784 29.118448 29.117297 22.046943 15.957078 15.955506 15.954123 15.959379 15.958947 15.953896 15.953951 15.953838 15.952873 15.610019 14.675715 14.677504 14.675023 2.493366 2.494776 2.649913 2.664274 2.818392 2.692745 2.853824 1.640141 1.929383 1.683619 1.948307 1.899328 1.763027 1.633325 2.118486 1.604912 1.922563 1.799278 2.280232 1.825730 1.671519 1.782501 2.208625 1.656941 1.482968 1.394482 1.363747 1.254200 1.305260 1.760520 1.477501 1.854133 2.050359 1.697725 1.909830 1.834234 1.845260 2.067044 2.106308 2.151851 2.199008 2.402175 2.221348 1.925044 2.101635 2.194897 2.005702 2.314516 2.352275 2.419801 1.906298 3.432244 1.864486 1.921430 2.702859 2.648498 2.364239 2.810983 2.351586 1.998353 2.137322 1.691109 1.910360 1.674234 1.520481 1.642689 1.322859 1.491459 1.392192 1.427157 1.301109 1.830087 1.518911 1.989022 2.263446 1.666956 1.373196 1.454204 1.800717 1.849424 1.613561 1.807574 1.232969 1.841491 1.590972 1.823701 1.733401 1.556298 1.600851 2.162760 1.998300 1.636308 2.143139 1.659846 2.034774 1.922346 1.925677 1.973950 2.375557 1.839216 2.162139 2.403333 2.069595 2.152692 2.235018 1.786155 2.486032 2.656318 2.389717 1.990138 2.878191 2.306611 3.388480 2.472695 2.568909 2.407418 2.440405 2.279866 2.527441 2.630828 2.564533 2.421583 2.613063 2.520874 2.413099 2.475544 2.535621 2.647051 2.813034 2.539575 2.538723 2.760455 2.625902 2.902526 2.591509 2.718138 2.822901 2.881351 2.773445 2.719929 2.869724 2.980071 2.831600 2.660030 2.723657 2.763784 2.798186 2.861531 2.838431 2.888769 2.895380 3.081936 2.688832 2.789420 2.820770 3.908521 2.982588 4.898587 4.875254 4.974084 5.167402 5.060743 5.340672 5.448178 11.474772 11.453563 11.513716 25.438659 57.411934 57.390847 57.407582 57.390736 57.398091 57.403334 57.399609 57.397980 57.384299 80.067003 105.851476 105.852244 105.847590 105.847104 105.844883 105.841621 105.839406 431.418033 1.265092102866D+03 PT4756.500S Fri Nov 3 16:30:27 2017 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 P O O O O O O O N C C C C C C C C C H H H H H H H H H H 1.440653 -0.528530 -0.496955 -0.481592 -0.599186 -0.150099 -0.173464 -0.186089 0.040897 0.373120 0.261051 -0.503022 0.190546 -0.302820 -0.344746 -0.149817 -0.503210 -0.496567 0.292874 0.317501 0.287687 0.209093 0.247527 0.242795 0.257146 0.251925 0.259373 0.243909 0.00000 -18.81456 -18.78733 -18.78641 -14.22638 -10.02250 -10.00735 -9.99934 -9.97850 -9.97667 -9.97095 -9.96011 -9.95542 -9.95267 -6.52482 -4.74158 -4.74087 -4.74050 -1.12402 -1.02919 -0.98436 -0.97720 -0.96815 -0.96632 -0.92057 -0.83935 -0.76152 -0.73939 -0.69532 -0.66562 -0.66228 -0.62544 -0.59565 -0.57282 -0.54296 -0.50748 -0.50563 -0.49607 -0.49223 -0.47743 -0.45113 -0.44555 -0.43663 -0.43316 -0.42980 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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1.21855355e-01 -9.34644787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2294 0.3097 -2.3756 6.6742 -118.6208 -113.8683 -113.5447 -4.1528 -14.9885 -8.3396 -3.2762 1.4763 1.7999 -4.1528 -14.9885 -8.3396 50.0274 -4.3612 15.6852 32.0742 -47.6322 -67.5895 -52.2798 11.0964 12.3784 -8.8016 -6492.0605 -1425.5100 -605.2872 85.9471 -265.2013 -30.8907 -198.4340 -84.7185 -162.6178 -1243.8369 -1158.1411 -347.6180 -162.0719 -104.6032 7.9777 0 -1270.2155672 8.833E-9 1.449E-5 -2.4358041,1.0976198,1.3381843,-3.0874827,-11.1436138,-6.2002634 C01[X(C9H10N1O7P1)] 2.4508405 0.1218554 -0.9346448 @ -0.000016466 -0.000043890 -0.000008280 0.000025724 0.000026572 -0.000027248 -0.000011707 0.000008385 0.000005248 -0.000014716 -0.000010256 0.000004230 0.000002394 0.000017854 0.000009449 0.000005905 0.000011580 -0.000002484 -0.000024366 0.000006879 0.000007718 0.000006793 0.000025566 -0.000004198 -0.000001335 -0.000007290 0.000010816 -0.000003257 -0.000025916 0.000019788 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AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198381 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10NO7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.07256099999984 0 1 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28450.inp" -scrdir="/scratch/" chk=000198381-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 000198381 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 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000031 0.111038 0.032542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.323674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.8518146092 208 484 208 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.751816 0.000000 1.726264 2.623495 0.000000 1.700079 2.621001 2.771684 0.000000 1.582009 2.870678 2.811882 2.761050 0.000000 6.648827 4.983032 6.661382 7.340160 7.628479 0.000000 7.342575 6.375608 7.586152 8.810942 7.181860 5.605649 0.000000 7.798375 6.415097 8.062900 9.015397 8.028967 3.990480 2.279259 0.000000 6.891378 5.684099 7.160892 8.236040 6.976066 4.358528 1.291192 1.294154 0.000000 2.799361 1.406524 3.389917 3.982913 3.449673 4.214516 4.985767 5.055333 4.280579 0.000000 5.220225 3.699555 5.442493 6.316123 5.819140 2.417306 3.672847 2.891157 2.549576 2.455801 0.000000 4.005061 2.383640 4.298230 4.966087 4.839118 2.806360 4.798472 4.283849 3.814212 1.408344 1.414149 0.000000 5.451923 4.203344 5.768350 6.767154 5.666013 3.739223 2.377894 2.389013 1.483283 2.799995 1.427518 2.430596 0.000000 3.248696 2.484363 3.918460 4.692116 3.229178 5.098058 4.148623 4.800809 3.767281 1.418186 2.867146 2.460857 2.445550 0.000000 4.637791 3.741108 5.119740 6.083294 4.536988 4.893335 2.747444 3.608195 2.460298 2.428249 2.476384 2.818260 1.412595 1.405534 0.000000 6.463873 4.859558 6.519537 7.403034 7.226733 1.258414 4.351409 2.824818 3.112215 3.798014 1.509391 2.482642 2.617633 4.371293 3.896774 0.000000 2.764210 4.007156 1.489737 3.732842 3.209703 7.950372 8.235118 9.017186 8.009044 4.620285 6.597032 5.593927 6.718485 4.815520 5.921316 7.708901 0.000000 2.776625 3.039207 3.271668 1.490526 4.138262 6.978511 9.405520 9.288900 8.668766 4.425323 6.454692 5.041595 7.189142 5.460747 6.771866 7.289362 4.393812 0.000000 4.264825 2.597254 4.435321 4.916550 5.366809 2.431466 5.770409 4.971281 4.703642 2.179505 2.161827 1.094508 3.421347 3.453454 3.912624 2.632679 5.830020 4.666651 0.000000 2.915093 2.756895 3.780468 4.411017 2.408726 6.164201 4.799270 5.745366 4.636788 2.189748 3.961655 3.452910 3.440916 1.094672 2.177920 5.465440 4.456190 5.436391 4.358932 0.000000 5.305503 4.651766 5.807182 6.809307 4.902482 5.856563 2.382633 3.873604 2.623309 3.429521 3.454226 3.910918 2.162708 2.177822 1.092973 4.775341 6.410242 7.637707 5.005244 2.523396 0.000000 7.381103 5.838992 7.376784 8.419069 8.031405 2.064088 3.978534 2.194307 2.802115 4.673621 2.241507 3.460803 2.862616 5.010937 4.258122 1.106494 8.470164 8.360369 3.721006 6.094060 4.957954 0.000000 3.634638 4.574444 2.058602 4.623408 4.185370 7.898568 8.278953 9.032835 8.061992 5.015367 6.685053 5.789463 6.847121 5.248318 6.192963 7.666228 1.099384 5.054592 5.980002 5.046842 6.690807 8.357874 0.000000 3.155479 4.600909 2.138707 3.649117 3.590562 8.768306 9.284082 10.028544 9.035640 5.431021 7.525314 6.426349 7.708262 5.702643 6.890049 8.619352 1.103524 4.267541 6.562226 5.266377 7.382214 9.432775 1.809283 0.000000 2.903184 4.222230 2.145312 4.120359 2.780265 8.271901 7.813559 8.844158 7.740560 4.643565 6.637385 5.759672 6.525212 4.509425 5.553786 7.873778 1.103503 5.054736 6.184514 3.964161 5.874616 8.566992 1.812108 1.810905 0.000000 3.013376 3.363710 2.875816 2.143864 4.476651 6.998112 9.547283 9.455598 8.825965 4.661332 6.578782 5.186742 7.355530 5.722356 6.992394 7.335923 3.902816 1.103677 4.755556 5.746399 7.872128 8.378922 4.388240 3.744994 4.746675 0.000000 3.079691 2.686593 3.694631 2.134405 4.481710 6.098701 8.919319 8.581324 8.076083 3.968074 5.762680 4.362628 6.620483 5.154447 6.370631 6.491187 5.017632 1.101776 3.870467 5.317032 7.309708 7.584944 5.601042 5.085785 5.630953 1.813914 0.000000 3.642362 4.039226 4.217402 2.053255 4.811965 7.898818 10.412093 10.272766 9.672665 5.433226 7.462692 6.052860 8.197450 6.423037 7.752507 8.270144 5.169643 1.099232 5.643127 6.321999 8.590656 9.354839 5.876431 4.847664 5.818635 1.812190 1.812784 0.000000 C9H10NO7P 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 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,12,16,11,10,13,9,6,7,8,5,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,14.1,18.4/rA:28P4OOOO1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s7s8;s2;;s10s11;s9s11;s10;s13s14;s6s11;s3;s4;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6950880 0.1816245 0.1592248 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= 8778 NPrTT= 44958 LenC2= 7505 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1269.56829707109 -1268.55909045578 1.009206615304 -1267.77808720077 0.781003255013 -1268.01585616546 -0.237768964692 -1269.90053856671 -1.884682401249 -1269.95633789122 -0.055799324512 -1270.13928397707 -0.182946085849 -1270.12561317525 0.013670801825 -1270.16839827374 -0.042785098495 -1270.21485158824 -0.046453314497 -1270.21527686525 -0.000425277005 -1270.21560736730 -0.000330502050 -1270.21563024572 -0.000022878422 -1270.21563425663 -0.000004010911 -1270.21559023492 0.000044021706 -1270.21558843829 0.000001796634 -1270.21559076529 -0.000002326998 -1270.21559045127 0.000000314021 -1270.21559078724 -0.000000335971 -1270.21559083588 -0.000000048639 -1270.21559083774 -0.000000001859 -1270.21559083782 -0.000000000084 -1270.21559083788 -0.000000000064 -1270.21559083785 0.000000000034 -1270.21559084 24 1.265091904565e+03 -5.887075570849e+03 1.901916260837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810793. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.12D-14 1.15D-09 XBig12= 5.79D+02 1.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.12D-14 1.15D-09 XBig12= 5.59D+02 5.18D+00. 84 vectors produced by pass 2 Test12= 1.12D-14 1.15D-09 XBig12= 1.69D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 1.12D-14 1.15D-09 XBig12= 1.44D-03 5.04D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.15D-09 XBig12= 3.77D-07 4.78D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.15D-09 XBig12= 4.18D-11 7.75D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.15D-09 XBig12= 5.47D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.864 4.735 171.750 -7.244 6.380 92.587 408.265 1.366 443.302 -28.452 29.106 158.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.500S Fri Nov 3 16:37:25 2017 -76.55614 -18.84458 -18.82985 -18.82944 -18.81489 -18.81456 -18.78731 -18.78642 -14.22637 -10.02251 -10.00736 -9.99933 -9.97850 -9.97667 -9.97095 -9.96012 -9.95542 -9.95267 -6.52481 -4.74157 -4.74086 -4.74050 -1.12402 -1.02919 -0.98436 -0.97720 -0.96815 -0.96632 -0.92056 -0.83936 -0.76151 -0.73939 -0.69533 -0.66562 -0.66228 -0.62544 -0.59565 -0.57282 -0.54296 -0.50749 -0.50563 -0.49608 -0.49222 -0.47743 -0.45113 -0.44555 -0.43664 -0.43316 -0.42980 -0.42707 -0.42360 -0.41308 -0.40678 -0.39952 -0.39223 -0.37677 -0.36571 -0.35324 -0.34125 -0.33452 -0.32451 -0.29615 -0.28715 -0.28358 -0.28046 -0.27658 -0.27558 -0.26993 -0.26293 -0.24930 -0.22617 -0.15647 -0.12292 -0.09890 -0.06925 -0.04321 -0.02678 -0.00877 0.01844 0.04088 0.05191 0.06599 0.07126 0.08560 0.09129 0.10547 0.10618 0.11672 0.13065 0.13851 0.14244 0.15008 0.15105 0.15956 0.16113 0.16679 0.18157 0.19624 0.20179 0.21656 0.22071 0.22887 0.23175 0.23697 0.24481 0.24867 0.26276 0.27139 0.27721 0.28538 0.29928 0.30234 0.32305 0.33191 0.33498 0.34033 0.35500 0.35957 0.36814 0.37629 0.39015 0.39904 0.40933 0.43190 0.44388 0.45270 0.45963 0.46309 0.48499 0.50289 0.52976 0.53346 0.55516 0.56092 0.57493 0.58357 0.60189 0.60833 0.61779 0.63119 0.63770 0.67252 0.68133 0.69141 0.70077 0.70427 0.71916 0.72581 0.74964 0.75927 0.78313 0.79266 0.80495 0.82055 0.84507 0.85938 0.87005 0.87217 0.88607 0.88876 0.91216 0.93069 0.95639 0.99110 0.99497 1.00708 1.03939 1.04437 1.05928 1.07121 1.07543 1.10384 1.11689 1.14188 1.20077 1.23498 1.28477 1.34088 1.40381 1.46307 1.51897 1.55111 1.59310 1.64479 1.71256 1.74792 4.59079 4.64031 4.70701 6.17476 22.20971 22.45837 22.46598 22.47792 22.51383 22.53940 22.62965 22.66408 22.73398 31.32392 41.40112 41.42978 41.45087 41.45888 41.50006 41.53143 41.53267 166.52828 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 P O O O O O O O N C C C C C C C C C H H H H H H H H H H 1.400740 -0.541724 -0.499459 -0.489435 -0.589668 -0.197605 -0.194087 -0.209414 0.015283 0.408396 0.261518 -0.490117 0.272454 -0.322554 -0.333788 -0.168642 -0.484020 -0.475871 0.306958 0.307336 0.289785 0.236947 0.251597 0.239600 0.255639 0.242567 0.258038 0.249528 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 17 18 P O O O O O O O N C C C C C C C C C 1.400740 -0.541724 -0.499459 -0.489435 -0.589668 -0.197605 -0.194087 -0.209414 0.015283 0.408396 0.261518 -0.183160 0.272454 -0.015219 -0.044004 0.068305 0.262816 0.274263 0.00000 2.43551590e+00 9.30097354e-02 9.77839931e-01 2.27863927e+02 4.73481017e+00 1.71749747e+02 -7.24432925e+00 6.37969489e+00 9.25865851e+01 -5.6246 -0.0017 -0.0015 -0.0013 5.6048 9.0398 16.9767 18.5746 38.9144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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