Gaussian 09 GINC-KIMIK2155 CBGUSER 000122047 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5106.inp" -scrdir="/scratch/" chk=000122047.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 11 11 12 13 10 22 10 12 23 7 18 19 8 13 7 8 14 15 10 16 9 11 17 12 20 13 21 1.3583 0.9809 1.2229 1.356 0.9727 1.4643 1.0193 1.0193 1.3432 1.352 1.5348 1.5121 1.0991 1.0982 1.5157 1.096 1.3759 1.3905 1.0841 1.3905 1.0864 1.3856 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 7 7 18 8 7 7 7 8 8 14 4 4 4 6 6 10 5 5 6 8 8 11 1 1 2 9 9 12 3 3 11 5 5 12 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 23 18 19 19 13 8 14 15 14 15 15 6 10 16 10 16 16 6 9 9 11 17 17 2 7 7 12 20 20 11 13 13 12 21 21 111.8878 108.8193 110.2112 109.9561 106.706 115.6084 112.6487 110.1978 110.3715 107.9384 109.4865 105.9511 109.563 106.7415 108.3061 111.2739 111.2995 109.5081 115.8358 125.5224 118.6419 117.1853 122.3448 120.4698 123.4531 110.5689 125.965 119.7351 119.8198 120.4451 120.9995 121.0917 117.9087 124.0401 114.5864 121.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 18 18 18 19 19 19 13 13 8 8 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 4 4 6 6 16 16 5 5 6 6 8 8 17 17 9 9 20 20 3 3 11 11 1 1 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 12 12 7 7 7 7 7 7 8 8 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 2 7 11 13 6 10 16 6 10 16 6 9 12 21 4 10 16 4 10 16 4 10 16 5 9 5 9 5 9 1 2 1 2 1 2 11 17 11 17 12 20 12 20 3 13 3 13 5 21 5 21 -0.6323 -179.3883 -179.9704 -0.0564 -60.0624 60.5341 178.3627 -177.4216 -56.825 61.0036 179.9912 -0.0074 0.0081 -179.961 -179.6559 62.5421 -59.8991 59.7402 -58.0618 179.497 -56.9372 -174.7392 62.8196 -90.0023 89.9964 31.8889 -148.1124 146.7843 -33.217 145.4081 -33.3095 -95.0964 86.1859 28.3727 -150.3449 0.0098 179.8553 -179.9888 -0.1433 -0.0123 179.9366 -179.8609 0.088 179.9298 0.0132 -0.0188 -179.9355 -179.9279 0.0391 -0.0113 179.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4521 LenP2D= 15834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00371 0.00471 0.00656 0.01673 0.02214 0.02225 0.02244 0.02256 0.02275 0.02300 0.02307 0.02311 0.02407 0.02798 0.03702 0.04218 0.04872 0.05479 0.05500 0.06140 0.09189 0.13001 0.15053 0.15794 0.15999 0.16005 0.16023 0.16101 0.16568 0.17166 0.18075 0.21575 0.22353 0.22840 0.24189 0.24462 0.24967 0.25197 0.26382 0.28979 0.31179 0.32128 0.33820 0.33931 0.34237 0.35267 0.35412 0.35750 0.35803 0.44018 0.44238 0.44476 0.45158 0.47076 0.48823 0.50837 0.51404 0.52592 0.53569 0.54540 0.55433 0.92561 RFO step: Lambda=-3.66185936D-08. 1 2 3 0.00220697 0.00000214 0.00000000 0.00000142 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64353 1.88283 2.36386 2.64882 1.87068 2.77975 1.94214 1.93883 2.58789 2.57102 2.95640 2.86330 2.08895 2.08620 2.90969 2.08526 2.68500 2.66032 2.06962 2.67161 2.06690 2.67786 2.07887 1.91024 1.93866 1.95918 1.98309 1.93769 2.07218 1.99211 1.89173 1.84178 1.90431 1.93736 1.89340 1.90457 1.96109 1.90464 1.90782 1.89790 1.88684 2.04327 2.11684 2.12297 2.09540 2.09146 2.09631 2.13927 1.95480 2.18899 2.06449 2.13096 2.08773 2.05594 2.15559 2.07164 2.14582 2.03018 2.10718 -0.08969 3.06811 3.13808 0.00104 -1.17502 0.94393 3.03648 2.89138 -1.27286 0.81970 3.12593 -0.00098 -0.00052 3.13639 -3.01484 1.11736 -0.93895 1.14247 -1.00852 -3.06483 -0.88293 -3.03392 1.19296 -1.59166 1.53520 0.52728 -2.62905 2.61293 -0.54340 2.46234 -0.66250 -1.70377 1.45459 0.35947 -2.76536 0.00166 -3.13490 -3.12458 0.02205 -0.00081 -3.13780 3.13574 -0.00125 -3.13788 -0.00062 -0.00077 3.13649 3.13833 0.00163 0.00133 -3.13537 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00012 0.00004 0.00015 0.00006 0.00003 0.00014 0.00007 0.00004 0.00006 -0.00011 -0.00022 -0.00009 0.00002 0.00001 0.00002 0.00005 0.00006 -0.00002 0.00004 0.00003 -0.00001 0.00006 0.00000 -0.00011 -0.00003 -0.00025 -0.00021 -0.00002 0.00009 0.00011 -0.00004 -0.00008 -0.00005 -0.00002 0.00008 -0.00006 -0.00009 0.00003 0.00016 0.00005 -0.00008 -0.00001 -0.00010 0.00011 0.00006 -0.00007 0.00000 0.00004 0.00006 -0.00010 -0.00005 0.00004 0.00000 -0.00012 0.00008 0.00004 -0.00005 0.00011 -0.00007 -0.00032 -0.00023 0.00000 -0.00002 -0.00081 -0.00071 -0.00085 -0.00039 -0.00029 -0.00043 -0.00003 0.00013 -0.00005 -0.00005 -0.00027 -0.00021 -0.00023 -0.00025 -0.00019 -0.00021 -0.00028 -0.00022 -0.00024 0.00163 0.00146 0.00161 0.00145 0.00167 0.00150 -0.00010 -0.00001 -0.00013 -0.00004 -0.00003 0.00006 -0.00015 -0.00012 0.00002 0.00005 0.00008 0.00004 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00010 -0.00002 -0.00001 0.00002 -0.00001 0.00014 0.00002 0.00003 0.00001 -0.00006 0.00011 -0.00002 0.00002 -0.00004 -0.00011 -0.00003 -0.00007 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00009 0.00000 -0.00011 -0.00009 -0.00023 0.00000 0.00009 -0.00003 0.00002 0.00006 -0.00002 -0.00013 -0.00008 -0.00005 -0.00009 0.00015 0.00004 0.00003 -0.00007 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00011 -0.00006 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00019 0.00002 -0.00003 0.00003 -0.00036 -0.00026 -0.00031 0.00012 0.00022 0.00017 0.00016 -0.00025 0.00011 0.00009 -0.00044 -0.00043 -0.00057 -0.00055 -0.00054 -0.00068 -0.00040 -0.00039 -0.00053 0.00188 0.00229 0.00195 0.00236 0.00181 0.00222 -0.00114 -0.00093 -0.00117 -0.00096 -0.00103 -0.00081 0.00027 0.00019 -0.00016 -0.00023 -0.00014 -0.00007 -0.00007 0.00000 0.00007 0.00001 0.00001 -0.00005 -0.00006 -0.00004 0.00000 0.00003 -0.00021 0.00003 0.00014 0.00008 0.00003 0.00028 0.00010 0.00008 0.00007 -0.00016 -0.00011 -0.00011 0.00004 -0.00003 -0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00035 -0.00030 -0.00025 0.00009 0.00020 -0.00007 -0.00006 0.00001 -0.00004 -0.00005 -0.00014 -0.00014 -0.00005 0.00031 0.00009 -0.00005 -0.00008 -0.00008 0.00016 0.00002 -0.00008 0.00006 -0.00001 0.00017 -0.00016 -0.00002 0.00005 -0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00013 -0.00008 -0.00051 -0.00021 -0.00003 0.00001 -0.00117 -0.00097 -0.00116 -0.00027 -0.00007 -0.00026 0.00013 -0.00012 0.00007 0.00004 -0.00071 -0.00064 -0.00080 -0.00080 -0.00073 -0.00090 -0.00068 -0.00061 -0.00077 0.00351 0.00376 0.00356 0.00381 0.00348 0.00373 -0.00125 -0.00094 -0.00131 -0.00100 -0.00106 -0.00076 0.00011 0.00007 -0.00015 -0.00019 -0.00006 -0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 2.64332 1.88285 2.36400 2.64890 1.87070 2.78003 1.94224 1.93891 2.58796 2.57085 2.95629 2.86320 2.08899 2.08617 2.90960 2.08528 2.68499 2.66032 2.06964 2.67160 2.06689 2.67790 2.07887 1.91021 1.93863 1.95883 1.98279 1.93744 2.07227 1.99232 1.89166 1.84172 1.90432 1.93732 1.89335 1.90443 1.96095 1.90459 1.90813 1.89799 1.88679 2.04319 2.11677 2.12314 2.09542 2.09138 2.09637 2.13926 1.95497 2.18883 2.06447 2.13101 2.08770 2.05587 2.15563 2.07167 2.14577 2.03031 2.10710 -0.09020 3.06789 3.13805 0.00105 -1.17619 0.94295 3.03532 2.89111 -1.27293 0.81944 3.12606 -0.00110 -0.00045 3.13643 -3.01554 1.11672 -0.93976 1.14167 -1.00925 -3.06573 -0.88360 -3.03452 1.19219 -1.58815 1.53895 0.53084 -2.62524 2.61641 -0.53967 2.46109 -0.66344 -1.70507 1.45358 0.35841 -2.76612 0.00177 -3.13483 -3.12473 0.02186 -0.00086 -3.13783 3.13572 -0.00124 -3.13783 -0.00061 -0.00074 3.13648 3.13827 0.00159 0.00132 -3.13536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.006458 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.538690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 11 11 12 13 10 22 10 12 23 7 18 19 8 13 7 8 14 15 10 16 9 11 17 12 20 13 21 1.3989 0.9964 1.2509 1.4017 0.9899 1.471 1.0277 1.026 1.3695 1.3605 1.5645 1.5152 1.1054 1.104 1.5397 1.1035 1.4208 1.4078 1.0952 1.4138 1.0938 1.4171 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 12 7 7 18 8 7 7 7 8 8 14 4 4 4 6 6 10 5 5 6 8 8 11 1 1 2 9 9 12 3 3 11 5 5 12 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 23 18 19 19 13 8 14 15 14 15 15 6 10 16 10 16 16 6 9 9 11 17 17 2 7 7 12 20 20 11 13 13 12 21 21 109.4486 111.077 112.2528 113.6229 111.0214 118.7271 114.1398 108.3881 105.526 109.1088 111.0024 108.4838 109.1237 112.3623 109.1279 109.3102 108.7417 108.108 117.0709 121.2861 121.6375 120.0575 119.8321 120.1097 122.5709 112.0017 125.4201 118.2865 122.0948 119.6181 117.7966 123.5064 118.6965 122.9462 116.3207 120.7326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 18 18 18 19 19 19 13 13 8 8 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 4 4 6 6 16 16 5 5 6 6 8 8 17 17 9 9 20 20 3 3 11 1 1 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 12 12 7 7 7 7 7 7 8 8 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 2 7 11 13 6 10 16 6 10 16 6 9 12 21 4 10 16 4 10 16 4 10 16 5 9 5 9 5 9 1 2 1 2 1 2 11 17 11 17 12 20 12 20 3 13 3 13 5 21 5 -5.139 175.7896 179.7987 0.0596 -67.3236 54.0831 173.9778 165.664 -72.9293 46.9654 179.1026 -0.0564 -0.0298 179.7017 -172.7375 64.0199 -53.798 65.4586 -57.7841 -175.602 -50.5879 -173.8306 68.3516 -91.1956 87.9603 30.2108 -150.6334 149.7099 -31.1343 141.0814 -37.9583 -97.6186 83.3417 20.5961 -158.4437 0.0952 -179.6165 -179.0252 1.2631 -0.0461 -179.7827 179.6647 -0.0718 -179.7874 -0.0354 -0.0441 179.7079 179.8132 0.0932 0.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274115 0.000000 5.593985 7.071103 0.000000 3.514263 2.771068 7.745066 0.000000 3.176132 3.767075 3.644913 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0.16032 0.37010 0.04080 0.05466 0.42153 0.23995 0.31861 -0.26908 0.16056 0.48102 -0.71597 1.21707 -0.57298 1.00111 0.30775 -0.19807 -0.81171 -0.07031 -0.00773 -0.73246 -0.49751 0.18073 0.40805 -0.01886 0.27675 0.22406 0.01142 -0.31713 -0.20379 0.25651 0.09232 0.10145 -0.02042 0.31006 -0.19514 0.00289 -0.02231 -0.04235 -0.03403 0.01911 -0.01598 -0.03156 0.03238 0.00011 -0.01760 0.00227 -0.00826 0.00220 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85940 0.95273 0.86931 1.21461 1.06187 1.19756 0.44045 0.24988 0.41913 1.13248 0.85921 0.97482 0.83117 1.07593 1.23903 1.08601 0.32567 0.36332 0.32700 1.13223 0.85949 0.94821 0.87893 1.11226 1.11387 1.26062 0.33479 0.29938 0.45998 1.15938 0.83100 0.84415 0.78326 0.90096 1.21009 0.95771 0.14403 0.53754 0.14171 1.15976 0.83023 0.89120 0.75234 1.01386 0.96902 0.94998 0.08131 0.07993 0.26887 1.17423 0.81409 0.72597 0.67813 0.86479 0.92862 0.90260 0.08346 0.20787 0.15770 1.17431 0.81408 0.73809 0.56077 0.82874 0.84771 0.94318 0.01495 0.08671 0.23513 1.17432 0.81398 0.76436 0.34441 0.91573 0.85394 0.82990 -0.04632 0.00287 0.14562 1.17432 0.81402 0.75505 0.49724 0.91086 0.90894 0.83140 0.03607 0.20452 0.17325 1.17462 0.81384 0.81374 0.21125 0.75953 0.93474 0.76307 0.15351 0.11934 0.11057 1.17432 0.81409 0.75399 0.50886 0.92935 0.88103 0.83428 0.08902 0.10558 0.21052 1.17433 0.81404 0.77606 0.25043 0.79754 0.91792 0.87402 0.02184 -0.04725 0.09455 1.17427 0.81409 0.75806 0.49201 0.87611 0.91305 0.85539 0.22987 0.22694 0.22218 0.51145 0.24962 0.51309 0.24537 0.51740 0.20523 0.51828 0.22368 0.50479 0.21762 0.51005 0.22565 0.51510 0.22391 0.52143 0.23673 0.47934 0.14792 0.49212 0.14697 1.9735 -0.9440 -1.3184 2.5542 -76.4636 -69.6447 -76.5284 -4.7986 6.8462 1.2707 -2.2513 4.5675 -2.3162 -4.7986 6.8462 1.2707 5.2860 -33.1331 -0.0681 42.3678 -27.6329 4.0065 -3.3028 2.0990 -12.6693 -22.3028 -2558.6197 -547.3403 -281.2093 -84.1142 112.2064 42.8564 21.9597 -3.2111 5.2314 -533.3035 -447.2931 -130.0544 -12.6193 23.3182 5.7687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325026 0.000000 5.795419 7.224907 0.000000 3.627807 2.946194 7.904505 0.000000 3.308271 3.821446 3.731987 4.651195 0.000000 3.321486 3.257282 5.705679 2.473692 2.461673 0.000000 2.437539 2.483571 6.492555 1.470981 3.363980 1.564457 0.000000 3.290509 3.938908 4.191028 3.842340 1.369451 1.515196 2.584997 0.000000 4.045206 5.167593 3.691370 4.650437 2.432098 2.563810 3.433695 1.420839 0.000000 1.398898 1.250901 6.440182 2.501604 3.246274 2.532087 1.539741 3.084939 4.143108 0.000000 4.699469 6.091721 2.410744 5.977899 2.837534 3.850028 4.667460 2.450374 1.407780 5.097105 0.000000 4.692672 5.995561 1.401694 6.527533 2.440517 4.303990 5.135410 2.789429 2.422158 5.179986 1.413758 0.000000 4.033035 4.944162 2.483101 5.921274 1.360524 3.717887 4.557222 2.348924 2.761310 4.341303 2.435303 1.417062 0.000000 3.755196 3.022589 6.143850 2.749040 2.574505 1.105425 2.181873 2.148118 3.410784 2.730268 4.566418 4.768055 3.914541 0.000000 4.238872 4.183496 6.209380 2.582670 3.337844 1.103970 2.142636 2.171084 2.728808 3.453862 4.110948 4.832500 4.479918 1.792906 0.000000 2.455221 3.305749 6.312877 2.108363 3.733636 2.185068 1.103470 2.782415 3.184045 2.155136 4.358939 5.021471 4.722397 3.085558 2.511439 0.000000 4.527353 5.615272 4.580946 4.497321 3.414876 2.781401 3.499458 2.183216 1.095198 4.528305 2.174445 3.421739 3.856069 3.761404 2.544780 3.064866 0.000000 4.031592 2.707185 8.307832 1.027737 4.805569 2.763199 2.089266 4.201598 5.214037 2.706694 6.521039 6.921539 6.140498 2.611616 2.973297 2.983333 5.184592 0.000000 3.811869 3.292684 8.549313 1.025985 5.442407 3.390445 2.103795 4.640969 5.331780 2.866362 6.619725 7.206776 6.655146 3.740713 3.482828 2.380565 5.104373 1.692744 0.000000 5.545339 7.083574 2.623945 6.756956 3.931150 4.753877 5.500322 3.455864 2.194169 6.027490 1.093758 2.173348 3.428535 5.542736 4.852581 5.039165 2.538418 7.381940 7.335459 0.000000 4.509535 5.242720 2.762052 6.659227 2.094870 4.556522 5.326470 3.326447 3.860927 4.851355 3.441323 2.193526 1.100090 4.558979 5.398648 5.588925 4.955323 6.765008 7.384455 4.350826 0.000000 0.996350 2.408444 6.021522 4.390586 3.678982 4.101177 3.304607 3.981761 4.807144 1.969209 5.295199 5.045386 4.253130 4.351247 5.092578 3.438642 5.402404 4.639553 4.539295 6.162551 4.493647 0.000000 6.009720 7.312588 0.989921 8.327528 3.908070 6.133173 6.907549 4.647640 4.405500 6.662511 3.251061 1.985620 2.553010 6.431876 6.748092 6.835632 5.376939 8.641055 8.986755 3.595264 2.410452 6.082908 0.000000 1.6661380 0.4369368 0.3905508 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4513 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.939374213645 -644.937726429337 0.001647784308 -645.125671373408 -0.187944944071 -645.005961413204 0.119709960204 -645.188773808915 -0.182812395711 -645.203517624498 -0.014743815583 -645.204201191907 -0.000683567409 -645.204259546162 -0.000058354255 -645.204265129573 -0.000005583411 -645.204294251997 -0.000029122425 -645.204293835571 0.000000416426 -645.204294542455 -0.000000706884 -645.204294576316 -0.000000033862 -645.204294594221 -0.000000017905 -645.204294598170 -0.000000003949 -645.204294598279 -0.000000000108 -645.204294598279 0.000000000000 -645.204294598288 -0.000000000010 -645.204294598 18 6.432478390560e+02 -3.091560041086e+03 1.012199757085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943671. IVT= 88796 IEndB= 88796 NGot= 2818572288 MDV= 2754350018 LenX= 2754350018 LenY= 2754327077 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76431888e-01 -3.71405425e-01 -5.18678907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016594856 -0.003507789 -0.023439180 -0.026198013 -0.023425676 0.026674337 0.029071149 0.002033466 -0.013249091 -0.005933008 0.014536690 -0.001300746 0.007715052 -0.009683205 0.003382161 0.007774867 0.000637402 0.006126254 -0.012614412 0.005311782 0.005824909 -0.047600455 0.011839677 0.015621020 0.019561916 0.004766875 -0.011816638 0.022420683 0.018356794 -0.010484867 0.013898891 0.017281123 -0.017301038 -0.011621057 0.006393560 0.000451332 -0.014955087 -0.015362555 0.015396136 -0.004445416 -0.004206041 0.002723202 -0.004782020 0.004015322 -0.005216631 0.005067502 0.000240612 -0.003287272 -0.003287646 0.004879918 -0.001363092 -0.001575546 -0.000305950 0.010745579 -0.008395076 0.001962061 -0.007879465 0.006051917 0.000776079 -0.002872506 0.005412475 -0.009336406 0.003888928 0.000087578 -0.012871847 0.001479918 0.007750850 -0.014331890 0.005896749 0.047600455 0.012872531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.221127449297 -645.221149806253 -0.000022356955 -645.221149635086 0.000000171167 -645.221150025776 -0.000000390690 -645.221150061107 -0.000000035331 -645.221150076640 -0.000000015534 -645.221150076928 -0.000000000288 -645.221150076976 -0.000000000047 -645.221150077000 -0.000000000025 -645.221150077 9 6.422858605502e+02 -3.057968419065e+03 9.961234859515e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943671. IVT= 88796 IEndB= 88796 NGot= 2818572288 MDV= 2754350018 LenX= 2754350018 LenY= 2754327077 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= 11325 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 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 -18.809461 -18.808227 -18.764261 -14.004140 -13.984187 -10.030641 -9.983009 -9.953112 -9.945494 -9.943115 -9.926358 -9.922393 -9.905566 -1.013654 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0.989251 1.013127 1.041717 1.050410 1.094750 1.146188 1.166855 1.195018 1.213557 1.322781 1.392253 1.444050 1.496008 1.629432 1.700057 1.716508 22.309810 22.410447 22.492276 22.562215 22.600272 22.625628 22.663193 22.729117 31.468170 31.546314 41.462350 41.502810 41.537827 29.115980 29.116924 29.117157 22.045815 22.049214 15.957030 15.956750 15.959025 15.955718 15.954376 15.954707 15.954561 15.955674 2.512700 2.581603 2.849233 1.843187 1.783107 1.758415 1.633186 1.749334 1.712908 1.582712 1.761637 1.724758 1.629987 1.309589 1.276870 1.578137 1.522191 1.664012 1.832806 1.332386 1.560720 1.395734 1.439874 1.802292 1.816970 2.111615 1.658342 1.585012 1.581276 2.390084 1.281956 2.390616 1.714996 1.901572 1.780183 1.643023 2.109129 1.851361 1.518808 1.563687 1.314857 1.866598 1.457069 1.180958 1.206163 1.610917 1.648968 1.795621 2.026095 1.481082 1.503293 1.799539 1.902439 1.473325 1.447792 1.312071 1.399149 1.665795 1.318052 1.747088 1.355472 1.410699 1.431885 1.727682 1.502386 1.599281 1.983178 1.870178 2.416401 2.080230 2.041218 1.808183 2.144059 1.833214 1.755707 1.805258 2.407754 2.057688 2.564171 2.126131 2.428767 2.349651 2.020622 2.370584 3.219826 2.983060 2.429299 2.299243 2.290619 2.050639 2.280314 2.529133 2.404044 2.376264 2.428922 2.410719 2.638263 2.875962 2.625059 2.845181 2.749159 2.668630 2.830174 2.894939 3.014339 2.969704 2.906348 2.843873 2.628911 2.637166 2.748793 2.885464 2.926415 2.691800 2.735490 2.621584 2.860977 3.097383 2.911954 3.291801 4.029755 4.734114 5.078357 5.173430 57.408579 57.408658 57.407125 57.403445 57.395911 57.394755 57.386003 57.385559 80.073363 80.068432 105.854040 105.845667 105.841881 6.422858605502D+02 PT1195.500S 2017-08-27T18:55:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.397234 -0.214630 -0.399760 -0.509837 0.003507 -0.537441 -0.243674 0.201175 -0.305680 0.145795 -0.301022 0.326516 -0.561962 0.238930 0.241539 0.277365 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0.89102 0.91675 0.91991 0.95396 0.97568 0.97877 0.98925 1.01313 1.04172 1.05041 1.09475 1.14619 1.16685 1.19502 1.21356 1.32278 1.39225 1.44405 1.49601 1.62943 1.70006 1.71651 22.30981 22.41045 22.49228 22.56221 22.60027 22.62563 22.66319 22.72912 31.46817 31.54631 41.46235 41.50281 41.53783 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 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 -18.80946 -18.80823 -18.76426 -14.00414 -13.98419 -10.03064 -9.98301 -9.95311 -9.94549 -9.94311 -9.92636 -9.92239 -9.90557 -1.01365 -0.98631 -0.93415 -0.87062 -0.81888 -0.73655 -0.72203 -0.66999 -0.61639 -0.59442 -0.56229 -0.52824 -0.51382 -0.47317 -0.46517 -0.44349 -0.42270 -0.41814 -0.40649 -0.40172 -0.37849 -0.37698 -0.36713 -0.34539 -0.33688 -0.33511 -0.33082 -0.31898 -0.30761 -0.27265 -0.25919 -0.23383 -0.21352 -0.20896 -0.19151 -0.06704 -0.05025 -0.04285 0.01922 0.03954 0.06492 0.07765 0.09047 0.11449 0.11590 0.12692 0.12896 0.14618 0.15273 0.16663 0.17125 0.17858 0.18348 0.20185 0.20675 0.21675 0.22548 0.25640 0.25983 0.26907 0.29746 0.30198 0.30890 0.31864 0.33659 0.34160 0.34555 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85934 0.95544 0.88869 1.21594 1.04417 1.18120 0.45626 0.25659 0.42396 1.13254 0.85915 0.97800 0.84605 1.05937 1.23381 1.08161 0.33882 0.37382 0.32798 1.13231 0.85944 0.94952 0.89690 1.07967 1.11684 1.25772 0.33881 0.32037 0.47461 1.15933 0.83113 0.83586 0.77458 0.91586 1.20047 0.95709 0.17094 0.54901 0.15446 1.15977 0.83028 0.88824 0.75992 1.00427 0.96750 0.94787 0.08471 0.10026 0.28227 1.17427 0.81410 0.72590 0.68409 0.85272 0.92686 0.89758 0.07090 0.21326 0.15788 1.17437 0.81412 0.73486 0.57952 0.82238 0.83116 0.93700 0.01981 0.08673 0.21635 1.17441 0.81404 0.76387 0.38023 0.90476 0.83689 0.81656 -0.04749 0.00836 0.14216 1.17439 0.81406 0.75501 0.52517 0.89831 0.89876 0.81702 0.03558 0.20639 0.17970 1.17474 0.81384 0.81467 0.25303 0.73643 0.91789 0.75044 0.14907 0.10924 0.10389 1.17437 0.81413 0.75486 0.52280 0.91958 0.87233 0.82810 0.08094 0.09752 0.20592 1.17445 0.81407 0.77461 0.31677 0.77133 0.90370 0.85866 0.01384 -0.02630 0.10372 1.17433 0.81415 0.75699 0.50400 0.86179 0.90569 0.84546 0.21324 0.20785 0.21871 0.50815 0.24941 0.50902 0.24987 0.51412 0.22257 0.51437 0.24298 0.49746 0.21728 0.50157 0.22151 0.51037 0.23041 0.51413 0.25314 0.47281 0.15300 0.48286 0.15701 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 O O O N N C C C C C C C C H H H H H H H H H H -0.413967 -0.231150 -0.426188 -0.548720 -0.025083 -0.517550 -0.216302 0.206211 -0.304379 0.176749 -0.270557 0.295155 -0.502199 0.242442 0.241114 0.263313 0.242648 0.285264 0.276920 0.259219 0.232729 0.374192 0.360139 0.00000 5.68983103e-01 -1.58359572e-01 -5.69007262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4462 -0.4025 -1.4463 2.0845 -72.1134 -69.5087 -77.8972 -8.3463 7.3328 0.3978 1.0597 3.6644 -4.7241 -8.3463 7.3328 0.3978 -4.0666 -31.6044 -1.1845 39.1188 -18.4635 0.4625 -3.7672 5.2379 -14.6884 -19.4724 -2546.8455 -572.1569 -296.3526 -173.7374 134.9586 36.1115 22.8689 2.2876 3.2656 -531.3837 -471.0875 -140.1678 -21.3945 29.2922 -0.6481 0 -645.2211501 7.362E-9 2.281E-5 0.7878647,2.7243927,-3.5122575,-6.2052807,5.4517899,0.2957294 C01 [X(C8H10N2O3)] 0.5689831 -0.1583596 -0.5690073 @ -0.000020500 -0.000008604 0.000010185 0.000001153 -0.000011754 0.000003238 0.000038280 -0.000006381 -0.000003578 0.000014800 0.000049671 0.000002468 0.000034633 -0.000019157 -0.000006942 0.000049108 0.000001482 0.000022889 -0.000013547 -0.000104633 -0.000027204 -0.000005192 0.000033810 -0.000032782 -0.000001155 0.000005425 0.000020737 0.000026363 0.000059495 -0.000028069 -0.000004741 -0.000010388 0.000009664 -0.000047054 0.000022841 0.000008316 -0.000032431 0.000013313 0.000007261 -0.000004882 0.000013400 0.000006157 -0.000011938 -0.000010149 -0.000012907 0.000002648 0.000005224 0.000006245 -0.000007297 -0.000007784 0.000005666 -0.000012033 -0.000012979 -0.000003620 -0.000017230 -0.000027092 -0.000000353 0.000003004 -0.000003819 0.000003351 0.000005031 0.000006398 0.000000190 0.000005859 0.000005534 0.000003741 -0.000002880 0.000006148 0.000005348 172.0972 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000122047 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22443.inp" -scrdir="/scratch/" chk=000122047-Freq.chk nprocshared=12 mem=21GB #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 000122047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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| 0.000116 0.000025 0.032260 0.012726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.647016e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.3379776655 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 172.0972 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325025 0.000000 5.795419 7.224907 0.000000 3.627807 2.946194 7.904505 0.000000 3.308271 3.821446 3.731987 4.651195 0.000000 3.321486 3.257281 5.705679 2.473692 2.461673 0.000000 2.437539 2.483571 6.492555 1.470981 3.363980 1.564456 0.000000 3.290508 3.938908 4.191028 3.842340 1.369451 1.515196 2.584996 0.000000 4.045206 5.167593 3.691369 4.650438 2.432097 2.563811 3.433695 1.420839 0.000000 1.398898 1.250901 6.440182 2.501604 3.246275 2.532086 1.539741 3.084939 4.143108 0.000000 4.699468 6.091721 2.410744 5.977899 2.837534 3.850029 4.667460 2.450374 1.407779 5.097105 0.000000 4.692671 5.995560 1.401694 6.527533 2.440517 4.303990 5.135409 2.789429 2.422157 5.179985 1.413758 0.000000 4.033035 4.944162 2.483101 5.921274 1.360524 3.717887 4.557221 2.348923 2.761309 4.341303 2.435303 1.417062 0.000000 3.755195 3.022589 6.143850 2.749040 2.574505 1.105426 2.181872 2.148118 3.410784 2.730268 4.566418 4.768055 3.914541 0.000000 4.238872 4.183495 6.209380 2.582670 3.337844 1.103970 2.142635 2.171084 2.728808 3.453862 4.110948 4.832500 4.479918 1.792906 0.000000 2.455220 3.305748 6.312877 2.108363 3.733636 2.185067 1.103470 2.782415 3.184045 2.155135 4.358939 5.021471 4.722396 3.085558 2.511439 0.000000 4.527352 5.615272 4.580945 4.497321 3.414875 2.781400 3.499457 2.183216 1.095198 4.528305 2.174445 3.421738 3.856068 3.761404 2.544780 3.064866 0.000000 4.031592 2.707185 8.307831 1.027737 4.805568 2.763198 2.089265 4.201597 5.214037 2.706693 6.521039 6.921539 6.140498 2.611615 2.973296 2.983333 5.184592 0.000000 3.811869 3.292684 8.549312 1.025985 5.442406 3.390444 2.103795 4.640968 5.331780 2.866361 6.619725 7.206776 6.655145 3.740713 3.482827 2.380565 5.104372 1.692745 0.000000 5.545339 7.083574 2.623945 6.756957 3.931150 4.753877 5.500322 3.455864 2.194169 6.027490 1.093758 2.173348 3.428534 5.542736 4.852582 5.039166 2.538418 7.381940 7.335458 0.000000 4.509535 5.242721 2.762052 6.659228 2.094871 4.556523 5.326470 3.326447 3.860926 4.851355 3.441323 2.193526 1.100091 4.558979 5.398649 5.588925 4.955322 6.765008 7.384455 4.350826 0.000000 0.996351 2.408444 6.021521 4.390587 3.678982 4.101177 3.304607 3.981760 4.807144 1.969210 5.295199 5.045385 4.253129 4.351247 5.092578 3.438642 5.402403 4.639553 4.539295 6.162551 4.493647 0.000000 6.009720 7.312588 0.989921 8.327528 3.908070 6.133174 6.907549 4.647640 4.405499 6.662512 3.251062 1.985620 2.553011 6.431877 6.748093 6.835632 5.376938 8.641055 8.986755 3.595264 2.410452 6.082907 0.000000 C8H10N2O3 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 0 172.0972 AuxInfo=1/0/N:9,11,6,13,8,12,7,10,4,5,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.2,13.1/rA:23OO1ONN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s6;s5s6;s8;s1s2s7;s9;s3s11;s5s12;s6;s6;s7;s9;s4;s4;s11;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6661385 0.4369368 0.3905508 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= 4851 NPrTT= 25056 LenC2= 4513 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.963296700002 -644.924452521291 0.038844178711 -645.125571923653 -0.201119402363 -644.968486668886 0.157085254767 -645.197664367016 -0.229177698131 -645.219927894788 -0.022263527771 -645.221098036638 -0.001170141851 -645.221177246849 -0.000079210210 -645.221185797449 -0.000008550601 -645.221188150680 -0.000002353230 -645.221156626959 0.000031523721 -645.221156731518 -0.000000104559 -645.221156714553 0.000000016964 -645.221156811706 -0.000000097152 -645.221156816626 -0.000000004921 -645.221156817060 -0.000000000434 -645.221156817083 -0.000000000023 -645.221156817078 0.000000000005 -645.221156817 18 6.422858375984e+02 -3.057968506925e+03 9.961235348439e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943919. IVT= 89044 IEndB= 89044 NGot= 2818572288 MDV= 2754349770 LenX= 2754349770 LenY= 2754326829 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.45D+02 8.13D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 8.87D+01 1.85D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.01D-01 5.88D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.53D-04 1.32D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 2.47D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.40D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 6.75D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.355 15.502 103.676 13.044 -12.892 78.059 246.820 31.164 198.176 46.933 -45.823 153.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.900S 2017-08-27T18:56:33.000+02:00 -18.80946 -18.80823 -18.76426 -14.00414 -13.98419 -10.03064 -9.98301 -9.95311 -9.94549 -9.94312 -9.92636 -9.92239 -9.90557 -1.01365 -0.98631 -0.93415 -0.87062 -0.81888 -0.73655 -0.72203 -0.66999 -0.61639 -0.59442 -0.56229 -0.52824 -0.51382 -0.47317 -0.46517 -0.44349 -0.42270 -0.41814 -0.40649 -0.40172 -0.37849 -0.37698 -0.36713 -0.34539 -0.33688 -0.33511 -0.33082 -0.31898 -0.30761 -0.27265 -0.25919 -0.23383 -0.21352 -0.20896 -0.19151 -0.06704 -0.05025 -0.04285 0.01922 0.03954 0.06492 0.07765 0.09048 0.11449 0.11590 0.12692 0.12897 0.14618 0.15273 0.16663 0.17124 0.17858 0.18348 0.20185 0.20676 0.21675 0.22549 0.25641 0.25984 0.26908 0.29746 0.30198 0.30890 0.31864 0.33659 0.34160 0.34555 0.35407 0.36870 0.37073 0.37728 0.38402 0.40509 0.40906 0.41218 0.43777 0.44333 0.45603 0.47974 0.49411 0.50233 0.51643 0.53347 0.54962 0.57615 0.59134 0.59580 0.61213 0.63524 0.65023 0.67538 0.68949 0.69935 0.70967 0.72937 0.74231 0.79229 0.80612 0.82687 0.84633 0.85291 0.87259 0.89102 0.91675 0.91991 0.95396 0.97568 0.97876 0.98925 1.01313 1.04172 1.05042 1.09476 1.14619 1.16686 1.19502 1.21357 1.32278 1.39225 1.44406 1.49601 1.62943 1.70005 1.71651 22.30981 22.41045 22.49228 22.56221 22.60027 22.62563 22.66319 22.72912 31.46817 31.54631 41.46235 41.50281 41.53783 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 O O O N N C C C C C C C C H H H H H H H H H H -0.413959 -0.231147 -0.426182 -0.548717 -0.025099 -0.517540 -0.216300 0.206261 -0.304407 0.176724 -0.270562 0.295106 -0.502150 0.242440 0.241115 0.263312 0.242645 0.285267 0.276921 0.259220 0.232721 0.374192 0.360140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.039767 -0.231147 -0.066042 0.013471 -0.025099 -0.033986 0.047012 0.206261 -0.061762 0.176724 -0.011342 0.295106 -0.269429 0.00000 5.76405060e-01 1.42825437e-01 5.65600637e-01 1.41355319e+02 1.55017357e+01 1.03676270e+02 1.30441123e+01 -1.28921046e+01 7.80587012e+01 -10.3697 -0.0006 -0.0004 -0.0003 6.2548 8.0529 24.2372 46.9902 59.5271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0044 46.8957 59.4408 75.1261 141.2561 220.2726 223.2416 254.7789 305.8052 316.8560 369.6965 378.2043 400.6245 420.3468 444.9231 508.7762 545.4019 591.9575 609.3126 631.9626 688.5224 714.5834 737.3984 768.7070 786.9990 832.2982 851.5283 877.4437 953.4465 966.6099 978.0680 997.9969 1039.0626 1099.4302 1119.3650 1143.4679 1144.9282 1196.1879 1238.7603 1246.5960 1258.4661 1294.0817 1320.8902 1322.5471 1331.9363 1370.5552 1394.1646 1457.2799 1472.0525 1572.6347 1596.7593 1650.8318 1657.2367 3012.6782 3053.4908 3085.1721 3087.9506 3142.6224 3174.4018 3437.8060 3499.9862 3561.1936 3574.2169 5.2158 6.4238 6.5070 5.9269 5.8486 2.6152 1.8708 4.4003 2.5169 2.3448 2.3473 1.4511 3.1007 3.7056 4.8909 3.2743 3.9373 1.7571 1.9644 7.5634 1.5658 3.8960 3.7471 3.7518 4.8081 2.6816 2.2021 1.4564 1.9119 1.4188 2.9243 3.1636 2.4758 1.4707 2.0877 1.4384 1.3465 1.4052 1.9578 2.0140 2.1003 1.4961 1.8442 1.6265 2.9292 1.4287 2.3878 1.1090 2.8774 5.5624 6.4676 1.0906 8.4256 1.0594 1.0863 1.1028 1.0911 1.0903 1.0969 1.0453 1.0639 1.0965 1.0660 0.0018 0.0083 0.0135 0.0197 0.0688 0.0748 0.0549 0.1683 0.1387 0.1387 0.1890 0.1223 0.2932 0.3858 0.5704 0.4994 0.6901 0.3628 0.4297 1.7797 0.4374 1.1721 1.2005 1.3062 1.7546 1.0945 0.9408 0.6606 1.0240 0.7810 1.6482 1.8565 1.5749 1.0474 1.5412 1.1081 1.0399 1.1846 1.7701 1.8440 1.9598 1.4762 1.8958 1.6762 3.0617 1.5812 2.7345 1.3876 3.6737 8.1052 9.7157 1.7512 13.6338 5.6652 5.9674 6.1848 6.1298 6.3443 6.5123 7.2785 7.6785 8.1932 8.0235 0.0687 0.0041 0.6141 2.3606 0.2477 14.9256 24.5773 8.6002 24.4182 11.5519 41.5560 117.6553 13.0898 8.2962 27.1715 12.5136 17.3074 86.4029 78.9162 2.4775 259.2180 29.0255 2.6652 11.6114 1.6604 11.8542 25.8986 8.1007 3.1605 2.3101 21.5426 7.0183 190.6735 16.0608 47.1911 45.7475 168.7788 6.2055 3.1648 0.2876 46.4044 2.4527 11.7183 6.7121 0.7553 5.1300 57.0196 8.5815 131.0687 1.6650 13.9226 34.8102 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