Gaussian 09 GINC-KIMIK2071 CBGUSER 000266726 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.10329999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25723.inp" -scrdir="/scratch/" chk=000266726.chk nprocshared=4 mem=3GB #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 000266726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 8 8 9 10 10 11 11 12 12 13 14 15 15 15 14 6 6 7 7 8 14 9 9 10 11 12 16 13 17 13 18 19 15 20 21 22 1.1993 1.2151 1.2199 1.1833 1.3675 1.4607 1.4824 1.485 1.4078 1.4039 1.405 1.3963 1.0926 1.3943 1.0955 1.4003 1.0927 1.0914 1.4892 1.1035 1.0977 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 2 2 3 4 5 5 9 6 6 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 5 14 14 14 20 20 21 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 14 3 9 9 5 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 12 19 19 5 15 15 20 21 22 21 22 22 122.8249 117.348 119.8215 125.3415 117.1331 117.4892 119.1521 122.295 118.1967 119.4453 122.567 117.207 120.2257 120.0194 119.76 120.2129 119.8233 119.6533 120.5221 120.4019 119.7065 119.8888 120.0623 119.8626 120.0727 118.872 126.4488 114.6786 110.394 113.8798 110.7646 107.4695 106.5237 107.4763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 7 7 14 14 7 7 8 8 2 2 3 3 5 5 10 10 5 5 9 9 6 6 8 8 8 8 16 16 9 9 17 17 10 10 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 4 9 10 9 10 1 15 1 15 8 11 8 11 6 11 6 11 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 20 21 22 20 21 22 0.9393 -179.9268 -87.5664 89.5311 93.3204 -89.5821 -12.632 167.6072 166.529 -13.2317 137.0151 -42.793 -45.0583 135.1336 -4.2367 175.5658 178.7009 -1.4966 -176.8521 2.1372 0.3305 179.3198 -178.4567 1.9558 1.7305 -177.8571 0.6043 179.999 -178.3805 1.0143 -0.7916 179.7675 178.7923 -0.6486 -0.3747 179.065 -179.7683 -0.3287 -3.0608 -124.0481 114.68 176.6787 55.6914 -65.5805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5117 LenP2D= 17839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.96D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00691 0.00875 0.00920 0.01321 0.01653 0.01765 0.01897 0.02060 0.02083 0.02105 0.02110 0.02116 0.02131 0.03171 0.04717 0.07397 0.07689 0.09585 0.09787 0.15844 0.15928 0.15998 0.16016 0.16083 0.16247 0.16392 0.21713 0.22012 0.23274 0.23903 0.24769 0.25022 0.25066 0.25271 0.25693 0.27426 0.31175 0.32182 0.33008 0.33339 0.33895 0.33999 0.34397 0.34508 0.34560 0.34654 0.35574 0.36687 0.38935 0.41706 0.43329 0.45468 0.45692 0.47060 0.50467 0.66056 0.96611 1.00801 1.07687 RFO step: Lambda=-7.20230248D-07. 1 2 0.00085594 0.00000073 0.00000071 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.35599 2.43553 2.44240 2.37647 2.77996 2.71629 2.75312 2.80561 2.68837 2.67529 2.66664 2.66645 2.06938 2.66170 2.06656 2.67362 2.06839 2.06770 2.86573 2.07791 2.08665 2.08735 2.10506 1.99668 2.18144 2.16858 2.05229 2.06190 1.98740 2.15644 2.05929 2.05935 2.12357 2.04022 2.11912 2.11184 2.06526 2.10603 2.08781 2.07202 2.12335 2.09527 2.08914 2.09863 2.09230 2.09001 2.10086 2.11063 2.17464 1.99788 1.89186 1.95378 1.90828 1.91014 1.91226 1.88736 0.04330 -3.09736 -1.39794 1.60423 1.74263 -1.53839 -0.17490 2.95855 2.96767 -0.18207 2.69269 -0.47366 -0.47842 2.63841 -0.14822 3.01924 3.13281 0.01709 -3.04922 0.08010 -0.03917 3.09015 -3.10572 0.03826 0.01119 -3.12802 0.03311 -3.12652 -3.09593 0.02763 -0.01792 3.13192 3.12121 -0.01213 -0.00384 3.12945 -3.12730 0.00599 -0.03778 -2.14628 2.04591 3.11231 1.00380 -1.08720 -0.00033 -0.00024 -0.00018 0.00006 0.00006 -0.00004 0.00001 -0.00004 0.00013 -0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00009 0.00001 0.00000 -0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00044 -0.00003 0.00007 -0.00003 0.00007 -0.00009 0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00006 -0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00008 0.00011 0.00012 0.00015 -0.00019 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 0.00001 0.00002 -0.00003 0.00004 0.00007 -0.00001 0.00000 0.00010 0.00002 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00007 -0.00009 0.00002 -0.00048 0.00006 -0.00010 0.00000 0.00002 -0.00008 0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00004 0.00007 -0.00001 -0.00003 0.00005 0.00001 -0.00006 0.00005 0.00002 0.00004 -0.00006 0.00005 -0.00004 -0.00012 0.00005 0.00009 -0.00003 -0.00055 -0.00038 0.00036 0.00009 0.00017 -0.00010 0.00016 0.00010 0.00034 0.00028 0.00007 0.00002 -0.00025 -0.00030 -0.00037 -0.00032 -0.00009 -0.00004 0.00022 0.00012 -0.00003 -0.00013 0.00016 0.00002 0.00011 -0.00003 0.00003 -0.00011 0.00013 -0.00001 -0.00011 -0.00007 0.00003 0.00007 0.00004 0.00000 0.00019 0.00015 -0.00008 -0.00015 -0.00001 -0.00001 -0.00009 0.00006 -0.00028 -0.00025 -0.00024 -0.00021 0.00088 -0.00018 -0.00006 0.00003 0.00024 0.00002 0.00006 -0.00009 -0.00004 0.00010 -0.00010 -0.00023 0.00003 0.00000 -0.00032 -0.00005 -0.00002 0.00003 -0.00016 0.00007 0.00009 -0.00018 0.00002 0.00018 -0.00081 -0.00023 0.00040 -0.00013 0.00014 -0.00025 0.00012 -0.00004 0.00018 -0.00014 -0.00014 0.00036 -0.00022 0.00020 0.00002 -0.00022 0.00000 0.00019 -0.00018 -0.00003 0.00003 0.00000 -0.00020 0.00014 0.00020 -0.00006 -0.00016 0.00009 0.00018 -0.00028 -0.00052 -0.00021 0.00000 0.00031 0.00039 0.00066 -0.00010 0.00017 -0.00250 -0.00209 -0.00145 -0.00105 0.00054 0.00012 0.00019 -0.00022 -0.00020 -0.00019 0.00008 0.00009 -0.00011 -0.00001 0.00029 0.00039 0.00000 0.00024 -0.00002 0.00023 -0.00022 -0.00027 -0.00032 -0.00037 0.00008 0.00013 -0.00017 -0.00012 0.00030 0.00043 0.00010 0.00002 0.00015 -0.00018 -0.00020 -0.00014 -0.00012 -0.00006 0.00069 -0.00021 -0.00007 0.00001 0.00021 -0.00002 -0.00002 -0.00008 -0.00002 0.00007 -0.00006 -0.00016 0.00002 0.00000 -0.00022 -0.00003 -0.00002 0.00002 -0.00009 0.00000 0.00008 -0.00011 -0.00007 0.00020 -0.00129 -0.00016 0.00030 -0.00013 0.00016 -0.00032 0.00017 -0.00007 0.00015 -0.00008 -0.00018 0.00033 -0.00015 0.00019 -0.00001 -0.00017 0.00001 0.00012 -0.00013 0.00000 0.00007 -0.00006 -0.00016 0.00010 0.00008 -0.00001 -0.00007 0.00006 -0.00036 -0.00066 -0.00016 -0.00012 0.00017 0.00021 0.00055 0.00076 0.00024 0.00045 -0.00243 -0.00207 -0.00170 -0.00134 0.00017 -0.00019 0.00011 -0.00026 0.00002 -0.00007 0.00004 -0.00004 0.00005 0.00001 0.00040 0.00036 0.00003 0.00013 0.00011 0.00021 -0.00033 -0.00034 -0.00029 -0.00030 0.00012 0.00013 0.00002 0.00003 0.00022 0.00028 0.00009 0.00001 0.00006 -0.00013 2.35579 2.43539 2.44228 2.37641 2.78064 2.71608 2.75305 2.80562 2.68858 2.67528 2.66661 2.66637 2.06936 2.66177 2.06650 2.67346 2.06841 2.06770 2.86551 2.07788 2.08663 2.08738 2.10498 1.99668 2.18153 2.16847 2.05222 2.06210 1.98611 2.15627 2.05958 2.05923 2.12373 2.03990 2.11929 2.11177 2.06541 2.10594 2.08763 2.07235 2.12320 2.09546 2.08913 2.09846 2.09230 2.09013 2.10072 2.11062 2.17471 1.99782 1.89170 1.95388 1.90836 1.91013 1.91218 1.88742 0.04294 -3.09802 -1.39810 1.60410 1.74280 -1.53819 -0.17435 2.95931 2.96791 -0.18162 2.69026 -0.47573 -0.48012 2.63707 -0.14805 3.01905 3.13292 0.01683 -3.04920 0.08004 -0.03913 3.09011 -3.10567 0.03827 0.01159 -3.12766 0.03314 -3.12639 -3.09582 0.02784 -0.01825 3.13158 3.12092 -0.01243 -0.00372 3.12958 -3.12729 0.00602 -0.03755 -2.14600 2.04600 3.11231 1.00386 -1.08732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000070 0.004851 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413810e-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 1 2 3 4 5 5 5 6 8 8 9 10 10 11 11 12 12 13 14 15 15 15 14 6 6 7 7 8 14 9 9 10 11 12 16 13 17 13 18 19 15 20 21 22 1.2467 1.2888 1.2925 1.2576 1.4711 1.4374 1.4569 1.4847 1.4226 1.4157 1.4111 1.411 1.0951 1.4085 1.0936 1.4148 1.0945 1.0942 1.5165 1.0996 1.1042 1.1046 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 7 7 8 2 2 3 4 5 5 9 6 6 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 5 14 14 14 20 20 21 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 14 3 9 9 5 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 12 19 19 5 15 15 20 21 22 21 22 22 120.6112 114.4015 124.9873 124.2504 117.5875 118.1384 113.8697 123.5548 117.9885 117.9923 121.6718 116.896 121.4166 120.9993 118.3305 120.6664 119.6229 118.7181 121.6589 120.0501 119.6992 120.2426 119.8797 119.7485 120.3701 120.9301 124.5979 114.4703 108.3955 111.9433 109.3366 109.4427 109.5641 108.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 7 7 14 14 7 7 8 8 2 2 3 3 5 5 10 10 5 5 9 9 6 6 8 8 8 8 16 16 9 9 17 17 10 10 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 4 4 9 10 9 10 1 15 1 15 8 11 8 11 6 11 6 11 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 20 21 22 20 21 2.4812 -177.4659 -80.096 91.9153 99.8452 -88.1435 -10.0208 169.5124 170.0348 -10.432 154.2796 -27.1388 -27.4116 151.17 -8.4924 172.99 179.4966 0.9789 -174.7075 4.5896 -2.2443 177.0528 -177.9445 2.1921 0.641 -179.2224 1.8971 -179.1362 -177.3837 1.583 -1.027 179.4456 178.8322 -0.6952 -0.2202 179.3042 -179.1812 0.3432 -2.1644 -122.9729 117.2218 178.322 57.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.735812 0.000000 3.997701 2.163192 0.000000 3.885982 4.253026 4.137091 0.000000 2.313589 4.005483 2.925673 2.201592 0.000000 4.660962 1.215105 1.219872 3.770529 2.989042 0.000000 2.706174 4.371231 3.650680 1.183326 1.367537 3.622089 0.000000 3.615245 3.503870 2.938997 2.742720 1.460712 2.537279 2.483849 0.000000 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-0.04186 0.13800 -0.45939 -0.32259 0.36881 0.19453 0.04227 -0.09683 -0.20205 0.26826 0.14452 -0.29819 0.06429 0.08111 0.03514 -0.25758 -0.42236 0.01277 0.20182 0.21817 -0.09779 -0.16593 -0.09563 -0.13350 -0.38611 -0.12038 -0.51139 -0.12259 -0.43894 0.13877 -0.00586 0.07559 -0.24495 -0.22846 0.04339 0.29610 0.23101 0.40483 0.08116 0.19331 -0.16878 -0.25135 -0.12929 0.22872 -0.18994 -0.10085 0.03462 0.09964 -0.03877 0.32821 0.37601 0.07006 -0.58447 0.16556 -0.11856 0.08518 0.78354 -0.82998 0.54198 -0.04205 0.77807 0.55734 -1.37628 -2.84028 0.49952 -0.60579 -0.21890 0.84683 0.33945 0.07825 -0.07475 0.21344 -0.14575 -0.01641 -0.02990 -0.11831 -0.01839 -0.00783 -0.14939 -0.04462 0.10396 -0.02819 0.03368 -0.00002 -0.00794 0.00982 -0.01344 0.00586 0.00045 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13248 0.85916 0.98216 0.82387 1.09530 0.97874 1.32694 0.18959 0.33325 0.40296 1.13262 0.85889 0.98641 0.90603 1.14101 1.16839 1.03292 0.32662 0.29780 0.29091 1.13260 0.85892 0.98185 0.91146 0.97225 1.35082 1.02741 0.21759 0.42186 0.29474 1.13257 0.85896 0.98670 0.88938 1.26667 0.98324 1.11311 0.33908 0.33419 0.26316 1.15941 0.83061 0.83890 0.77300 0.94170 1.14627 0.94357 0.12725 0.44130 0.07848 1.15948 0.83055 0.89816 0.57432 0.98296 1.02366 0.97938 0.15174 0.18218 0.20334 1.16029 0.82961 0.95788 0.81248 1.14592 0.77263 0.84274 0.15908 0.19761 0.03696 1.17431 0.81397 0.75628 0.36064 0.82123 0.93736 0.83185 -0.12486 -0.07814 0.19930 1.17434 0.81381 0.76631 0.36741 0.93662 0.80240 0.85061 -0.13360 -0.03130 0.20373 1.17437 0.81401 0.75722 0.53604 0.93629 0.92839 0.76003 0.06277 0.10495 0.22939 1.17436 0.81401 0.75632 0.56132 0.91102 0.96008 0.75395 0.07459 0.10669 0.22260 1.17441 0.81411 0.75994 0.52901 0.91961 0.95224 0.74224 -0.01476 0.11039 0.22102 1.17439 0.81412 0.75757 0.53614 0.95366 0.91396 0.75291 0.12892 -0.04534 0.22412 1.17461 0.81403 0.80623 0.21437 0.85977 0.72109 0.89086 0.05174 0.13579 0.09846 1.17412 0.81427 0.72455 0.72955 0.94511 0.95134 0.87278 0.22081 0.21472 0.16333 0.51143 0.21781 0.50779 0.21732 0.51441 0.23620 0.51440 0.23442 0.50397 0.23044 0.50639 0.24165 0.49400 0.20889 -5.7820 3.8154 -3.9267 7.9628 -89.0052 -84.9144 -89.5848 -4.9775 -0.8673 -0.1814 -1.1704 2.9204 -1.7500 -4.9775 -0.8673 -0.1814 -92.8292 35.6752 -10.4110 -4.7361 -4.2872 -4.4261 7.5380 -8.1859 4.2607 -4.7359 -1763.0263 -1013.5234 -687.4387 -74.2491 52.7012 -49.0538 14.8420 -21.6863 -4.7168 -426.3094 -408.1432 -281.4896 5.4914 28.3330 3.0365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975493 0.000000 3.945795 2.281785 0.000000 3.978559 4.293550 3.823336 0.000000 2.354582 4.198271 2.792223 2.289721 0.000000 4.765741 1.288826 1.292462 3.595058 3.002907 0.000000 2.726937 4.563839 3.426547 1.257572 1.471089 3.600515 0.000000 3.680875 3.641850 2.896039 2.713801 1.437400 2.538908 2.526601 0.000000 4.686821 2.374359 2.384237 3.260339 2.520028 1.484666 3.365986 1.422626 0.000000 4.433416 4.781540 4.286166 3.408867 2.445465 3.812577 3.376249 1.415703 2.432827 0.000000 6.012961 2.779888 3.586443 4.264100 3.803545 2.467992 4.604546 2.471432 1.411123 2.823096 0.000000 5.810142 5.002003 5.053555 4.389811 3.750552 4.294228 4.616685 2.460251 2.810936 1.411024 2.443595 0.000000 6.483640 4.176065 4.773614 4.749189 4.280901 3.770317 5.121191 2.848939 2.437223 2.447870 1.408513 1.414818 0.000000 1.246736 5.065024 3.133087 3.577335 1.456888 3.798329 2.461192 2.567133 3.559814 3.393772 4.843384 4.712844 5.310984 0.000000 2.449721 5.201516 3.282824 4.780156 2.500508 3.938633 3.819352 2.925491 3.660381 3.606475 4.739672 4.680768 5.164053 1.516479 0.000000 4.185307 5.737852 4.976217 3.621039 2.629238 4.695026 3.420249 2.162129 3.420779 1.095070 3.917559 2.183200 3.444344 3.344521 3.709675 0.000000 6.824948 2.442489 3.846963 4.973819 4.675813 2.633979 5.386207 3.448872 2.161057 3.916148 1.093577 3.446221 2.190143 5.673543 5.506673 5.010262 0.000000 6.524465 6.070619 6.126768 5.182218 4.616275 5.388724 5.424033 3.446634 3.905459 2.172416 3.436886 1.094547 2.181667 5.492051 5.429857 2.511993 4.357329 0.000000 7.568959 4.832201 5.711333 5.720267 5.374640 4.637361 6.178466 3.943114 3.428506 3.441260 2.170386 2.182728 1.094181 6.388757 6.157812 4.352754 2.525513 2.519308 0.000000 2.571747 6.129374 4.070024 5.664616 3.420355 4.892787 4.590326 4.007813 4.741866 4.611585 5.812034 5.688044 6.216619 2.135704 1.099584 4.570125 6.543179 6.360278 7.184067 0.000000 3.193780 5.509018 3.918392 5.019936 2.786112 4.271104 4.208045 2.785424 3.623453 3.045650 4.458530 3.979721 4.601138 2.184142 1.104210 3.102517 5.316017 4.599903 5.533425 1.799075 0.000000 3.134795 4.419438 2.522828 4.909325 2.781748 3.230957 4.083738 2.953668 3.237766 3.882535 4.289201 4.779241 4.952281 2.151534 1.104581 4.267579 4.886198 5.650281 5.906405 1.800726 1.788508 0.000000 0.7974903 0.5385687 0.4555884 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5097 LenP2D= 17722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.37D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -772.611969447169 -772.622637947518 -0.010668500349 -770.729338995187 1.893298952331 -772.698586660272 -1.969247665085 -772.918131570458 -0.219544910186 -772.835112678921 0.083018891537 -772.980698251896 -0.145585572974 -773.028983696748 -0.048285444853 -773.061267998596 -0.032284301848 -773.067510834034 -0.006242835438 -773.068019524226 -0.000508690192 -773.068026958022 -0.000007433796 -773.068030843684 -0.000003885662 -773.068128928526 -0.000098084843 -773.068121687881 0.000007240645 -773.068130209904 -0.000008522022 -773.068130490155 -0.000000280252 -773.068130533146 -0.000000042991 -773.068130572784 -0.000000039638 -773.068130586455 -0.000000013672 -773.068130587366 -0.000000000911 -773.068130587436 -0.000000000069 -773.068130587430 0.000000000005 -773.068130587 23 7.709494348096e+02 -3.817289941424e+03 1.268982538921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27480715e+00 1.50107599e+00 -1.54486567e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.070063375 0.006532286 0.008384518 -0.053420927 -0.064941637 0.051757696 0.079962096 -0.018581169 -0.050453433 -0.084686288 0.000277237 0.094116331 -0.038881691 0.002266199 -0.046428784 -0.023490005 0.070054756 0.001755706 0.111352177 -0.003746903 -0.056852982 0.016527011 -0.004341343 -0.000303200 -0.008384129 0.009287382 0.003148737 0.004339648 0.004082028 0.003143901 -0.002791946 -0.014490736 0.000084525 -0.005432697 0.012697340 -0.000917083 -0.010726877 0.002096138 -0.001337796 -0.051986676 -0.004090096 0.006256277 -0.004129471 -0.007790193 -0.022271932 0.002256240 -0.000085260 0.000577983 0.001327872 -0.000233450 0.000181887 -0.000444349 0.001365039 -0.000020098 -0.001897281 -0.000158978 -0.000488072 0.002404035 0.001917566 0.004331998 -0.002985101 0.003081649 0.001887896 0.001024984 0.004802144 0.003445923 0.111352177 0.032411481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.101385454522 -773.101486055951 -0.000100601429 -773.101460280434 0.000025775518 -773.101488643051 -0.000028362617 -773.101490178889 -0.000001535839 -773.101490438923 -0.000000260034 -773.101490766564 -0.000000327641 -773.101490784319 -0.000000017755 -773.101490785148 -0.000000000829 -773.101490785256 -0.000000000108 -773.101490785282 -0.000000000026 -773.101490785269 0.000000000013 -773.101490785 12 7.697909252226e+02 -3.786592599956e+03 1.254580548067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.832921 -18.822472 -18.822318 -18.777402 -14.233288 -14.154353 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0.595987 0.605604 0.616552 0.624826 0.632981 0.652414 0.675875 0.706962 0.723980 0.729353 0.768868 0.780293 0.795972 0.812856 0.836779 0.874256 0.879498 0.890935 0.916419 0.924404 0.960001 0.971932 0.980160 1.005371 1.082784 1.093262 1.103772 1.132648 1.161994 1.176106 1.248063 1.267693 1.344782 1.409752 1.471762 1.543998 1.586013 1.624750 1.707637 22.228798 22.385206 22.495251 22.532021 22.591718 22.611961 22.623239 22.721995 31.282045 31.319077 31.484398 41.430343 41.438079 41.501040 41.524384 29.116023 29.116578 29.116713 29.116777 22.046795 22.048594 22.043695 15.958465 15.954893 15.954200 15.953939 15.954412 15.955687 15.955625 15.954245 2.495746 2.565841 2.563887 2.818477 2.153213 1.702607 1.818706 1.779807 1.642374 2.001253 2.024058 1.660331 1.678364 1.857656 2.154757 1.687473 2.135513 1.920458 1.407170 2.097940 1.661768 1.277782 1.718234 1.408249 1.701995 1.466475 1.559531 1.538527 1.482985 1.844794 1.610699 1.884622 1.980404 1.514000 2.049199 2.297245 2.518611 2.431673 2.536393 2.497796 2.524110 1.550797 1.803382 2.252996 2.517347 2.280669 2.762575 2.128133 1.602878 1.227213 1.401273 1.665613 1.501819 1.899066 2.102349 1.409027 1.448601 2.144091 1.936369 2.213161 1.609861 1.566764 1.684595 1.351182 1.720425 1.572078 1.427844 2.243594 1.627033 1.782187 1.426012 1.992378 1.928996 2.230252 1.998426 1.822633 1.693803 1.952700 2.531335 1.940847 1.874262 2.031228 2.267063 1.905596 2.138066 2.443983 2.367866 2.120933 2.833073 1.977155 2.227727 2.404103 2.228922 3.279888 2.184923 2.023578 2.198016 2.324570 2.357577 2.572297 2.549299 2.305166 2.459429 2.500749 2.481124 2.567596 2.442053 2.481928 2.558945 2.627055 2.774410 2.659330 2.754487 2.844013 2.797536 2.878317 2.844400 2.956390 2.959067 2.652771 2.658680 2.890492 2.795410 2.826051 3.007521 2.736350 2.955721 3.735321 3.656927 3.796335 4.933811 4.981431 5.084615 5.331583 57.408848 57.404019 57.408887 57.404139 57.390691 57.397678 57.396420 57.383220 80.070499 80.066812 80.077123 105.851381 105.847738 105.846223 105.839543 7.697909252226D+02 PT2000.600S Sat Mar 3 15:30:57 2018 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 O O O O N N N C C C C C C C C H H H H H H H -0.124452 -0.141580 -0.169502 -0.167043 -0.280496 0.014227 0.084811 0.308036 0.249679 -0.303467 -0.334941 -0.208213 -0.210446 0.233070 -0.810575 0.270758 0.274890 0.249389 0.251178 0.265595 0.251968 0.297114 0.00000 -14.15435 -14.09443 -10.04305 -10.00751 -10.00723 -9.96465 -9.96350 -9.96271 -9.96078 -9.92146 -1.13200 -1.09418 -0.99109 -0.97666 -0.90399 -0.83642 -0.76827 -0.73661 -0.71180 -0.67424 -0.63822 -0.61104 -0.58387 -0.54581 -0.50949 -0.49692 -0.48729 -0.47741 -0.46519 -0.45623 -0.45373 -0.43746 -0.42924 -0.41158 -0.39292 -0.38586 -0.38162 -0.37672 -0.37093 -0.35960 -0.34546 -0.29267 -0.29038 -0.28754 -0.28003 -0.26695 -0.25503 -0.24771 -0.21804 -0.15894 -0.14469 -0.09890 -0.08044 -0.05574 0.02086 0.03228 0.06265 0.07919 0.08668 0.09548 0.10281 0.11315 0.11518 0.13056 0.13541 0.14296 0.15241 0.16699 0.17691 0.18552 0.19890 0.21031 0.22064 0.22689 0.24051 0.25257 0.25502 0.26929 0.28503 0.30179 0.30663 0.31010 0.32240 0.32674 0.33407 0.34748 0.36499 0.36767 0.37001 0.38099 0.39622 0.41803 0.43006 0.44047 0.44839 0.46524 0.47114 0.49137 0.50152 0.52240 0.52595 0.53722 0.55057 0.56680 0.58182 0.59599 0.60560 0.61655 0.62483 0.63298 0.65241 0.67588 0.70696 0.72398 0.72935 0.76887 0.78029 0.79597 0.81286 0.83678 0.87426 0.87950 0.89094 0.91642 0.92440 0.96000 0.97193 0.98016 1.00537 1.08278 1.09326 1.10377 1.13265 1.16199 1.17611 1.24806 1.26769 1.34478 1.40975 1.47176 1.54400 1.58601 1.62475 1.70764 22.22880 22.38521 22.49525 22.53202 22.59172 22.61196 22.62324 22.72199 31.28204 31.31908 31.48440 41.43034 41.43808 41.50104 41.52438 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 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 -18.83292 -18.82247 -18.82232 -18.77740 -14.23329 -14.15435 -14.09443 -10.04305 -10.00751 -10.00723 -9.96465 -9.96350 -9.96271 -9.96078 -9.92146 -1.13200 -1.09418 -0.99109 -0.97666 -0.90399 -0.83642 -0.76827 -0.73661 -0.71180 -0.67424 -0.63822 -0.61104 -0.58387 -0.54581 -0.50949 -0.49692 -0.48729 -0.47741 -0.46519 -0.45623 -0.45373 -0.43746 -0.42924 -0.41158 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13257 0.85911 0.98402 0.84886 1.06020 0.98000 1.32432 0.21249 0.35041 0.41729 1.13278 0.85879 0.99386 0.93199 1.12843 1.12927 1.02262 0.33268 0.31525 0.33601 1.13277 0.85881 0.99139 0.93651 0.90663 1.35314 1.02351 0.20583 0.44093 0.34314 1.13274 0.85885 0.99575 0.92215 1.19903 0.96898 1.12683 0.32417 0.35070 0.30773 1.15945 0.83063 0.83829 0.79806 0.94235 1.13179 0.92956 0.08953 0.43362 0.11880 1.15966 0.83048 0.89290 0.65566 0.95399 0.99479 0.96105 0.10879 0.16804 0.26368 1.16075 0.82922 0.98932 0.87252 1.06711 0.74283 0.80099 0.14116 0.21302 0.05126 1.17432 0.81401 0.75739 0.35327 0.81968 0.93463 0.83172 -0.14828 -0.05582 0.19747 1.17439 0.81383 0.76705 0.38320 0.93555 0.79028 0.84435 -0.15907 -0.05383 0.21036 1.17441 0.81402 0.75811 0.54829 0.93334 0.92328 0.75120 0.06071 0.09605 0.23066 1.17439 0.81401 0.75741 0.57656 0.91110 0.96092 0.74089 0.08984 0.10198 0.21691 1.17444 0.81413 0.76074 0.53894 0.91435 0.94947 0.73325 -0.00997 0.11084 0.22561 1.17442 0.81413 0.75784 0.54921 0.95284 0.90677 0.74428 0.12433 -0.04551 0.22824 1.17466 0.81408 0.80416 0.24702 0.84322 0.70920 0.88920 0.04302 0.15228 0.09875 1.17417 0.81427 0.72745 0.72280 0.94753 0.94018 0.86121 0.22128 0.20350 0.15732 0.51031 0.22275 0.50576 0.20697 0.51287 0.23782 0.51270 0.23641 0.50503 0.22764 0.50479 0.25062 0.49979 0.22444 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 O O O O N N N C C C C C C C C H H H H H H H -0.169276 -0.181691 -0.192666 -0.186933 -0.272075 0.010961 0.131805 0.321591 0.293895 -0.290072 -0.343999 -0.211805 -0.206548 0.224421 -0.769710 0.266943 0.287263 0.249313 0.250895 0.267326 0.244589 0.275771 0.00000 -2.30816166e+00 1.79456832e+00 -1.43979365e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8668 4.5613 -3.6596 8.2836 -89.2552 -86.5254 -88.1651 -5.3272 -1.3321 -0.4182 -1.2733 1.4565 -0.1832 -5.3272 -1.3321 -0.4182 -95.4806 45.9992 -8.1596 -2.3014 1.0547 -1.7179 12.5160 -6.6153 2.7693 -3.7413 -1852.6034 -1054.7963 -671.2332 -87.1578 73.7726 -68.1702 33.8306 11.2856 20.8202 -449.8584 -415.1273 -280.3237 10.8797 34.6168 2.9820 0 -773.1014908 2.905E-9 1.007E-4 -0.9466952,1.0828785,-0.1361833,-3.9606509,-0.9903673,-0.3109068 C01 [X(C8H7N3O4)] -2.3081617 1.7945683 -1.4397936 @ -0.000326000 0.000000881 -0.000065410 0.000167786 0.000176725 -0.000051557 -0.000148973 0.000010103 0.000098062 -0.000173719 0.000032192 -0.000086428 -0.000212130 -0.000014896 -0.000005557 -0.000060393 -0.000162344 -0.000075917 0.000334404 -0.000030233 0.000089426 0.000112322 0.000170043 0.000036610 -0.000002265 -0.000061554 0.000002086 -0.000014749 -0.000012507 -0.000019025 0.000022318 -0.000149929 0.000012866 0.000008795 -0.000117087 0.000022530 0.000018777 0.000083804 -0.000007867 0.000323161 -0.000022994 -0.000046377 -0.000008119 0.000061049 0.000128072 -0.000030886 0.000009925 -0.000000364 -0.000016272 0.000037901 0.000009840 -0.000019709 -0.000001735 -0.000009419 0.000004333 0.000015969 -0.000008897 -0.000004034 -0.000005352 0.000009352 0.000011274 -0.000009828 -0.000016365 0.000014082 -0.000010134 -0.000015660 202.10329999999993 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266726 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12956.inp" -scrdir="/scratch/" chk=000266726-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 000266726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000371 0.000116 0.060330 0.016261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.452990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.1196483592 164 388 164 54 54 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 22 22 22 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 0 202.10329999999993 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975493 0.000000 3.945795 2.281785 0.000000 3.978559 4.293549 3.823336 0.000000 2.354582 4.198271 2.792224 2.289721 0.000000 4.765741 1.288826 1.292461 3.595058 3.002908 0.000000 2.726937 4.563839 3.426547 1.257572 1.471089 3.600516 0.000000 3.680875 3.641850 2.896039 2.713800 1.437400 2.538909 2.526600 0.000000 4.686821 2.374359 2.384236 3.260338 2.520028 1.484667 3.365986 1.422626 0.000000 4.433417 4.781539 4.286166 3.408866 2.445465 3.812577 3.376249 1.415703 2.432827 0.000000 6.012961 2.779888 3.586442 4.264099 3.803545 2.467991 4.604546 2.471432 1.411122 2.823096 0.000000 5.810143 5.002004 5.053555 4.389812 3.750553 4.294229 4.616685 2.460252 2.810936 1.411025 2.443595 0.000000 6.483641 4.176065 4.773613 4.749189 4.280902 3.770317 5.121190 2.848939 2.437223 2.447870 1.408513 1.414819 0.000000 1.246737 5.065024 3.133087 3.577335 1.456888 3.798329 2.461192 2.567133 3.559814 3.393772 4.843383 4.712844 5.310985 0.000000 2.449721 5.201516 3.282824 4.780156 2.500508 3.938633 3.819352 2.925491 3.660380 3.606475 4.739671 4.680769 5.164053 1.516478 0.000000 4.185308 5.737852 4.976217 3.621039 2.629238 4.695026 3.420248 2.162129 3.420779 1.095070 3.917559 2.183200 3.444344 3.344522 3.709675 0.000000 6.824948 2.442490 3.846963 4.973819 4.675813 2.633979 5.386207 3.448872 2.161057 3.916148 1.093577 3.446220 2.190142 5.673543 5.506673 5.010262 0.000000 6.524466 6.070619 6.126768 5.182218 4.616275 5.388725 5.424033 3.446634 3.905459 2.172416 3.436887 1.094547 2.181668 5.492052 5.429858 2.511994 4.357329 0.000000 7.568959 4.832202 5.711333 5.720267 5.374641 4.637362 6.178465 3.943114 3.428506 3.441260 2.170387 2.182727 1.094181 6.388757 6.157813 4.352754 2.525513 2.519308 0.000000 2.571748 6.129375 4.070024 5.664616 3.420355 4.892788 4.590327 4.007813 4.741866 4.611586 5.812034 5.688045 6.216620 2.135704 1.099584 4.570126 6.543180 6.360279 7.184068 0.000000 3.193781 5.509018 3.918392 5.019936 2.786112 4.271105 4.208045 2.785424 3.623452 3.045650 4.458529 3.979722 4.601139 2.184142 1.104210 3.102517 5.316018 4.599903 5.533425 1.799076 0.000000 3.134795 4.419438 2.522828 4.909325 2.781748 3.230958 4.083739 2.953669 3.237766 3.882536 4.289201 4.779242 4.952281 2.151534 1.104581 4.267579 4.886199 5.650282 5.906406 1.800727 1.788508 0.000000 C8H7N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:15,12,13,10,11,14,8,9,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s6s8;s8;s9;s10;s11s12;s1s5;s14;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7974903 0.5385687 0.4555884 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= 5460 NPrTT= 28777 LenC2= 5097 LenP2D= 17722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.37D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -772.600865957406 -772.600905048695 -0.000039091289 -770.691974921414 1.908930127282 -771.633749552097 -0.941774630683 -772.973990022626 -1.340240470530 -771.098181710733 1.875808311893 -772.913151404803 -1.814969694070 -772.967268540955 -0.054117136152 -773.089367896206 -0.122099355251 -773.089110087425 0.000257808781 -773.100827125766 -0.011717038342 -773.101375234997 -0.000548109230 -773.101454855761 -0.000079620765 -773.101465087202 -0.000010231440 -773.101468917595 -0.000003830393 -773.101467202352 0.000001715243 -773.101461927148 0.000005275204 -773.101467663329 -0.000005736181 -773.101467848642 -0.000000185313 -773.101467871196 -0.000000022554 -773.101467921737 -0.000000050541 -773.101467938092 -0.000000016355 -773.101467938887 -0.000000000796 -773.101467938935 -0.000000000048 -773.101467938938 -0.000000000003 -773.101467939 25 7.697911466172e+02 -3.786592857973e+03 1.254580595058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.61D-15 1.45D-09 XBig12= 5.42D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.61D-15 1.45D-09 XBig12= 6.64D+02 7.08D+00. 66 vectors produced by pass 2 Test12= 8.61D-15 1.45D-09 XBig12= 1.48D+00 1.19D-01. 66 vectors produced by pass 3 Test12= 8.61D-15 1.45D-09 XBig12= 1.13D-03 2.84D-03. 60 vectors produced by pass 4 Test12= 8.61D-15 1.45D-09 XBig12= 3.07D-07 5.99D-05. 15 vectors produced by pass 5 Test12= 8.61D-15 1.45D-09 XBig12= 2.95D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 8.61D-15 1.45D-09 XBig12= 6.34D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.41D-15 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.499 -4.241 125.007 -0.079 2.510 94.210 392.264 8.584 267.613 21.302 13.568 205.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.400S Sat Mar 3 15:36:14 2018 -18.83292 -18.82247 -18.82232 -18.77740 -14.23328 -14.15435 -14.09443 -10.04306 -10.00750 -10.00722 -9.96465 -9.96350 -9.96271 -9.96078 -9.92146 -1.13200 -1.09418 -0.99109 -0.97666 -0.90399 -0.83643 -0.76827 -0.73661 -0.71180 -0.67424 -0.63822 -0.61104 -0.58387 -0.54581 -0.50949 -0.49691 -0.48729 -0.47741 -0.46519 -0.45623 -0.45373 -0.43746 -0.42924 -0.41158 -0.39292 -0.38586 -0.38162 -0.37672 -0.37093 -0.35960 -0.34546 -0.29267 -0.29038 -0.28754 -0.28003 -0.26695 -0.25503 -0.24771 -0.21804 -0.15894 -0.14469 -0.09890 -0.08044 -0.05574 0.02087 0.03229 0.06265 0.07919 0.08668 0.09548 0.10281 0.11315 0.11518 0.13058 0.13541 0.14298 0.15242 0.16700 0.17692 0.18551 0.19891 0.21033 0.22064 0.22689 0.24050 0.25255 0.25500 0.26930 0.28504 0.30179 0.30660 0.31013 0.32242 0.32673 0.33406 0.34749 0.36500 0.36763 0.37001 0.38104 0.39623 0.41803 0.43010 0.44048 0.44843 0.46523 0.47116 0.49137 0.50154 0.52245 0.52595 0.53724 0.55059 0.56682 0.58181 0.59600 0.60566 0.61655 0.62482 0.63299 0.65242 0.67591 0.70698 0.72398 0.72937 0.76888 0.78031 0.79598 0.81287 0.83678 0.87428 0.87950 0.89093 0.91642 0.92440 0.96002 0.97189 0.98017 1.00534 1.08280 1.09327 1.10383 1.13265 1.16202 1.17611 1.24807 1.26771 1.34475 1.40977 1.47175 1.54403 1.58600 1.62478 1.70769 22.22880 22.38520 22.49525 22.53202 22.59171 22.61197 22.62324 22.72200 31.28205 31.31908 31.48440 41.43034 41.43808 41.50104 41.52439 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 O O O O N N N C C C C C C C C H H H H H H H -0.169208 -0.181693 -0.192723 -0.186954 -0.272018 0.010947 0.131799 0.321657 0.293986 -0.290138 -0.343990 -0.211831 -0.206458 0.224231 -0.769581 0.266967 0.287235 0.249326 0.250860 0.267294 0.244566 0.275728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N C C C C C C C C -0.169208 -0.181693 -0.192723 -0.186954 -0.272018 0.010947 0.131799 0.321657 0.293986 -0.023171 -0.056755 0.037494 0.044402 0.224231 0.018008 0.00000 2.01142698e+00 -2.12903283e+00 -1.42901775e+00 1.62498747e+02 -4.24104289e+00 1.25007374e+02 -7.89387360e-02 2.51017731e+00 9.42095433e+01 -10.1147 -7.2046 0.0008 0.0011 0.0011 0.4570 18.0978 50.3817 67.8288 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 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5.2990 8.9880 2.3887 1.0713 1.0591 2.7569 6.6798 6.8152 9.7677 1.0365 1.0976 1.1001 1.0873 1.0912 1.0953 1.0996 0.0023 0.0106 0.0165 0.0265 0.0179 0.0124 0.0519 0.1107 0.3041 0.3142 0.2410 0.6793 0.3376 0.7340 0.4299 0.8371 0.6593 0.7065 1.0896 0.8268 0.9892 1.6258 1.4776 1.7794 1.5523 0.7302 1.3783 1.4379 0.7000 0.9403 1.2716 0.9213 1.4471 1.6824 1.0741 1.9821 1.4383 2.0457 0.9438 7.9170 2.2978 2.0731 3.4249 2.0599 5.9794 10.6249 2.8932 1.3220 1.3296 3.4954 9.8079 10.2697 15.8164 5.4920 6.1717 6.3740 6.3470 6.4172 6.4949 6.5733 0.4572 1.1117 3.1106 1.1111 1.0232 0.6493 1.1364 0.3836 1.2867 0.9986 2.4860 1.1884 8.8449 3.4715 1.4778 3.7390 25.2509 1.8916 11.6894 2.8631 46.7366 6.4064 27.9772 29.7691 110.4275 4.7010 60.5801 137.2886 0.8399 32.0801 75.7658 0.7924 3.2877 1.8516 10.7828 21.8266 5.9612 204.3797 23.7746 195.8913 83.5110 58.9193 134.3095 61.8880 6.1655 109.7403 7.1789 24.8870 23.4092 70.3090 16.8707 17.8087 198.3096 2.0391 4.1017 8.0362 0.9353 5.2703 3.6015 7.4150 8 8 8 8 7 7 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