Gaussian 09 GINC-KIMIK2131 CBGUSER 000050973 EM64L-G09RevD.01 16-May-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 192.0852999999999 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26882.inp" -scrdir="/scratch/" chk=000050973.chk nprocshared=8 mem=31GB #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 000050973 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 9 11 10 12 7 11 12 7 8 10 9 15 16 17 18 19 20 13 14 21 22 23 24 25 26 1.4216 1.3676 1.4431 1.363 1.2368 1.2237 1.2235 1.3167 1.4654 1.4773 1.5204 1.0993 1.0997 1.0966 1.0971 1.0979 1.0987 1.4987 1.4986 1.0929 1.0928 1.0938 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 10 7 7 8 3 6 6 6 9 9 15 1 1 1 8 8 17 2 2 2 6 6 19 1 1 4 2 2 5 11 11 11 21 21 22 12 12 12 24 24 25 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 8 10 10 6 9 15 16 15 16 16 8 17 18 17 18 18 6 19 20 19 20 20 4 13 13 5 14 14 21 22 23 22 23 23 24 25 26 25 26 26 115.8057 116.0184 112.2921 114.922 110.3333 111.39 110.6724 110.8308 112.5066 106.6329 110.8687 105.0351 108.7414 108.7032 109.3502 110.8786 110.2 108.9374 113.4162 108.6719 108.7946 109.3704 109.6539 106.7108 126.0467 109.896 124.0573 126.4139 109.5036 124.0824 109.808 109.8097 109.3723 110.6496 108.5847 108.5839 109.8315 109.8377 109.359 110.6484 108.5796 108.5508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 1 1 1 4 4 4 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 11 11 10 10 10 12 12 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 17 18 4 13 6 19 20 5 14 3 3 9 15 16 9 15 16 2 19 20 2 19 20 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 24 25 26 24 25 26 -179.9968 -59.1871 59.6311 0.0008 179.982 177.1706 -60.9675 54.8571 0.0072 179.9002 150.0014 -82.7983 -78.6161 163.2915 46.0278 151.7702 33.6777 -83.586 -66.1861 172.3425 55.6493 62.0032 -59.4683 -176.1614 179.2585 59.7974 -60.8963 -60.1176 -179.5788 59.7275 53.6881 -65.7731 173.5332 60.8886 -60.9918 179.9483 -119.1298 118.9899 -0.07 -61.1478 60.7644 179.7926 118.7483 -119.3395 -0.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5130 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.21D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00241 0.00377 0.00399 0.00606 0.00814 0.01034 0.01383 0.02179 0.02421 0.03147 0.04269 0.04552 0.04761 0.05159 0.05584 0.05810 0.06973 0.07295 0.07357 0.07418 0.07521 0.08162 0.09642 0.10832 0.11492 0.13255 0.13653 0.14850 0.15968 0.16009 0.16043 0.16184 0.16478 0.16584 0.17257 0.21438 0.21642 0.23003 0.23097 0.24373 0.24869 0.25013 0.25178 0.26545 0.27454 0.30587 0.32149 0.32308 0.32684 0.33587 0.33792 0.33865 0.34043 0.34138 0.34273 0.34393 0.34432 0.34475 0.34489 0.34618 0.34989 0.35770 0.36706 0.38573 0.43044 0.49779 0.51280 0.53620 0.84392 0.91569 0.93461 RFO step: Lambda=-4.56463657D-09. 1 2 3 0.00171459 0.00000423 0.00000000 0.00000411 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.80826 2.65684 2.82988 2.66364 2.40945 2.36132 2.36481 2.67660 2.78670 2.74333 2.90290 2.08559 2.08400 2.08789 2.08643 2.08135 2.07928 2.85707 2.85250 2.08303 2.08783 2.07756 2.08367 2.08734 2.07725 2.01656 2.02719 1.99334 2.12916 2.15861 2.00731 1.95728 1.92692 1.85525 1.90718 1.91994 1.89594 1.82554 1.90997 1.89856 1.95579 1.96163 1.90961 1.95614 1.89592 1.81861 1.93106 1.88562 1.97469 2.13812 1.92667 2.21830 2.14287 1.92371 2.21653 1.93017 1.91574 1.91268 1.87565 1.92521 1.90391 1.92705 1.91495 1.91613 1.87105 1.92632 1.90777 3.12648 -1.05839 1.02706 0.00337 3.13076 -1.63012 0.50895 2.61852 0.04954 -3.08043 -3.10074 -0.02587 -2.05507 2.09684 0.04370 1.15453 -0.97675 -3.02989 -1.70433 2.45986 0.28943 1.36412 -0.75487 -2.92530 3.06053 0.99308 -1.16587 -1.08018 3.13556 0.97661 0.99978 -1.06767 3.05656 0.81660 -1.24995 2.94269 -2.34001 1.87662 -0.21392 -0.86061 1.19791 -2.98832 2.29322 -1.93145 0.16550 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00007 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00016 0.00014 0.00000 -0.00015 -0.00012 0.00028 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00019 -0.00021 -0.00019 -0.00014 -0.00031 0.00000 -0.00005 0.00006 0.00005 0.00005 0.00010 0.00010 0.00010 -0.00014 -0.00014 -0.00010 -0.00020 -0.00020 -0.00016 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 -0.00440 -0.00459 -0.00415 -0.00457 -0.00476 -0.00432 -0.00011 0.00001 0.00007 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00003 -0.00004 -0.00003 0.00005 -0.00004 -0.00006 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00013 0.00007 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 0.00036 0.00035 0.00035 -0.00013 -0.00028 -0.00006 0.00008 0.00019 0.00024 0.00021 0.00005 0.00010 0.00008 0.00026 0.00028 0.00022 0.00040 0.00043 0.00036 0.00024 0.00019 0.00028 0.00020 0.00015 0.00024 0.00024 0.00019 0.00028 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00095 -0.00090 -0.00078 -0.00111 -0.00106 -0.00094 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00017 0.00001 -0.00010 -0.00025 0.00036 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 0.00016 0.00014 0.00015 -0.00027 -0.00058 -0.00006 0.00002 0.00024 0.00029 0.00026 0.00016 0.00020 0.00018 0.00011 0.00013 0.00011 0.00021 0.00023 0.00021 0.00025 0.00021 0.00028 0.00021 0.00018 0.00024 0.00024 0.00021 0.00027 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 -0.00535 -0.00548 -0.00493 -0.00569 -0.00582 -0.00526 2.80819 2.65685 2.82988 2.66365 2.40946 2.36132 2.36481 2.67659 2.78671 2.74333 2.90290 2.08559 2.08400 2.08789 2.08644 2.08135 2.07928 2.85706 2.85249 2.08303 2.08783 2.07756 2.08373 2.08728 2.07723 2.01658 2.02721 1.99334 2.12916 2.15862 2.00731 1.95725 1.92691 1.85525 1.90716 1.91996 1.89596 1.82557 1.91000 1.89857 1.95577 1.96162 1.90958 1.95615 1.89591 1.81860 1.93104 1.88562 1.97471 2.13811 1.92667 2.21830 2.14288 1.92369 2.21656 1.93016 1.91574 1.91268 1.87565 1.92521 1.90391 1.92686 1.91513 1.91614 1.87095 1.92607 1.90813 3.12642 -1.05844 1.02700 0.00336 3.13075 -1.62995 0.50909 2.61868 0.04927 -3.08101 -3.10080 -0.02585 -2.05483 2.09712 0.04396 1.15469 -0.97655 -3.02971 -1.70422 2.46000 0.28955 1.36433 -0.75465 -2.92510 3.06077 0.99330 -1.16559 -1.07996 3.13574 0.97685 1.00002 -1.06746 3.05683 0.81664 -1.24991 2.94273 -2.33996 1.87667 -0.21388 -0.86596 1.19243 -2.99325 2.28753 -1.93726 0.16024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.008407 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.700937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 9 11 10 12 7 11 12 7 8 10 9 15 16 17 18 19 20 13 14 21 22 23 24 25 26 1.4861 1.4059 1.4975 1.4095 1.275 1.2496 1.2514 1.4164 1.4747 1.4517 1.5361 1.1036 1.1028 1.1049 1.1041 1.1014 1.1003 1.5119 1.5095 1.1023 1.1048 1.0994 1.1026 1.1046 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 10 7 7 8 3 6 6 6 9 9 15 1 1 1 8 8 17 2 2 2 6 6 19 1 1 4 2 2 5 11 11 11 21 21 22 12 12 12 24 24 25 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 8 10 10 6 9 15 16 15 16 16 8 17 18 17 18 18 6 19 20 19 20 20 4 13 13 5 14 14 21 22 23 22 23 23 24 25 26 25 26 26 115.5406 116.1496 114.21 121.9921 123.6793 115.0103 112.1436 110.4041 106.2979 109.2736 110.0045 108.6293 104.5959 109.4334 108.7792 112.0584 112.3933 109.4126 112.0785 108.6283 104.1986 110.6416 108.0378 113.1414 122.5051 110.3902 127.099 122.7775 110.2207 126.998 110.5904 109.7637 109.5887 107.467 110.3066 109.0861 110.4116 109.7188 109.7862 107.2035 110.3698 109.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 12 12 12 10 10 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 1 1 1 4 4 4 2 2 2 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 9 9 9 11 11 10 10 10 12 12 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 8 17 18 4 13 6 19 20 5 14 3 3 9 15 16 9 15 16 2 19 20 2 19 20 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 24 25 26 24 25 179.134 -60.6411 58.8461 0.193 179.3792 -93.3988 29.1609 150.0304 2.8384 -176.4957 -177.6591 -1.4823 -117.7469 120.1399 2.5036 66.1498 -55.9635 -173.5997 -97.6508 140.9398 16.5833 78.1584 -43.251 -167.6076 175.3552 56.8994 -66.7996 -61.8896 179.6546 55.9556 57.283 -61.1728 175.1282 46.7875 -71.617 168.6035 -134.0729 107.5226 -12.2569 -49.3094 68.6352 -171.2184 131.3916 -110.6637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.04591 0.28408 0.17261 -0.12776 0.19182 0.10756 0.29738 -0.05875 0.45411 0.04776 -0.04221 -1.10370 -0.14902 0.20922 -0.01220 0.10025 0.49485 0.32472 -0.28462 -0.19553 -0.02642 0.03495 0.04356 -0.00434 -0.00445 -0.00402 0.01412 0.00052 0.00389 -0.00084 0.00273 0.01086 0.00117 0.00141 0.00046 0.00181 0.00254 0.00049 0.00309 -0.00010 -0.00021 -0.00001 0.00004 0.00045 0.00000 0.00003 0.00007 0.00035 -0.00001 0.00003 0.00006 -0.00003 0.00360 0.00001 -0.00194 -0.00907 0.00026 -0.01311 0.00091 -0.00445 0.00070 0.00016 0.00269 0.00702 0.00571 -0.02614 0.00074 0.01367 -0.00389 0.00564 -0.01375 0.00153 0.02934 -0.00056 -0.00855 0.00088 0.00320 0.00839 -0.00836 0.04109 0.17936 0.05879 0.00940 -0.03375 0.01240 0.05245 -0.00443 0.00870 -0.00063 0.00164 -0.01900 0.01508 0.00163 0.00735 -0.00654 0.00086 -0.00103 0.29085 -0.46121 0.16455 -0.16291 -0.07245 -0.27422 -0.12908 -0.11756 -0.34065 -0.40773 -0.13744 0.65030 0.21898 1.87372 0.08134 0.43908 -0.47726 0.02696 -0.28455 -0.03129 0.24521 -0.01476 -0.01962 0.28210 0.01839 0.62775 -0.54853 -0.37558 0.06408 0.17752 0.17353 -0.14131 -0.28167 0.22032 -0.09030 -0.38352 -0.44411 0.01335 -0.13052 -0.00911 -0.10059 -0.04966 0.03453 -0.09644 -0.14909 -0.03742 -0.17565 0.10693 -0.49397 -0.28457 -0.34224 -0.21607 0.20006 -0.36547 -0.11460 0.21387 0.18789 -0.06693 0.01823 -0.37669 0.17928 0.07139 0.38550 0.46254 -0.64039 -0.08726 -0.05426 -0.15291 -1.27603 -0.62893 0.17606 -0.31569 -0.07118 -0.27953 0.02741 -0.52799 -0.01670 -0.02255 2.14195 0.21478 -0.05138 0.02732 -0.00369 -0.36627 -0.28626 0.24734 0.18544 0.08674 -0.02094 -0.26608 0.01221 0.01514 -0.05861 -0.07270 -0.00371 -0.00751 -0.00550 -0.03897 -0.13189 -0.00927 -0.00360 -0.00555 -0.00429 -0.00863 0.00034 -0.03628 0.00054 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 O 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 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 24 H 1S 2S 25 H 1S 2S 26 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 O 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85937 0.94822 0.86583 1.02064 1.17995 1.26268 0.14847 0.35518 0.44993 1.13231 0.85934 0.94855 0.86669 1.07971 1.18227 1.19677 0.22607 0.35284 0.37940 1.13270 0.85888 0.99397 0.91152 0.92765 1.00547 1.37647 0.31894 0.20905 0.44662 1.13250 0.85919 0.97678 0.84374 1.26370 1.11773 1.01273 0.40413 0.25005 0.35946 1.13250 0.85918 0.97720 0.84209 1.19108 1.10921 1.09398 0.37639 0.38628 0.25094 1.15937 0.83066 0.85746 0.67973 0.95805 1.00868 1.08156 0.17811 0.12217 0.17277 1.16024 0.82967 0.95231 0.85169 0.79028 0.87700 1.09738 0.19533 -0.00368 0.19051 1.17423 0.81415 0.73398 0.62544 0.84319 0.85063 0.97942 0.04152 0.11225 0.23003 1.17430 0.81417 0.74722 0.59619 0.82732 0.82141 0.98286 0.02227 0.07687 0.20496 1.17436 0.81420 0.75262 0.60280 0.82308 0.91909 0.84677 0.12674 0.19330 0.09444 1.17458 0.81405 0.81285 0.18711 0.81521 0.90812 0.74399 0.06793 0.05718 0.14477 1.17459 0.81407 0.81399 0.18617 0.78830 0.79091 0.88928 0.07442 0.10743 0.06790 1.17413 0.81429 0.72851 0.70317 0.93024 0.89538 0.93950 0.19651 0.17054 0.20790 1.17413 0.81430 0.72890 0.70270 0.94302 0.91635 0.90623 0.20395 0.18579 0.17694 0.51441 0.25676 0.50998 0.22212 0.51502 0.24098 0.51464 0.24791 0.51327 0.22029 0.51071 0.20352 0.50785 0.24698 0.50762 0.24467 0.50787 0.24416 0.50748 0.24542 0.50685 0.23953 0.50747 0.24347 0.2006 4.8407 0.7976 4.9101 -89.9476 -87.5844 -83.0656 -5.7872 5.0024 2.8163 -3.0818 -0.7185 3.8003 -5.7872 5.0024 2.8163 3.6625 22.2397 -2.6529 0.5236 54.5238 65.3007 -9.4936 -1.3443 -3.5979 14.6666 -5133.2306 -968.8134 -258.2886 -231.2825 127.8372 46.4792 -2.1648 1.8871 -9.9204 -894.2011 -883.1235 -195.7379 29.3791 0.1885 -8.2872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278974 0.000000 5.787645 3.505904 0.000000 2.329417 6.569501 7.109605 0.000000 4.258048 2.337242 5.324937 5.252064 0.000000 3.732695 2.446274 2.271322 5.179704 3.403469 0.000000 4.609095 3.384944 1.275024 6.116437 4.765305 1.416398 0.000000 2.391378 3.279464 3.578279 4.226276 3.299725 1.474657 2.427731 0.000000 1.486067 4.155217 4.568807 2.733257 3.513894 2.498414 3.513609 1.536147 0.000000 4.557216 1.497507 2.725800 5.624161 2.763111 1.451710 2.508466 2.579997 3.204072 0.000000 1.405940 6.379180 6.939725 1.249557 5.070552 4.921107 5.816447 3.706406 2.446771 5.580721 0.000000 5.073436 1.409539 4.805224 6.298529 1.251406 3.272818 4.452226 3.559202 4.200394 2.467762 6.062098 0.000000 2.396598 7.543413 8.136558 2.475141 6.117337 6.128231 6.939971 4.768932 3.772120 6.890202 1.511895 7.109019 0.000000 6.349218 2.395019 5.781883 7.671071 2.473468 4.560046 5.559949 4.846405 5.622783 3.785335 7.353972 1.509476 8.260985 0.000000 2.630011 3.054931 4.226196 4.611034 2.724532 2.127786 3.167906 1.103648 2.167256 2.868780 3.955249 2.979807 4.837169 4.106369 0.000000 2.601067 4.119132 3.647752 4.622804 4.342540 2.074502 2.377011 1.102807 2.176005 3.438763 3.944629 4.508672 4.801244 5.677655 1.792154 0.000000 2.126424 4.740742 4.448158 2.712525 4.402761 2.769698 3.479797 2.203468 1.104863 3.525232 2.729396 5.012274 4.112123 6.480307 3.102960 2.553489 0.000000 2.117501 3.890018 4.979995 2.682267 2.835308 2.849973 4.095557 2.207042 1.104094 3.033115 2.705732 3.718612 4.099729 5.169502 2.514751 3.109940 1.802954 0.000000 4.241700 2.123516 3.661894 4.920150 2.383040 2.108995 3.337415 2.790937 2.869848 1.101405 5.051329 2.547031 6.432295 3.996884 3.066323 3.798269 3.199831 2.364111 0.000000 5.475848 2.064345 2.257709 6.404437 3.743641 2.075415 2.567986 3.452741 4.059072 1.100308 6.460807 3.283677 7.815960 4.410477 3.873952 4.146169 4.144578 3.939930 1.837475 0.000000 2.578473 7.365055 8.276115 3.244785 5.831408 6.187724 7.058721 4.758630 4.014288 6.923036 2.161732 6.794836 1.102295 7.801777 4.580462 4.814182 4.598872 4.289154 6.526241 7.922048 0.000000 2.756037 8.012387 8.178800 3.108665 6.833360 6.345070 6.952849 4.982967 4.131658 7.288872 2.153169 7.723184 1.104832 8.888519 5.170891 4.770582 4.307922 4.695200 6.951264 8.156142 1.779550 0.000000 3.332289 8.349073 9.045001 2.643418 6.764932 7.021791 7.883829 5.720428 4.577914 7.672403 2.146869 7.842779 1.099400 8.993260 5.792266 5.830092 4.832166 4.737103 7.100523 8.585207 1.806895 1.795463 0.000000 6.621568 2.589454 5.567793 8.196695 3.231067 4.592801 5.374593 4.913475 5.940092 4.044854 7.757294 2.157605 8.597005 1.102628 4.152450 5.577659 6.786012 5.677339 4.510766 4.595731 8.096085 9.118135 9.416780 0.000000 7.204096 2.728076 6.075902 8.347428 3.123784 5.123239 6.064206 5.631344 6.342252 4.106890 8.156640 2.150285 9.152174 1.104573 5.016039 6.501281 7.108505 5.803115 4.289983 4.512211 8.751640 9.806638 9.842109 1.776602 0.000000 6.455942 3.336830 6.729216 7.719383 2.640244 5.282330 6.375701 5.304718 5.937647 4.601932 7.357436 2.147134 8.127531 1.099231 4.431208 6.140188 6.888173 5.418140 4.642193 5.341460 7.566263 8.829166 8.796091 1.807725 1.797580 0.000000 0.8415522 0.3390241 0.2640361 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= 159 159 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5256 LenP2D= 17409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.23D-03 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.177352046068 -758.154373344476 0.022978701592 -755.547544023196 2.606829321280 -758.275126922258 -2.727582899062 -758.455449879102 -0.180322956844 -758.233452747846 0.221997131257 -758.483337958081 -0.249885210235 -758.529458682507 -0.046120724426 -758.531055539356 -0.001596856849 -758.531375861436 -0.000320322080 -758.531379200029 -0.000003338593 -758.531386674204 -0.000007474175 -758.531392159073 -0.000005484869 -758.531403602693 -0.000011443620 -758.531406120381 -0.000002517687 -758.531446426822 -0.000040306441 -758.531446211969 0.000000214853 -758.531446529498 -0.000000317529 -758.531446559985 -0.000000030488 -758.531446582000 -0.000000022015 -758.531446586680 -0.000000004680 -758.531446586818 -0.000000000138 -758.531446586837 -0.000000000019 -758.531446586836 0.000000000001 -758.531446587 24 7.564866475935e+02 -3.566674493395e+03 1.157036086416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. 7.89092130e-02 1.90447675e+00 3.13812382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007863787 0.024015245 0.006655415 -0.026014553 -0.001632781 0.021777632 0.032287621 -0.056078336 -0.003114463 -0.005517882 -0.039624996 -0.012305138 0.009768813 -0.014417284 -0.039296830 0.019984186 0.103531248 -0.065652983 -0.035858897 -0.036041948 0.079837256 -0.013538281 0.022379013 0.006227345 0.015573476 -0.027016545 -0.003162449 -0.003118122 -0.032138337 -0.042685153 -0.018573532 0.032891270 0.009088030 0.016181956 0.023428648 0.029423395 -0.007116115 0.000729474 -0.000159555 0.006710407 0.003306777 0.000335513 0.006027797 -0.000483517 -0.003959998 -0.000096544 -0.002352247 0.006850227 -0.000202043 -0.007782284 0.001371686 -0.000252651 -0.005480297 -0.004637792 -0.003217160 0.000899434 -0.002410888 0.000635857 -0.004619680 0.000387255 0.002992940 0.007714222 -0.000334891 0.002768299 0.006111999 0.004816812 -0.003786029 -0.001473736 -0.000617215 -0.004624191 0.003674833 0.005680594 -0.002521199 -0.000563450 0.007718895 0.003642058 0.001023276 -0.001832698 0.103531248 0.023327621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.599410840128 -758.599519547445 -0.000108707316 -758.599515410946 0.000004136499 -758.599512787211 0.000002623735 -758.599515805051 -0.000003017841 -758.599515835487 -0.000000030436 -758.599515850671 -0.000000015184 -758.599515850968 -0.000000000297 -758.599515851020 -0.000000000052 -758.599515851026 -0.000000000006 -758.599515851057 -0.000000000031 -758.599515851 11 7.553736302831e+02 -3.587614448424e+03 1.168594240565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. (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 -18.827191 -18.814924 -18.800974 -18.785787 -18.768906 -14.131003 -14.083358 -10.053858 -10.038587 -10.009078 -9.969114 -9.959540 -9.924986 -9.914874 -1.063975 -1.029769 -1.015879 -0.955594 -0.939328 -0.894160 -0.733924 -0.723164 -0.688246 -0.684167 -0.618635 -0.571995 -0.525201 -0.515617 -0.484888 -0.480068 -0.457182 -0.451230 -0.440345 -0.434496 -0.427630 -0.421569 -0.410500 -0.404612 -0.388331 -0.376497 -0.374073 -0.366019 -0.362363 -0.355567 -0.341213 -0.331663 -0.327312 -0.316808 -0.290896 -0.266871 -0.254377 -0.249543 -0.235357 -0.207064 -0.116775 -0.069815 -0.053134 0.026065 0.036250 0.063312 0.083078 0.091042 0.096609 0.097829 0.103853 0.116027 0.121506 0.129135 0.141485 0.142470 0.154848 0.159691 0.162608 0.166425 0.170841 0.174997 0.183439 0.195414 0.203477 0.219157 0.222494 0.229979 0.241688 0.242051 0.252557 0.260184 0.267246 0.277131 0.286261 0.301550 0.314572 0.342722 0.353007 0.361516 0.369396 0.378723 0.392749 0.398824 0.420730 0.444058 0.444824 0.479949 0.490883 0.511723 0.528139 0.545059 0.577978 0.595006 0.621202 0.631445 0.645924 0.655001 0.682153 0.692656 0.701537 0.726846 0.733699 0.786596 0.812463 0.819493 0.827364 0.836696 0.861183 0.867958 0.888007 0.892889 0.933379 0.949055 0.955582 1.030578 1.040745 1.051963 1.061896 1.069337 1.079122 1.090493 1.094983 1.115901 1.123552 1.163412 1.185802 1.262311 1.282698 1.306774 1.402452 1.603407 1.611732 1.627025 1.686884 1.723120 22.342086 22.357005 22.437804 22.497379 22.584680 22.595070 22.606788 31.277616 31.418325 41.457736 41.479814 41.487918 41.505921 41.511207 29.115668 29.115991 29.116883 29.116959 29.117219 22.049500 22.045530 15.958122 15.958326 15.959006 15.958696 15.956863 15.954809 15.954911 2.479849 2.483497 2.485614 2.773001 2.807425 2.232125 1.619684 1.744903 1.608511 1.742265 1.861280 1.815449 1.696701 1.701175 1.566766 1.683058 1.801314 1.335926 1.682959 1.782468 1.344336 1.854345 1.316294 1.803124 1.613391 1.407267 1.613300 1.353113 1.345512 1.540990 2.011039 2.129368 1.612630 2.216536 2.372262 2.271722 2.340731 2.283271 2.441054 2.534079 2.526589 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7.553736302831D+02 PT4838.400S 2017-05-16T08:38:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.222549 -0.223952 -0.181268 -0.219989 -0.218831 -0.048546 0.059264 -0.404833 -0.267579 -0.347426 0.274210 0.292955 -0.760173 -0.752318 0.228831 0.267897 0.243997 0.237448 0.266437 0.285774 0.245178 0.247715 0.247966 0.247107 0.253619 0.249066 0.00000 -14.13100 -14.08336 -10.05386 -10.03859 -10.00908 -9.96911 -9.95954 -9.92499 -9.91487 -1.06398 -1.02977 -1.01588 -0.95559 -0.93933 -0.89416 -0.73392 -0.72316 -0.68825 -0.68417 -0.61863 -0.57200 -0.52520 -0.51562 -0.48489 -0.48007 -0.45718 -0.45123 -0.44035 -0.43450 -0.42763 -0.42157 -0.41050 -0.40461 -0.38833 -0.37650 -0.37407 -0.36602 -0.36236 -0.35557 -0.34121 -0.33166 -0.32731 -0.31681 -0.29090 -0.26687 -0.25438 -0.24954 -0.23536 -0.20706 -0.11677 -0.06982 -0.05313 0.02606 0.03625 0.06331 0.08308 0.09104 0.09661 0.09783 0.10385 0.11603 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85928 0.95324 0.89244 1.05269 1.17525 1.18404 0.24222 0.38144 0.38765 1.13247 0.85921 0.95723 0.89548 1.16745 1.00151 1.23085 0.37617 0.15933 0.45365 1.13272 0.85891 0.99044 0.92790 1.02948 1.07437 1.19638 0.28143 0.32596 0.42608 1.13255 0.85915 0.97803 0.85737 1.22456 1.09285 1.05623 0.42809 0.36857 0.24347 1.13253 0.85915 0.97523 0.86340 1.08587 1.26599 1.02470 0.27709 0.42639 0.34291 1.15942 0.83085 0.84781 0.67273 1.02046 0.97564 1.01734 0.19723 0.14538 0.20182 1.16059 0.82951 0.97185 0.84544 0.96048 0.80269 0.89798 0.15010 0.08758 0.21878 1.17428 0.81419 0.73568 0.64277 0.83223 0.89300 0.92656 0.08792 0.13441 0.12195 1.17441 0.81421 0.74941 0.61386 0.79378 0.87142 0.92127 0.06921 0.13941 0.10680 1.17438 0.81428 0.75225 0.62431 0.79629 0.90759 0.88077 0.09588 0.14655 0.12127 1.17470 0.81405 0.81533 0.21746 0.80648 0.79116 0.82222 0.08029 0.11073 0.06886 1.17472 0.81401 0.81774 0.22269 0.87042 0.80237 0.74327 0.05953 0.04771 0.13595 1.17417 0.81433 0.72728 0.71536 0.90195 0.90488 0.94004 0.17828 0.18288 0.20864 1.17416 0.81434 0.72748 0.71703 0.88742 0.92533 0.93642 0.16184 0.19213 0.20627 0.51032 0.24181 0.50701 0.23489 0.51067 0.25147 0.51064 0.23343 0.50718 0.23611 0.50396 0.22651 0.50357 0.24630 0.50214 0.24802 0.50484 0.24682 0.50234 0.24164 0.50122 0.24239 0.50442 0.24651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.260670 -0.233357 -0.243659 -0.240890 -0.253278 -0.068681 0.075009 -0.363010 -0.253775 -0.313559 0.298714 0.311569 -0.747812 -0.742407 0.247876 0.258106 0.237863 0.255928 0.256708 0.269530 0.250127 0.249841 0.248341 0.256025 0.256388 0.249074 0.00000 2.95492522e-01 1.24488593e+00 2.67005394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7511 3.1642 0.6787 3.3222 -70.6698 -88.8551 -90.6485 4.9883 -9.9423 10.8896 12.7213 -5.4639 -7.2574 4.9883 -9.9423 10.8896 9.5228 21.3278 -6.6756 -18.3519 49.2567 16.1348 23.6034 -3.3914 -25.9670 14.7148 -3018.1440 -1405.4516 -506.7766 215.3508 -313.5409 267.8424 276.8274 -243.8102 217.0975 -689.8250 -717.4222 -336.5836 88.0448 -81.2678 92.4191 0 -758.5995159 5.189E-9 7.872E-6 9.4579983,-4.0623066,-5.3956917,3.7086807,-7.3918403,8.0961214 C01 [X(C7H12N2O5)] 0.2954925 1.2448859 0.2670054 @ 0.000018106 -0.000015250 -0.000004403 0.000004050 0.000014814 -0.000006214 0.000001230 -0.000001319 0.000002471 -0.000001303 -0.000000204 0.000007981 -0.000007600 0.000009942 -0.000002932 0.000001742 -0.000002844 -0.000001066 0.000000302 0.000005297 0.000000426 -0.000003479 0.000001192 0.000005180 -0.000020734 0.000017772 0.000009346 -0.000011647 -0.000014926 -0.000004215 -0.000005805 0.000003692 -0.000005029 0.000021569 -0.000026455 -0.000002531 0.000003080 0.000000598 0.000004012 0.000010660 -0.000014780 -0.000018145 -0.000000084 0.000001952 -0.000001011 0.000003747 0.000000145 0.000002794 0.000000807 0.000000120 0.000006117 0.000000562 -0.000003914 -0.000001605 -0.000000504 0.000003072 0.000000265 -0.000001093 -0.000002124 0.000003811 0.000000952 0.000001221 0.000001884 0.000000429 0.000001696 0.000003395 -0.000000582 0.000001142 0.000002614 -0.000004844 0.000012710 -0.000000132 -0.000009579 -0.000000668 -0.000006164 0.000000015 0.000007120 0.000003150 192.0852999999999 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000050973 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30598.inp" -scrdir="/scratch/" chk=000050973-Freq.chk nprocshared=8 mem=31GB #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 000050973 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000035 0.107963 0.033716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.0470849162 164 384 164 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278974 0.000000 5.787645 3.505904 0.000000 2.329417 6.569501 7.109604 0.000000 4.258047 2.337241 5.324937 5.252064 0.000000 3.732695 2.446274 2.271322 5.179703 3.403469 0.000000 4.609094 3.384944 1.275024 6.116436 4.765305 1.416398 0.000000 2.391378 3.279463 3.578279 4.226275 3.299726 1.474657 2.427730 0.000000 1.486067 4.155217 4.568807 2.733256 3.513895 2.498414 3.513609 1.536148 0.000000 4.557216 1.497506 2.725801 5.624161 2.763110 1.451711 2.508466 2.579997 3.204072 0.000000 1.405940 6.379179 6.939724 1.249557 5.070552 4.921107 5.816447 3.706406 2.446770 5.580721 0.000000 5.073436 1.409539 4.805224 6.298529 1.251406 3.272818 4.452225 3.559203 4.200395 2.467761 6.062099 0.000000 2.396598 7.543413 8.136559 2.475141 6.117338 6.128232 6.939972 4.768933 3.772120 6.890202 1.511895 7.109020 0.000000 6.349217 2.395020 5.781884 7.671071 2.473468 4.560046 5.559949 4.846405 5.622784 3.785335 7.353972 1.509476 8.260985 0.000000 2.630010 3.054930 4.226196 4.611034 2.724532 2.127786 3.167907 1.103648 2.167256 2.868780 3.955249 2.979808 4.837170 4.106369 0.000000 2.601067 4.119131 3.647752 4.622803 4.342540 2.074502 2.377011 1.102807 2.176005 3.438763 3.944629 4.508672 4.801244 5.677654 1.792154 0.000000 2.126424 4.740740 4.448157 2.712525 4.402760 2.769698 3.479796 2.203467 1.104862 3.525232 2.729396 5.012274 4.112123 6.480307 3.102959 2.553489 0.000000 2.117501 3.890018 4.979995 2.682266 2.835308 2.849973 4.095556 2.207042 1.104094 3.033115 2.705732 3.718612 4.099729 5.169502 2.514751 3.109940 1.802953 0.000000 4.241699 2.123516 3.661893 4.920150 2.383040 2.108995 3.337415 2.790936 2.869848 1.101405 5.051328 2.547031 6.432295 3.996884 3.066323 3.798268 3.199830 2.364111 0.000000 5.475848 2.064344 2.257709 6.404436 3.743641 2.075416 2.567986 3.452741 4.059072 1.100308 6.460807 3.283677 7.815961 4.410478 3.873952 4.146169 4.144578 3.939930 1.837476 0.000000 2.578473 7.365055 8.276114 3.244785 5.831408 6.187724 7.058720 4.758630 4.014287 6.923036 2.161732 6.794836 1.102295 7.801777 4.580462 4.814182 4.598872 4.289154 6.526241 7.922048 0.000000 2.756038 8.012386 8.178800 3.108665 6.833360 6.345070 6.952849 4.982967 4.131658 7.288872 2.153169 7.723184 1.104832 8.888519 5.170892 4.770582 4.307922 4.695199 6.951264 8.156142 1.779550 0.000000 3.332290 8.349073 9.045001 2.643419 6.764933 7.021791 7.883829 5.720428 4.577914 7.672403 2.146870 7.842780 1.099399 8.993260 5.792266 5.830092 4.832166 4.737103 7.100522 8.585207 1.806895 1.795463 0.000000 6.621567 2.589454 5.567793 8.196695 3.231067 4.592801 5.374592 4.913475 5.940093 4.044853 7.757293 2.157605 8.597006 1.102628 4.152450 5.577658 6.786012 5.677339 4.510766 4.595731 8.096085 9.118135 9.416780 0.000000 7.204095 2.728077 6.075902 8.347427 3.123784 5.123239 6.064206 5.631344 6.342252 4.106889 8.156640 2.150284 9.152174 1.104573 5.016038 6.501281 7.108504 5.803115 4.289983 4.512211 8.751640 9.806637 9.842108 1.776602 0.000000 6.455941 3.336831 6.729216 7.719383 2.640243 5.282330 6.375701 5.304718 5.937647 4.601932 7.357436 2.147134 8.127531 1.099231 4.431207 6.140188 6.888173 5.418140 4.642193 5.341460 7.566263 8.829166 8.796091 1.807725 1.797580 0.000000 C7H12N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,8,9,10,11,12,7,6,4,5,3,1,2/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s8;s2s6;s1s4;s2s5;s11;s12;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8415522 0.3390241 0.2640361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5256 LenP2D= 17409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.23D-03 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.233476134327 -758.290306083888 -0.056829949561 -758.307557411886 -0.017251327998 -757.735495720581 0.572061691304 -758.555155458330 -0.819659737748 -758.571767979592 -0.016612521262 -758.593546171093 -0.021778191501 -758.598958874781 -0.005412703688 -758.599507291625 -0.000548416844 -758.599515706600 -0.000008414976 -758.599528431487 -0.000012724887 -758.599527137701 0.000001293786 -758.599528667559 -0.000001529858 -758.599528674750 -0.000000007191 -758.599528682468 -0.000000007717 -758.599528685103 -0.000000002635 -758.599528685287 -0.000000000184 -758.599528685308 -0.000000000020 -758.599528685323 -0.000000000015 -758.599528685 19 7.553735830323e+02 -3.587614403386e+03 1.168594206752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790986. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.67D+02 6.81D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 1.84D+02 2.80D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 5.25D-01 8.79D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 2.18D-04 1.83D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 2.88D-08 2.46D-05. 3 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.84D-12 1.84D-07. 1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 2.79D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.588 13.544 117.817 0.023 0.737 85.198 211.883 58.191 216.649 -7.880 -3.687 159.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.500S 2017-05-16T08:40:27.000+02:00 -18.82720 -18.81492 -18.80097 -18.78580 -18.76891 -14.13100 -14.08336 -10.05386 -10.03859 -10.00908 -9.96911 -9.95953 -9.92499 -9.91487 -1.06397 -1.02977 -1.01588 -0.95560 -0.93933 -0.89416 -0.73392 -0.72316 -0.68825 -0.68417 -0.61863 -0.57200 -0.52520 -0.51562 -0.48489 -0.48007 -0.45718 -0.45123 -0.44035 -0.43450 -0.42763 -0.42157 -0.41050 -0.40461 -0.38833 -0.37650 -0.37407 -0.36602 -0.36236 -0.35557 -0.34121 -0.33167 -0.32731 -0.31681 -0.29090 -0.26687 -0.25438 -0.24955 -0.23536 -0.20706 -0.11677 -0.06982 -0.05313 0.02608 0.03626 0.06332 0.08307 0.09103 0.09662 0.09783 0.10385 0.11604 0.12150 0.12914 0.14148 0.14247 0.15485 0.15969 0.16260 0.16642 0.17084 0.17499 0.18344 0.19544 0.20348 0.21915 0.22249 0.22997 0.24168 0.24205 0.25255 0.26019 0.26729 0.27707 0.28626 0.30156 0.31457 0.34273 0.35302 0.36152 0.36941 0.37878 0.39275 0.39888 0.42070 0.44405 0.44482 0.47995 0.49089 0.51171 0.52814 0.54505 0.57797 0.59499 0.62120 0.63145 0.64593 0.65499 0.68216 0.69265 0.70153 0.72686 0.73372 0.78661 0.81245 0.81948 0.82735 0.83667 0.86117 0.86794 0.88800 0.89288 0.93338 0.94904 0.95559 1.03058 1.04074 1.05197 1.06190 1.06934 1.07911 1.09049 1.09498 1.11591 1.12357 1.16344 1.18583 1.26230 1.28268 1.30676 1.40245 1.60343 1.61173 1.62702 1.68688 1.72313 22.34208 22.35700 22.43781 22.49738 22.58468 22.59507 22.60679 31.27762 31.41832 41.45774 41.47981 41.48792 41.50592 41.51120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.260630 -0.233384 -0.243702 -0.240839 -0.253288 -0.068848 0.075063 -0.362891 -0.253835 -0.313292 0.298637 0.311571 -0.747841 -0.742428 0.247834 0.258090 0.237860 0.255952 0.256701 0.269428 0.250132 0.249849 0.248348 0.256031 0.256399 0.249084 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 O O O O O N N C C C C C C C -0.260630 -0.233384 -0.243702 -0.240839 -0.253288 -0.068848 0.075063 0.143033 0.239977 0.212837 0.298637 0.311571 0.000488 0.019086 0.00000 5.10250562e-02 -1.13412785e+00 -6.48013601e-01 1.29588094e+02 1.35443456e+01 1.17817153e+02 2.31669696e-02 7.36759060e-01 8.51983676e+01 -5.8584 -3.2713 -0.0007 -0.0004 -0.0002 5.7355 10.1767 18.6035 28.4308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4243 18.5370 28.3627 39.2667 45.0395 54.4630 65.4893 96.3153 106.3278 176.3742 180.7024 203.3912 237.5422 268.5075 320.0436 338.3095 380.2425 409.9004 449.4604 525.2132 564.7565 576.2535 615.5682 627.1391 665.7718 772.7734 790.7934 822.9740 854.1164 873.9640 928.5424 954.8411 984.1837 1005.8314 1040.3525 1043.1631 1044.7718 1080.2944 1143.6600 1187.8786 1199.9929 1221.1160 1239.0649 1290.7178 1314.8133 1337.4360 1369.5099 1380.5596 1384.8843 1387.8123 1397.8306 1431.1359 1451.3442 1452.6415 1453.1549 1454.9795 1462.2411 1480.5592 1651.7159 1658.6715 3008.5750 3009.8641 3014.6447 3030.4904 3053.5103 3079.6078 3098.8183 3098.9935 3104.8656 3130.9024 3144.3277 3145.9448 1.0994 4.9369 5.5296 2.9366 1.2706 5.8587 4.3712 4.4542 3.4459 3.4914 4.1052 7.1319 5.5675 5.5569 6.2053 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