Gaussian 09 GINC-KIMIK2022 CBGUSER 000268189 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29465.inp" -scrdir="/scratch/" chk=000268189.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 12 7 12 8 11 6 11 14 8 11 21 7 8 9 10 13 15 16 17 18 19 20 22 23 24 1.4443 1.4418 1.2046 1.2048 1.4968 1.4209 1.0178 1.4147 1.4434 1.0155 1.5616 1.5646 1.5243 1.522 1.113 1.0978 1.1007 1.0985 1.0954 1.0986 1.0995 1.098 1.0952 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 6 6 11 8 8 11 4 4 4 7 7 8 1 1 1 6 6 10 2 2 5 6 6 6 15 15 16 7 7 7 18 18 19 3 3 4 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 11 14 14 11 21 21 7 8 9 8 9 9 6 10 13 10 13 13 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 22 23 24 23 24 24 115.1817 111.1888 117.9451 119.0206 112.1115 124.9546 122.922 113.2942 102.7613 110.0939 109.7067 111.6549 108.9033 106.9266 104.8832 111.19 113.3741 108.7569 111.5875 124.8846 128.652 106.4633 111.7617 111.4718 111.4951 106.3446 108.1203 107.3891 112.6317 110.6174 111.2431 107.8988 108.3565 105.7996 127.8525 125.2348 106.7942 102.3069 111.2389 110.0911 110.7838 110.6795 111.4018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 12 7 7 7 11 11 11 14 14 14 6 6 14 14 11 11 21 21 8 8 21 21 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 1 1 1 6 6 6 13 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 10 13 22 23 24 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 1 10 13 1 10 13 1 10 13 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -107.5808 131.7572 11.0047 175.7178 57.3946 -66.5938 111.2184 -7.0721 -122.9568 -31.4005 -149.691 94.4243 -175.1398 8.6895 -32.9704 150.8589 -177.4835 2.3889 1.2905 -178.837 176.8435 -6.858 -1.9595 174.339 -55.8274 59.2609 -175.9842 58.3567 173.445 -61.8001 179.1852 -65.7264 59.0284 -177.4047 2.7293 61.8105 -118.0555 -60.6674 119.4666 -68.8145 50.0425 170.0462 57.934 176.7911 -63.2052 179.2298 -61.9131 58.0906 162.3308 -76.8311 40.4506 46.0322 166.8702 -75.848 -77.1798 43.6583 160.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4484 LenP2D= 15879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.69D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00236 0.00360 0.00441 0.00493 0.00744 0.00958 0.01310 0.01348 0.02610 0.04387 0.04403 0.04537 0.05176 0.05501 0.05591 0.05696 0.05733 0.06717 0.08025 0.08264 0.10006 0.10490 0.11651 0.14891 0.15201 0.15537 0.15723 0.15927 0.15964 0.16008 0.16040 0.16062 0.16531 0.16773 0.18361 0.18484 0.20629 0.22946 0.24846 0.25276 0.26349 0.27002 0.28440 0.30031 0.30177 0.31346 0.32327 0.33629 0.33777 0.33820 0.33889 0.34017 0.34105 0.34156 0.34365 0.34521 0.36316 0.38811 0.39541 0.40273 0.44324 0.44980 0.46067 0.85436 1.01754 RFO step: Lambda=-2.29083300D-08. 1 2 0.00084809 0.00000081 0.00000120 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.78499 2.76682 2.37016 2.36748 2.78674 2.62211 1.92315 2.62825 2.71041 1.92708 2.94963 2.94982 2.92108 2.90567 2.10242 2.08574 2.08459 2.08604 2.08685 2.08674 2.08808 2.08076 2.09642 2.09687 1.98560 1.98862 2.17365 2.10785 1.97419 2.17972 2.12631 1.97538 1.76698 1.96422 1.87124 1.95458 1.91944 1.83444 1.93398 1.91104 2.00143 1.85121 1.92710 2.23016 2.19717 1.85577 1.93987 1.92229 1.92272 1.88579 1.90190 1.89016 1.95052 1.92154 1.93690 1.87457 1.90348 1.87420 2.25074 2.19576 1.83645 1.84670 1.93740 1.95647 1.91071 1.90341 1.90779 -2.62298 1.48880 -0.64104 3.10485 1.03353 -1.10552 1.95370 -0.04321 -2.09156 -1.01533 -3.01224 1.22260 -3.09507 0.06917 -0.11885 3.04539 -3.11159 0.04372 -0.05172 3.10359 3.09345 -0.06985 0.03075 -3.13256 -0.96203 1.16611 -2.98559 0.97131 3.09946 -1.05225 3.07824 -1.07681 1.05468 -3.12949 -0.00127 1.08027 -2.07470 -1.04878 2.07944 -1.11865 0.97073 3.05465 1.13015 -3.06365 -0.97973 -3.07431 -0.98492 1.09900 -3.11509 -1.03340 1.03918 1.09506 -3.10643 -1.03385 -0.99466 1.08703 -3.12357 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00015 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00009 0.00001 0.00010 0.00008 -0.00010 0.00009 0.00008 -0.00008 -0.00005 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00001 -0.00002 0.00002 0.00006 -0.00014 0.00008 0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00006 0.00003 0.00002 -0.00005 0.00124 0.00115 0.00122 0.00040 0.00032 0.00042 -0.00001 0.00010 -0.00002 0.00004 0.00015 0.00003 -0.00019 -0.00001 -0.00023 -0.00005 0.00007 0.00016 -0.00012 -0.00003 0.00007 -0.00010 0.00025 0.00008 0.00002 -0.00001 -0.00008 -0.00002 -0.00005 -0.00012 0.00004 0.00002 -0.00005 -0.00006 -0.00015 -0.00001 -0.00010 -0.00003 -0.00011 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00006 -0.00008 -0.00004 0.00038 0.00041 0.00029 0.00030 0.00032 0.00021 0.00038 0.00041 0.00030 0.00005 0.00005 0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00008 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00006 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00008 -0.00007 0.00004 -0.00001 -0.00007 -0.00001 -0.00005 0.00009 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00001 -0.00003 -0.00004 0.00005 -0.00006 0.00006 0.00000 0.00001 -0.00006 0.00003 0.00002 -0.00005 -0.00008 0.00003 0.00007 0.00003 -0.00003 -0.00003 -0.00009 0.00001 0.00000 0.00075 0.00074 0.00071 0.00004 -0.00004 -0.00009 0.00032 0.00024 0.00019 -0.00008 -0.00003 -0.00035 -0.00030 0.00001 -0.00013 0.00024 0.00010 0.00015 0.00010 -0.00007 -0.00012 0.00045 0.00032 0.00042 0.00047 0.00035 0.00044 0.00054 0.00042 0.00051 -0.00004 0.00010 -0.00004 0.00010 -0.00003 0.00011 0.00008 0.00008 0.00009 -0.00002 -0.00003 -0.00001 0.00007 0.00006 0.00008 0.00092 0.00092 0.00084 0.00102 0.00101 0.00093 0.00090 0.00090 0.00082 0.00007 0.00009 0.00000 -0.00002 0.00008 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00008 -0.00006 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00002 0.00000 0.00005 -0.00017 0.00000 -0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 -0.00006 0.00014 0.00006 -0.00017 0.00008 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00011 0.00000 -0.00005 -0.00002 0.00011 -0.00020 0.00014 0.00007 0.00000 -0.00012 0.00003 0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00006 -0.00001 -0.00007 0.00115 0.00116 0.00122 0.00115 0.00106 0.00113 0.00003 0.00005 -0.00011 0.00036 0.00038 0.00022 -0.00027 -0.00004 -0.00059 -0.00036 0.00008 0.00003 0.00012 0.00007 0.00022 0.00000 0.00018 -0.00004 0.00046 0.00032 0.00034 0.00045 0.00030 0.00033 0.00058 0.00044 0.00046 -0.00010 -0.00005 -0.00005 0.00000 -0.00006 -0.00001 0.00009 0.00006 0.00012 -0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00004 0.00130 0.00132 0.00113 0.00132 0.00134 0.00114 0.00129 0.00131 0.00111 2.78506 2.76691 2.37016 2.36745 2.78682 2.62214 1.92317 2.62827 2.71042 1.92710 2.94956 2.94974 2.92102 2.90567 2.10242 2.08577 2.08460 2.08605 2.08684 2.08679 2.08812 2.08074 2.09642 2.09692 1.98544 1.98862 2.17361 2.10784 1.97423 2.17971 2.12628 1.97534 1.76699 1.96420 1.87123 1.95452 1.91958 1.83451 1.93381 1.91112 2.00146 1.85122 1.92710 2.23015 2.19719 1.85576 1.93980 1.92231 1.92283 1.88579 1.90185 1.89014 1.95063 1.92133 1.93704 1.87464 1.90347 1.87408 2.25077 2.19577 1.83641 1.84668 1.93743 1.95648 1.91078 1.90340 1.90772 -2.62183 1.48996 -0.63982 3.10600 1.03459 -1.10439 1.95373 -0.04316 -2.09166 -1.01497 -3.01186 1.22283 -3.09534 0.06913 -0.11943 3.04503 -3.11150 0.04375 -0.05159 3.10366 3.09367 -0.06985 0.03093 -3.13259 -0.96157 1.16643 -2.98525 0.97176 3.09976 -1.05192 3.07882 -1.07637 1.05514 -3.12959 -0.00132 1.08022 -2.07470 -1.04883 2.07943 -1.11856 0.97080 3.05478 1.13010 -3.06372 -0.97974 -3.07430 -0.98495 1.09904 -3.11379 -1.03208 1.04031 1.09638 -3.10509 -1.03270 -0.99338 1.08834 -3.12246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004383 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.997858e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 12 7 12 8 11 6 11 14 8 11 21 7 8 9 10 13 15 16 17 18 19 20 22 23 24 1.4738 1.4641 1.2542 1.2528 1.4747 1.3876 1.0177 1.3908 1.4343 1.0198 1.5609 1.561 1.5458 1.5376 1.1126 1.1037 1.1031 1.1039 1.1043 1.1043 1.105 1.1011 1.1094 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 6 6 11 8 8 11 4 4 4 7 7 8 1 1 1 6 6 10 2 2 5 6 6 6 15 15 16 7 7 7 18 18 19 3 3 4 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 11 14 14 11 21 21 7 8 9 8 9 9 6 10 13 10 13 13 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 22 23 24 23 24 24 113.7668 113.9396 124.5411 120.7708 113.1126 124.8889 121.8286 113.1811 101.2404 112.5413 107.2142 111.9891 109.9758 105.1059 110.8088 109.4943 114.6733 106.0668 110.4148 127.7788 125.8885 106.3276 111.1461 110.1391 110.1636 108.0477 108.971 108.298 111.7564 110.096 110.9764 107.4049 109.0611 107.3839 128.9578 125.8075 105.2211 105.8081 111.0048 112.0974 109.4757 109.0573 109.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 12 7 7 7 11 11 11 14 14 14 6 6 14 14 11 11 21 21 8 8 21 21 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 1 1 1 6 6 6 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 12 12 12 6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 10 13 22 23 24 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 1 10 13 1 10 13 1 10 13 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -150.2856 85.3022 -36.7292 177.8947 59.2168 -63.3415 111.9385 -2.476 -119.8374 -58.1741 -172.5886 70.0499 -177.3344 3.963 -6.8094 174.488 -178.2809 2.5047 -2.9631 177.8226 177.2416 -4.0023 1.7617 -179.4823 -55.1205 66.8132 -171.0618 55.6521 177.5858 -60.2892 176.3699 -61.6964 60.4286 -179.3066 -0.0731 61.8948 -118.8717 -60.0905 119.1431 -64.094 55.6189 175.0188 64.7526 -175.5345 -56.1346 -176.1449 -56.4319 62.9679 -178.4816 -59.2094 59.5409 62.7426 -177.9853 -59.235 -56.99 62.2821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478669 0.000000 4.207862 4.619059 0.000000 2.879331 3.573466 2.360384 0.000000 3.370887 2.324130 2.353977 2.299446 0.000000 2.416162 2.500713 3.576947 1.496750 2.388273 0.000000 1.444312 3.134577 4.545034 2.554863 3.476838 1.561570 0.000000 2.870859 1.204615 3.520697 2.392257 1.414651 1.564625 2.556232 0.000000 3.782303 3.088090 4.607193 2.476169 3.448682 1.524300 2.553179 2.513337 0.000000 2.351989 4.604567 5.188635 3.079144 4.687669 2.576999 1.522024 3.932287 3.126191 0.000000 3.337109 3.522895 1.204769 1.420921 1.443358 2.407630 3.477573 2.371005 3.505599 4.288091 0.000000 1.441786 3.403416 5.087237 4.078569 3.831433 3.379940 2.436567 3.250396 4.669540 3.524014 4.235088 0.000000 2.118252 2.929113 5.448625 3.492589 3.993070 2.189767 1.113022 2.793097 2.782301 2.191331 4.316924 2.484580 0.000000 2.937283 4.451992 2.705527 1.017762 3.207250 2.168835 2.716356 3.299253 3.048461 2.743139 2.111395 4.307148 3.782628 0.000000 4.121153 4.121837 5.093709 2.821351 4.330639 2.183883 2.804013 3.491899 1.097767 2.797491 4.093046 5.174604 3.125203 3.048165 0.000000 4.593161 3.384327 4.436496 2.671373 3.411059 2.182494 3.520147 2.781622 1.100687 4.102505 3.453579 5.473404 3.808871 3.366323 1.759735 0.000000 4.135042 2.875824 5.485877 3.436484 3.952490 2.181133 2.842359 2.749425 1.098513 3.562932 4.328272 4.743354 2.619565 4.040557 1.778183 1.772273 0.000000 3.319180 4.923932 5.549027 3.270146 5.073891 2.762949 2.190784 4.259643 2.752219 1.095389 4.634523 4.478195 2.676894 2.961258 2.085674 3.681521 3.210045 0.000000 2.747624 5.220295 6.151782 4.134830 5.562088 3.517891 2.168203 4.720649 4.019981 1.098613 5.264480 3.617418 2.442026 3.779523 3.669106 5.058895 4.245395 1.773846 0.000000 2.464122 5.166915 4.758443 2.931032 4.757992 2.972831 2.176706 4.314018 3.730120 1.099472 4.064705 3.804077 3.091045 2.278387 3.377146 4.551206 4.378602 1.779687 1.753153 0.000000 4.132661 2.690028 2.693767 3.266989 1.015544 3.375598 4.391201 2.163042 4.353150 5.658840 2.169774 4.341311 4.811413 4.140648 5.286397 4.206796 4.754617 6.079184 6.490207 5.712744 0.000000 1.989774 4.134804 5.037109 4.494775 4.112140 4.112373 3.301734 3.886453 5.523268 4.232846 4.404202 1.097997 3.538985 4.639057 6.021780 6.244986 5.711508 5.253085 4.323690 4.259852 4.475174 0.000000 2.102919 2.527541 5.052732 4.129264 3.359998 3.256376 2.707413 2.669461 4.448695 4.074789 4.121045 1.095204 2.536538 4.599283 5.150118 5.146043 4.384938 4.879267 4.302921 4.486073 3.740802 1.805128 0.000000 2.087586 4.054112 6.100526 4.861810 4.826580 4.007018 2.758860 4.057888 5.104638 3.587075 5.212067 1.093615 2.501870 4.996474 5.487525 6.026482 5.030579 4.535674 3.354071 4.014175 5.369222 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85944 0.93958 0.90502 1.30695 1.09967 1.03112 0.45630 0.33902 0.20647 1.13243 0.85922 0.97250 0.83155 1.17727 1.07771 1.16146 0.38153 0.29892 0.29313 1.13243 0.85925 0.97434 0.81845 1.07334 1.07093 1.27377 0.29330 0.28058 0.41201 1.15924 0.83105 0.82472 0.77302 1.02573 1.03662 1.02469 0.24321 0.23077 0.24789 1.15920 0.83108 0.83134 0.71854 1.04878 1.05743 1.00531 0.26904 0.26977 0.23693 1.17440 0.81390 0.73638 0.51977 0.85648 0.84513 0.85480 -0.01740 -0.04110 0.02550 1.17445 0.81403 0.74415 0.55506 0.88753 0.79324 0.86767 0.08993 0.07369 0.04068 1.17453 0.81395 0.79281 0.23042 0.80524 0.79021 0.89961 0.11727 0.10473 0.12629 1.17420 0.81425 0.72453 0.70515 0.94168 0.87729 0.91275 0.25457 0.13493 0.19534 1.17420 0.81428 0.72650 0.68692 0.92637 0.92856 0.87883 0.24494 0.21470 0.13866 1.17447 0.81440 0.79483 0.12623 0.84518 0.82828 0.83253 0.11493 0.10854 0.19631 1.17433 0.81428 0.75098 0.67545 0.92722 0.98229 0.74365 0.16600 0.21815 0.07725 0.51261 0.26379 0.49238 0.19057 0.51310 0.26580 0.50900 0.24450 0.50973 0.25317 0.51404 0.26727 0.51098 0.24739 0.51020 0.25670 0.48491 0.17042 0.51538 0.24815 0.51775 0.24089 0.51968 0.26995 3.1448 -1.2886 0.9946 3.5411 -72.4337 -79.5863 -66.8292 6.0874 4.5689 -5.9179 0.5161 -6.6366 6.1205 6.0874 4.5689 -5.9179 -14.6906 -12.3509 -12.6806 -4.4393 -23.2616 -22.5085 -17.2778 14.8289 3.2375 -1.8539 -1122.1141 -632.5162 -682.3353 70.6632 -16.2932 42.5717 -2.4121 -14.6570 2.0982 -331.4866 -276.1030 -220.9741 -6.5549 -14.1056 11.0466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366592 0.000000 4.224572 4.715548 0.000000 2.834428 3.569197 2.383452 0.000000 3.256862 2.375868 2.393600 2.242212 0.000000 2.409823 2.511005 3.616915 1.474681 2.364674 0.000000 1.473752 3.071722 4.593018 2.534398 3.428285 1.560877 0.000000 2.765302 1.254233 3.553369 2.347073 1.390811 1.560977 2.512991 0.000000 3.810328 3.106044 4.657793 2.512326 3.454162 1.545768 2.575375 2.544535 0.000000 2.479163 4.551237 5.343490 3.169360 4.710486 2.608516 1.537615 3.929273 3.137588 0.000000 3.300212 3.570361 1.252814 1.387561 1.434288 2.400125 3.472849 2.357463 3.516623 4.379899 0.000000 1.464137 4.028889 5.537600 4.295539 4.421426 3.698337 2.460665 3.822824 4.950679 3.218437 4.673342 0.000000 2.122274 2.762664 5.453686 3.441368 3.883784 2.152979 1.112552 2.686721 2.770469 2.189851 4.265410 2.563684 0.000000 3.254335 4.534435 2.699990 1.017685 3.210815 2.216353 2.932778 3.338096 2.986045 3.063998 2.099019 4.685712 3.954141 0.000000 4.200851 4.153628 5.084739 2.825951 4.306833 2.199671 2.876832 3.515969 1.103726 2.856396 4.057574 5.336961 3.213817 2.918763 0.000000 4.590726 3.335115 4.489622 2.745748 3.381434 2.186425 3.529360 2.755095 1.103119 4.162204 3.463339 5.809436 3.750049 3.272093 1.785916 0.000000 4.104388 2.907798 5.559683 3.456731 3.991460 2.187309 2.792988 2.809548 1.103883 3.445470 4.357510 4.991770 2.530052 3.998684 1.796924 1.788869 0.000000 3.446456 4.849621 5.945749 3.618394 5.230579 2.912650 2.200577 4.323060 2.855523 1.104313 4.937098 4.161272 2.534998 3.484003 2.308726 3.892982 3.046079 0.000000 2.732595 5.163820 6.166539 4.140725 5.500849 3.553158 2.179549 4.691468 4.141252 1.104256 5.244734 2.958711 2.543669 4.028832 3.884237 5.199442 4.277000 1.780005 0.000000 2.748963 5.117811 4.864354 2.882216 4.751883 2.874042 2.191266 4.268537 3.519347 1.104966 4.095654 3.689338 3.113042 2.455899 3.109504 4.391928 4.103290 1.799293 1.780291 0.000000 3.968960 2.747238 2.709356 3.212789 1.019769 3.357138 4.325397 2.144012 4.378415 5.666091 2.154030 4.959464 4.680896 4.138533 5.280880 4.198422 4.822327 6.218468 6.395141 5.714206 0.000000 2.057778 4.579113 5.535433 4.749710 4.637074 4.405780 3.370149 4.329000 5.790730 4.123023 4.862350 1.101090 3.590508 5.131156 6.217089 6.557154 5.918464 5.135473 3.863592 4.391551 5.007902 0.000000 2.130458 3.578030 6.064222 4.758514 4.535438 3.877332 2.737259 3.727278 4.969946 3.722138 5.090032 1.109379 2.383686 5.303230 5.494968 5.808898 4.784992 4.482262 3.498778 4.406777 4.989898 1.804896 0.000000 2.144123 4.904077 6.274002 4.838442 5.344276 4.246811 2.785669 4.675138 5.341872 3.003313 5.428350 1.109617 2.878682 5.041206 5.528431 6.305904 5.356769 3.918553 2.383109 3.500493 5.968163 1.800419 1.809980 0.000000 1.1527328 0.7491412 0.7322706 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4473 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.057025719713 -607.912706629716 0.144319089997 -608.275698001389 -0.362991371673 -608.362230686474 -0.086532685085 -608.375135753337 -0.012905066863 -608.379814848546 -0.004679095209 -608.379944089805 -0.000129241259 -608.379960218159 -0.000016128354 -608.379963713826 -0.000003495667 -608.380082987855 -0.000119274029 -608.380083082097 -0.000000094242 -608.380083124242 -0.000000042145 -608.380083199149 -0.000000074907 -608.380083211622 -0.000000012473 -608.380083212050 -0.000000000428 -608.380083212090 -0.000000000040 -608.380083212092 -0.000000000002 -608.380083212 17 6.061160191377e+02 -2.977475846415e+03 9.856731481440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23727196e+00 -5.06969294e-01 3.91302182e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003209259 0.011216696 0.003252259 0.030540625 -0.050835930 -0.047365093 -0.046048943 0.052340758 0.005155773 0.006764070 -0.004603547 -0.025264397 0.014969074 -0.003493116 0.022422886 -0.008075847 -0.002583272 0.001419968 -0.006045749 0.000511630 0.004438100 -0.036971717 0.054866229 0.042137764 -0.002549255 -0.012195943 0.004870775 0.005525221 -0.003038216 0.008421324 0.042337323 -0.049670091 0.000352110 -0.004389958 0.011091814 -0.003669696 -0.003003662 -0.000553681 0.001550862 -0.004161877 0.003620392 0.003438190 0.001619189 0.001372137 0.003068203 -0.002446039 0.001127594 -0.001806622 0.003333665 -0.002309566 -0.002663161 0.000834201 -0.004021855 0.004534393 0.003173798 -0.000212610 -0.001179905 -0.003718392 0.002686663 -0.001103489 -0.002237923 0.000937941 -0.002936660 0.003666697 0.000302741 -0.007975123 0.000455368 -0.004170022 -0.007231324 0.009639392 -0.002386744 -0.003867138 0.054866229 0.018133263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.395697187921 -608.395714185484 -0.000016997562 -608.395714203235 -0.000000017751 -608.395714289173 -0.000000085938 -608.395714309629 -0.000000020456 -608.395714319527 -0.000000009898 -608.395714319641 -0.000000000114 -608.395714319648 -0.000000000007 -608.395714319633 0.000000000015 -608.395714320 9 6.056143576736e+02 -2.957826410337e+03 9.762495704647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.772405 -18.759970 -18.746437 -14.049373 -14.035165 -10.040487 -10.023531 -9.978304 -9.972096 -9.943645 -9.910116 -9.907320 -0.987519 -0.961740 -0.942753 -0.897803 -0.832587 -0.739215 -0.683779 -0.639575 -0.614414 -0.596247 -0.574233 -0.538864 -0.474697 -0.462103 -0.454165 -0.448686 -0.422181 -0.402753 -0.387164 -0.383716 -0.376566 -0.371309 -0.361040 -0.360191 -0.356361 -0.343069 -0.337720 -0.324422 -0.274945 -0.248494 -0.238886 -0.230704 -0.216693 -0.214333 -0.056798 0.008722 0.036038 0.048816 0.069632 0.077487 0.091950 0.093688 0.099035 0.109819 0.124389 0.125206 0.132055 0.143382 0.151102 0.161578 0.168276 0.176796 0.182177 0.186851 0.196927 0.212617 0.224891 0.233804 0.240918 0.254385 0.265397 0.274794 0.276199 0.292904 0.301420 0.321112 0.330789 0.345505 0.358562 0.363891 0.376858 0.380396 0.394603 0.416412 0.447927 0.463254 0.481280 0.486474 0.493568 0.526682 0.545294 0.556729 0.577429 0.606054 0.656669 0.670613 0.717769 0.736624 0.770803 0.776589 0.790163 0.813862 0.823178 0.853309 0.870138 0.882365 0.891292 0.911144 0.931322 0.962268 0.971724 0.997548 1.002050 1.032680 1.056930 1.072636 1.080479 1.114302 1.127796 1.134010 1.173411 1.195850 1.222222 1.278697 1.315927 1.417199 1.479375 1.639530 1.712107 1.728842 22.351693 22.423140 22.506964 22.551754 22.598580 22.626552 22.632606 31.446539 31.508336 41.525663 41.536889 41.554672 29.118121 29.117209 29.117741 22.043396 22.044789 15.959443 15.956336 15.958254 15.959720 15.958653 15.955718 15.955907 2.220654 2.620806 2.471346 2.293233 2.069098 1.660353 1.513664 1.464891 1.622734 1.719635 1.628970 1.586368 1.529826 1.609000 1.194775 1.439277 1.291901 1.255660 1.613001 1.755011 1.406889 1.701944 1.363205 1.258110 1.773217 1.455993 1.545497 1.391466 2.074809 2.147210 2.326566 2.019289 2.400001 2.237490 2.243917 2.303545 1.700450 1.596703 1.379647 1.383248 1.588027 1.471855 1.246630 1.386606 1.090214 1.325783 1.351683 1.673354 1.328625 1.275004 1.336447 1.367131 1.512423 1.579353 1.553198 1.831782 1.394554 1.644088 1.608906 1.453139 1.782887 1.364779 1.701822 1.529732 1.329747 2.217609 1.826634 2.248500 1.938750 2.590941 2.925479 1.703795 2.470437 2.164725 1.713590 2.145826 2.056805 3.294868 2.862996 1.984677 2.470874 2.030011 2.163171 2.187999 2.360223 2.316891 2.376134 2.539726 2.654824 2.633309 2.833057 2.707491 2.706233 3.052627 2.803571 3.013431 2.918733 2.985242 2.940040 2.870246 2.693626 2.851555 2.697078 2.759187 2.707382 2.879260 2.585097 2.775467 2.691777 2.621923 2.932991 2.683031 2.672983 2.926690 2.773396 3.825811 4.048178 5.115424 5.278796 5.217273 57.399568 57.404580 57.394118 57.406350 57.402359 57.378379 57.393356 80.073651 80.075855 105.846637 105.845040 105.841897 6.056143576736D+02 PT2830.700S Thu Mar 1 17:32:21 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 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.275899 -0.185719 -0.188409 -0.396932 -0.427416 0.232140 -0.040428 0.144935 -0.734678 -0.733948 0.164294 -0.529596 0.223600 0.317047 0.221108 0.246498 0.237106 0.218690 0.241632 0.233108 0.344673 0.236469 0.241362 0.210364 0.00000 -10.04049 -10.02353 -9.97830 -9.97210 -9.94364 -9.91012 -9.90732 -0.98752 -0.96174 -0.94275 -0.89780 -0.83259 -0.73921 -0.68378 -0.63957 -0.61441 -0.59625 -0.57423 -0.53886 -0.47470 -0.46210 -0.45417 -0.44869 -0.42218 -0.40275 -0.38716 -0.38372 -0.37657 -0.37131 -0.36104 -0.36019 -0.35636 -0.34307 -0.33772 -0.32442 -0.27494 -0.24849 -0.23889 -0.23070 -0.21669 -0.21433 -0.05680 0.00872 0.03604 0.04882 0.06963 0.07749 0.09195 0.09369 0.09903 0.10982 0.12439 0.12521 0.13205 0.14338 0.15110 0.16158 0.16828 0.17680 0.18218 0.18685 0.19693 0.21262 0.22489 0.23380 0.24092 0.25439 0.26540 0.27479 0.27620 0.29290 0.30142 0.32111 0.33079 0.34550 0.35856 0.36389 0.37686 0.38040 0.39460 0.41641 0.44793 0.46325 0.48128 0.48647 0.49357 0.52668 0.54529 0.55673 0.57743 0.60605 0.65667 0.67061 0.71777 0.73662 0.77080 0.77659 0.79016 0.81386 0.82318 0.85331 0.87014 0.88237 0.89129 0.91114 0.93132 0.96227 0.97172 0.99755 1.00205 1.03268 1.05693 1.07264 1.08048 1.11430 1.12780 1.13401 1.17341 1.19585 1.22222 1.27870 1.31593 1.41720 1.47937 1.63953 1.71211 1.72884 22.35169 22.42314 22.50696 22.55175 22.59858 22.62655 22.63261 31.44654 31.50834 41.52566 41.53689 41.55467 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77240 -18.75997 -18.74644 -14.04937 -14.03516 -10.04049 -10.02353 -9.97830 -9.97210 -9.94364 -9.91012 -9.90732 -0.98752 -0.96174 -0.94275 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13239 0.85939 0.94249 0.92308 1.12910 1.14643 1.13479 0.35335 0.35110 0.31451 1.13253 0.85915 0.97622 0.85212 1.17562 1.05227 1.14798 0.40010 0.30719 0.32529 1.13252 0.85919 0.97662 0.84164 1.07460 1.05336 1.25301 0.31816 0.29973 0.42847 1.15909 0.83120 0.81534 0.73724 1.04069 1.06439 1.02508 0.24224 0.25325 0.24212 1.15917 0.83109 0.83203 0.70954 1.05463 1.05110 1.01780 0.25349 0.24261 0.24009 1.17440 0.81390 0.73492 0.52684 0.86076 0.82893 0.86633 -0.00962 -0.02399 0.01267 1.17449 0.81402 0.74335 0.55876 0.88411 0.80393 0.84350 0.03845 0.05269 0.05319 1.17455 0.81400 0.79163 0.23678 0.80254 0.79408 0.87841 0.11470 0.09087 0.12787 1.17423 0.81427 0.72390 0.71850 0.93985 0.87418 0.90275 0.24533 0.14544 0.19137 1.17422 0.81430 0.72479 0.69029 0.91396 0.92345 0.88260 0.22627 0.21659 0.15859 1.17450 0.81443 0.79408 0.11793 0.84016 0.82772 0.82514 0.11672 0.10796 0.20342 1.17437 0.81432 0.74874 0.67007 0.80468 0.96478 0.86028 0.11074 0.21466 0.14561 0.51193 0.27919 0.48875 0.18971 0.51032 0.26845 0.50849 0.24942 0.50668 0.25314 0.50921 0.26422 0.50918 0.26152 0.50917 0.26993 0.48292 0.17000 0.51325 0.24670 0.51145 0.27013 0.51383 0.28562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.286621 -0.228464 -0.237307 -0.410644 -0.391539 0.214871 0.033510 0.174557 -0.729815 -0.725055 0.177959 -0.508246 0.208876 0.321537 0.221234 0.242085 0.240184 0.226574 0.229308 0.220899 0.347079 0.240050 0.218423 0.200545 0.00000 1.51429656e+00 -4.34714377e-01 7.78750061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8490 -1.1049 1.9794 4.4669 -70.2936 -80.6842 -66.3909 8.1808 3.1696 -6.5558 2.1627 -8.2280 6.0653 8.1808 3.1696 -6.5558 10.2260 -7.0747 -7.9343 8.1654 -19.9909 -26.2462 -13.3316 15.7949 4.7419 -0.8016 -1272.7225 -670.0545 -611.7920 90.2956 12.0429 34.7338 -4.8258 -1.7279 8.8885 -354.6556 -283.9262 -216.7144 -10.5995 -7.2824 2.3063 0 -608.3957143 5.463E-9 1.503E-5 1.6078979,-6.1173107,4.5094127,6.0822507,2.3565184,-4.8740435 C01 [X(C7H12N2O3)] 1.5142966 -0.4347144 0.7787501 @ -0.000022122 0.000032631 -0.000007167 -0.000012419 0.000016033 0.000002723 0.000006474 -0.000012185 0.000008286 -0.000010188 0.000011699 0.000011294 0.000007150 0.000020534 0.000015959 0.000015112 -0.000022365 -0.000034153 -0.000016019 -0.000039288 0.000019438 0.000013961 -0.000014124 0.000009101 -0.000000372 0.000017723 -0.000020695 -0.000024292 -0.000038630 0.000013002 -0.000007181 0.000046753 -0.000026345 0.000003269 -0.000000354 -0.000015469 -0.000001247 -0.000009805 0.000001243 0.000010997 0.000002373 0.000007417 0.000000605 -0.000002314 0.000004311 -0.000009294 -0.000001591 -0.000003687 -0.000007997 -0.000008840 -0.000000657 0.000005842 -0.000002895 -0.000002281 0.000010420 0.000007165 -0.000010222 0.000004010 0.000003673 0.000009674 -0.000006149 0.000007850 -0.000002536 0.000008678 -0.000000136 0.000015144 0.000007488 -0.000002997 -0.000000413 0.000023274 -0.000010908 0.000006033 160.0865 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268189 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30526.inp" -scrdir="/scratch/" chk=000268189-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 000268189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 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 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 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 (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| 0.000198 0.000055 0.102754 0.024535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.560649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.5667479808 144 336 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366592 0.000000 4.224572 4.715548 0.000000 2.834428 3.569198 2.383452 0.000000 3.256862 2.375868 2.393600 2.242213 0.000000 2.409822 2.511005 3.616915 1.474681 2.364674 0.000000 1.473753 3.071723 4.593018 2.534399 3.428286 1.560877 0.000000 2.765302 1.254233 3.553368 2.347073 1.390811 1.560977 2.512991 0.000000 3.810328 3.106044 4.657792 2.512326 3.454162 1.545768 2.575374 2.544535 0.000000 2.479163 4.551238 5.343490 3.169360 4.710487 2.608516 1.537615 3.929273 3.137588 0.000000 3.300212 3.570361 1.252814 1.387561 1.434288 2.400126 3.472850 2.357463 3.516624 4.379900 0.000000 1.464137 4.028889 5.537601 4.295539 4.421426 3.698336 2.460665 3.822824 4.950679 3.218437 4.673342 0.000000 2.122275 2.762664 5.453686 3.441368 3.883784 2.152979 1.112552 2.686721 2.770468 2.189852 4.265410 2.563684 0.000000 3.254334 4.534436 2.699990 1.017685 3.210816 2.216353 2.932778 3.338096 2.986046 3.063997 2.099019 4.685712 3.954141 0.000000 4.200851 4.153628 5.084739 2.825951 4.306833 2.199672 2.876832 3.515969 1.103726 2.856396 4.057575 5.336961 3.213817 2.918764 0.000000 4.590726 3.335115 4.489622 2.745748 3.381435 2.186425 3.529360 2.755095 1.103120 4.162205 3.463340 5.809436 3.750049 3.272094 1.785916 0.000000 4.104387 2.907797 5.559683 3.456731 3.991460 2.187309 2.792987 2.809548 1.103882 3.445470 4.357510 4.991769 2.530051 3.998684 1.796923 1.788869 0.000000 3.446456 4.849622 5.945749 3.618394 5.230580 2.912650 2.200577 4.323060 2.855523 1.104313 4.937099 4.161272 2.534998 3.484003 2.308726 3.892982 3.046078 0.000000 2.732595 5.163820 6.166539 4.140726 5.500849 3.553158 2.179549 4.691468 4.141251 1.104256 5.244734 2.958711 2.543669 4.028832 3.884237 5.199442 4.277000 1.780004 0.000000 2.748964 5.117812 4.864354 2.882216 4.751883 2.874042 2.191266 4.268537 3.519347 1.104966 4.095654 3.689338 3.113043 2.455898 3.109504 4.391928 4.103290 1.799293 1.780292 0.000000 3.968960 2.747238 2.709356 3.212789 1.019768 3.357138 4.325397 2.144012 4.378415 5.666091 2.154030 4.959464 4.680896 4.138533 5.280880 4.198422 4.822326 6.218468 6.395141 5.714206 0.000000 2.057778 4.579114 5.535434 4.749711 4.637074 4.405780 3.370150 4.328999 5.790730 4.123023 4.862349 1.101091 3.590508 5.131155 6.217089 6.557154 5.918464 5.135473 3.863592 4.391552 5.007902 0.000000 2.130458 3.578030 6.064223 4.758514 4.535438 3.877332 2.737259 3.727278 4.969946 3.722139 5.090032 1.109379 2.383687 5.303230 5.494969 5.808898 4.784992 4.482262 3.498778 4.406778 4.989899 1.804897 0.000000 2.144122 4.904077 6.274002 4.838442 5.344275 4.246810 2.785669 4.675138 5.341871 3.003314 5.428350 1.109616 2.878682 5.041205 5.528431 6.305904 5.356769 3.918553 2.383109 3.500494 5.968163 1.800419 1.809979 0.000000 C7H12N2O3 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 0 160.0865 AuxInfo=1/0/N:10,9,12,7,8,11,6,5,4,2,3,1/CRV:5.3,6.3,10.1,11.1/rA:24OO1O1NNCCC3CCC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s2s5s6;s6;s7;s3s4s5;s1;s7;s4;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1527328 0.7491411 0.7322706 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= 4656 NPrTT= 23724 LenC2= 4473 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.071048070949 -607.835861801944 0.235186269006 -608.274466808465 -0.438605006521 -608.380596866740 -0.106130058276 -608.390673772878 -0.010076906138 -608.395323126660 -0.004649353782 -608.395531265398 -0.000208138738 -608.395560776402 -0.000029511003 -608.395566396753 -0.000005620351 -608.395667358598 -0.000100961845 -608.395667051455 0.000000307143 -608.395667584122 -0.000000532667 -608.395667666150 -0.000000082028 -608.395667682110 -0.000000015960 -608.395667682967 -0.000000000857 -608.395667683010 -0.000000000043 -608.395667683045 -0.000000000035 -608.395667683047 -0.000000000002 -608.395667683 18 6.056146225075e+02 -2.957826848830e+03 9.762498106582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.21D+02 5.67D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 4.15D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.41D-01 3.77D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 4.51D-05 7.83D-04. 43 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 4.77D-09 6.15D-06. 4 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 5.65D-13 1.15D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 2.15D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.326 11.517 91.531 6.433 0.480 94.222 169.182 36.633 146.187 32.457 10.400 179.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.300S Thu Mar 1 17:36:22 2018 -18.77240 -18.75996 -18.74643 -14.04937 -14.03515 -10.04048 -10.02352 -9.97829 -9.97209 -9.94365 -9.91011 -9.90732 -0.98751 -0.96174 -0.94275 -0.89780 -0.83258 -0.73921 -0.68378 -0.63958 -0.61441 -0.59624 -0.57423 -0.53886 -0.47469 -0.46210 -0.45416 -0.44868 -0.42218 -0.40276 -0.38716 -0.38372 -0.37657 -0.37131 -0.36104 -0.36020 -0.35636 -0.34307 -0.33772 -0.32442 -0.27494 -0.24849 -0.23888 -0.23070 -0.21669 -0.21433 -0.05679 0.00872 0.03604 0.04882 0.06963 0.07749 0.09195 0.09369 0.09903 0.10982 0.12438 0.12520 0.13206 0.14339 0.15112 0.16157 0.16827 0.17679 0.18218 0.18686 0.19692 0.21263 0.22489 0.23379 0.24094 0.25436 0.26539 0.27478 0.27619 0.29289 0.30140 0.32111 0.33074 0.34552 0.35856 0.36390 0.37686 0.38039 0.39461 0.41643 0.44792 0.46326 0.48126 0.48649 0.49356 0.52672 0.54532 0.55674 0.57743 0.60605 0.65670 0.67062 0.71779 0.73663 0.77082 0.77659 0.79016 0.81386 0.82314 0.85331 0.87016 0.88236 0.89123 0.91115 0.93129 0.96227 0.97170 0.99754 1.00203 1.03268 1.05692 1.07263 1.08048 1.11430 1.12779 1.13401 1.17340 1.19585 1.22220 1.27871 1.31594 1.41717 1.47937 1.63956 1.71213 1.72887 22.35170 22.42315 22.50696 22.55176 22.59858 22.62656 22.63261 31.44654 31.50835 41.52567 41.53690 41.55468 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.286634 -0.228494 -0.237279 -0.410653 -0.391490 0.214872 0.033676 0.174686 -0.729866 -0.725226 0.177833 -0.508269 0.208848 0.321537 0.221222 0.242091 0.240161 0.226582 0.229347 0.220931 0.347074 0.240050 0.218435 0.200568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.286634 -0.228494 -0.237279 -0.089116 -0.044416 0.214872 0.242523 0.174686 -0.026393 -0.048367 0.177833 0.150784 0.00000 1.52860844e+00 8.18047374e-01 -2.88089645e-01 1.02326340e+02 1.15166907e+01 9.15312031e+01 6.43339145e+00 4.79530337e-01 9.42223464e+01 -9.4121 -9.2209 0.0003 0.0004 0.0007 1.0371 45.5940 60.7322 75.7238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5152 60.6932 75.6975 140.4089 166.2273 192.8938 196.6762 201.7187 213.9515 269.0606 300.3765 317.3291 333.0121 395.1369 422.6932 442.0612 514.6642 599.8869 605.5218 619.8326 640.8838 695.9713 731.1930 748.8599 801.8387 890.3668 940.3279 973.1235 990.3890 1024.8326 1074.2110 1092.8418 1113.3616 1120.1289 1138.2602 1156.2803 1200.4519 1245.2315 1305.9325 1312.1973 1321.7846 1335.7496 1360.0294 1382.7726 1390.5234 1437.2596 1458.5921 1464.8274 1468.4186 1470.0627 1475.9046 1485.5472 1681.7095 1724.2832 2939.7525 2957.5691 2988.5809 2996.0977 3020.5563 3084.2450 3087.8049 3097.8379 3102.3728 3108.0964 3593.9525 3608.6014 3.6297 2.7099 4.5200 2.6615 5.9772 1.3828 1.2407 1.3616 2.1772 2.3216 2.6908 4.0158 3.6228 5.8888 3.2852 1.2452 4.1862 6.4315 4.0579 2.7003 1.4648 7.9419 6.7880 3.1834 2.7046 2.1275 2.1503 2.6841 2.4468 1.8953 2.9898 1.9702 1.4830 2.7143 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