Gaussian 09 GINC-KIMIK2034 CBGUSER 000146767 EM64L-G09RevD.01 20-Jul-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 160.0865 0 1 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16709.inp" -scrdir="/scratch/" chk=000146767.chk nprocshared=4 mem=7GB #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 000146767 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 14 14 12 12 12 12 12 12 12 1 1 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 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 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 3 4 4 4 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 10 11 10 5 5 11 12 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.366 1.444 1.225 1.237 1.3171 1.4739 1.4712 1.5344 1.5371 1.5348 1.5319 1.0961 1.0959 1.0958 1.0962 1.0958 1.0963 1.0957 1.0961 1.0959 1.099 1.0987 1.097 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 5 5 11 3 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 2 1 1 1 4 4 22 4 4 4 24 24 25 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 12 12 4 8 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 6 6 4 22 23 22 23 23 24 25 26 25 26 26 116.3741 111.7887 113.6127 110.0318 111.1265 108.9973 110.4166 109.4684 108.9458 109.5068 109.4884 111.052 111.6625 111.219 107.2133 107.9906 107.5076 111.2627 111.297 111.2425 107.7544 107.3371 107.7586 111.2338 111.0364 111.6215 108.0075 107.5513 107.1968 125.0826 110.3972 124.5201 112.0634 108.6665 107.0202 111.0814 109.3936 108.4721 112.1119 110.981 110.88 108.4039 108.0718 106.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 11 12 5 5 5 12 12 12 5 5 5 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 6 4 22 23 3 3 1 22 23 1 22 23 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 -0.0082 -179.9266 176.7949 -60.0715 56.8757 144.7332 -90.0021 -170.6673 67.5724 -52.1438 62.1116 -59.6488 -179.3649 -64.8808 173.7343 56.007 61.3169 -60.068 -177.7952 -63.6059 176.7855 56.6898 176.7547 57.146 -62.9497 56.1477 -63.4609 176.4434 179.5715 -60.2374 59.9455 -59.8813 60.3099 -179.5072 59.8416 -179.9672 -59.7843 62.7164 -176.9671 -57.4172 -56.9541 63.3624 -177.0878 -176.6885 -56.372 63.1779 59.9968 -119.9222 179.4371 -0.4818 -61.1735 118.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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= 5050 NPrTT= 25494 LenC2= 4688 LenP2D= 16005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.69D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00156 0.00284 0.00305 0.00314 0.00453 0.00576 0.00924 0.02300 0.03833 0.04394 0.04737 0.04835 0.05437 0.05448 0.05463 0.05567 0.05601 0.05661 0.05721 0.06796 0.07088 0.07471 0.07718 0.11349 0.13795 0.14237 0.14764 0.15318 0.15747 0.15969 0.15973 0.16001 0.16011 0.16031 0.16046 0.16102 0.16179 0.16670 0.17365 0.21890 0.23440 0.24086 0.26111 0.26488 0.28583 0.28881 0.29032 0.29440 0.30584 0.32853 0.33895 0.33920 0.34049 0.34086 0.34120 0.34127 0.34135 0.34154 0.34160 0.34176 0.34255 0.34284 0.34422 0.35692 0.36908 0.42041 0.42171 0.54353 0.57861 0.90396 0.92648 RFO step: Lambda=-4.61156701D-08. 1 2 0.00059453 0.00000018 0.00000036 0.00000034 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 A43 A44 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 2.66394 2.83333 2.36806 2.42004 2.64362 2.72954 2.79084 2.94215 2.92334 2.94478 2.90396 2.08884 2.08360 2.08844 2.08561 2.08808 2.08605 2.08847 2.08894 2.08379 2.08255 2.07633 2.07758 2.08735 2.08653 2.03969 1.99659 2.12112 2.16356 1.98083 1.92698 1.91224 1.90531 1.92674 1.90021 1.89184 1.94198 1.93965 1.90440 1.89485 1.88483 1.89680 1.94305 1.91041 1.94216 1.89453 1.87807 1.89425 1.90413 1.94260 1.93938 1.88431 1.89710 1.89499 2.13036 1.93966 2.21314 1.96276 1.88946 1.81735 1.93119 1.88862 1.97279 1.89190 1.92177 1.91921 1.92155 1.93387 1.87578 0.03651 -3.11284 -1.62469 0.51438 2.61789 3.10167 0.02404 -1.67502 2.49279 0.32262 1.40084 -0.71453 -2.88471 3.10215 0.99918 -1.06454 0.03080 -2.07217 2.14730 -1.02508 -3.13896 1.05289 3.13248 1.01861 -1.07274 1.06324 -1.05064 3.14120 3.12811 -1.06052 1.03312 -1.03803 1.05652 -3.13303 1.03672 3.13127 -1.05827 1.06591 -3.13975 -1.02546 -1.05985 1.01767 3.13196 -3.13969 -1.06217 1.05212 1.00606 -2.14375 3.11083 -0.03898 -1.07588 2.05749 -0.00005 0.00004 0.00003 -0.00009 0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00006 -0.00007 0.00003 0.00010 -0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00003 -0.00007 -0.00001 0.00001 0.00010 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00005 -0.00002 0.00007 -0.00011 0.00001 0.00010 -0.00022 0.00015 0.00011 0.00013 -0.00010 -0.00011 -0.00016 0.00023 -0.00022 0.00025 0.00030 0.00028 0.00072 0.00077 0.00074 0.00024 0.00014 0.00002 -0.00025 -0.00035 -0.00048 -0.00008 -0.00009 -0.00005 -0.00005 -0.00006 -0.00002 -0.00011 -0.00012 -0.00009 0.00006 0.00005 0.00007 0.00002 0.00000 0.00003 0.00015 0.00013 0.00016 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00006 0.00025 0.00028 0.00021 0.00024 0.00027 0.00030 -0.00010 0.00015 0.00005 -0.00011 0.00019 0.00000 -0.00001 -0.00012 0.00000 0.00008 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00013 -0.00002 0.00015 -0.00010 0.00008 -0.00004 0.00002 0.00017 0.00000 0.00005 -0.00020 -0.00005 0.00005 0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00008 -0.00004 -0.00010 -0.00001 0.00003 -0.00002 0.00012 -0.00002 0.00008 -0.00009 -0.00005 -0.00005 0.00003 0.00008 -0.00034 -0.00051 -0.00011 -0.00021 -0.00021 0.00030 -0.00004 -0.00054 -0.00045 -0.00049 -0.00019 -0.00009 -0.00014 0.00081 0.00088 0.00087 0.00043 0.00050 0.00049 0.00029 0.00027 0.00024 0.00030 0.00028 0.00025 0.00043 0.00041 0.00038 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00022 -0.00016 -0.00023 0.00051 0.00055 0.00049 0.00055 0.00059 0.00052 0.00061 0.00065 0.00058 -0.00063 -0.00081 -0.00054 -0.00072 -0.00063 -0.00082 -0.00014 0.00016 0.00006 -0.00012 0.00018 -0.00002 -0.00003 -0.00009 0.00000 0.00005 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00003 -0.00005 0.00020 -0.00010 0.00011 -0.00004 -0.00001 0.00009 -0.00001 0.00006 -0.00010 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00004 -0.00007 0.00009 -0.00003 -0.00010 -0.00006 0.00002 -0.00001 0.00017 -0.00003 0.00015 -0.00020 -0.00003 0.00004 -0.00020 0.00023 -0.00023 -0.00038 -0.00021 -0.00032 -0.00037 0.00053 -0.00026 -0.00029 -0.00015 -0.00022 0.00053 0.00067 0.00060 0.00105 0.00102 0.00088 0.00018 0.00016 0.00002 0.00021 0.00018 0.00018 0.00025 0.00023 0.00023 0.00032 0.00029 0.00029 0.00006 0.00010 0.00006 0.00001 0.00006 0.00001 -0.00007 -0.00003 -0.00007 0.00050 0.00054 0.00047 0.00056 0.00060 0.00053 0.00055 0.00059 0.00052 -0.00037 -0.00053 -0.00033 -0.00049 -0.00036 -0.00052 2.66380 2.83350 2.36812 2.41991 2.64380 2.72952 2.79082 2.94205 2.92334 2.94483 2.90402 2.08884 2.08360 2.08844 2.08560 2.08809 2.08606 2.08847 2.08893 2.08379 2.08254 2.07633 2.07763 2.08734 2.08652 2.03966 1.99654 2.12132 2.16346 1.98094 1.92693 1.91223 1.90541 1.92673 1.90028 1.89175 1.94195 1.93966 1.90444 1.89488 1.88481 1.89678 1.94308 1.91042 1.94213 1.89455 1.87808 1.89423 1.90416 1.94261 1.93934 1.88432 1.89713 1.89495 2.13029 1.93975 2.21312 1.96267 1.88940 1.81737 1.93118 1.88879 1.97276 1.89205 1.92157 1.91918 1.92159 1.93367 1.87601 0.03628 -3.11322 -1.62490 0.51406 2.61751 3.10220 0.02379 -1.67531 2.49265 0.32240 1.40137 -0.71386 -2.88411 3.10319 1.00021 -1.06366 0.03098 -2.07201 2.14731 -1.02487 -3.13878 1.05307 3.13273 1.01883 -1.07251 1.06356 -1.05035 3.14150 3.12817 -1.06042 1.03318 -1.03802 1.05657 -3.13301 1.03665 3.13124 -1.05834 1.06641 -3.13921 -1.02499 -1.05929 1.01828 3.13249 -3.13915 -1.06158 1.05264 1.00568 -2.14429 3.11050 -0.03946 -1.07624 2.05697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.001939 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.603603e-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 3 4 4 4 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 10 11 10 5 5 11 12 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4097 1.4993 1.2531 1.2806 1.3989 1.4444 1.4769 1.5569 1.547 1.5583 1.5367 1.1054 1.1026 1.1052 1.1037 1.105 1.1039 1.1052 1.1054 1.1027 1.102 1.0987 1.0994 1.1046 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 5 5 11 3 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 2 1 1 1 4 4 22 4 4 4 24 24 25 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 12 12 4 8 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 6 6 4 22 23 22 23 23 24 25 26 25 26 26 116.8656 114.3961 121.5312 123.963 113.4931 110.4075 109.5633 109.1664 110.3938 108.8742 108.3947 111.2674 111.1336 109.1143 108.5671 107.993 108.6789 111.3287 109.4583 111.2777 108.5486 107.6056 108.5327 109.0987 111.3028 111.1185 107.963 108.6959 108.5747 122.0604 111.1341 126.8038 112.458 108.258 104.1263 110.6492 108.2099 113.0324 108.3978 110.1093 109.9627 110.0965 110.8025 107.4744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 11 12 5 5 5 12 12 12 5 5 5 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 6 4 22 23 3 3 1 22 23 1 22 23 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2.0921 -178.3528 -93.0881 29.4719 149.9938 177.7128 1.3776 -95.9716 142.8265 18.4845 80.2621 -40.9398 -165.2818 177.7398 57.2491 -60.9936 1.7644 -118.7263 123.031 -58.7327 -179.8489 60.3261 179.4779 58.3618 -61.4632 60.9189 -60.1972 179.9778 179.2276 -60.7635 59.1934 -59.475 60.5339 -179.5092 59.3996 179.4086 -60.6346 61.0724 -179.8942 -58.7543 -60.7252 58.3083 179.4482 -179.8913 -60.8578 60.2821 57.6429 -122.828 178.2377 -2.2332 -61.6435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300016 0.000000 4.424153 5.964408 0.000000 2.420016 4.184014 2.106976 0.000000 3.576724 4.944326 1.236963 1.317127 0.000000 2.381504 2.444218 6.758246 4.789846 5.949991 0.000000 2.868318 3.473044 6.733592 4.992631 6.166987 1.534391 0.000000 3.715593 2.774447 8.060607 6.123835 7.186537 1.537106 2.500512 0.000000 2.880464 3.467170 7.112507 5.046963 6.292136 1.534794 2.520512 2.500038 0.000000 1.366031 1.224956 5.611079 3.672228 4.687680 1.531934 2.503601 2.506413 2.504238 0.000000 1.443987 2.727144 3.334589 1.473922 2.312675 3.729518 4.208582 4.894206 4.218996 2.388232 0.000000 2.884899 4.850694 2.946447 1.471167 2.334838 5.031983 5.358145 6.444174 4.831075 4.166055 2.412944 0.000000 3.189313 3.426780 6.718433 5.162843 6.201431 2.182674 1.096096 2.781092 3.481714 2.726486 4.315582 5.800783 0.000000 2.604764 3.914744 6.022579 4.369730 5.583211 2.190132 1.095866 3.472104 2.763876 2.794440 3.886795 4.651698 1.764448 0.000000 3.890179 4.389974 7.729069 5.997963 7.204172 2.184569 1.095832 2.727042 2.803430 3.469328 5.269754 6.236458 1.773202 1.767569 0.000000 4.029895 2.727845 8.350808 6.364998 7.364554 2.187767 3.469490 1.096164 2.753497 2.762292 5.054620 6.604338 3.785281 4.337679 3.748973 0.000000 4.551479 3.863787 8.915608 6.968451 8.096368 2.187894 2.757493 1.095763 2.757331 3.473028 5.832638 7.181252 3.153130 3.758115 2.527859 1.770540 0.000000 4.023774 2.732328 8.127670 6.334880 7.289880 2.187604 2.754521 1.096282 3.469211 2.761576 5.048344 6.883461 2.583839 3.782469 3.064653 1.766241 1.770685 0.000000 3.898470 4.386077 8.075014 6.043758 7.315234 2.185008 2.801790 2.728658 1.095697 3.469937 5.277575 5.765686 3.818540 3.139240 2.639912 3.066517 2.529922 3.750502 0.000000 3.210608 3.417310 7.362388 5.256167 6.417201 2.182803 3.481558 2.778181 1.096053 2.728745 4.335904 4.945061 4.332616 3.766513 3.818744 2.579985 3.149984 3.782733 1.773247 0.000000 2.615176 3.906387 6.446071 4.429299 5.719549 2.190015 2.765492 3.471648 1.095914 2.792267 3.894525 4.021110 3.766676 2.556034 3.144938 3.780453 3.759176 4.337345 1.767992 1.764264 0.000000 2.075745 2.699420 3.867456 2.132026 2.674159 4.065613 4.868320 5.061867 4.383957 2.661329 1.098997 2.676089 5.048645 4.677858 5.892242 4.981773 6.045232 5.287279 5.478952 4.220203 4.159824 0.000000 2.054483 2.635536 3.433666 2.110672 2.536147 4.023692 4.353270 5.004132 4.842517 2.612392 1.098665 3.367054 4.178870 4.152894 5.448717 5.227005 5.991543 4.915865 5.864754 5.022012 4.666411 1.783253 0.000000 3.298154 4.906504 3.523216 2.140763 2.695245 5.340520 5.937335 6.634891 5.015774 4.391195 2.703110 1.097046 6.417883 5.365792 6.813872 6.613454 7.412810 7.128214 5.986172 4.886152 4.304417 2.498442 3.704088 0.000000 2.551016 4.690982 3.823449 2.125901 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0.04840 -0.49517 -0.57242 -0.72501 -0.43324 -0.29480 -0.97058 0.07576 0.27614 0.33831 -0.20433 -0.16115 -1.29479 -0.89628 1.67525 -0.03182 -0.50686 -0.46705 0.07042 0.15325 -0.18904 -0.25184 0.55019 1.21253 0.35441 0.00160 0.04893 0.33783 0.43080 0.09776 0.01993 0.39760 0.01193 -0.10063 -0.10975 0.02421 0.01567 -0.00889 -0.00372 0.04980 0.02506 0.00759 0.01131 0.02273 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 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 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|25 H 1S|2S|26 H 1S|2S 1.13229 0.85935 0.94496 0.88047 0.97826 1.21166 1.26814 0.12832 0.39773 0.45372 1.13249 0.85918 0.97629 0.84168 1.31528 1.06746 1.01429 0.42773 0.20921 0.35243 1.13271 0.85887 0.99548 0.90702 1.18124 1.18001 0.94443 0.32182 0.39198 0.25902 1.15934 0.83070 0.85419 0.68271 0.90714 0.96495 1.17979 0.02046 0.09041 0.37494 1.16022 0.82977 0.94883 0.84571 0.83503 1.04168 0.89252 0.03573 0.20647 0.15262 1.17432 0.81394 0.72961 0.49056 0.85045 0.87020 0.87440 0.03849 0.00793 -0.00778 1.17422 0.81427 0.72611 0.69626 0.93825 0.92351 0.86032 0.22813 0.22467 0.12424 1.17423 0.81427 0.72519 0.69664 0.87108 0.91499 0.93423 0.15535 0.17669 0.23797 1.17423 0.81426 0.72637 0.69568 0.93596 0.88317 0.90145 0.23291 0.16608 0.18295 1.17459 0.81384 0.80632 0.23688 0.85481 0.86752 0.73751 0.05317 0.06854 0.17128 1.17435 0.81418 0.75411 0.59103 0.71959 0.86773 1.00334 0.03549 0.08612 0.18776 1.17421 0.81434 0.73426 0.69845 0.99016 0.83398 0.88268 0.24343 0.13830 0.15122 0.51426 0.26394 0.51276 0.24843 0.51334 0.26550 0.51300 0.25959 0.51411 0.27357 0.51282 0.25814 0.51327 0.26156 0.51455 0.26480 0.51359 0.25705 0.51494 0.25075 0.51444 0.22100 0.51400 0.25898 0.50961 0.22114 0.51059 0.22851 -2.5512 -2.8781 -1.4141 4.0978 -83.3507 -75.1300 -71.5289 -0.1746 -7.9451 4.2732 -6.6809 1.5399 5.1410 -0.1746 -7.9451 4.2732 -62.9541 -2.2732 -0.8841 20.6987 -21.8034 -19.0175 6.7834 6.4270 5.6612 4.4705 -3296.8999 -500.7810 -321.9025 -49.4222 -76.5336 0.6187 4.7727 22.0510 -5.0313 -568.1720 -559.1335 -136.2476 16.4536 -0.8608 -1.7732 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 0 160.0865 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330868 0.000000 4.329002 5.520838 0.000000 2.447226 3.408266 2.241739 0.000000 3.262576 4.717234 1.280628 1.398944 0.000000 2.431223 2.497808 6.348822 4.588239 5.484546 0.000000 2.890612 3.549838 7.081545 5.327274 6.051134 1.556916 0.000000 3.768059 2.826014 7.514929 5.682807 6.740322 1.546964 2.548872 0.000000 2.916070 3.507829 5.979869 4.687946 5.317857 1.558310 2.545016 2.549806 0.000000 1.409699 1.253121 5.281834 3.281815 4.371601 1.536708 2.521201 2.508506 2.510206 0.000000 1.499336 2.766516 3.532354 1.444410 2.390103 3.827871 4.276733 4.986772 4.312931 2.479019 0.000000 3.305206 3.327420 2.683274 1.476851 2.509790 4.902588 5.970574 5.679073 4.952582 3.597984 2.578921 0.000000 3.265812 3.547271 7.587657 5.651003 6.484371 2.212303 1.105367 2.801652 3.520051 2.788878 4.432940 6.293547 0.000000 2.573167 3.941968 6.549332 4.958913 5.468712 2.208519 1.102595 3.515876 2.785906 2.779794 3.897870 5.834868 1.792680 0.000000 3.902075 4.472549 7.944878 6.310447 6.968105 2.184538 1.105152 2.781428 2.781729 3.478687 5.334566 6.904185 1.788268 1.793762 0.000000 4.083998 2.757661 7.336972 5.598577 6.715689 2.202981 3.520322 1.103658 2.805728 2.762208 5.147665 5.314528 3.819237 4.378480 3.799693 0.000000 4.594277 3.921380 8.334445 6.614691 7.576805 2.180110 2.787677 1.104965 2.786381 3.471032 5.922558 6.651891 3.144273 3.799753 2.562936 1.793009 0.000000 4.072697 2.799360 7.995539 5.987698 7.138484 2.202515 2.802183 1.103891 3.521275 2.771625 5.128689 6.005133 2.601371 3.818462 3.140164 1.781469 1.793019 0.000000 3.919087 4.440506 6.973310 5.776621 6.335883 2.185573 2.778558 2.785463 1.105171 3.470723 5.362165 6.040677 3.796974 3.126162 2.557090 3.149589 2.564981 3.801782 0.000000 3.310126 3.477313 5.731025 4.577883 5.267820 2.214023 3.520109 2.799824 1.105417 2.775162 4.499251 4.526827 4.388612 3.809760 3.797603 2.602439 3.137166 3.819619 1.787984 0.000000 2.598487 3.899789 5.318579 4.250763 4.629339 2.209637 2.789266 3.516663 1.102694 2.766493 3.933470 4.768971 3.810507 2.575558 3.136092 3.819760 3.800613 4.379119 1.794049 1.792887 0.000000 2.120808 2.385422 4.286959 2.103207 3.254630 4.042640 4.521578 4.939117 4.828650 2.558060 1.102036 2.778649 4.438108 4.345343 5.616073 5.064452 5.960181 4.865093 5.866730 4.970085 4.662963 0.000000 2.063828 3.741954 3.674254 2.070136 2.405466 4.451908 4.562311 5.738367 4.895310 3.289268 1.098748 3.448124 4.686818 3.954577 5.598108 6.037593 6.597367 5.853854 5.871523 5.240526 4.334941 1.835547 0.000000 3.182892 2.482641 3.756006 2.101116 3.395038 4.433199 5.576872 4.984517 4.747289 3.073001 2.635542 1.099410 5.778916 5.625087 6.518261 4.572593 6.016495 5.190351 5.821340 4.321296 4.787930 2.468857 3.669348 0.000000 3.645376 3.762511 2.659648 2.126713 2.803274 4.926174 6.119254 5.680542 4.649921 3.869457 3.286336 1.104579 6.606860 6.001341 6.940684 5.213669 6.554111 6.187645 5.680441 4.051740 4.467752 3.678150 4.126064 1.806469 0.000000 4.286894 4.229387 2.687665 2.124539 2.825434 5.982613 7.016261 6.710434 6.053385 4.628094 3.308653 1.104145 7.277461 6.849418 7.975477 6.303121 7.705801 6.969987 7.138541 5.597505 5.840961 3.372683 4.022993 1.813855 1.780922 0.000000 1.8288758 0.4484053 0.4307118 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= 145 145 145 145 145 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 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= 5050 NPrTT= 25494 LenC2= 4725 LenP2D= 16141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.099971182996 -609.094759553652 0.005211629344 -606.455518184639 2.639241369013 -609.238104072107 -2.782585887468 -609.359641779688 -0.121537707582 -609.149414472503 0.210227307186 -609.395485480151 -0.246071007649 -609.424244595632 -0.028759115481 -609.424681360295 -0.000436764663 -609.424698602071 -0.000017241776 -609.424701540545 -0.000002938474 -609.424701853348 -0.000000312803 -609.424790339154 -0.000088485806 -609.424773308341 0.000017030813 -609.424791785944 -0.000018477603 -609.424792574614 -0.000000788670 -609.424792699676 -0.000000125062 -609.424792725357 -0.000000025681 -609.424792728985 -0.000000003629 -609.424792729159 -0.000000000174 -609.424792729198 -0.000000000039 -609.424792729190 0.000000000008 -609.424792729 22 6.075746020876e+02 -2.917903413996e+03 9.543043010167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00371372e+00 -1.13232868e+00 -5.56353557e-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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022039052 -0.026682754 0.005559242 0.008039868 0.037349962 -0.011504045 0.058554802 -0.022872207 0.020678200 -0.110225580 -0.057260622 -0.011468374 0.037423313 0.086266933 -0.003204885 -0.009755011 -0.001898926 0.001074854 0.006483713 -0.003190873 0.007089336 0.000502114 0.006673680 -0.002030454 0.005947068 -0.006109746 -0.005025234 -0.029897943 -0.023718280 0.008133559 0.009333642 0.028244692 -0.005232062 0.004956315 -0.030498802 0.006559870 -0.000974094 0.004838990 0.004384937 0.004793392 -0.003006802 -0.000005584 -0.005930169 -0.002037561 -0.000525697 -0.000127795 0.002504139 -0.004866636 -0.002705859 -0.005769504 0.001829050 0.000163271 0.004567353 0.002723467 -0.005646563 -0.001320690 0.002118057 -0.001701415 0.001861553 -0.006403529 0.004804997 -0.003021737 0.001658519 -0.000965647 0.003778411 -0.008520746 0.005283525 0.003552244 0.000053589 -0.000055945 0.005585938 -0.008100155 -0.004131486 0.002010342 0.002628292 0.003792435 0.000154268 0.002396428 0.110225580 0.021485187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.500863316159 -609.500898534743 -0.000035218583 -609.500898783651 -0.000000248908 -609.500898639885 0.000000143766 -609.500899915734 -0.000001275849 -609.500900140494 -0.000000224760 -609.500900146803 -0.000000006309 -609.500900147004 -0.000000000201 -609.500900147024 -0.000000000020 -609.500900147 9 6.067355351984e+02 -2.919461896018e+03 9.558581657696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818672 -18.787585 -18.777694 -14.118427 -14.078528 -10.040434 -10.008401 -9.942782 -9.941225 -9.897459 -9.897183 -9.891369 -1.052170 -1.021704 -0.947554 -0.886567 -0.759225 -0.694755 -0.686304 -0.629776 -0.626008 -0.589073 -0.539207 -0.504346 -0.474123 -0.464530 -0.442626 -0.434840 -0.419513 -0.414600 -0.401295 -0.389568 -0.378659 -0.372995 -0.366882 -0.352840 -0.343517 -0.337688 -0.330068 -0.328141 -0.319230 -0.301632 -0.299016 -0.281387 -0.248402 -0.237904 -0.195305 -0.102906 -0.063562 0.037736 0.069605 0.076608 0.091732 0.096738 0.103248 0.107244 0.113239 0.115403 0.123363 0.139928 0.145568 0.153879 0.154800 0.164903 0.165517 0.166346 0.181673 0.195776 0.200445 0.204102 0.215056 0.222887 0.226472 0.232992 0.254130 0.272311 0.276851 0.281617 0.283379 0.295044 0.303158 0.327128 0.335551 0.345771 0.352364 0.375791 0.377656 0.388068 0.402554 0.429283 0.440395 0.455589 0.476780 0.477752 0.512570 0.525251 0.538473 0.555518 0.591728 0.616652 0.642924 0.676039 0.686929 0.718027 0.734449 0.757075 0.800353 0.829321 0.836199 0.857497 0.879946 0.912609 0.931040 0.941513 0.967075 0.973275 1.033236 1.045207 1.070870 1.077508 1.092367 1.100063 1.126625 1.134733 1.137791 1.150134 1.187770 1.202476 1.210493 1.265350 1.315700 1.357843 1.394474 1.594991 1.688713 1.760361 22.394045 22.458217 22.536202 22.563531 22.617864 22.631793 22.670442 31.283821 31.421171 41.469554 41.509451 41.539378 29.115219 29.117192 29.116706 22.049503 22.045311 15.956359 15.959218 15.959481 15.957221 15.956574 15.956647 15.956493 2.450026 2.475097 2.754987 2.296911 1.428070 1.594179 2.047593 1.339381 1.371795 1.839581 1.615813 1.673117 1.416232 1.908396 1.456217 1.851962 1.560561 1.276046 1.517401 1.211749 1.303105 1.320675 1.531762 1.165108 1.250245 1.527323 1.940595 1.149405 1.777521 1.304248 1.432693 2.375674 2.220421 2.311267 2.526687 2.542106 2.286733 2.191944 1.392036 1.971641 1.716334 1.347723 1.572959 1.209614 1.183266 1.179919 1.327517 1.536432 1.335172 1.387817 1.329517 0.958547 1.266255 1.084171 1.690888 1.694336 1.412146 1.449932 1.842671 2.066378 1.837570 1.507002 1.323054 1.923313 1.339439 1.237632 1.440274 2.107912 1.541213 1.461499 1.509584 1.925634 2.182292 1.865605 1.557424 2.686112 2.922212 2.066755 1.960171 1.856950 2.611460 2.262028 2.320264 2.361413 2.100023 2.040878 2.254486 2.349198 2.210507 2.479814 2.461021 2.476002 2.494590 2.609278 2.719247 2.709638 2.729985 3.042893 2.696829 2.869232 2.874202 3.182585 2.854215 2.981956 2.691466 2.684009 2.662398 2.633447 2.714341 2.671653 2.717808 2.649464 2.904861 2.614744 3.091476 2.912728 2.875027 2.655195 2.984943 3.301466 3.814687 4.931232 5.174018 5.243879 57.403121 57.393995 57.394328 57.402178 57.397962 57.397319 57.382250 80.093452 80.059532 105.848881 105.847986 105.840518 6.067355351984D+02 PT4643.800S 2017-07-20T14:53:35.000+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 N N C C C C C C C H H H H H H H H H H H H H H -0.254900 -0.196050 -0.172570 -0.064636 0.051417 0.157866 -0.709997 -0.700649 -0.713056 0.215537 -0.233692 -0.661019 0.221803 0.238810 0.221166 0.227410 0.212315 0.229046 0.225166 0.220650 0.229353 0.234306 0.264562 0.227020 0.269247 0.260895 0.00000 -10.04043 -10.00840 -9.94278 -9.94122 -9.89746 -9.89718 -9.89137 -1.05217 -1.02170 -0.94755 -0.88657 -0.75923 -0.69476 -0.68630 -0.62978 -0.62601 -0.58907 -0.53921 -0.50435 -0.47412 -0.46453 -0.44263 -0.43484 -0.41951 -0.41460 -0.40129 -0.38957 -0.37866 -0.37300 -0.36688 -0.35284 -0.34352 -0.33769 -0.33007 -0.32814 -0.31923 -0.30163 -0.29902 -0.28139 -0.24840 -0.23790 -0.19530 -0.10291 -0.06356 0.03774 0.06961 0.07661 0.09173 0.09674 0.10325 0.10724 0.11324 0.11540 0.12336 0.13993 0.14557 0.15388 0.15480 0.16490 0.16552 0.16635 0.18167 0.19578 0.20044 0.20410 0.21506 0.22289 0.22647 0.23299 0.25413 0.27231 0.27685 0.28162 0.28338 0.29504 0.30316 0.32713 0.33555 0.34577 0.35236 0.37579 0.37766 0.38807 0.40255 0.42928 0.44039 0.45559 0.47678 0.47775 0.51257 0.52525 0.53847 0.55552 0.59173 0.61665 0.64292 0.67604 0.68693 0.71803 0.73445 0.75707 0.80035 0.82932 0.83620 0.85750 0.87995 0.91261 0.93104 0.94151 0.96708 0.97327 1.03324 1.04521 1.07087 1.07751 1.09237 1.10006 1.12663 1.13473 1.13779 1.15013 1.18777 1.20248 1.21049 1.26535 1.31570 1.35784 1.39447 1.59499 1.68871 1.76036 22.39405 22.45822 22.53620 22.56353 22.61786 22.63179 22.67044 31.28382 31.42117 41.46955 41.50945 41.53938 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81867 -18.78759 -18.77769 -14.11843 -14.07853 -10.04043 -10.00840 -9.94278 -9.94122 -9.89746 -9.89718 -9.89137 -1.05217 -1.02170 -0.94755 -0.88657 -0.75923 -0.69476 -0.68630 -0.62978 -0.62601 -0.58907 -0.53921 -0.50435 -0.47412 -0.46453 -0.44263 -0.43484 -0.41951 -0.41460 -0.40129 -0.38957 -0.37866 -0.37300 -0.36688 -0.35284 -0.34352 -0.33769 -0.33007 -0.32814 -0.31923 -0.30163 -0.29902 -0.28139 -0.24840 -0.23790 -0.19530 -0.10291 -0.06356 0.03774 0.06961 0.07661 0.09173 0.09674 0.10325 0.10724 0.11324 0.11540 0.12336 0.13993 0.14557 0.15388 0.15480 0.16490 0.16552 0.16635 0.18167 0.19578 0.20044 0.20410 0.21506 0.22289 0.22647 0.23299 0.25413 0.27231 0.27685 0.28162 0.28338 0.29504 0.30316 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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|25 H 1S|2S|26 H 1S|2S 1.13244 0.85921 0.95262 0.90624 0.98298 1.22379 1.19850 0.16852 0.44437 0.38851 1.13252 0.85916 0.97426 0.86012 1.29294 1.03089 1.05657 0.43073 0.32091 0.28580 1.13272 0.85892 0.98945 0.92894 1.04084 1.00735 1.25041 0.34560 0.32009 0.38060 1.15942 0.83085 0.85398 0.64108 1.03105 1.03660 0.94891 0.23098 0.21941 0.07488 1.16053 0.82959 0.96537 0.85080 0.79672 0.79621 1.08455 0.13264 0.12015 0.19736 1.17438 0.81397 0.72855 0.51138 0.83193 0.86262 0.87595 0.05007 0.00765 -0.00624 1.17426 0.81429 0.72531 0.70619 0.92658 0.92056 0.85447 0.22071 0.21704 0.13392 1.17425 0.81429 0.72436 0.70473 0.88230 0.92371 0.90025 0.17322 0.21491 0.17527 1.17426 0.81429 0.72531 0.70716 0.93317 0.83757 0.93046 0.22411 0.11637 0.23045 1.17473 0.81376 0.80977 0.27875 0.87059 0.75809 0.77867 0.02861 0.13542 0.09002 1.17442 0.81422 0.75672 0.61781 0.72140 0.88980 0.96218 0.04976 0.12408 0.20072 1.17423 0.81443 0.73556 0.69738 0.97511 0.97536 0.74767 0.21391 0.21997 0.07121 0.51048 0.27269 0.50911 0.24857 0.50979 0.27303 0.50962 0.26382 0.51026 0.28102 0.50969 0.26481 0.50966 0.27243 0.51042 0.27297 0.50894 0.24662 0.50711 0.23957 0.50925 0.23090 0.50544 0.22704 0.50530 0.23491 0.50576 0.23527 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 N N C C C C C C C H H H H H H H H H H H H H H -0.257178 -0.243897 -0.254926 -0.027166 0.066092 0.149739 -0.693350 -0.687288 -0.693161 0.261588 -0.311118 -0.624836 0.216835 0.242317 0.217177 0.226558 0.208717 0.225497 0.217912 0.216605 0.244445 0.253315 0.259843 0.267523 0.259789 0.258969 0.00000 -1.18304705e+00 6.39891851e-01 -1.45219069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0070 1.6264 -0.0369 3.4189 -79.8014 -77.3383 -72.1226 13.1150 -4.9160 4.1559 -3.3806 -0.9175 4.2981 13.1150 -4.9160 4.1559 -43.8784 81.5931 5.9779 -10.0358 61.5676 0.7154 18.3631 20.3163 6.5363 0.1795 -2774.2478 -527.7611 -489.3924 312.9876 81.2994 174.5160 6.6164 105.1238 12.6259 -594.6637 -504.8466 -169.8261 -1.4263 37.3567 52.6315 0 -609.5009001 8.62E-9 2.481E-5 -2.51342,-0.6821344,3.1955544,9.7506653,-3.6549271,3.0898315 C01 [X(C7H14N2O3)] -1.1830471 0.6398919 -0.0145219 @ -0.000062630 -0.000002834 -0.000029117 0.000021357 0.000019191 -0.000025134 -0.000042344 0.000052200 0.000054698 -0.000047966 -0.000001330 -0.000051671 0.000084991 -0.000091124 -0.000014811 -0.000010593 0.000026507 0.000013574 0.000004826 -0.000005442 -0.000020026 -0.000003887 -0.000006863 -0.000000048 -0.000008589 -0.000009115 0.000003668 0.000031253 -0.000037021 0.000070056 0.000043473 0.000013138 -0.000015712 0.000011627 0.000009058 0.000004775 -0.000003776 0.000000334 -0.000006709 -0.000002283 0.000000069 -0.000000198 0.000001107 0.000002643 0.000004412 -0.000002032 0.000000889 0.000005951 -0.000004000 0.000002756 0.000001195 0.000000942 0.000000224 0.000004510 -0.000001307 -0.000000550 -0.000002147 0.000006879 -0.000002747 0.000005752 0.000001057 0.000002964 -0.000002406 0.000001815 -0.000003005 -0.000000999 -0.000002897 0.000012976 -0.000001292 0.000004067 0.000008592 -0.000021245 -0.000011474 -0.000005402 0.000024439 -0.000009617 0.000013892 -0.000001514 160.0865 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000146767 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5249.inp" -scrdir="/scratch/" chk=000146767-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 000146767 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 14 14 12 12 12 12 12 12 12 1 1 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 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 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| 0.000303 0.000058 0.113809 0.033497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.125194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.3672912032 148 344 148 47 47 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 0 160.0865 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330868 0.000000 4.329002 5.520838 0.000000 2.447227 3.408267 2.241739 0.000000 3.262576 4.717233 1.280628 1.398943 0.000000 2.431223 2.497808 6.348822 4.588240 5.484546 0.000000 2.890612 3.549839 7.081545 5.327275 6.051135 1.556916 0.000000 3.768059 2.826014 7.514929 5.682808 6.740322 1.546964 2.548872 0.000000 2.916070 3.507829 5.979869 4.687946 5.317857 1.558310 2.545016 2.549807 0.000000 1.409698 1.253121 5.281834 3.281815 4.371600 1.536708 2.521201 2.508507 2.510206 0.000000 1.499337 2.766516 3.532354 1.444410 2.390103 3.827871 4.276734 4.986773 4.312931 2.479019 0.000000 3.305207 3.327420 2.683274 1.476851 2.509790 4.902588 5.970575 5.679074 4.952582 3.597983 2.578921 0.000000 3.265812 3.547271 7.587657 5.651004 6.484371 2.212303 1.105366 2.801652 3.520052 2.788878 4.432940 6.293548 0.000000 2.573166 3.941967 6.549332 4.958913 5.468711 2.208520 1.102595 3.515876 2.785907 2.779794 3.897870 5.834868 1.792679 0.000000 3.902075 4.472550 7.944878 6.310448 6.968105 2.184538 1.105153 2.781429 2.781729 3.478688 5.334566 6.904186 1.788268 1.793762 0.000000 4.083998 2.757661 7.336972 5.598578 6.715689 2.202981 3.520322 1.103658 2.805727 2.762208 5.147666 5.314529 3.819238 4.378480 3.799693 0.000000 4.594277 3.921379 8.334445 6.614691 7.576805 2.180110 2.787677 1.104965 2.786381 3.471033 5.922558 6.651891 3.144273 3.799753 2.562936 1.793008 0.000000 4.072697 2.799360 7.995539 5.987699 7.138484 2.202515 2.802183 1.103891 3.521275 2.771626 5.128690 6.005133 2.601371 3.818463 3.140164 1.781469 1.793019 0.000000 3.919087 4.440506 6.973310 5.776621 6.335883 2.185573 2.778558 2.785463 1.105171 3.470724 5.362166 6.040678 3.796974 3.126162 2.557090 3.149589 2.564982 3.801782 0.000000 3.310127 3.477312 5.731025 4.577884 5.267820 2.214023 3.520109 2.799824 1.105418 2.775162 4.499252 4.526828 4.388612 3.809761 3.797603 2.602438 3.137166 3.819619 1.787984 0.000000 2.598487 3.899788 5.318578 4.250763 4.629339 2.209637 2.789267 3.516664 1.102693 2.766492 3.933471 4.768971 3.810507 2.575558 3.136093 3.819760 3.800614 4.379119 1.794049 1.792887 0.000000 2.120808 2.385422 4.286959 2.103207 3.254630 4.042640 4.521578 4.939117 4.828650 2.558060 1.102036 2.778649 4.438108 4.345343 5.616074 5.064452 5.960180 4.865093 5.866730 4.970086 4.662963 0.000000 2.063828 3.741955 3.674254 2.070136 2.405466 4.451908 4.562311 5.738367 4.895309 3.289267 1.098748 3.448124 4.686818 3.954576 5.598108 6.037593 6.597367 5.853853 5.871523 5.240526 4.334940 1.835547 0.000000 3.182892 2.482642 3.756006 2.101117 3.395037 4.433199 5.576873 4.984517 4.747289 3.073001 2.635542 1.099409 5.778917 5.625088 6.518262 4.572594 6.016495 5.190352 5.821340 4.321296 4.787929 2.468857 3.669349 0.000000 3.645376 3.762510 2.659648 2.126712 2.803273 4.926174 6.119254 5.680542 4.649920 3.869456 3.286336 1.104580 6.606860 6.001340 6.940684 5.213668 6.554110 6.187644 5.680441 4.051740 4.467751 3.678150 4.126063 1.806468 0.000000 4.286894 4.229387 2.687665 2.124539 2.825434 5.982614 7.016262 6.710434 6.053386 4.628094 3.308653 1.104145 7.277462 6.849419 7.975478 6.303121 7.705802 6.969988 7.138542 5.597505 5.840961 3.372684 4.022993 1.813855 1.780922 0.000000 C7H14N2O3 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 0 160.0865 AuxInfo=1/0/N:7,8,9,12,11,10,6,5,4,2,3,1/E:(1,2,3)/CRV:6.3,8.2,10.1,11.1/rA:26OO1O1NN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s1s2s6;s1s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8288757 0.4484052 0.4307118 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= 5050 NPrTT= 25494 LenC2= 4725 LenP2D= 16141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.160094637180 -609.226720195385 -0.066625558205 -609.213467121397 0.013253073988 -608.837281664850 0.376185456547 -608.837294274870 -0.000012610020 -605.240135532407 3.597158742463 -608.902998007460 -3.662862475053 -609.254825901420 -0.351827893960 -609.478030177060 -0.223204275640 -609.487863989742 -0.009833812682 -609.499959920115 -0.012095930373 -609.500828792154 -0.000868872040 -609.500874584038 -0.000045791883 -609.500887263548 -0.000012679511 -609.500888691085 -0.000001427537 -609.500888728339 -0.000000037254 -609.500888733033 -0.000000004694 -609.500888733169 -0.000000000136 -609.500888733186 -0.000000000017 -609.500888733 19 6.067355473899e+02 -2.919461803987e+03 9.558580766612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453440. 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= 11026 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= 5.86D-15 1.23D-09 XBig12= 1.83D+02 6.62D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 1.81D+02 4.10D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 7.38D-01 1.04D-01. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 2.56D-04 1.83D-03. 42 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.92D-08 1.67D-05. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.85D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 2.49D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.036 7.820 95.077 -6.250 0.692 86.099 206.859 30.979 185.557 -27.973 -6.602 146.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.100S 2017-07-20T14:57:59.000+02:00 -18.81868 -18.78759 -18.77769 -14.11843 -14.07853 -10.04043 -10.00840 -9.94278 -9.94123 -9.89746 -9.89717 -9.89138 -1.05217 -1.02171 -0.94756 -0.88657 -0.75922 -0.69476 -0.68631 -0.62977 -0.62601 -0.58907 -0.53921 -0.50435 -0.47413 -0.46453 -0.44263 -0.43484 -0.41951 -0.41460 -0.40129 -0.38957 -0.37866 -0.37300 -0.36689 -0.35284 -0.34351 -0.33769 -0.33007 -0.32814 -0.31923 -0.30163 -0.29901 -0.28139 -0.24840 -0.23790 -0.19531 -0.10291 -0.06356 0.03773 0.06961 0.07661 0.09174 0.09675 0.10325 0.10725 0.11324 0.11541 0.12340 0.13993 0.14559 0.15386 0.15480 0.16489 0.16551 0.16634 0.18168 0.19578 0.20045 0.20410 0.21505 0.22290 0.22647 0.23299 0.25418 0.27230 0.27685 0.28161 0.28338 0.29503 0.30315 0.32713 0.33556 0.34576 0.35234 0.37579 0.37767 0.38806 0.40256 0.42926 0.44034 0.45562 0.47678 0.47778 0.51257 0.52526 0.53850 0.55553 0.59172 0.61665 0.64292 0.67603 0.68694 0.71805 0.73444 0.75708 0.80038 0.82928 0.83621 0.85751 0.87994 0.91262 0.93103 0.94152 0.96707 0.97328 1.03323 1.04521 1.07087 1.07751 1.09237 1.10007 1.12662 1.13474 1.13780 1.15013 1.18778 1.20248 1.21051 1.26535 1.31572 1.35786 1.39448 1.59501 1.68873 1.76037 22.39405 22.45822 22.53620 22.56353 22.61787 22.63179 22.67044 31.28382 31.42117 41.46955 41.50945 41.53938 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 N N C C C C C C C H H H H H H H H H H H H H H -0.257196 -0.243961 -0.254923 -0.027237 0.066137 0.149851 -0.693372 -0.687364 -0.693183 0.261648 -0.311097 -0.624785 0.216818 0.242295 0.217179 0.226576 0.208751 0.225516 0.217919 0.216605 0.244452 0.253279 0.259839 0.267487 0.259797 0.258970 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 -0.257196 -0.243961 -0.254923 -0.027237 0.066137 0.149851 -0.017080 -0.026520 -0.014207 0.261648 0.202021 0.161468 0.00000 1.25326821e+00 3.75548549e-01 -3.11794246e-01 1.28035768e+02 7.82032987e+00 9.50765213e+01 -6.25035952e+00 6.91734382e-01 8.60993687e+01 -12.0233 -5.2265 -0.0007 -0.0007 -0.0006 9.1643 23.8863 42.2239 52.1644 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 23.5092 42.2204 52.1516 84.8796 110.3300 154.8433 177.0943 182.1587 226.9427 244.7503 256.4032 268.6279 298.3332 308.6901 340.2842 362.8968 380.3056 405.8336 433.0114 522.8272 571.2377 689.4020 722.8570 736.6245 812.0574 823.3911 869.4299 931.1557 934.9727 938.1666 953.2856 1014.8179 1023.3955 1031.5654 1076.1994 1109.2928 1172.2044 1205.8241 1228.5872 1260.7116 1292.4219 1314.8686 1364.2046 1371.2294 1376.8188 1381.6715 1405.1044 1422.7069 1439.5580 1452.5467 1457.4482 1464.9673 1469.6366 1474.5592 1477.5274 1478.5552 1498.2643 1624.0898 2984.1381 2985.3531 2991.9589 2998.0409 3055.4587 3077.4223 3079.7560 3080.6565 3091.1826 3095.5942 3101.3687 3105.1151 3138.6867 3147.2006 3.1059 5.5413 4.3645 4.7936 1.2619 2.8710 1.9919 1.3346 1.9273 1.8945 1.3286 1.8603 3.3210 3.2140 3.0145 2.3969 5.3942 2.1986 3.6040 5.3087 3.3196 5.1593 6.9953 5.1126 5.6238 3.7952 4.3477 1.7447 3.2312 1.7159 1.2024 1.7456 1.4187 1.5431 3.0659 1.3347 2.0041 2.8728 2.9816 3.0876 2.8260 1.8578 2.5108 1.1908 1.3899 1.2648 1.2074 1.1223 1.1543 1.0494 1.0519 1.0498 1.0472 1.0498 1.0613 1.0636 1.0683 9.7095 1.0348 1.0353 1.0358 1.0336 1.0586 1.1006 1.1002 1.0999 1.1000 1.1002 1.1003 1.0997 1.1024 1.1079 0.0010 0.0058 0.0070 0.0203 0.0091 0.0406 0.0368 0.0261 0.0585 0.0669 0.0515 0.0791 0.1741 0.1804 0.2057 0.1860 0.4597 0.2133 0.3981 0.8550 0.6382 1.4447 2.1536 1.6345 2.1850 1.5160 1.9363 0.8913 1.6642 0.8898 0.6438 1.0592 0.8755 0.9675 2.0921 0.9677 1.6225 2.4611 2.6516 2.8913 2.7812 1.8925 2.7531 1.3192 1.5524 1.4226 1.4044 1.3384 1.4093 1.3045 1.3165 1.3274 1.3326 1.3448 1.3651 1.3699 1.4129 15.0892 5.4291 5.4362 5.4628 5.4737 5.8230 6.1410 6.1481 6.1499 6.1929 6.2118 6.2357 6.2471 6.3989 6.4653 1.4505 2.3825 3.9367 3.4858 0.1487 1.6445 2.7067 2.4335 2.5721 1.4043 1.1376 1.4890 2.3031 3.8509 4.2032 0.2122 2.7014 13.4220 3.3341 8.3131 0.6215 15.3451 10.1087 13.7734 80.2313 35.5012 242.6837 2.1847 127.1117 31.8206 0.1729 142.1486 3.2436 31.5345 236.9621 5.4425 54.7395 4.8557 7.8746 7.8653 34.1233 21.3498 64.2733 23.2542 20.7524 11.6840 14.3802 28.0245 34.0987 0.0715 18.5909 0.3726 0.7791 14.0091 30.8101 15.1600 32.9286 158.2570 32.4539 13.5207 26.3969 11.9322 19.5962 12.2827 24.5817 16.0910 45.5608 22.8352 10.2741 41.3081 0.5784 1.2611 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.06 0.06 -0.03 -0.04 -0.03 -0.02 0.10 0.05 0.00 0.00 -0.01 0.00 0.01 0.09 0.01 0.00 0.01 0.10 0.16 -0.09 -0.07 0.04 0.14 0.05 -0.16 -0.09 -0.01 -0.04 0.02 0.00 -0.10 0.02 -0.03 0.10 -0.14 0.07 0.27 -0.03 0.17 0.12 -0.18 0.13 0.18 -0.13 -0.13 -0.07 0.21 -0.04 0.06 0.10 -0.10 0.15 0.20 0.08 -0.14 -0.12 -0.02 -0.28 -0.03 0.11 -0.19 -0.19 0.01 -0.15 -0.06 0.01 -0.16 0.08 0.01 0.04 -0.16 -0.12 0.20 -0.11 -0.01 0.11 -0.26 0.00 0.03 -0.20 -0.02 0.02 -0.03 0.26 -0.09 0.21 0.04 0.05 -0.05 0.15 -0.03 0.10 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