Gaussian 09 GINC-KIMIK2070 CBGUSER 000235547 EM64L-G09RevD.01 17-Dec-2017 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 180.11919999999992 0 1 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30621.inp" -scrdir="/scratch/" chk=000235547.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235547 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 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 5 7 6 6 10 11 12 27 28 6 15 16 8 9 13 17 14 18 19 20 21 22 23 24 13 14 25 26 1.4383 1.3957 1.2271 1.3824 1.4805 1.4768 1.4243 1.011 1.0114 1.5338 1.1076 1.1076 1.3974 1.4065 1.3952 1.0925 1.3899 1.088 1.1101 1.1014 1.102 1.1032 1.1091 1.1022 1.4093 1.4136 1.0884 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 5 6 6 10 12 12 27 1 1 1 6 6 15 2 2 3 1 1 8 7 7 13 7 7 14 3 3 3 19 19 20 3 3 3 22 22 23 4 4 13 8 8 12 9 9 12 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 10 11 11 27 28 28 6 15 16 15 16 16 3 5 5 8 9 9 13 17 17 14 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 14 14 12 25 25 12 26 26 117.8955 119.5223 123.7956 116.5648 115.0619 115.0174 110.8641 112.5741 110.6875 102.1008 109.656 112.094 109.5193 120.9089 119.8575 119.1735 125.6176 112.2338 122.1357 118.6387 121.6884 119.6712 118.8826 119.7272 121.3901 110.0277 110.5384 111.1008 108.0973 107.7312 109.2534 110.655 111.1803 111.0591 108.6077 108.2424 106.9616 120.0014 119.7622 120.0783 120.2835 119.3778 120.3361 119.9797 119.8061 120.2061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 27 27 28 28 1 1 15 15 16 16 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 4 4 14 14 4 4 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 7 7 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 6 15 16 8 9 2 5 2 5 19 20 21 19 20 21 22 23 24 22 23 24 13 14 13 14 2 3 2 3 2 3 13 17 13 17 14 18 14 18 12 25 12 25 12 26 12 26 8 25 8 25 9 26 9 26 76.2935 -46.8252 -163.3272 -13.1736 168.1165 1.4486 178.626 177.3721 -5.4505 -6.5836 -125.9 112.633 177.2035 57.8871 -63.5799 89.0288 -31.7535 -150.7302 -94.9369 144.2807 25.304 -156.9524 27.6146 -26.2519 158.3151 -124.6383 58.1541 -0.9449 -178.1526 120.9194 -56.2882 -178.5592 0.9597 0.0304 179.5494 178.4558 -1.6934 -0.3056 179.5452 0.0573 -179.3499 -179.4716 1.1212 0.4884 179.4552 -179.3598 -0.393 -175.2887 4.1127 0.1297 179.5311 175.0211 -3.9415 -0.4083 -179.3709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5829 LenP2D= 19674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.15D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00395 0.00576 0.00733 0.01035 0.01358 0.01419 0.01841 0.01961 0.02007 0.02044 0.02051 0.02087 0.02104 0.02117 0.02148 0.02280 0.03180 0.03617 0.06765 0.07183 0.07307 0.07452 0.07515 0.07620 0.11956 0.14739 0.15635 0.15821 0.15944 0.15998 0.16000 0.16001 0.16030 0.16036 0.16095 0.16107 0.16289 0.16743 0.22075 0.22989 0.23547 0.23850 0.24737 0.24766 0.25028 0.25277 0.27383 0.28622 0.32582 0.32710 0.32850 0.33027 0.33306 0.33427 0.33463 0.33505 0.34130 0.34485 0.34643 0.35004 0.35033 0.35119 0.35432 0.38939 0.40840 0.41354 0.41552 0.43770 0.44825 0.45011 0.45766 0.46138 0.46856 0.49604 0.51569 0.52761 0.85133 RFO step: Lambda=-9.39575111D-08. 1 2 0.00118724 0.00000078 0.00000112 0.00000089 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 R26 R27 R28 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 A45 A46 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 2.77270 2.68995 2.41110 2.61599 2.78452 2.78397 2.64762 1.91795 1.91805 2.92446 2.08771 2.08648 2.67241 2.67116 2.66906 2.06877 2.65814 2.06893 2.07946 2.09199 2.09111 2.09487 2.07603 2.09081 2.68713 2.69490 2.07284 2.07298 2.05077 2.07608 2.18127 2.02523 2.10931 2.10840 2.06532 2.02269 1.93724 1.81799 1.85510 1.92450 1.90517 2.14023 2.07747 2.06492 2.17849 2.01009 2.09459 2.08557 2.12052 2.07695 2.09940 2.07568 2.10809 1.89148 1.92770 1.92670 1.90941 1.91226 1.89625 1.93281 1.93575 1.91100 1.91987 1.88658 1.87627 2.11294 2.10719 2.06305 2.11716 2.07682 2.08919 2.10658 2.08583 2.09076 1.27543 -0.84250 -2.89059 -0.10097 3.03392 0.01380 3.11890 -3.08897 0.01613 -0.00043 -2.09185 2.09386 3.10576 1.01435 -1.08313 1.89448 -0.24226 -2.31003 -1.20931 2.93714 0.86937 3.13430 -0.01056 0.01236 -3.13250 -2.18852 0.98823 -0.02722 -3.13366 2.03553 -1.07091 3.12970 -0.03030 -0.00489 3.11830 -3.13419 0.00049 0.00104 3.13572 0.00403 3.13936 -3.11961 0.01571 0.00376 3.14011 -3.13079 0.00556 3.13907 0.00378 0.00066 -3.13462 3.14020 0.00387 -0.00456 -3.14090 0.00006 -0.00003 -0.00019 0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00017 0.00006 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00020 -0.00001 0.00004 -0.00009 0.00005 0.00001 -0.00001 0.00005 -0.00005 0.00001 -0.00003 -0.00002 -0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00010 0.00011 -0.00020 0.00004 0.00001 -0.00006 0.00001 -0.00014 0.00009 -0.00004 0.00021 -0.00013 0.00003 -0.00017 0.00014 -0.00003 -0.00004 0.00007 -0.00002 -0.00007 0.00009 -0.00005 0.00004 0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00011 0.00014 -0.00010 -0.00006 0.00017 -0.00004 0.00011 -0.00007 -0.00007 0.00003 0.00004 -0.00002 0.00009 -0.00008 -0.00002 0.00004 -0.00002 -0.00030 -0.00014 0.00003 -0.00020 -0.00008 0.00057 0.00031 0.00009 -0.00018 -0.00054 -0.00052 -0.00065 -0.00009 -0.00007 -0.00020 0.00120 0.00136 0.00137 0.00072 0.00089 0.00090 0.00054 0.00077 -0.00038 -0.00015 -0.00051 -0.00026 -0.00072 -0.00048 -0.00079 -0.00054 0.00011 0.00021 -0.00002 0.00008 -0.00010 -0.00009 0.00002 0.00003 -0.00001 0.00002 -0.00011 -0.00007 0.00002 0.00004 0.00000 0.00002 0.00027 0.00023 0.00004 0.00001 -0.00027 -0.00029 -0.00005 -0.00007 0.00013 -0.00001 -0.00006 0.00000 -0.00005 0.00006 0.00002 0.00001 0.00002 0.00005 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00014 -0.00016 0.00014 0.00001 0.00001 -0.00001 0.00003 0.00008 -0.00002 -0.00007 0.00003 0.00004 -0.00006 -0.00012 0.00010 0.00003 -0.00002 0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00002 0.00004 -0.00003 0.00015 -0.00010 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00033 0.00025 0.00037 -0.00019 -0.00026 0.00009 0.00026 0.00031 0.00048 -0.00054 -0.00049 -0.00056 -0.00074 -0.00069 -0.00076 -0.00001 -0.00007 -0.00006 0.00021 0.00015 0.00015 0.00124 0.00139 -0.00086 -0.00071 -0.00062 -0.00078 -0.00057 -0.00074 -0.00060 -0.00077 0.00004 0.00024 0.00012 0.00032 0.00001 -0.00003 -0.00006 -0.00010 -0.00005 -0.00001 -0.00024 -0.00021 -0.00006 -0.00008 -0.00002 -0.00004 0.00008 0.00004 -0.00007 -0.00011 -0.00002 0.00000 0.00013 0.00015 0.00019 -0.00006 -0.00022 0.00006 -0.00006 0.00007 0.00005 -0.00001 -0.00001 -0.00015 0.00000 0.00004 -0.00007 0.00007 0.00003 0.00000 0.00006 -0.00004 0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00012 -0.00006 0.00025 -0.00018 0.00006 0.00001 -0.00002 0.00008 -0.00016 0.00001 -0.00001 0.00025 -0.00019 -0.00009 -0.00008 0.00017 -0.00005 0.00001 0.00004 0.00002 -0.00011 0.00009 -0.00004 -0.00001 0.00005 0.00006 -0.00004 -0.00002 -0.00007 -0.00013 0.00019 -0.00013 0.00009 0.00007 -0.00006 0.00013 -0.00009 -0.00007 0.00002 0.00005 -0.00005 0.00015 -0.00010 -0.00002 0.00006 -0.00004 0.00003 0.00012 0.00041 -0.00039 -0.00034 0.00065 0.00057 0.00039 0.00031 -0.00108 -0.00101 -0.00121 -0.00083 -0.00076 -0.00097 0.00119 0.00129 0.00131 0.00093 0.00104 0.00105 0.00178 0.00216 -0.00124 -0.00086 -0.00113 -0.00105 -0.00130 -0.00121 -0.00139 -0.00131 0.00015 0.00045 0.00010 0.00040 -0.00009 -0.00012 -0.00005 -0.00007 -0.00006 0.00001 -0.00035 -0.00028 -0.00005 -0.00005 -0.00002 -0.00002 0.00034 0.00027 -0.00003 -0.00010 -0.00029 -0.00029 0.00008 0.00008 2.77290 2.68988 2.41088 2.61605 2.78446 2.78405 2.64768 1.91795 1.91804 2.92431 2.08770 2.08652 2.67234 2.67123 2.66909 2.06877 2.65820 2.06890 2.07949 2.09195 2.09110 2.09484 2.07602 2.09079 2.68716 2.69490 2.07282 2.07297 2.05065 2.07603 2.18152 2.02505 2.10937 2.10840 2.06530 2.02278 1.93708 1.81801 1.85508 1.92475 1.90498 2.14014 2.07739 2.06509 2.17844 2.01010 2.09463 2.08559 2.12041 2.07704 2.09935 2.07567 2.10814 1.89154 1.92766 1.92668 1.90935 1.91213 1.89644 1.93268 1.93584 1.91106 1.91981 1.88671 1.87618 2.11287 2.10721 2.06310 2.11712 2.07696 2.08909 2.10657 2.08589 2.09072 1.27546 -0.84238 -2.89019 -0.10136 3.03357 0.01445 3.11946 -3.08858 0.01643 -0.00151 -2.09286 2.09265 3.10493 1.01358 -1.08409 1.89567 -0.24097 -2.30872 -1.20838 2.93817 0.87042 3.13608 -0.00840 0.01112 -3.13337 -2.18965 0.98718 -0.02852 -3.13487 2.03414 -1.07221 3.12985 -0.02986 -0.00479 3.11870 -3.13428 0.00037 0.00100 3.13564 0.00397 3.13937 -3.11997 0.01543 0.00371 3.14006 -3.13081 0.00554 3.13941 0.00405 0.00063 -3.13472 3.13992 0.00358 -0.00448 -3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000022 0.004843 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360291e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 5 7 6 6 10 11 12 27 28 6 15 16 8 9 13 17 14 18 19 20 21 22 23 24 13 14 25 26 1.4673 1.4235 1.2759 1.3843 1.4735 1.4732 1.4011 1.0149 1.015 1.5476 1.1048 1.1041 1.4142 1.4135 1.4124 1.0947 1.4066 1.0948 1.1004 1.107 1.1066 1.1086 1.0986 1.1064 1.422 1.4261 1.0969 1.097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 5 6 6 10 12 12 27 1 1 1 6 6 15 2 2 3 1 1 8 7 7 13 7 7 14 3 3 3 19 19 20 3 3 3 22 22 23 4 4 13 8 8 12 9 9 12 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 10 11 11 27 28 28 6 15 16 15 16 16 3 5 5 8 9 9 13 17 17 14 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 14 14 12 25 25 12 26 26 117.5006 118.9508 124.9776 116.0372 120.8545 120.8024 118.3338 115.8919 110.9957 104.1633 106.2894 110.2655 109.1579 122.6263 119.0302 118.3111 124.8181 115.1697 120.011 119.4946 121.4968 119.0003 120.2865 118.9276 120.7847 108.3737 110.4491 110.3915 109.4012 109.5645 108.6472 110.742 110.9104 109.4922 110.0006 108.0933 107.5024 121.0627 120.7331 118.2039 121.3045 118.9928 119.7017 120.6984 119.509 119.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 27 27 28 28 1 1 15 15 16 16 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 4 4 14 14 4 4 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 5 5 5 7 7 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 6 15 16 8 9 2 5 2 5 19 20 21 19 20 21 22 23 24 22 23 24 13 14 13 14 2 3 2 3 2 3 13 17 13 17 14 18 14 18 12 25 12 25 12 26 12 26 8 25 8 25 9 26 9 73.0768 -48.2717 -165.6188 -5.7852 173.8305 0.7908 178.6997 -176.985 0.9239 -0.0248 -119.8539 119.9696 177.9469 58.1178 -62.0587 108.5456 -13.8806 -132.3548 -69.2883 168.2855 49.8113 179.5819 -0.6053 0.7081 -179.4791 -125.3928 56.6214 -1.5597 -179.5456 116.6275 -61.3584 179.3185 -1.7363 -0.2799 178.6653 -179.5761 0.0278 0.0596 179.6635 0.231 179.872 -178.7406 0.9003 0.2153 179.9149 -179.3811 0.3185 179.8552 0.2168 0.0378 -179.6006 179.9205 0.2217 -0.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 180.11919999999992 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.431594 0.000000 3.024119 2.271427 0.000000 5.585901 6.967880 7.449582 0.000000 1.438309 2.394181 2.516035 6.479476 0.000000 2.472821 1.227084 1.382376 6.839521 1.533761 0.000000 1.395719 3.779741 3.799144 4.197541 2.428003 3.143621 0.000000 2.484459 3.353221 4.059958 3.730412 2.898772 3.185084 1.397420 0.000000 2.326328 5.159723 4.875532 3.724136 3.648863 4.443259 1.406480 2.453957 0.000000 4.425550 2.752457 1.480458 8.186374 3.883217 2.473792 4.990508 4.982825 6.053512 0.000000 2.952069 3.637119 1.476833 7.705417 2.956114 2.522526 3.927031 4.625059 4.662717 2.515620 0.000000 4.164616 5.734837 6.111434 1.424335 5.083920 5.496026 2.775621 2.432195 2.427649 6.954086 6.341483 0.000000 3.721927 4.535206 5.287883 2.454004 4.287584 4.508133 2.401702 1.395177 2.814450 6.048771 5.813755 1.409272 0.000000 3.617261 5.989080 5.930857 2.454758 4.823108 5.464258 2.407990 2.821350 1.389887 6.949821 5.838863 1.413574 2.445621 0.000000 2.102672 2.517388 3.423319 6.314338 1.107646 2.173063 2.647553 2.772669 3.908662 4.646296 4.046722 4.994626 4.081646 4.921649 0.000000 1.990809 3.141336 2.832218 7.412474 1.107562 2.203859 3.263804 3.950939 4.275803 4.235607 2.928827 6.004991 5.322448 5.564939 1.809246 0.000000 2.791713 2.445557 3.674811 4.607221 2.636866 2.605419 2.179487 1.092472 3.448508 4.469092 4.553652 3.420087 2.156161 3.913783 2.366718 3.739117 0.000000 2.498550 5.738217 5.113215 4.615711 3.919211 4.848248 2.163213 3.429461 1.087986 6.375108 4.594030 3.424513 3.902063 2.165819 4.328788 4.284986 4.335233 0.000000 4.830283 2.298169 2.132990 8.234043 4.079195 2.550084 5.259317 4.973615 6.453036 1.110066 3.455488 7.060684 5.989277 7.256796 4.612245 4.556079 4.261084 6.915261 0.000000 5.144903 3.562770 2.132853 9.240172 4.531941 3.233947 5.885539 5.997180 6.909337 1.101431 2.783446 7.984051 7.110999 7.887935 5.343167 4.644719 5.480242 7.111238 1.790248 0.000000 4.745515 3.445602 2.140301 7.886265 4.497919 3.162456 5.096672 5.059106 6.005196 1.102013 2.834253 6.739823 5.944652 6.760593 5.283848 4.960849 4.692550 6.354374 1.786561 1.796683 0.000000 3.491589 4.148262 2.132462 8.638544 3.288518 3.047576 4.676775 5.454615 5.398072 3.073310 1.103172 7.247086 6.715825 6.665328 4.356927 2.878134 5.324263 5.190126 3.973376 2.987533 3.600383 0.000000 2.144181 3.908271 2.143519 6.939087 2.633445 2.715251 3.116601 4.059484 3.672018 3.390602 1.109081 5.562303 5.204605 4.905112 3.712864 2.673602 4.220942 3.507242 4.223903 3.835091 3.583674 1.796624 0.000000 3.794422 4.369860 2.136760 7.980716 3.977366 3.379125 4.563216 5.217254 5.127850 2.602844 1.102215 6.690030 6.260609 6.181158 5.051685 4.024407 5.216049 5.036504 3.679444 2.758946 2.538864 1.786934 1.777129 0.000000 4.622834 4.743707 5.821327 2.688453 4.959287 4.982595 3.388853 2.149672 3.902837 6.395118 6.540122 2.172595 1.088428 3.433981 4.628765 6.038267 2.469990 4.990406 6.161635 7.483514 6.277486 7.455321 6.053417 6.965404 0.000000 4.474944 7.046033 6.834445 2.685336 5.767360 6.461658 3.397677 3.909100 2.148986 7.854946 6.582722 2.174571 3.431836 1.087800 5.902789 6.416071 5.001544 2.497340 8.231894 8.758425 7.604183 7.377712 5.595558 6.841771 4.334635 0.000000 6.077832 7.724577 7.975664 1.011050 7.110674 7.491887 4.731730 4.482953 3.998052 8.712582 8.079096 2.066634 3.305306 2.622489 7.047667 7.988677 5.428067 4.732948 8.856322 9.740387 8.331134 9.018684 7.264490 8.261504 3.635230 2.452826 0.000000 6.121434 7.020768 7.667706 1.011402 6.873013 7.048560 4.730357 4.001222 4.479967 8.250686 8.073215 2.066418 2.619143 3.310225 6.669598 7.874729 4.712478 5.438899 8.193246 9.332570 7.906950 9.049366 7.410468 8.310935 2.449302 3.638293 1.665396 0.000000 1.3985826 0.3503781 0.3278659 -9.95640 -9.94514 -9.93492 -9.92384 -9.92195 -9.89446 -9.89375 -9.89286 -9.89250 -0.97979 -0.96112 -0.84996 -0.83436 -0.76241 -0.69146 -0.67562 -0.65349 -0.63973 -0.61345 -0.55733 -0.53583 -0.49593 -0.48691 -0.46440 -0.45641 -0.44351 -0.42790 -0.41055 -0.40283 -0.39344 -0.37975 -0.37342 -0.36234 -0.36115 -0.35084 -0.34764 -0.33703 -0.33024 -0.32535 -0.30893 -0.29442 -0.27945 -0.23579 -0.22229 -0.20122 -0.19843 -0.15610 -0.03053 -0.02554 -0.00318 0.06532 0.07583 0.08562 0.09722 0.10057 0.11115 0.11729 0.12013 0.12581 0.12951 0.14481 0.15652 0.16239 0.16291 0.16418 0.17563 0.17977 0.18372 0.18953 0.20252 0.22028 0.22664 0.23786 0.24363 0.26304 0.27760 0.28802 0.29253 0.30082 0.30552 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78494 -18.72673 -14.03065 -13.99539 -9.99192 -9.95640 -9.94514 -9.93492 -9.92384 -9.92195 -9.89446 -9.89375 -9.89286 -9.89250 -0.97979 -0.96112 -0.84996 -0.83436 -0.76241 -0.69146 -0.67562 -0.65349 -0.63973 -0.61345 -0.55733 -0.53583 -0.49593 -0.48691 -0.46440 -0.45641 -0.44351 -0.42790 -0.41055 -0.40283 -0.39344 -0.37975 -0.37342 -0.36234 -0.36115 -0.35084 -0.34764 -0.33703 -0.33024 -0.32535 -0.30893 -0.29442 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85941 0.93755 0.90561 1.07545 1.17000 1.21165 0.26325 0.33344 0.39936 1.13242 0.85928 0.96655 0.84205 1.16798 1.14763 1.09984 0.41843 0.38624 0.24407 1.15920 0.83113 0.82357 0.66725 1.06668 1.05238 0.95530 0.25902 0.20916 0.08765 1.15922 0.83114 0.82947 0.79267 1.03430 1.09201 0.98400 0.32630 0.39400 0.19275 1.17436 0.81405 0.74646 0.66510 0.87847 0.82981 0.90541 0.15469 0.12757 0.14234 1.17447 0.81410 0.79146 0.22563 0.81127 0.81385 0.89041 0.11328 0.08717 0.06428 1.17439 0.81406 0.77316 0.27717 0.77845 0.86325 0.92137 0.00037 0.10059 -0.07794 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-3223.1857 -664.5396 -670.8561 -100.4960 -135.2621 -277.8212 -94.2397 -116.7252 -60.2962 -631.0663 -599.8596 -250.7399 -60.0293 -67.0122 -98.6894 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 0 0 180.11919999999992 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546019 0.000000 3.090369 2.334278 0.000000 5.667925 7.024626 7.468854 0.000000 1.467251 2.437049 2.518592 6.549530 0.000000 2.555548 1.275899 1.384324 6.892763 1.547555 0.000000 1.423458 3.887768 3.842349 4.248608 2.471414 3.217279 0.000000 2.514933 3.436792 4.108587 3.752403 2.914462 3.245258 1.414177 0.000000 2.394942 5.268419 4.924929 3.742608 3.733986 4.527218 1.413517 2.448991 0.000000 4.492650 2.793814 1.473504 8.186557 3.879273 2.462182 5.036274 5.043770 6.090180 0.000000 3.048449 3.702704 1.473216 7.822738 2.966935 2.534743 4.022500 4.728006 4.791503 2.499466 0.000000 4.267355 5.836088 6.185866 1.401063 5.174173 5.591262 2.847547 2.470616 2.461800 7.020683 6.508673 0.000000 3.780214 4.604816 5.339649 2.457821 4.324362 4.569570 2.441634 1.412404 2.816569 6.107472 5.940892 1.421967 0.000000 3.702476 6.091558 5.986704 2.457401 4.912819 5.550711 2.445836 2.830255 1.406626 6.991796 5.988323 1.426079 2.443859 0.000000 2.129533 2.477378 3.393296 6.390253 1.104766 2.138815 2.697542 2.758885 4.010858 4.600827 4.044006 5.076800 4.092474 5.021644 0.000000 2.040758 3.138677 2.835148 7.517259 1.104117 2.190360 3.330704 3.972600 4.416185 4.219072 2.940924 6.127043 5.371130 5.705400 1.800052 0.000000 2.808925 2.519381 3.726496 4.622157 2.622148 2.654557 2.194551 1.094748 3.450644 4.543443 4.638461 3.451375 2.166246 3.924654 2.288614 3.713423 0.000000 2.569777 5.867930 5.172843 4.634265 4.029369 4.948684 2.166522 3.433559 1.094833 6.416112 4.726050 3.458037 3.911267 2.180289 4.467610 4.470154 4.348849 0.000000 4.844829 2.282230 2.098646 8.133965 4.040510 2.496056 5.237540 4.955584 6.412854 1.100405 3.419352 7.028070 5.954810 7.208075 4.523290 4.511133 4.266792 6.890022 0.000000 5.208070 3.549978 2.129916 9.259443 4.506311 3.193264 5.935783 6.051726 6.970381 1.107031 2.768120 8.067828 7.171418 7.956711 5.268793 4.601187 5.531814 7.184058 1.801590 0.000000 4.830781 3.557993 2.128842 7.935679 4.518008 3.192975 5.174490 5.187829 6.051660 1.106568 2.796444 6.859020 6.079470 6.826864 5.280171 4.958715 4.849297 6.378921 1.803026 1.798160 0.000000 3.883965 4.280403 2.134491 8.913079 3.601140 3.190886 5.009155 5.733304 5.776660 2.858329 1.108556 7.584973 6.993937 7.025792 4.650472 3.261446 5.560511 5.609524 3.808592 2.681904 3.301431 0.000000 2.228111 3.945070 2.128974 7.339034 2.493314 2.673819 3.351454 4.307525 4.010030 3.431834 1.098585 5.984700 5.539697 5.309700 3.592475 2.400269 4.387652 3.818544 4.218784 3.806377 3.726079 1.807999 0.000000 3.620657 4.376887 2.117141 7.727471 3.832747 3.304072 4.328578 5.030330 4.876058 2.693444 1.106411 6.497283 6.074590 5.944335 4.890334 3.954513 5.075546 4.783734 3.709560 3.007280 2.533032 1.793005 1.778240 0.000000 4.675245 4.778243 5.860090 2.699738 4.975986 5.021540 3.430585 2.167931 3.913416 6.444537 6.653869 2.184227 1.096899 3.442195 4.606687 6.056583 2.474866 5.008062 6.115577 7.527279 6.422643 7.689055 6.369739 6.796635 0.000000 4.563154 7.154932 6.887601 2.698933 5.869305 6.552264 3.436050 3.927190 2.168416 7.888756 6.732063 2.188967 3.442215 1.096975 6.025238 6.578605 5.021614 2.507348 8.176355 8.825747 7.649065 7.743274 6.012600 6.592034 4.356029 0.000000 6.231195 7.902367 8.165569 1.014938 7.249818 7.670784 4.847363 4.575622 4.072388 8.917739 8.376523 2.109891 3.378741 2.673992 7.153574 8.161132 5.517306 4.795740 8.947538 9.971724 8.610242 9.461162 7.838111 8.212502 3.711312 2.483871 0.000000 6.266762 7.151260 7.841766 1.014987 6.979720 7.196987 4.848112 4.082156 4.566095 8.444644 8.355212 2.109405 2.677033 3.379385 6.720302 8.000101 4.777324 5.526362 8.266669 9.540280 8.203863 9.447144 7.953521 8.283052 2.487685 3.710742 1.743024 0.000000 1.3558410 0.3412079 0.3193466 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5816 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.53D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.291867422242 -648.255433363328 0.036434058914 -648.459007774973 -0.203574411645 -648.454634099828 0.004373675145 -648.540675951180 -0.086041851351 -648.561899251437 -0.021223300257 -648.562797693706 -0.000898442270 -648.562970680240 -0.000172986534 -648.562980981099 -0.000010300858 -648.562996552397 -0.000015571298 -648.562997038463 -0.000000486066 -648.562997037440 0.000000001022 -648.562997276941 -0.000000239501 -648.562997293676 -0.000000016735 -648.562997293955 -0.000000000279 -648.562997294035 -0.000000000080 -648.562997294039 -0.000000000004 -648.562997294045 -0.000000000006 -648.562997294 18 6.459670253157e+02 -3.282307565325e+03 1.103536602928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19793393e-01 -1.28405251e+00 -3.65511523e-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 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000030179 -0.001184643 -0.012443629 -0.011099846 0.032211526 0.060806839 0.002076355 -0.013603763 -0.004390313 0.011326602 -0.002630312 -0.000897363 0.007270560 0.003540493 -0.009914792 0.013884162 -0.016915204 -0.039014475 0.001649605 -0.005629647 -0.012226157 0.007940512 0.007254661 0.005249609 -0.000551869 -0.000964826 0.001769244 -0.003085810 0.007654361 0.004894080 -0.004299475 0.001404374 -0.005902482 -0.018001512 -0.001753623 0.005871269 -0.005622109 -0.002041100 0.001624659 -0.004653286 -0.002643053 0.000047781 0.003793423 -0.000892170 0.003474266 0.002697064 0.002995907 0.005523363 0.000945225 0.000410641 0.000590232 0.002261790 0.000037590 -0.003255401 -0.001434061 -0.001119805 -0.006900772 0.002591431 -0.000863509 -0.002258201 -0.000653423 -0.003426921 -0.001225888 0.003428839 -0.000211642 -0.002636726 0.004318214 0.002303250 0.003427975 0.001386447 0.000068526 0.003646129 -0.002323932 0.000741386 0.004716827 -0.004300948 -0.003112763 -0.002871010 -0.006656498 -0.006000899 -0.008777816 -0.002917638 0.004371167 0.011072751 0.060806839 0.010374888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.575385730581 -648.575421622156 -0.000035891575 -648.575514838391 -0.000093216235 -648.575507698118 0.000007140273 -648.575515999330 -0.000008301212 -648.575516055661 -0.000000056330 -648.575516194177 -0.000000138516 -648.575516199450 -0.000000005273 -648.575516199683 -0.000000000232 -648.575516199728 -0.000000000045 -648.575516199731 -0.000000000003 -648.575516200 11 6.454085250283e+02 -3.261366757022e+03 1.093485651574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784767 -18.728284 -14.036972 -13.998065 -9.995363 -9.956632 -9.944520 -9.939744 -9.928725 -9.922088 -9.895007 -9.894678 -9.893017 -9.892409 -0.959394 -0.937516 -0.852707 -0.829690 -0.752387 -0.685298 -0.667000 -0.655650 -0.641876 -0.612887 -0.552685 -0.534212 -0.494459 -0.481436 -0.469385 -0.460352 -0.440601 -0.429412 -0.412173 -0.399423 -0.389705 -0.373361 -0.369084 -0.360551 -0.359136 -0.350420 -0.345311 -0.335561 -0.331143 -0.317740 -0.304492 -0.294534 -0.277029 -0.232825 -0.215645 -0.204139 -0.197053 -0.151887 -0.034993 -0.026918 0.000966 0.060242 0.074835 0.077873 0.095072 0.100857 0.109417 0.112427 0.115935 0.120217 0.133125 0.144153 0.156694 0.162604 0.165109 0.168428 0.175942 0.179449 0.180821 0.193584 0.197252 0.217428 0.222912 0.227504 0.234183 0.257814 0.274155 0.278789 0.284486 0.296942 0.303173 0.307589 0.314735 0.317092 0.329825 0.339809 0.346686 0.359534 0.368341 0.372057 0.382839 0.396873 0.402119 0.419240 0.420926 0.434452 0.437958 0.441985 0.448843 0.455740 0.473249 0.488328 0.494476 0.505324 0.515572 0.540164 0.542823 0.630059 0.635360 0.644540 0.651568 0.656885 0.665078 0.689291 0.709870 0.752906 0.763562 0.799326 0.814378 0.843016 0.871619 0.875887 0.897474 0.908460 0.931182 0.934217 0.956203 0.970745 0.985610 1.002392 1.019986 1.039118 1.059059 1.072287 1.100754 1.104452 1.137240 1.151545 1.158197 1.181029 1.231367 1.253986 1.263519 1.315158 1.356626 1.410237 1.421971 1.490410 1.700215 1.826575 22.278028 22.424074 22.528302 22.541318 22.575709 22.585304 22.588993 22.638424 22.712914 22.788182 31.480430 31.501651 41.569136 41.576999 29.116464 29.117842 22.047225 22.047377 15.957888 15.957292 15.957188 15.958018 15.957522 15.957361 15.954957 15.955432 15.954980 15.955063 2.457920 2.487952 2.113753 1.841518 1.610220 1.636183 1.596857 1.550909 1.781014 1.648962 1.404635 1.695821 1.543821 1.303400 1.343751 1.512613 1.341540 1.202957 1.270113 1.573157 1.287132 1.360162 1.348644 1.083912 1.222101 1.639693 1.462227 1.141883 1.689409 1.586655 1.659526 1.536545 1.942882 1.785931 1.135494 1.968126 2.323187 1.719048 2.059563 1.453994 1.704959 1.441410 1.372786 1.799896 1.461605 1.405319 1.441841 1.210666 1.359968 1.671027 1.318182 0.895056 1.636953 1.309624 1.343294 1.151143 1.168148 1.550118 1.341637 1.573438 1.599287 1.508898 1.411783 1.515304 1.448571 1.416520 1.545178 1.634405 1.506291 1.493875 1.381419 1.351028 1.401137 1.865304 2.067823 1.381100 1.689135 1.528348 1.827263 1.899829 1.673529 1.690376 1.608317 2.299300 1.944098 2.140517 2.389625 2.337426 2.541563 2.060730 2.312345 2.122598 1.807676 2.132241 1.911908 2.308260 1.852681 2.724593 3.046286 2.494462 2.346777 2.008449 2.156233 2.350991 2.554408 2.236315 2.594589 2.728328 2.801245 2.896344 2.672531 2.706662 2.954955 3.113014 2.945177 2.965270 2.892698 2.921268 2.712455 2.839686 2.692071 2.911494 2.824426 3.011014 2.621411 2.553438 2.617509 2.704006 2.659846 2.680129 2.907198 2.787830 2.714650 2.771866 2.746652 3.733877 3.643351 3.065494 5.189315 5.396371 57.410600 57.404925 57.390949 57.405986 57.392677 57.391609 57.406760 57.391765 57.397320 57.382106 80.072987 80.070965 105.844356 105.840742 6.454085250283D+02 PT2065.300S 2017-12-17T09:03:21.000+01:00 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 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.287973 -0.264482 -0.111334 -0.635851 -0.438264 0.214064 0.375149 -0.333068 -0.394296 -0.629281 -0.645371 0.381890 -0.400952 -0.361092 0.250063 0.230445 0.289238 0.252483 0.279609 0.228079 0.231169 0.228406 0.295705 0.229323 0.228950 0.227989 0.278586 0.280818 0.00000 -9.95663 -9.94452 -9.93974 -9.92873 -9.92209 -9.89501 -9.89468 -9.89302 -9.89241 -0.95939 -0.93752 -0.85271 -0.82969 -0.75239 -0.68530 -0.66700 -0.65565 -0.64188 -0.61289 -0.55268 -0.53421 -0.49446 -0.48144 -0.46939 -0.46035 -0.44060 -0.42941 -0.41217 -0.39942 -0.38971 -0.37336 -0.36908 -0.36055 -0.35914 -0.35042 -0.34531 -0.33556 -0.33114 -0.31774 -0.30449 -0.29453 -0.27703 -0.23282 -0.21564 -0.20414 -0.19705 -0.15189 -0.03499 -0.02692 0.00097 0.06024 0.07484 0.07787 0.09507 0.10086 0.10942 0.11243 0.11593 0.12022 0.13312 0.14415 0.15669 0.16260 0.16511 0.16843 0.17594 0.17945 0.18082 0.19358 0.19725 0.21743 0.22291 0.22750 0.23418 0.25781 0.27416 0.27879 0.28449 0.29694 0.30317 0.30759 0.31474 0.31709 0.32983 0.33981 0.34669 0.35953 0.36834 0.37206 0.38284 0.39687 0.40212 0.41924 0.42093 0.43445 0.43796 0.44198 0.44884 0.45574 0.47325 0.48833 0.49448 0.50532 0.51557 0.54016 0.54282 0.63006 0.63536 0.64454 0.65157 0.65689 0.66508 0.68929 0.70987 0.75291 0.76356 0.79933 0.81438 0.84302 0.87162 0.87589 0.89747 0.90846 0.93118 0.93422 0.95620 0.97074 0.98561 1.00239 1.01999 1.03912 1.05906 1.07229 1.10075 1.10445 1.13724 1.15154 1.15820 1.18103 1.23137 1.25399 1.26352 1.31516 1.35663 1.41024 1.42197 1.49041 1.70022 1.82657 22.27803 22.42407 22.52830 22.54132 22.57571 22.58530 22.58899 22.63842 22.71291 22.78818 31.48043 31.50165 41.56914 41.57700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78477 -18.72828 -14.03697 -13.99807 -9.99536 -9.95663 -9.94452 -9.93974 -9.92873 -9.92209 -9.89501 -9.89468 -9.89302 -9.89241 -0.95939 -0.93752 -0.85271 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0.49650 0.20361 0.49626 0.20162 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 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.292553 -0.299049 -0.101765 -0.703823 -0.463742 0.231872 0.365382 -0.320885 -0.376419 -0.611502 -0.633161 0.497993 -0.432149 -0.393592 0.253726 0.239596 0.283253 0.241255 0.281181 0.222478 0.227858 0.223407 0.297015 0.229141 0.216801 0.215669 0.299890 0.302123 0.00000 -7.23717729e-02 -1.06147104e+00 -4.37656515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1840 -2.6980 -1.1124 2.9241 -58.0007 -86.2329 -83.8775 2.5771 -9.0403 -4.2536 18.0364 -10.1959 -7.8405 2.5771 -9.0403 -4.2536 -60.3039 -119.8014 -20.2069 -19.6350 -84.6380 8.9228 -30.5074 -55.0891 -26.0165 -21.3876 -2851.9205 -697.5546 -689.4912 -134.5943 -174.4305 -318.1421 -90.9831 -112.9185 -58.1919 -679.4162 -617.7817 -263.8503 -42.6229 -54.0533 -117.6048 0 -648.5755162 6.211E-9 3.827E-5 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0.000012082 0.000005429 -0.000011443 -0.000008836 -0.000003216 -0.000003712 -0.000005396 0.000009446 0.000001938 -0.000017167 0.000005058 0.000001199 0.000001116 0.000011651 180.11919999999992 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000235547 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31346.inp" -scrdir="/scratch/" chk=000235547-Freq.chk nprocshared=4 mem=3GB #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 000235547 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 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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| 0.000214 0.000050 0.023677 0.006080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.8970606199 168 392 168 52 52 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 28 28 28 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 0 0 180.11919999999992 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546019 0.000000 3.090369 2.334278 0.000000 5.667925 7.024626 7.468853 0.000000 1.467251 2.437048 2.518592 6.549530 0.000000 2.555548 1.275899 1.384324 6.892762 1.547555 0.000000 1.423457 3.887768 3.842349 4.248608 2.471414 3.217279 0.000000 2.514933 3.436792 4.108588 3.752402 2.914462 3.245259 1.414177 0.000000 2.394942 5.268419 4.924930 3.742608 3.733986 4.527218 1.413517 2.448991 0.000000 4.492650 2.793815 1.473504 8.186558 3.879273 2.462182 5.036274 5.043771 6.090181 0.000000 3.048449 3.702704 1.473216 7.822738 2.966935 2.534743 4.022500 4.728006 4.791503 2.499467 0.000000 4.267354 5.836088 6.185866 1.401063 5.174172 5.591262 2.847547 2.470615 2.461800 7.020683 6.508673 0.000000 3.780214 4.604816 5.339649 2.457821 4.324361 4.569570 2.441635 1.412403 2.816569 6.107472 5.940892 1.421967 0.000000 3.702476 6.091558 5.986704 2.457401 4.912820 5.550712 2.445836 2.830255 1.406626 6.991797 5.988323 1.426079 2.443860 0.000000 2.129533 2.477378 3.393295 6.390253 1.104766 2.138815 2.697542 2.758886 4.010858 4.600827 4.044006 5.076800 4.092474 5.021645 0.000000 2.040758 3.138677 2.835147 7.517259 1.104117 2.190359 3.330704 3.972601 4.416185 4.219072 2.940924 6.127043 5.371129 5.705400 1.800052 0.000000 2.808925 2.519380 3.726496 4.622157 2.622148 2.654557 2.194552 1.094749 3.450645 4.543443 4.638461 3.451376 2.166246 3.924655 2.288615 3.713423 0.000000 2.569777 5.867930 5.172843 4.634266 4.029370 4.948684 2.166522 3.433559 1.094833 6.416112 4.726049 3.458037 3.911268 2.180290 4.467611 4.470154 4.348849 0.000000 4.844829 2.282231 2.098646 8.133965 4.040510 2.496056 5.237540 4.955585 6.412854 1.100404 3.419351 7.028070 5.954810 7.208075 4.523290 4.511133 4.266792 6.890022 0.000000 5.208069 3.549978 2.129916 9.259442 4.506311 3.193264 5.935782 6.051726 6.970381 1.107030 2.768119 8.067828 7.171417 7.956711 5.268792 4.601186 5.531813 7.184057 1.801589 0.000000 4.830782 3.557993 2.128843 7.935679 4.518008 3.192976 5.174490 5.187829 6.051661 1.106569 2.796445 6.859020 6.079470 6.826864 5.280171 4.958715 4.849297 6.378921 1.803026 1.798160 0.000000 3.883965 4.280403 2.134491 8.913079 3.601141 3.190887 5.009155 5.733305 5.776661 2.858330 1.108557 7.584973 6.993937 7.025793 4.650472 3.261446 5.560511 5.609524 3.808592 2.681903 3.301432 0.000000 2.228111 3.945070 2.128974 7.339034 2.493314 2.673819 3.351454 4.307525 4.010030 3.431835 1.098586 5.984700 5.539697 5.309700 3.592475 2.400269 4.387652 3.818544 4.218784 3.806377 3.726080 1.808000 0.000000 3.620657 4.376887 2.117141 7.727471 3.832747 3.304072 4.328578 5.030330 4.876059 2.693444 1.106410 6.497283 6.074590 5.944335 4.890334 3.954513 5.075545 4.783734 3.709559 3.007280 2.533032 1.793006 1.778241 0.000000 4.675244 4.778243 5.860090 2.699737 4.975986 5.021540 3.430585 2.167931 3.913416 6.444538 6.653869 2.184227 1.096899 3.442195 4.606687 6.056583 2.474866 5.008063 6.115577 7.527279 6.422643 7.689055 6.369739 6.796634 0.000000 4.563154 7.154932 6.887601 2.698933 5.869306 6.552264 3.436051 3.927190 2.168416 7.888757 6.732063 2.188967 3.442216 1.096975 6.025238 6.578606 5.021614 2.507348 8.176355 8.825747 7.649065 7.743275 6.012600 6.592034 4.356029 0.000000 6.231195 7.902367 8.165570 1.014939 7.249818 7.670785 4.847364 4.575622 4.072388 8.917740 8.376523 2.109892 3.378742 2.673993 7.153575 8.161133 5.517307 4.795741 8.947539 9.971724 8.610242 9.461163 7.838112 8.212502 3.711313 2.483871 0.000000 6.266761 7.151259 7.841766 1.014987 6.979720 7.196987 4.848112 4.082155 4.566095 8.444644 8.355211 2.109404 2.677033 3.379385 6.720302 8.000101 4.777324 5.526362 8.266669 9.540279 8.203862 9.447144 7.953521 8.283052 2.487685 3.710742 1.743024 0.000000 C10H14N2O2 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 0 0 180.11919999999992 AuxInfo=1/0/N:10,11,13,14,8,9,5,12,7,6,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s1;s7;s7;s3;s3;s4;s8s12;s9s12;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3558410 0.3412079 0.3193466 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= 6328 NPrTT= 32214 LenC2= 5816 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.53D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.306551881637 -648.226226939677 0.080324941960 -648.462661486105 -0.236434546428 -648.456491411263 0.006170074842 -648.534659251417 -0.078167840153 -648.574482940982 -0.039823689565 -648.575292080791 -0.000809139809 -648.575480277258 -0.000188196467 -648.575496233039 -0.000015955781 -648.575499361090 -0.000003128052 -648.575466364831 0.000032996260 -648.575466444361 -0.000000079530 -648.575466526766 -0.000000082405 -648.575466672487 -0.000000145721 -648.575466698390 -0.000000025903 -648.575466699315 -0.000000000926 -648.575466699402 -0.000000000086 -648.575466699401 0.000000000000 -648.575466699 18 6.454088119706e+02 -3.261367320421e+03 1.093485981131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.81D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 8.20D+01 2.16D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.50D-01 8.72D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.70D-04 1.97D-03. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.05D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.01D-12 8.90D-08. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.07D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.063 -10.299 126.897 11.622 7.723 92.147 273.794 -29.379 273.311 35.684 32.720 157.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.300S 2017-12-17T09:08:24.000+01:00 -18.78475 -18.72828 -14.03696 -13.99806 -9.99535 -9.95663 -9.94450 -9.93974 -9.92873 -9.92209 -9.89500 -9.89468 -9.89301 -9.89241 -0.95939 -0.93751 -0.85270 -0.82969 -0.75238 -0.68530 -0.66700 -0.65565 -0.64187 -0.61289 -0.55268 -0.53421 -0.49446 -0.48143 -0.46938 -0.46035 -0.44060 -0.42941 -0.41217 -0.39942 -0.38970 -0.37336 -0.36908 -0.36055 -0.35914 -0.35042 -0.34531 -0.33556 -0.33114 -0.31774 -0.30449 -0.29453 -0.27702 -0.23282 -0.21565 -0.20413 -0.19705 -0.15188 -0.03499 -0.02691 0.00097 0.06025 0.07485 0.07789 0.09507 0.10086 0.10944 0.11243 0.11595 0.12023 0.13314 0.14419 0.15670 0.16260 0.16511 0.16843 0.17597 0.17945 0.18087 0.19361 0.19724 0.21744 0.22293 0.22751 0.23420 0.25782 0.27417 0.27879 0.28453 0.29697 0.30313 0.30762 0.31474 0.31711 0.32982 0.33983 0.34671 0.35962 0.36832 0.37209 0.38280 0.39688 0.40219 0.41925 0.42100 0.43449 0.43797 0.44198 0.44886 0.45574 0.47324 0.48840 0.49456 0.50533 0.51558 0.54021 0.54280 0.63008 0.63540 0.64455 0.65157 0.65681 0.66507 0.68930 0.70989 0.75289 0.76359 0.79934 0.81438 0.84303 0.87172 0.87591 0.89747 0.90847 0.93117 0.93420 0.95621 0.97076 0.98563 1.00238 1.01997 1.03913 1.05908 1.07226 1.10075 1.10445 1.13724 1.15155 1.15819 1.18100 1.23134 1.25396 1.26351 1.31516 1.35662 1.41027 1.42197 1.49043 1.70022 1.82662 22.27804 22.42408 22.52830 22.54132 22.57571 22.58530 22.58900 22.63843 22.71292 22.78819 31.48044 31.50166 41.56914 41.57701 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 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.292687 -0.299128 -0.101882 -0.703741 -0.463884 0.232155 0.365775 -0.321217 -0.376297 -0.611442 -0.633201 0.497815 -0.432091 -0.393502 0.253750 0.239635 0.283279 0.241259 0.281136 0.222467 0.227823 0.223405 0.297031 0.229139 0.216770 0.215632 0.299885 0.302114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.292687 -0.299128 -0.101882 -0.101743 0.029501 0.232155 0.365775 -0.037939 -0.135038 0.119984 0.116375 0.497815 -0.215320 -0.177869 0.00000 2.99975670e-01 6.29924853e-01 9.14509283e-01 1.69063348e+02 -1.02992870e+01 1.26897284e+02 1.16224909e+01 7.72271695e+00 9.21470874e+01 -7.0387 -4.0601 -0.0003 0.0001 0.0002 8.9655 25.0551 50.5373 71.8714 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 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|A|A|A|A|A|A 25.0512 50.5365 71.8633 99.8631 123.9916 134.4272 148.6998 199.8670 221.5912 263.6805 291.6089 311.3321 333.9582 357.2218 363.5216 384.7491 410.2401 416.6167 460.7889 511.8542 520.5991 545.8096 633.5161 673.9396 709.5916 711.0518 731.4368 803.8981 820.0458 823.9879 927.4743 942.0161 951.3498 987.7363 997.2191 1000.8398 1019.0683 1057.8213 1093.4790 1127.3578 1145.1437 1163.8313 1183.7519 1199.6247 1238.1958 1247.1123 1305.0987 1320.4732 1340.3836 1384.5733 1395.4060 1411.1057 1437.3931 1441.1218 1459.7438 1468.1193 1484.3209 1492.2298 1504.1153 1509.6994 1587.9929 1591.2432 1632.5923 1646.2499 2962.1483 2971.5388 3014.3252 3037.8139 3047.1385 3083.8642 3119.3084 3121.5755 3124.1651 3127.2764 3152.8239 3159.9937 3573.3858 3713.8340 4.3694 3.9002 4.0941 3.7426 1.3198 2.8795 1.1291 4.0685 4.9191 2.8678 1.2020 2.8615 1.0534 6.9915 3.0481 2.6588 3.9998 2.8917 3.2815 2.7277 4.3320 4.5287 6.7710 6.2426 3.3909 4.3106 5.0427 1.2787 1.7997 4.9029 1.3595 1.3303 3.6065 4.4079 2.5814 2.1194 1.4546 1.4083 1.2231 1.2343 1.3875 2.0407 1.5690 1.7416 3.9181 1.3400 2.1503 1.6373 1.2589 6.0764 2.8244 1.1914 3.0053 1.1998 1.0818 1.0549 1.0776 1.1219 1.1786 2.7862 6.5214 5.9404 1.6602 2.3778 1.0390 1.0360 1.0572 1.0988 1.1017 1.1072 1.0977 1.0891 1.0885 1.0968 1.0956 1.0955 1.0447 1.1041 0.0016 0.0059 0.0125 0.0220 0.0120 0.0307 0.0147 0.0958 0.1423 0.1175 0.0602 0.1634 0.0692 0.5256 0.2373 0.2319 0.3966 0.2957 0.4105 0.4211 0.6917 0.7949 1.6011 1.6705 1.0060 1.2841 1.5895 0.4869 0.7131 1.9613 0.6890 0.6956 1.9232 2.5338 1.5125 1.2508 0.8900 0.9284 0.8617 0.9243 1.0720 1.6286 1.2954 1.4767 3.5392 1.2279 2.1579 1.6820 1.3326 6.8632 3.2403 1.3977 3.6583 1.4682 1.3582 1.3397 1.3988 1.4719 1.5709 3.7415 9.6891 8.8621 2.6072 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