Gaussian 09 GINC-KIMIK2020 CBGUSER 000230484 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.1076609999999 0 1 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25989.inp" -scrdir="/scratch/" chk=000230484.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230484 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 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 4 5 8 19 20 6 7 9 17 10 18 12 13 11 21 11 22 23 14 24 15 25 16 26 16 27 28 1.698 1.4818 1.7452 1.8277 1.384 1.0257 1.0231 1.3942 1.3949 1.4004 1.0956 1.4002 1.0937 1.4052 1.4008 1.3988 1.0884 1.3993 1.0884 1.0901 1.3949 1.0864 1.3971 1.0957 1.4001 1.0895 1.3991 1.0905 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 19 1 1 6 5 5 9 5 5 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 19 20 20 6 7 7 9 17 17 10 18 18 12 13 13 11 21 21 11 22 22 10 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 114.3962 103.6083 97.9917 113.5169 120.261 104.7882 118.9251 117.1242 118.3261 109.3332 119.9422 118.3997 121.6376 119.0523 121.4882 119.4588 119.0019 121.8607 119.1373 113.9368 123.7588 122.1928 119.9597 119.9593 120.0809 119.9906 119.9739 120.0353 120.3579 119.8417 119.8004 118.4524 119.7953 121.7433 118.0769 121.5438 120.3792 120.3872 119.6828 119.93 120.7896 119.2933 119.9167 120.0989 119.9364 119.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 2 2 13 13 2 2 12 12 6 6 21 21 7 7 22 22 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 19 20 19 20 19 20 6 7 6 7 6 7 12 13 9 17 9 17 10 18 10 18 11 21 11 21 11 22 11 22 14 24 14 24 15 25 15 25 10 23 10 23 9 23 9 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 44.3647 -79.7317 172.8598 94.1486 -40.1735 -30.5189 -164.841 -163.6205 62.0574 -19.5478 162.0716 104.841 -73.5396 -125.9747 55.6446 137.2318 -46.5404 -178.3497 1.9513 -0.0228 -179.7218 178.3504 -1.8128 -0.0014 179.8354 0.0879 179.9471 179.7931 -0.3477 -0.0395 -179.8864 -179.8808 0.2724 176.1879 -2.7369 -0.1064 -179.0311 -176.1785 3.9022 -0.253 179.8276 -0.1299 179.8275 -179.9888 -0.0315 0.1054 -179.852 179.9522 -0.0052 0.4577 -179.5915 179.3604 -0.6888 0.2663 -179.9461 -179.8134 -0.0258 -0.4485 179.7781 179.6008 -0.1726 0.0769 179.8503 -179.7094 0.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 7750 NPrTT= 39152 LenC2= 6948 LenP2D= 22546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00797 0.01484 0.01628 0.01892 0.02033 0.02051 0.02083 0.02090 0.02092 0.02093 0.02095 0.02097 0.02102 0.02104 0.02110 0.02116 0.02119 0.02122 0.02127 0.02128 0.02156 0.02283 0.07712 0.10395 0.11165 0.14836 0.15974 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16017 0.16024 0.16264 0.17862 0.20226 0.21999 0.22002 0.22005 0.22103 0.23522 0.23745 0.24163 0.24516 0.25101 0.28829 0.29941 0.33805 0.34193 0.34324 0.34401 0.34767 0.34812 0.34892 0.34996 0.35029 0.35156 0.35259 0.41570 0.41648 0.42107 0.42180 0.43383 0.43769 0.45383 0.45641 0.45745 0.45774 0.45932 0.46324 0.46364 0.48032 0.53015 0.61537 RFO step: Lambda=-3.71915476D-07. 1 2 3 0.00212492 0.00000705 0.00000000 0.00002757 0.00002752 0.00002752 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 R29 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.35905 3.02222 3.25176 3.49594 2.68126 1.92709 1.92668 2.67284 2.67652 2.66958 2.06604 2.66842 2.07030 2.67171 2.67616 2.67250 2.06961 2.67301 2.06950 2.07049 2.66869 2.06832 2.67118 2.06837 2.67428 2.07085 2.67258 2.07094 2.06985 2.00040 1.88157 1.69027 1.91865 2.10193 1.84906 2.14548 2.06163 2.13834 2.05416 2.11862 2.05620 2.10684 2.08276 2.08885 2.11152 2.08680 2.09580 2.10059 2.02689 2.14045 2.11492 2.09932 2.08778 2.09609 2.09487 2.09030 2.09800 2.09576 2.09407 2.09335 2.08275 2.07865 2.12176 2.07117 2.09251 2.11950 2.10029 2.08551 2.09737 2.11031 2.07852 2.09431 2.08684 2.09784 2.09850 0.83510 -1.30728 3.06972 1.87010 -1.00868 -0.32163 3.08277 -2.61848 0.78593 -0.37307 2.82756 1.78856 -1.29400 -2.30636 0.89427 2.47383 -0.71357 -3.08835 0.06425 -0.00749 -3.13807 3.09044 -0.05391 0.00747 -3.13688 0.00458 -3.13862 3.13503 -0.00818 -0.00451 3.14136 3.13985 0.00253 3.09395 -0.04086 -0.00256 -3.13737 -3.10190 0.03940 -0.00838 3.13293 -0.00172 3.13883 3.14149 -0.00114 0.00168 -3.13887 3.13898 -0.00158 0.01046 -3.13505 -3.13808 -0.00041 0.01161 -3.13990 -3.12969 0.00199 -0.00730 3.13834 3.13824 0.00070 -0.00391 3.13363 -3.13550 0.00204 -0.00006 -0.00003 -0.00002 0.00005 -0.00003 -0.00005 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00003 -0.00006 0.00002 0.00006 -0.00014 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00013 -0.00014 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00009 0.00000 0.00006 -0.00002 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00046 -0.00065 0.00026 0.00044 -0.00006 -0.00013 -0.00011 0.00011 -0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00015 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00015 0.00009 0.00018 0.00003 0.00019 -0.00003 -0.00013 0.00001 0.00002 0.00004 -0.00014 0.00002 0.00055 -0.00034 -0.00021 0.00023 0.00064 -0.00019 0.00059 -0.00008 0.00022 -0.00015 0.00005 -0.00014 0.00009 0.00010 -0.00007 -0.00003 0.00049 -0.00052 0.00005 0.00005 -0.00011 0.00005 0.00003 -0.00010 0.00007 -0.00009 0.00007 0.00002 -0.00008 -0.00016 0.00023 0.00007 0.00003 -0.00010 0.00011 -0.00009 -0.00002 -0.00015 0.00003 0.00011 0.00000 0.00002 -0.00002 0.00220 0.00156 0.00181 -0.00034 -0.00255 -0.00066 -0.00287 -0.00047 -0.00267 0.00021 0.00052 0.00010 0.00042 0.00040 0.00072 -0.00119 -0.00108 0.00024 0.00018 -0.00007 -0.00013 -0.00017 -0.00009 0.00014 0.00022 -0.00002 -0.00016 0.00003 -0.00010 -0.00012 0.00000 -0.00020 -0.00007 0.00020 0.00001 0.00012 -0.00007 -0.00016 -0.00053 -0.00003 -0.00040 0.00005 -0.00003 0.00018 0.00010 0.00003 0.00010 -0.00010 -0.00002 -0.00027 -0.00019 -0.00007 0.00001 0.00009 -0.00021 0.00046 0.00016 0.00033 0.00021 0.00024 0.00012 -0.00024 -0.00011 0.00007 0.00019 -0.00014 0.00008 -0.00048 -0.00008 -0.00006 -0.00008 -0.00003 0.00006 0.00003 0.00000 0.00002 0.00007 0.00001 0.00011 -0.00003 0.00005 0.00002 0.00004 0.00001 -0.00001 0.00012 -0.00006 -0.00006 0.00000 -0.00012 0.00006 0.00016 -0.00002 0.00000 -0.00019 0.00023 -0.00005 0.00026 -0.00005 -0.00020 -0.00017 0.00032 -0.00057 0.00027 0.00004 -0.00012 0.00009 -0.00005 -0.00003 0.00008 -0.00007 0.00002 0.00005 0.00027 -0.00030 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00000 0.00009 -0.00010 -0.00003 -0.00008 0.00011 -0.00007 0.00014 -0.00007 0.00001 -0.00007 0.00006 0.00006 -0.00020 0.00014 0.00248 0.00210 0.00229 -0.00173 -0.00186 -0.00182 -0.00194 -0.00178 -0.00191 0.00169 0.00156 0.00138 0.00126 0.00150 0.00138 -0.00151 -0.00158 0.00001 0.00014 0.00012 0.00025 -0.00004 0.00000 -0.00016 -0.00012 -0.00003 0.00015 -0.00016 0.00001 0.00010 -0.00005 0.00006 -0.00009 -0.00031 0.00004 -0.00022 0.00012 0.00004 0.00041 -0.00003 0.00034 -0.00003 0.00012 -0.00021 -0.00005 0.00000 -0.00016 0.00014 -0.00001 0.00064 0.00022 0.00029 -0.00013 -0.00014 0.00040 -0.00051 0.00002 -0.00081 -0.00047 -0.00038 -0.00004 0.00056 0.00021 0.00002 -0.00033 -0.00059 -0.00057 -0.00022 0.00036 -0.00012 -0.00021 -0.00014 0.00018 -0.00003 -0.00005 0.00001 0.00006 0.00004 -0.00004 0.00000 0.00008 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00012 0.00003 0.00007 0.00003 0.00003 0.00000 0.00002 -0.00014 0.00009 -0.00003 0.00081 -0.00039 -0.00042 0.00006 0.00077 -0.00094 0.00067 -0.00004 0.00009 -0.00006 0.00001 -0.00018 0.00017 0.00003 -0.00005 0.00002 0.00076 -0.00083 0.00008 0.00004 -0.00009 0.00005 0.00003 -0.00013 0.00010 -0.00006 0.00002 0.00003 -0.00007 -0.00006 0.00014 0.00004 -0.00005 0.00001 0.00004 0.00005 -0.00009 -0.00014 -0.00003 0.00017 0.00006 -0.00018 0.00012 0.00468 0.00366 0.00410 -0.00206 -0.00442 -0.00247 -0.00483 -0.00223 -0.00459 0.00190 0.00209 0.00148 0.00167 0.00191 0.00210 -0.00269 -0.00266 0.00025 0.00032 0.00006 0.00013 -0.00021 -0.00009 -0.00002 0.00010 -0.00006 -0.00001 -0.00013 -0.00008 -0.00003 -0.00005 -0.00014 -0.00016 -0.00010 0.00005 -0.00010 0.00005 -0.00011 -0.00012 -0.00006 -0.00007 0.00001 0.00010 -0.00003 0.00005 0.00003 -0.00006 0.00005 -0.00004 0.00037 0.00003 0.00022 -0.00012 -0.00005 0.00018 -0.00004 0.00019 -0.00048 -0.00026 -0.00014 0.00008 0.00032 0.00010 0.00009 -0.00014 3.35846 3.02165 3.25154 3.49631 2.68114 1.92688 1.92655 2.67302 2.67649 2.66953 2.06605 2.66848 2.07033 2.67167 2.67615 2.67259 2.06965 2.67302 2.06953 2.07049 2.66866 2.06835 2.67130 2.06840 2.67435 2.07088 2.67261 2.07093 2.06987 2.00026 1.88166 1.69024 1.91945 2.10154 1.84864 2.14555 2.06240 2.13740 2.05483 2.11858 2.05629 2.10678 2.08277 2.08867 2.11169 2.08683 2.09575 2.10061 2.02764 2.13962 2.11499 2.09936 2.08768 2.09614 2.09491 2.09017 2.09810 2.09570 2.09410 2.09339 2.08268 2.07859 2.12189 2.07121 2.09246 2.11952 2.10033 2.08556 2.09728 2.11017 2.07849 2.09449 2.08690 2.09766 2.09862 0.83978 -1.30361 3.07383 1.86804 -1.01310 -0.32410 3.07794 -2.62070 0.78134 -0.37117 2.82964 1.79003 -1.29234 -2.30445 0.89637 2.47114 -0.71623 -3.08810 0.06457 -0.00743 -3.13795 3.09024 -0.05400 0.00745 -3.13678 0.00453 -3.13863 3.13490 -0.00826 -0.00454 3.14131 3.13971 0.00237 3.09386 -0.04081 -0.00265 -3.13732 -3.10201 0.03929 -0.00844 3.13286 -0.00171 3.13893 3.14146 -0.00109 0.00171 -3.13893 3.13902 -0.00161 0.01084 -3.13502 -3.13786 -0.00053 0.01156 -3.13971 -3.12973 0.00218 -0.00778 3.13808 3.13810 0.00078 -0.00359 3.13373 -3.13541 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000029 0.009072 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.329000e-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 R29 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 4 5 8 19 20 6 7 9 17 10 18 12 13 11 21 11 22 23 14 24 15 25 16 26 16 27 28 1.7775 1.5993 1.7208 1.85 1.4189 1.0198 1.0196 1.4144 1.4164 1.4127 1.0933 1.4121 1.0956 1.4138 1.4162 1.4142 1.0952 1.4145 1.0951 1.0957 1.4122 1.0945 1.4135 1.0945 1.4152 1.0958 1.4143 1.0959 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 19 1 1 6 5 5 9 5 5 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 19 20 20 6 7 7 9 17 17 10 18 18 12 13 13 11 21 21 11 22 22 10 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 114.6146 107.806 96.8454 109.9304 120.4317 105.9435 122.9272 118.1224 122.5179 117.6944 121.388 117.8114 120.7129 119.3334 119.6822 120.9813 119.5646 120.0804 120.3547 116.1321 122.6389 121.1758 120.282 119.6208 120.0972 120.0274 119.7654 120.2068 120.0783 119.9815 119.9403 119.3329 119.0982 121.5677 118.6694 119.892 121.4386 120.338 119.491 120.1706 120.9119 119.0904 119.9953 119.5672 120.1972 120.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 2 2 13 13 2 2 12 12 6 6 21 21 7 7 22 22 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 8 19 20 19 20 19 20 6 7 6 7 6 7 12 13 9 17 9 17 10 18 10 18 11 21 11 21 11 22 11 22 14 24 14 24 15 25 15 25 10 23 10 23 9 23 9 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 47.8476 -74.9014 175.8822 107.1488 -57.7934 -18.4282 176.6296 -150.0276 45.0302 -21.3753 162.007 102.4767 -74.141 -132.1446 51.2377 141.7399 -40.8847 -176.9492 3.6814 -0.429 -179.7985 177.0694 -3.0886 0.4278 -179.7302 0.2627 -179.8297 179.6238 -0.4687 -0.2585 179.9867 179.9 0.1451 177.2704 -2.3412 -0.1464 -179.758 -177.7257 2.2576 -0.4799 179.5034 -0.0987 179.8418 179.9942 -0.0654 0.0963 -179.8442 179.85 -0.0905 0.5996 -179.6253 -179.7987 -0.0236 0.6652 -179.9029 -179.3178 0.1141 -0.4183 179.8137 179.8081 0.0402 -0.224 179.5439 -179.6508 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.1076609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.697953 0.000000 1.481752 2.675262 0.000000 1.745166 2.706111 2.702747 0.000000 1.827658 2.662005 2.874960 2.830935 0.000000 2.797786 2.841401 3.818893 3.939074 1.394158 0.000000 2.776931 3.961900 3.568929 3.261813 1.394938 2.435109 0.000000 2.659303 1.384044 3.134959 3.365870 3.995786 4.181997 5.248911 0.000000 4.098996 4.220950 5.054434 5.078507 2.408543 1.400424 2.806160 5.554181 0.000000 4.084354 5.041073 4.868342 4.574572 2.408377 2.805347 1.400177 6.393402 2.427575 0.000000 4.603175 5.141885 5.482479 5.334798 2.775975 2.423672 2.424331 6.517803 1.398759 1.399332 0.000000 3.789947 2.338476 4.475529 4.072820 4.936035 4.956714 6.180445 1.405234 6.236145 7.243830 7.264872 0.000000 3.175904 2.456110 2.964411 4.031425 4.719549 5.029888 5.893016 1.400781 6.411106 7.106001 7.323205 2.456483 0.000000 4.970559 3.622792 5.399456 5.180154 6.264376 6.296689 7.501807 2.405902 7.581277 8.605196 8.637110 1.394944 2.816420 0.000000 4.523201 3.697129 4.245867 5.143412 6.096905 6.354787 7.268960 2.399249 7.725770 8.491005 8.686794 2.807362 1.397134 2.425360 0.000000 5.269684 4.151769 5.308506 5.635614 6.757817 6.898094 7.976062 2.772812 8.240653 9.159004 9.272169 2.425272 2.431177 1.400081 1.399089 0.000000 2.951299 2.371636 3.923534 4.213381 2.177096 1.095626 3.432558 3.563591 2.161193 3.900920 3.413012 4.242974 4.453392 5.528366 5.691067 6.146926 0.000000 2.921739 4.390146 3.483722 3.015229 2.180088 3.433122 1.093731 5.542514 3.899775 2.155933 3.409629 6.511519 6.060430 7.767417 7.396277 8.154796 4.347271 0.000000 2.393743 3.255622 2.899167 1.025736 3.772329 4.889289 4.159284 3.532435 6.072299 5.503139 6.326053 4.191232 3.957501 5.083458 4.888732 5.384787 5.078075 3.748739 0.000000 2.405523 2.860189 3.603022 1.023051 3.117152 4.010833 3.574566 3.543379 5.064120 4.727012 5.361108 3.919731 4.477570 5.075858 5.508277 5.765015 4.239642 3.480252 1.671402 0.000000 4.958151 4.785561 5.896738 5.993839 3.397435 2.160603 3.894573 6.033184 1.088417 3.413209 2.160400 6.590559 6.917222 7.888404 8.162481 8.594238 2.482820 4.988168 6.980444 5.907274 0.000000 4.937274 6.032961 5.612379 5.224677 3.397623 3.893762 2.160541 7.362933 3.412813 1.088421 2.160435 8.219898 8.033467 9.574442 9.416675 10.111799 4.989323 2.476536 6.085959 5.389296 4.310471 0.000000 5.693229 6.185215 6.544016 6.380317 3.866107 3.410776 3.410975 7.557306 2.159271 2.159343 1.090133 8.255941 8.375937 9.628567 9.731950 10.296654 4.310264 4.305475 7.373270 6.358936 2.486756 2.485900 0.000000 4.006275 2.527762 4.983153 4.108956 4.833976 4.731463 6.037201 2.161475 5.891602 6.980442 6.915633 1.086354 3.431050 2.172690 3.893381 3.420181 4.050724 6.447500 4.390136 3.702785 6.189771 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74220 1.22737 0.95327 1.02726 1.02632 0.24615 1.83147 1.83168 1.83157 0.16463 0.16546 0.16509 0.59189 0.57920 0.57924 0.36889 0.23971 0.21179 1.13225 0.85945 0.92436 0.95712 1.00907 1.30140 1.16083 0.25121 0.52310 0.44594 1.13251 0.85918 0.95284 1.00541 1.17541 1.12215 1.10617 0.45393 0.40962 0.38236 1.15927 0.83122 0.81945 0.83499 1.16379 0.93809 1.00106 0.56661 0.25871 0.28624 1.17428 0.81400 0.73762 0.58410 0.90712 0.83356 0.91284 -0.00538 0.22483 -0.04245 1.17438 0.81402 0.75575 0.54854 0.96262 0.75816 0.89962 0.13515 0.19184 0.02682 1.17438 0.81402 0.75646 0.53226 0.91393 0.76911 0.93821 -0.05412 0.20805 0.21599 1.17442 0.81401 0.77469 0.28494 0.75376 0.90020 0.89633 -0.05169 0.02424 0.07396 1.17439 0.81411 0.75636 0.51135 0.91813 0.77337 0.92849 -0.06069 0.23326 0.17347 1.17439 0.81412 0.75697 0.50798 0.94129 0.77197 0.90639 0.12786 0.21322 0.00521 1.17441 0.81412 0.75949 0.51675 0.94067 0.76172 0.91039 0.09302 0.21310 0.03978 1.17435 0.81409 0.75253 0.52837 0.92653 0.85310 0.85643 0.08665 0.19674 0.21668 1.17433 0.81410 0.75211 0.52710 0.92725 0.86352 0.85256 0.02485 0.20256 0.19180 1.17440 0.81415 0.75749 0.50052 0.92063 0.85598 0.84302 0.00715 0.17016 0.15203 1.17440 0.81412 0.75678 0.51598 0.92021 0.85309 0.84449 0.00312 0.14247 0.18194 1.17437 0.81418 0.75419 0.51612 0.93936 0.84778 0.83895 0.15691 0.09866 0.11587 0.51032 0.20477 0.51347 0.21931 0.48664 0.17840 0.49046 0.18597 0.51830 0.24078 0.51827 0.24092 0.51797 0.24445 0.51603 0.22804 0.50444 0.18992 0.51917 0.25010 0.51808 0.24956 0.51950 0.24842 1.1478 -2.5863 2.0876 3.5163 -82.4445 -99.9976 -100.4110 2.8389 5.2393 5.3233 11.8399 -5.7132 -6.1267 2.8389 5.2393 5.3233 -3.2643 -104.0710 40.6427 -23.1655 -17.7236 8.8247 -2.4637 -32.4547 12.4190 22.7038 -4328.5514 -567.0189 -883.5372 -211.1052 -189.5452 -337.8618 -38.6008 -233.5071 16.2549 -962.0409 -930.6896 -232.2106 -34.8864 -82.1501 -73.5061 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 0 221.1076609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.777534 0.000000 1.599288 2.843495 0.000000 1.720757 2.826890 2.719358 0.000000 1.849973 2.714022 2.996213 2.851712 0.000000 2.854572 2.904399 3.951756 4.029375 1.414408 0.000000 2.805964 4.037642 3.681681 3.257689 1.416351 2.460268 0.000000 2.813300 1.418860 3.397625 3.541402 4.101800 4.276516 5.384718 0.000000 4.161722 4.295611 5.183282 5.175983 2.440068 1.412681 2.829900 5.654332 0.000000 4.130116 5.128396 4.982351 4.604438 2.444094 2.835504 1.412069 6.530443 2.450711 0.000000 4.666884 5.232372 5.610300 5.412024 2.818750 2.451646 2.448213 6.643718 1.414229 1.414494 0.000000 3.982199 2.403971 4.773284 4.387618 5.042184 5.022571 6.323758 1.413809 6.295989 7.372640 7.361277 0.000000 3.297465 2.487191 3.187028 4.079772 4.855058 5.180462 6.053750 1.416161 6.577885 7.283551 7.507523 2.465216 0.000000 5.179089 3.705032 5.716975 5.489612 6.395292 6.390406 7.669789 2.439138 7.666958 8.758383 8.757698 1.412210 2.838795 0.000000 4.672305 3.755551 4.484868 5.239942 6.247908 6.514733 7.447692 2.433991 7.899690 8.682647 8.880386 2.826374 1.413530 2.445004 0.000000 5.465484 4.236171 5.604573 5.855321 6.913164 7.038514 8.164484 2.819664 8.383259 9.345476 9.442249 2.452740 2.460120 1.415168 1.414270 0.000000 2.987437 2.401681 4.033882 4.299588 2.174248 1.093302 3.446187 3.618269 2.186562 3.928717 3.447903 4.263805 4.572912 5.582799 5.821995 6.254150 0.000000 2.911895 4.440666 3.557477 2.935272 2.182144 3.450728 1.095554 5.663328 3.925438 2.181223 3.443370 6.659526 6.188963 7.940239 7.548663 8.333676 4.346728 0.000000 2.378064 3.479316 2.836799 1.019771 3.753229 4.969428 4.057643 3.880994 6.137625 5.429748 6.331246 4.746195 4.124472 5.656279 5.139159 5.828495 5.194830 3.537608 0.000000 2.426254 3.156251 3.674083 1.019557 3.074642 4.117453 3.385312 3.919169 5.138546 4.576570 5.330939 4.485027 4.705182 5.633400 5.800058 6.208222 4.424556 3.153937 1.745238 0.000000 5.027432 4.856396 6.026241 6.111701 3.432319 2.173593 3.925092 6.117524 1.095192 3.443416 2.180112 6.618637 7.080281 7.941563 8.330056 8.716757 2.516830 5.020629 7.083657 6.040732 0.000000 4.979740 6.124057 5.715634 5.236780 3.436641 3.930633 2.174552 7.507136 3.444060 1.095133 2.181476 8.361625 8.213928 9.740312 9.612860 10.307166 5.023840 2.509395 5.969399 5.176763 4.349739 0.000000 5.762317 6.280280 6.671520 6.465800 3.914407 3.443146 3.440274 7.683774 2.179254 2.179050 1.095657 8.345815 8.566960 9.741342 9.930948 10.464984 4.353757 4.348399 7.381311 6.331199 2.510954 2.512320 0.000000 4.197678 2.590921 5.278968 4.490469 4.916211 4.753331 6.160158 2.168377 5.899991 7.079169 6.968131 1.094509 3.446482 2.193315 3.920628 3.453886 4.022400 6.587528 5.012001 4.356955 6.156217 8.066003 7.894130 0.000000 2.991304 2.738276 2.393995 3.961170 4.587382 5.055313 5.677525 2.179102 6.430445 6.929062 7.250496 3.451713 1.094533 3.933203 2.193175 3.458292 4.592095 5.738373 3.939560 4.761175 7.012626 7.808546 8.313146 4.339721 0.000000 6.105259 4.574602 6.758882 6.297048 7.201451 7.106183 8.465105 3.431113 8.307242 9.491923 9.422593 2.172305 3.934625 1.095845 3.440520 2.182286 6.275656 8.768282 6.488392 6.304403 8.502346 10.474078 10.364312 2.524754 5.028997 0.000000 5.330946 4.648857 4.831921 5.909420 6.969648 7.305815 8.107119 3.425699 8.687990 9.369641 9.626585 3.922260 2.169178 3.439521 1.095892 2.179635 6.652198 8.132592 5.674846 6.570445 9.140889 10.264974 10.681440 5.016470 2.517346 4.348793 0.000000 6.533673 5.331249 6.588732 6.857631 8.006796 8.121941 9.250880 3.914979 9.457505 10.439694 10.532310 3.445077 3.450830 2.182134 2.181732 1.095317 7.314840 9.394710 6.753768 7.200522 9.759231 11.397549 11.550292 4.362580 4.363716 2.516834 2.513689 0.000000 1.1669740 0.2431820 0.2214366 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= 185 186 186 186 186 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 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= 7750 NPrTT= 39152 LenC2= 6900 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.83D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1009.48130613501 -1009.35595737634 0.125348758669 -1009.69031894103 -0.334361564686 -1009.06438920849 0.625929732542 -1009.91085267186 -0.846463463377 -1009.93876341730 -0.027910745440 -1009.94389903669 -0.005135619390 -1009.94412765255 -0.000228615856 -1009.94416116297 -0.000033510419 -1009.94416484812 -0.000003685149 -1009.94421550744 -0.000050659326 -1009.94421473460 0.000000772847 -1009.94421606488 -0.000001330285 -1009.94421609152 -0.000000026636 -1009.94421612345 -0.000000031931 -1009.94421612457 -0.000000001118 -1009.94421612478 -0.000000000213 -1009.94421612478 0.000000000000 -1009.94421612478 0.000000000005 -1009.94421612 19 1.006594299784e+03 -4.695010104006e+03 1.516136760417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51593400e-01 -1.01753343e+00 8.21308989e-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 15 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.052401372 -0.080499938 0.063399427 0.002919723 0.005940706 0.019914530 -0.027788566 0.077682932 -0.091146974 -0.008982607 -0.006004935 -0.004922146 -0.013319397 -0.003511868 -0.007695807 -0.007346577 0.005455902 0.014482750 0.010563558 -0.002497829 -0.009877282 -0.011228454 -0.007010411 0.012224779 -0.001385338 0.002672566 0.007248446 0.007167440 -0.001326328 -0.004558118 0.009738480 0.002149389 0.006319037 -0.001543182 0.000587273 -0.000804949 0.004992319 0.010198413 -0.007405540 -0.006680937 -0.008297769 0.005922439 -0.007052313 0.003690628 -0.006309799 -0.010764631 -0.000370304 -0.001976213 0.000248487 -0.001321171 -0.003255851 -0.003013217 -0.000865484 -0.000898581 0.002994985 0.006031081 -0.004812323 0.006760922 0.001479974 0.004797447 -0.000586273 0.001408415 0.004313361 0.004022222 -0.000712295 -0.002033238 0.003251185 0.000635349 0.002104819 0.003584837 -0.002229386 0.002958759 0.000530354 -0.002081781 0.002480213 -0.002418722 -0.002940921 0.002286124 -0.001606633 0.002152829 -0.002279343 -0.005459036 -0.000415036 -0.000475966 0.091146974 0.019265417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.96846626447 -1009.96850314519 -0.000036880723 -1009.96848208577 0.000021059418 -1009.96850900156 -0.000026915788 -1009.96850985150 -0.000000849945 -1009.96850987933 -0.000000027822 -1009.96850988573 -0.000000006405 -1009.96850988581 -0.000000000085 -1009.96850988584 -0.000000000027 -1009.96850988586 -0.000000000021 -1009.96850989 10 1.005524600759e+03 -4.643108896138e+03 1.490967116459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -76.486212 -18.789504 -18.730835 -14.011416 -9.964191 -9.939021 -9.930538 -9.927081 -9.926602 -9.925827 -9.924444 -9.906703 -9.904656 -9.903818 -9.901290 -9.898582 -6.457109 -4.674484 -4.673119 -4.671643 -0.954533 -0.877539 -0.808790 -0.795025 -0.768866 -0.704703 -0.694740 -0.674137 -0.667066 -0.600882 -0.566755 -0.552391 -0.544404 -0.523027 -0.488765 -0.479112 -0.472867 -0.441370 -0.428584 -0.417345 -0.410137 -0.402225 -0.392292 -0.388124 -0.372555 -0.365585 -0.354470 -0.342265 -0.325250 -0.321651 -0.319993 -0.308000 -0.300363 -0.279199 -0.253860 -0.251864 -0.244601 -0.227774 -0.224557 -0.220157 -0.202136 -0.070957 -0.056109 -0.037543 -0.033078 -0.013382 0.021836 0.046641 0.060808 0.088954 0.096571 0.105285 0.108039 0.112608 0.119917 0.129940 0.134184 0.139626 0.143246 0.144230 0.152223 0.159940 0.170409 0.184233 0.202435 0.218246 0.223275 0.228902 0.249598 0.259560 0.266297 0.274474 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15.954888 15.955976 15.955821 15.956412 15.956168 15.954988 15.956344 15.954609 15.606918 14.672791 14.672093 14.674000 2.537254 2.642645 2.098837 1.552946 1.558157 1.668306 1.617321 1.615508 1.771297 1.890745 1.473520 1.538173 1.559489 1.670126 1.321787 1.264254 1.385028 1.334628 1.490310 1.429212 1.453720 1.414347 1.197009 1.375289 1.206615 1.856647 1.487129 1.209368 1.453081 1.565656 1.402769 1.580215 1.556054 1.913285 1.238747 1.680643 1.228826 1.933531 1.578928 1.910460 1.590539 1.468431 1.394164 1.660294 1.776883 2.649337 2.283918 1.939845 1.817877 1.716700 1.623134 1.456080 1.464999 1.818143 1.190532 1.316356 1.226940 1.420194 1.354749 1.255744 1.382257 1.340937 2.005559 1.421044 0.916830 1.447162 1.013813 1.154288 1.366608 1.261639 1.315018 1.365676 1.402626 1.431605 1.426842 1.621692 1.456750 1.354674 1.508006 1.561751 1.711048 1.551458 1.882921 1.705463 1.689654 1.620123 1.740524 1.476184 1.554932 1.820541 1.689030 1.780319 1.891989 2.214076 1.960541 2.019257 2.137290 1.883964 2.202695 2.152313 1.727218 1.875927 1.773462 2.329210 2.361308 2.174319 2.285373 2.050194 2.903630 2.203510 2.322603 2.379987 3.273801 1.959299 1.879368 1.991920 2.750560 2.924492 2.497585 2.556692 2.718551 2.678113 2.675391 2.772382 2.811922 2.893930 2.923739 3.019916 2.966276 3.082846 2.994425 3.002926 2.947870 2.796292 2.958122 2.958995 2.894339 3.038610 2.987860 2.659562 2.753933 2.611227 2.580053 3.133849 2.705699 2.720563 2.766866 2.806560 2.928293 2.914657 4.924374 5.363600 11.493516 11.501154 11.479736 25.497653 57.408641 57.408033 57.406519 57.407164 57.406478 57.406263 57.393555 57.393188 57.395449 57.395389 57.381763 57.381272 80.075896 105.847999 105.842492 431.493224 1.005524600759D+03 PT1409.600S Thu Jan 4 09:23:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O N C C C C C C C C C C C C H H H H H H H H H H H H 1.216791 -0.564722 -0.599588 -0.859426 -0.140512 -0.266899 -0.268283 0.355145 -0.222209 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74223 1.22734 0.95390 1.02701 1.02959 0.29262 1.82985 1.83028 1.83005 0.16523 0.16565 0.16493 0.56540 0.56351 0.57027 0.37681 0.22200 0.20011 1.13236 0.85939 0.93207 0.95816 0.98935 1.29024 1.14091 0.27543 0.52558 0.46075 1.13271 0.85907 0.96317 1.01362 1.17173 1.09170 1.05185 0.47910 0.43653 0.40875 1.15913 0.83143 0.80677 0.81709 1.17960 0.96075 0.99836 0.56996 0.28793 0.30942 1.17435 0.81404 0.73699 0.61319 0.88896 0.82842 0.90022 0.00119 0.23986 -0.02821 1.17442 0.81404 0.75743 0.55854 0.96168 0.75207 0.88847 0.13180 0.19415 0.02664 1.17441 0.81404 0.75652 0.54144 0.90367 0.76752 0.93219 -0.05778 0.22261 0.21023 1.17449 0.81406 0.77489 0.30934 0.73893 0.87541 0.90305 -0.04837 0.04727 0.03460 1.17442 0.81414 0.75644 0.52227 0.90961 0.77101 0.92260 -0.05818 0.23461 0.16787 1.17442 0.81415 0.75681 0.51879 0.93475 0.77041 0.89830 0.12524 0.21397 0.00642 1.17444 0.81415 0.75939 0.52995 0.93435 0.75762 0.90278 0.08848 0.21375 0.04479 1.17437 0.81412 0.75204 0.53858 0.91785 0.83376 0.86877 0.08064 0.20130 0.20561 1.17436 0.81412 0.75234 0.54232 0.92011 0.84300 0.86276 0.03995 0.20823 0.18582 1.17443 0.81419 0.75711 0.51334 0.91034 0.83216 0.85828 0.01059 0.18825 0.13708 1.17443 0.81415 0.75660 0.52639 0.91181 0.82752 0.86031 0.00772 0.16379 0.16333 1.17441 0.81421 0.75388 0.52673 0.93296 0.82641 0.84816 0.15284 0.13309 0.08942 0.51027 0.20309 0.51283 0.22287 0.48199 0.15618 0.48549 0.17226 0.51480 0.24774 0.51489 0.24798 0.51503 0.24946 0.51242 0.23961 0.50540 0.19108 0.51601 0.25742 0.51554 0.25692 0.51583 0.25671 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 P O O N C C C C C C C C C C C C H H H H H H H H H H H H 1.243217 -0.564232 -0.608218 -0.920439 -0.169021 -0.259232 -0.264845 0.376321 -0.214785 -0.213263 -0.219703 -0.387045 -0.343004 -0.195762 -0.206059 -0.252100 0.286643 0.264298 0.361827 0.342253 0.237460 0.237124 0.235504 0.247970 0.303519 0.226572 0.227547 0.227453 0.00000 8.43890395e-01 -1.27383764e+00 7.19711725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1450 -3.2378 1.8293 4.2931 -80.7281 -102.1972 -98.2146 0.6315 4.1987 7.8359 12.9852 -8.4839 -4.5013 0.6315 4.1987 7.8359 2.3071 -107.4086 37.1583 -15.1888 -23.6174 11.4130 -1.1507 -39.1785 12.9328 29.2421 -4504.0998 -544.0333 -960.5139 -212.0827 -169.2540 -347.2646 -21.3405 -220.9890 38.7506 -1006.8148 -969.2725 -243.4561 -28.2825 -88.2081 -77.6911 0 -1009.9685099 3.399E-9 5.54E-5 9.6541891,-6.3075519,-3.3466372,0.4695229,3.1216203,5.8257929 C01 [X(C12H12N1O2P1)] 0.8438904 -1.2738376 0.7197117 @ -0.000126102 -0.000127790 -0.000004047 0.000000645 0.000235182 -0.000142319 0.000055884 0.000038454 0.000054344 -0.000019321 -0.000061839 -0.000161984 0.000026946 -0.000045395 -0.000014690 0.000025726 0.000020271 0.000102246 0.000020239 0.000011977 -0.000014093 0.000003288 -0.000199671 0.000145126 -0.000018819 -0.000012467 -0.000026120 -0.000003100 0.000010148 0.000028587 0.000025134 -0.000003062 0.000000116 -0.000019126 -0.000005935 -0.000044708 0.000051293 0.000039147 -0.000010479 0.000006111 0.000019922 0.000005584 -0.000045157 0.000027584 -0.000015107 0.000011734 -0.000007303 -0.000016922 -0.000013352 -0.000015231 -0.000016733 -0.000013794 -0.000002837 -0.000005573 -0.000020993 0.000006514 0.000065763 0.000046977 0.000097240 0.000060804 -0.000009117 -0.000004667 0.000011677 0.000000770 -0.000006283 -0.000011518 -0.000001529 -0.000006912 0.000004096 0.000005741 -0.000003756 -0.000001855 0.000012749 0.000006821 0.000003424 -0.000010845 -0.000004501 -0.000003617 0.000011749 0.000005239 -0.000002494 -0.000003734 -0.000010853 0.000010493 221.1076609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230484 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.1076609999999 0 1 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9143.inp" -scrdir="/scratch/" chk=000230484-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 000230484 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 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000088 0.096824 0.032801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.6486387689 192 444 192 61 61 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 0 221.1076609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.777534 0.000000 1.599289 2.843495 0.000000 1.720756 2.826890 2.719358 0.000000 1.849974 2.714023 2.996213 2.851713 0.000000 2.854572 2.904399 3.951756 4.029375 1.414408 0.000000 2.805965 4.037643 3.681682 3.257689 1.416351 2.460268 0.000000 2.813299 1.418860 3.397625 3.541402 4.101800 4.276516 5.384719 0.000000 4.161722 4.295611 5.183281 5.175982 2.440067 1.412681 2.829899 5.654333 0.000000 4.130116 5.128396 4.982351 4.604437 2.444093 2.835504 1.412068 6.530443 2.450711 0.000000 4.666885 5.232373 5.610301 5.412024 2.818750 2.451647 2.448212 6.643719 1.414229 1.414494 0.000000 3.982199 2.403970 4.773284 4.387617 5.042184 5.022571 6.323758 1.413809 6.295989 7.372640 7.361277 0.000000 3.297465 2.487191 3.187028 4.079772 4.855059 5.180462 6.053751 1.416161 6.577885 7.283551 7.507523 2.465216 0.000000 5.179089 3.705032 5.716976 5.489612 6.395293 6.390405 7.669789 2.439138 7.666958 8.758383 8.757699 1.412211 2.838795 0.000000 4.672305 3.755551 4.484868 5.239942 6.247909 6.514733 7.447693 2.433991 7.899689 8.682647 8.880386 2.826374 1.413529 2.445005 0.000000 5.465484 4.236171 5.604574 5.855321 6.913165 7.038514 8.164484 2.819664 8.383259 9.345476 9.442250 2.452740 2.460120 1.415168 1.414271 0.000000 2.987438 2.401681 4.033883 4.299588 2.174248 1.093302 3.446187 3.618270 2.186561 3.928716 3.447903 4.263806 4.572913 5.582799 5.821995 6.254151 0.000000 2.911895 4.440667 3.557478 2.935273 2.182144 3.450728 1.095554 5.663329 3.925438 2.181222 3.443369 6.659526 6.188963 7.940240 7.548663 8.333676 4.346728 0.000000 2.378064 3.479316 2.836799 1.019771 3.753229 4.969427 4.057643 3.880994 6.137624 5.429748 6.331246 4.746195 4.124472 5.656279 5.139159 5.828495 5.194830 3.537608 0.000000 2.426254 3.156251 3.674083 1.019556 3.074643 4.117452 3.385312 3.919168 5.138546 4.576570 5.330939 4.485026 4.705182 5.633400 5.800058 6.208222 4.424556 3.153937 1.745237 0.000000 5.027433 4.856396 6.026242 6.111701 3.432319 2.173593 3.925092 6.117525 1.095193 3.443416 2.180112 6.618637 7.080281 7.941563 8.330056 8.716758 2.516830 5.020629 7.083657 6.040732 0.000000 4.979741 6.124058 5.715635 5.236781 3.436641 3.930634 2.174553 7.507137 3.444060 1.095133 2.181476 8.361626 8.213929 9.740312 9.612861 10.307167 5.023840 2.509395 5.969400 5.176764 4.349739 0.000000 5.762318 6.280280 6.671521 6.465801 3.914407 3.443147 3.440274 7.683775 2.179255 2.179050 1.095657 8.345816 8.566961 9.741342 9.930949 10.464985 4.353757 4.348399 7.381312 6.331199 2.510955 2.512320 0.000000 4.197678 2.590921 5.278968 4.490469 4.916211 4.753331 6.160159 2.168377 5.899991 7.079169 6.968131 1.094509 3.446482 2.193315 3.920628 3.453886 4.022400 6.587528 5.012001 4.356955 6.156217 8.066004 7.894131 0.000000 2.991304 2.738276 2.393995 3.961170 4.587382 5.055313 5.677525 2.179102 6.430444 6.929062 7.250497 3.451713 1.094533 3.933204 2.193175 3.458292 4.592096 5.738373 3.939560 4.761174 7.012626 7.808547 8.313146 4.339720 0.000000 6.105258 4.574602 6.758883 6.297047 7.201450 7.106182 8.465104 3.431112 8.307241 9.491923 9.422593 2.172305 3.934625 1.095845 3.440520 2.182286 6.275656 8.768282 6.488391 6.304402 8.502345 10.474078 10.364312 2.524753 5.028997 0.000000 5.330946 4.648856 4.831921 5.909420 6.969648 7.305815 8.107120 3.425699 8.687990 9.369641 9.626586 3.922260 2.169178 3.439522 1.095892 2.179635 6.652198 8.132593 5.674846 6.570444 9.140889 10.264975 10.681440 5.016470 2.517346 4.348793 0.000000 6.533673 5.331249 6.588732 6.857630 8.006795 8.121941 9.250880 3.914979 9.457505 10.439693 10.532310 3.445077 3.450829 2.182134 2.181732 1.095316 7.314840 9.394710 6.753767 7.200521 9.759231 11.397550 11.550292 4.362579 4.363716 2.516834 2.513689 0.000000 C12H12NO2P 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 0 221.1076609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:28P4OO1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1669740 0.2431820 0.2214366 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= 7750 NPrTT= 39152 LenC2= 6900 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.83D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1009.50826879637 -1009.14384850333 0.364420293042 -1009.57177219184 -0.427923688508 -1009.13453214056 0.437240051277 -1009.95977274305 -0.825240602488 -1009.96226016767 -0.002487424625 -1009.96798984532 -0.005729677641 -1009.96843892634 -0.000449081027 -1009.96851618399 -0.000077257651 -1009.96852968512 -0.000013501131 -1009.96853425566 -0.000004570532 -1009.96848103450 0.000053221153 -1009.96848140645 -0.000000371952 -1009.96848130829 0.000000098168 -1009.96848148888 -0.000000180590 -1009.96848151659 -0.000000027719 -1009.96848151742 -0.000000000820 -1009.96848151757 -0.000000000154 -1009.96848151757 0.000000000001 -1009.96848152 19 1.005524675199e+03 -4.643109065534e+03 1.490967270049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255531. 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= 18528 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= 9.19D-15 1.15D-09 XBig12= 4.06D+02 8.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 8.15D+01 1.35D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 4.49D-01 6.79D-02. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 1.01D-04 8.07D-04. 68 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 2.70D-08 2.11D-05. 9 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 3.26D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 9.12D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.725 3.685 145.971 5.993 7.077 103.265 385.582 8.011 308.231 20.860 34.829 199.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.800S Thu Jan 4 09:30:07 2018 -76.48620 -18.78949 -18.73081 -14.01143 -9.96420 -9.93902 -9.93054 -9.92708 -9.92660 -9.92583 -9.92444 -9.90670 -9.90466 -9.90382 -9.90130 -9.89859 -6.45710 -4.67448 -4.67311 -4.67164 -0.95453 -0.87753 -0.80879 -0.79502 -0.76887 -0.70470 -0.69474 -0.67414 -0.66707 -0.60088 -0.56675 -0.55239 -0.54441 -0.52303 -0.48876 -0.47911 -0.47287 -0.44137 -0.42858 -0.41734 -0.41014 -0.40222 -0.39229 -0.38813 -0.37256 -0.36558 -0.35447 -0.34226 -0.32524 -0.32165 -0.31999 -0.30800 -0.30036 -0.27919 -0.25386 -0.25187 -0.24460 -0.22777 -0.22455 -0.22015 -0.20215 -0.07096 -0.05610 -0.03754 -0.03308 -0.01337 0.02184 0.04664 0.06083 0.08896 0.09657 0.10528 0.10805 0.11261 0.11992 0.12995 0.13420 0.13965 0.14325 0.14423 0.15223 0.15995 0.17040 0.18424 0.20242 0.21824 0.22332 0.22896 0.24960 0.25956 0.26621 0.27451 0.27797 0.28059 0.31225 0.31708 0.32383 0.32835 0.33219 0.33714 0.33768 0.34475 0.35586 0.36112 0.36498 0.37386 0.37907 0.38546 0.38768 0.39350 0.39567 0.39695 0.40482 0.41010 0.41651 0.42300 0.43107 0.43454 0.44290 0.46067 0.46737 0.48401 0.48796 0.51107 0.53737 0.53862 0.57344 0.58775 0.59651 0.60410 0.61049 0.61933 0.62355 0.64157 0.65508 0.66129 0.69289 0.71052 0.71729 0.75582 0.78718 0.80707 0.82118 0.83884 0.86796 0.87958 0.88968 0.91233 0.91933 0.92800 0.93752 0.95792 0.96630 0.97630 0.99205 1.00195 1.03771 1.06091 1.08066 1.11451 1.12098 1.16447 1.18635 1.23288 1.25442 1.26828 1.32571 1.33917 1.46256 1.48156 1.57767 1.75223 4.67832 4.72651 4.79720 6.29317 22.27610 22.29634 22.52289 22.52897 22.53616 22.55868 22.62250 22.63299 22.65619 22.66870 22.75516 22.77184 31.41651 41.51296 41.55756 166.66513 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 P O O N C C C C C C C C C C C C H H H H H H H H H H H H 1.243539 -0.564298 -0.608380 -0.920472 -0.168979 -0.259287 -0.264820 0.375936 -0.214774 -0.213285 -0.219716 -0.387113 -0.342531 -0.195803 -0.206069 -0.252080 0.286680 0.264298 0.361815 0.342248 0.237432 0.237129 0.235504 0.248013 0.303384 0.226611 0.227582 0.227433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O N C C C C C C C C C C C C 1.243539 -0.564298 -0.608380 -0.216409 -0.168979 0.027393 -0.000522 0.375936 0.022658 0.023844 0.015788 -0.139100 -0.039146 0.030808 0.021513 -0.024647 0.00000 7.67605797e-01 5.85198301e-01 1.38568293e+00 2.35724640e+02 3.68546739e+00 1.45970901e+02 5.99253764e+00 7.07698960e+00 1.03264688e+02 -7.5682 -4.2246 -0.0004 0.0006 0.0015 6.6673 16.4215 27.0482 41.6384 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 13.8840 26.8166 41.4808 68.9305 112.2197 139.4367 176.0663 217.4971 228.8698 250.9806 288.0326 311.0267 354.6944 396.8708 409.0314 413.6347 450.2810 482.4120 494.4440 504.5860 546.7504 605.4518 612.2173 640.2936 689.9524 695.3971 699.2973 760.9446 764.7247 820.1292 826.4674 841.4967 861.5537 915.8771 926.3718 938.3638 971.3076 984.9567 985.7193 988.0098 990.4012 1006.6485 1018.7072 1021.4267 1044.2895 1076.2345 1080.8696 1104.0315 1163.8492 1171.8684 1176.1403 1189.9317 1195.0518 1310.0641 1312.5456 1379.1587 1380.6543 1428.4273 1440.8170 1466.5157 1471.8152 1558.9551 1587.1894 1591.4728 1597.9449 1603.2117 3127.2456 3132.0573 3137.1897 3141.0893 3153.0473 3154.5624 3163.8500 3166.4638 3171.2308 3180.0908 3526.5835 3677.5695 3.9585 4.6216 5.0573 5.8183 4.3826 6.1742 3.8814 4.7177 4.8644 3.6808 5.6568 4.7304 1.6504 3.1993 3.0042 3.3236 2.7200 3.3978 2.8491 2.3685 5.3514 6.6551 6.4579 7.3810 6.3987 2.2167 2.1466 1.5561 1.5651 6.0457 6.3461 1.2658 1.2463 1.4164 1.6852 1.3811 1.3649 4.0050 1.8270 3.4374 1.3788 1.3227 3.2059 2.1639 3.2047 1.5374 1.6130 3.1336 1.2617 1.2765 1.0553 1.2318 1.7142 1.3316 1.3154 8.3747 9.0851 2.1225 2.2951 2.0614 2.2311 1.1076 5.9930 6.4706 5.8928 6.2283 1.0848 1.0855 1.0896 1.0892 1.0939 1.0935 1.0961 1.0986 1.1008 1.0976 1.0442 1.1026 0.0004 0.0020 0.0051 0.0163 0.0325 0.0707 0.0709 0.1315 0.1501 0.1366 0.2765 0.2696 0.1223 0.2969 0.2961 0.3350 0.3249 0.4659 0.4104 0.3553 0.9425 1.4373 1.4261 1.7829 1.7946 0.6316 0.6185 0.5309 0.5393 2.3959 2.5539 0.5281 0.5451 0.7000 0.8521 0.7165 0.7587 2.2892 1.0459 1.9770 0.7969 0.7897 1.9602 1.3302 2.0591 1.0492 1.1103 2.2504 1.0070 1.0329 0.8601 1.0276 1.4424 1.3465 1.3351 9.3853 10.2035 2.5516 2.8072 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