Gaussian 09 GINC-KIMIK2035 CBGUSER 000294419 EM64L-G09RevD.01 17-Apr-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 208.12929999999994 0 1 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27048.inp" -scrdir="/scratch/" chk=000294419.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 000294419 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 1 2 3 4 4 5 6 6 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 9 5 5 7 8 13 7 9 17 18 10 11 12 16 19 20 21 14 22 15 23 14 15 24 25 26 27 28 1.2091 1.222 1.2219 1.2918 1.4141 1.4696 1.5118 1.5233 1.115 1.1124 1.4929 1.4134 1.4132 1.4967 1.0986 1.1109 1.0984 1.3886 1.0896 1.389 1.0899 1.4074 1.407 1.0964 1.0965 1.101 1.1022 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 7 7 7 9 9 17 4 4 6 4 4 11 1 1 6 7 7 7 19 19 20 8 8 14 8 8 15 5 5 14 11 11 13 12 12 13 9 9 9 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 3 13 13 9 17 18 17 18 18 6 10 10 11 12 12 6 16 16 19 20 21 20 21 21 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 127.3465 124.4281 117.7788 117.7929 112.201 110.1436 109.7542 110.8716 108.6258 104.9795 116.4493 127.1693 116.3802 119.1251 120.1048 120.4648 122.0258 122.7343 115.2323 112.0023 110.4647 113.501 106.4358 107.2887 106.7577 119.6588 119.8632 120.469 119.683 119.9407 120.3683 119.5025 119.5393 120.9581 119.6305 120.9126 119.4568 119.6008 120.901 119.4978 111.3498 111.2209 112.7385 106.7653 107.1017 107.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 2 2 3 3 9 9 17 17 18 18 7 7 17 17 18 18 4 4 4 6 6 6 4 4 12 12 4 4 11 11 1 1 1 6 6 6 8 8 22 22 8 8 23 23 5 5 15 15 5 5 14 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 8 8 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 10 11 12 14 15 14 15 4 10 4 10 4 10 1 16 1 16 1 16 19 20 21 19 20 21 14 22 14 22 15 23 15 23 26 27 28 26 27 28 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 25 179.3361 -1.0913 102.5206 -83.7933 -0.2363 179.8815 179.8966 0.0145 -111.1215 69.2587 12.9048 -166.7149 128.0085 -51.6113 -40.2337 140.7473 -163.8536 17.1274 81.285 -97.734 -112.1596 129.3823 9.5241 67.4132 -51.0449 -170.9031 173.1527 -5.7629 -0.5101 -179.4256 -173.0054 5.9733 0.5952 179.574 113.0407 -5.907 -126.5508 -67.948 173.1042 52.4605 0.4094 -179.6982 179.3182 -0.7894 -0.5773 179.651 -179.5516 0.6767 179.7177 -0.1763 -0.4019 179.7041 -179.6327 0.1421 0.4869 -179.7383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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= 7260 NPrTT= 37500 LenC2= 6304 LenP2D= 20950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00101 0.00333 0.00570 0.00771 0.00988 0.01636 0.01853 0.01939 0.02042 0.02046 0.02086 0.02102 0.02142 0.02145 0.02227 0.02720 0.04229 0.05049 0.06503 0.06920 0.07074 0.07399 0.07575 0.09846 0.10284 0.13200 0.15177 0.15467 0.15988 0.15996 0.16002 0.16033 0.16071 0.16102 0.16275 0.16363 0.18137 0.22042 0.22689 0.23106 0.23907 0.24879 0.24999 0.25002 0.25035 0.25282 0.25687 0.27704 0.28408 0.30701 0.31453 0.32032 0.32418 0.32447 0.33020 0.33210 0.33467 0.33618 0.33856 0.33882 0.33990 0.34082 0.34132 0.34843 0.34860 0.36549 0.40521 0.41581 0.43275 0.44264 0.45560 0.45988 0.48658 0.68020 0.70469 0.94536 0.99648 RFO step: Lambda=-1.85910911D-08. 1 2 3 0.00109163 0.00000127 0.00000000 0.00000120 0.00000002 0.00000002 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 D56 2.37633 2.44727 2.44715 2.46661 2.65913 2.78325 2.87161 2.92209 2.08760 2.09814 2.86452 2.69539 2.69914 2.87498 2.09013 2.09067 2.08116 2.65104 2.06735 2.65281 2.06917 2.67528 2.67281 2.06564 2.06584 2.09331 2.08035 2.08811 2.20532 2.15925 2.06187 2.06207 1.98995 1.90895 1.93038 1.89776 1.86182 1.87079 2.03815 2.20054 2.04447 2.08244 2.11414 2.08220 2.14027 2.13062 2.01223 1.92373 1.89518 1.96216 1.86747 1.90452 1.90832 2.10288 2.07447 2.10583 2.10211 2.08053 2.10041 2.08115 2.08117 2.12085 2.07911 2.12309 2.08096 2.07891 2.12261 2.08165 1.90468 1.92455 1.94793 1.89348 1.86782 1.92367 3.03221 -0.10102 2.09688 -1.14619 -0.00653 3.14027 3.13617 -0.00021 -1.90324 1.23076 0.22545 -2.92374 2.28197 -0.86721 -0.25754 2.87112 -2.39238 0.73628 1.87848 -1.27605 -2.23503 2.00774 -0.10606 0.91495 -1.12547 3.04392 3.06964 -0.06911 0.02765 -3.11110 -3.05524 0.06849 -0.01511 3.10862 1.79058 -0.28762 -2.43185 -1.33816 2.86683 0.72259 -0.01998 3.12928 3.11872 -0.01521 -0.00468 -3.14011 -3.12820 0.01955 -3.13655 -0.00244 -0.00029 3.13382 -3.13430 0.00128 0.01262 -3.13498 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00015 0.00007 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00025 0.00002 -0.00001 -0.00001 0.00014 -0.00005 0.00004 -0.00003 -0.00013 0.00003 -0.00011 0.00006 0.00005 -0.00006 -0.00001 0.00007 0.00005 -0.00010 0.00005 -0.00014 0.00001 -0.00001 -0.00004 0.00001 0.00018 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00001 -0.00008 -0.00006 0.00013 -0.00007 0.00006 0.00001 -0.00008 0.00005 0.00004 -0.00016 -0.00004 0.00013 -0.00002 0.00002 0.00008 0.00007 -0.00009 0.00065 0.00073 -0.00006 -0.00007 -0.00003 -0.00003 -0.00070 -0.00056 -0.00069 -0.00055 -0.00066 -0.00052 -0.00067 -0.00079 -0.00067 -0.00079 -0.00062 -0.00074 0.00044 0.00057 0.00035 0.00028 0.00041 0.00019 0.00000 0.00002 -0.00007 -0.00005 -0.00001 0.00001 0.00005 0.00008 -0.00141 -0.00126 -0.00142 -0.00129 -0.00114 -0.00130 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 0.00001 0.00004 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00005 -0.00007 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00007 0.00005 0.00002 0.00012 -0.00002 -0.00007 0.00004 0.00001 -0.00008 -0.00002 0.00005 -0.00003 -0.00006 0.00007 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00008 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00007 -0.00010 0.00002 0.00002 -0.00001 -0.00020 0.00055 0.00025 -0.00001 0.00005 -0.00004 0.00002 -0.00041 -0.00023 -0.00030 -0.00012 -0.00045 -0.00027 0.00018 0.00018 0.00010 0.00010 0.00016 0.00017 0.00024 0.00027 0.00021 0.00004 0.00007 0.00001 -0.00010 -0.00014 0.00019 0.00014 0.00018 0.00011 -0.00012 -0.00019 -0.00097 -0.00084 -0.00092 -0.00097 -0.00085 -0.00092 -0.00013 -0.00005 -0.00008 0.00000 -0.00001 0.00001 0.00006 0.00008 0.00005 -0.00003 -0.00001 -0.00008 0.00002 0.00000 0.00008 0.00006 0.00001 -0.00001 0.00000 0.00010 0.00018 0.00004 -0.00001 -0.00007 0.00000 0.00003 -0.00001 -0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00029 -0.00005 0.00004 0.00001 0.00025 -0.00007 -0.00004 0.00000 -0.00012 -0.00004 -0.00013 0.00011 0.00002 -0.00012 0.00006 0.00005 0.00009 -0.00011 0.00002 -0.00017 0.00004 0.00003 -0.00007 -0.00001 0.00018 -0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00019 -0.00004 0.00020 -0.00012 0.00004 0.00009 0.00006 -0.00030 0.00120 0.00098 -0.00007 -0.00002 -0.00006 -0.00002 -0.00111 -0.00079 -0.00099 -0.00067 -0.00111 -0.00079 -0.00049 -0.00060 -0.00057 -0.00068 -0.00046 -0.00057 0.00068 0.00084 0.00056 0.00032 0.00048 0.00020 -0.00010 -0.00013 0.00012 0.00009 0.00017 0.00012 -0.00007 -0.00011 -0.00238 -0.00210 -0.00233 -0.00227 -0.00199 -0.00222 -0.00009 -0.00005 -0.00006 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00005 2.37633 2.44727 2.44715 2.46671 2.65931 2.78328 2.87160 2.92201 2.08761 2.09817 2.86451 2.69536 2.69910 2.87499 2.09015 2.09066 2.08113 2.65105 2.06734 2.65283 2.06917 2.67528 2.67279 2.06563 2.06584 2.09333 2.08035 2.08807 2.20503 2.15920 2.06190 2.06208 1.99020 1.90887 1.93034 1.89776 1.86171 1.87074 2.03802 2.20065 2.04450 2.08232 2.11419 2.08225 2.14035 2.13051 2.01225 1.92356 1.89522 1.96218 1.86740 1.90451 1.90851 2.10286 2.07444 2.10588 2.10210 2.08056 2.10038 2.08113 2.08114 2.12090 2.07907 2.12314 2.08094 2.07887 2.12265 2.08166 1.90450 1.92451 1.94813 1.89336 1.86785 1.92376 3.03227 -0.10132 2.09808 -1.14521 -0.00660 3.14025 3.13611 -0.00023 -1.90436 1.22997 0.22445 -2.92441 2.28086 -0.86800 -0.25803 2.87051 -2.39295 0.73560 1.87802 -1.27662 -2.23435 2.00858 -0.10550 0.91527 -1.12499 3.04412 3.06955 -0.06923 0.02777 -3.11101 -3.05507 0.06861 -0.01518 3.10850 1.78820 -0.28972 -2.43419 -1.34043 2.86485 0.72037 -0.02007 3.12923 3.11866 -0.01523 -0.00469 -3.14013 -3.12817 0.01958 -3.13650 -0.00242 -0.00029 3.13379 -3.13430 0.00129 0.01268 -3.13493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005313 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.272659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 6 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 9 5 5 7 8 13 7 9 17 18 10 11 12 16 19 20 21 14 22 15 23 14 15 24 25 26 27 28 1.2575 1.295 1.295 1.3053 1.4072 1.4728 1.5196 1.5463 1.1047 1.1103 1.5158 1.4263 1.4283 1.5214 1.106 1.1063 1.1013 1.4029 1.094 1.4038 1.095 1.4157 1.4144 1.0931 1.0932 1.1077 1.1009 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 3 7 7 7 9 9 17 4 4 6 4 4 11 1 1 6 7 7 7 19 19 20 8 8 14 8 8 15 5 5 14 11 11 13 12 12 13 9 9 9 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 3 13 13 9 17 18 17 18 18 6 10 10 11 12 12 6 16 16 19 20 21 20 21 21 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 126.3554 123.7159 118.1362 118.1478 114.0159 109.3746 110.6027 108.7337 106.6747 107.1883 116.7772 126.0815 117.1398 119.315 121.1312 119.3012 122.6282 122.0755 115.292 110.2217 108.586 112.4233 106.998 109.1209 109.339 120.486 118.8584 120.6554 120.4421 119.2055 120.3445 119.2412 119.2425 121.5156 119.1244 121.6438 119.2303 119.1126 121.6166 119.2699 109.1303 110.2686 111.6082 108.4885 107.0179 110.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 2 2 3 3 9 9 17 17 18 18 7 7 17 17 18 18 4 4 4 6 6 6 4 4 12 12 4 4 11 11 1 1 1 6 6 6 8 8 22 22 8 8 23 23 5 5 15 15 5 5 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 8 8 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 10 11 12 14 15 14 15 4 10 4 10 4 10 1 16 1 16 1 16 19 20 21 19 20 21 14 22 14 22 15 23 15 23 26 27 28 26 27 28 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 173.7331 -5.7879 120.1423 -65.6719 -0.3739 179.9245 179.6895 -0.0121 -109.0478 70.5171 12.9171 -167.518 130.7474 -49.6877 -14.756 164.5029 -137.0731 42.1857 107.6289 -73.1122 -128.0577 115.035 -6.077 52.4229 -64.4844 174.4036 175.8776 -3.9595 1.5843 -178.2527 -175.0523 3.9242 -0.8658 178.1107 102.5925 -16.4792 -139.335 -76.6709 164.2575 41.4016 -1.1446 179.2946 178.6895 -0.8713 -0.2679 -179.9151 -179.2327 1.1201 -179.7113 -0.1397 -0.0167 179.5548 -179.5821 0.0735 0.7233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.714146 0.000000 9.211582 2.162051 0.000000 3.894197 6.322264 6.327090 0.000000 8.858680 1.221976 1.221860 5.662116 0.000000 2.394952 8.649281 8.624166 2.386174 7.999827 0.000000 2.881557 7.260291 7.217389 1.291804 6.592142 1.511758 0.000000 4.955981 4.942363 4.943125 1.414080 4.253462 3.756053 2.425834 0.000000 1.209090 9.591791 9.256742 3.404789 8.802208 1.523307 2.519165 4.673609 0.000000 2.970985 7.360189 7.255051 2.495577 6.689565 2.553394 1.492914 3.052391 3.163567 0.000000 6.154380 4.123434 4.723770 2.437787 3.757631 4.648250 3.384641 1.413379 5.798899 3.880154 0.000000 5.200461 4.723365 4.124537 2.449808 3.757759 4.592521 3.275072 1.413223 5.141461 3.642593 2.453622 0.000000 7.467096 2.308042 2.308116 4.193063 1.469648 6.532154 5.136633 2.783814 7.359615 5.331116 2.416882 2.416497 0.000000 7.310504 2.736028 3.575336 3.703920 2.485513 5.988336 4.657528 2.422426 7.053451 4.960585 1.388589 2.817062 1.407385 0.000000 6.530181 3.575267 2.736794 3.712280 2.485633 5.945842 4.579474 2.422915 6.525328 4.778705 2.817690 1.388969 1.406983 2.448994 0.000000 2.378855 10.599946 10.226149 4.375865 9.799075 2.550339 3.767446 5.688644 1.496661 4.628369 6.804662 6.120078 8.362501 8.064394 7.497170 0.000000 3.278753 8.702309 8.775393 2.485874 8.104316 1.114975 2.165529 3.888503 2.184917 3.486892 4.664516 4.816439 6.642160 6.018501 6.137037 2.601669 0.000000 2.860717 9.183076 9.329864 3.160982 8.628895 1.112372 2.158593 4.451538 2.154118 2.766533 5.129457 5.418768 7.175631 6.490514 6.721777 3.108285 1.766830 0.000000 3.573916 7.755356 7.893922 3.177569 7.225142 2.906676 2.159739 3.736698 3.699049 1.098551 4.250029 4.524562 5.908097 5.342405 5.564211 5.137878 3.822519 2.684738 0.000000 2.227024 8.208816 7.876521 3.253843 7.443935 2.768208 2.150017 3.892142 2.811065 1.110892 4.883249 4.210794 6.116675 5.913856 5.374383 4.296861 3.830752 2.997273 1.769598 0.000000 3.789190 6.517809 6.337224 2.716748 5.819922 3.509513 2.177868 2.724865 4.084631 1.098408 3.482117 3.073562 4.543940 4.329503 4.010452 5.522844 4.331821 3.820040 1.769328 1.773194 0.000000 6.335717 4.796143 5.690371 2.662311 4.639630 4.518286 3.457181 2.172246 5.852596 4.033398 1.089639 3.438138 3.410233 2.156375 3.907178 6.818938 4.439135 4.811737 4.161554 5.108847 3.853411 0.000000 4.584004 5.689693 4.796464 2.683341 4.639208 4.417789 3.266363 2.173115 4.643130 3.620699 3.438903 1.089854 3.409443 3.906807 2.155832 5.557584 4.718860 5.343615 4.644411 3.910812 3.179888 4.334766 0.000000 8.259654 2.422541 3.902255 4.598914 2.689937 6.793198 5.516198 3.425334 7.959874 5.785524 2.166676 3.913186 2.168049 1.096390 3.435315 8.963064 6.770832 7.189096 6.014613 6.792616 5.172856 2.504396 5.002979 0.000000 7.008753 3.903385 2.424473 4.610401 2.691050 6.726304 5.398878 3.425690 7.118651 5.507622 3.913902 2.166960 2.168194 3.435740 1.096465 8.045222 6.955857 7.554741 6.359459 5.947041 4.695663 5.003440 2.503073 4.328592 0.000000 3.067819 10.233646 9.813269 4.196298 9.416850 2.894098 3.914185 5.438655 2.156856 4.998346 6.567519 5.793859 8.010059 7.769398 7.128729 1.101005 2.620556 3.679930 5.631513 4.803321 5.773486 6.646010 5.224721 8.679179 7.645279 0.000000 2.551625 11.390069 10.858084 5.275836 10.524003 3.498941 4.608546 6.518316 2.156169 5.266232 7.713000 6.785354 9.114419 8.928705 8.142692 1.102206 3.687567 3.987178 5.805615 4.728065 6.125115 7.801050 6.092331 9.869075 8.583197 1.768378 0.000000 3.148732 11.161667 10.962491 4.860752 10.444059 2.798205 4.232274 6.246763 2.171301 5.133299 7.218286 6.862194 8.987695 8.539608 8.241654 1.097573 2.645684 3.037416 5.449832 4.903177 6.114300 7.070847 6.415762 9.359875 8.874644 1.768503 1.772362 0.000000 1.7183001 0.1863009 0.1806385 -10.01685 -9.98805 -9.96800 -9.95818 -9.93138 -9.93119 -9.93055 -9.92575 -9.92549 -9.91524 -9.90675 -1.16068 -1.00915 -0.98944 -0.88995 -0.81426 -0.75572 -0.72506 -0.70715 -0.69844 -0.66073 -0.63922 -0.57765 -0.55822 -0.52607 -0.50240 -0.49167 -0.48461 -0.46741 -0.45512 -0.44904 -0.44046 -0.42450 -0.41606 -0.41508 -0.40202 -0.40097 -0.39131 -0.38590 -0.36974 -0.35690 -0.35171 -0.33878 -0.33739 -0.33354 -0.29215 -0.27906 -0.26619 -0.25310 -0.25043 -0.23114 -0.22500 -0.20960 -0.11122 -0.08045 -0.06987 -0.05484 -0.03036 0.06761 0.07542 0.08490 0.08870 0.09652 0.11241 0.11983 0.12540 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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 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 -18.78447 -18.78445 -18.78153 -14.21020 -14.02397 -10.01685 -9.98805 -9.96800 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13245 0.85921 0.97576 0.83711 1.18600 1.13142 1.08890 0.39356 0.30867 0.26249 1.13259 0.85895 0.98054 0.90634 1.21241 1.08832 1.05209 0.33993 0.26762 0.35972 1.13259 0.85895 0.98057 0.90633 1.33480 0.96582 1.05222 0.41199 0.19500 0.35964 1.15959 0.83049 0.86930 0.75151 0.95584 0.90205 1.11204 -0.07106 0.28467 0.27822 1.15949 0.83052 0.90072 0.55696 1.03253 0.96863 0.98497 0.18534 0.04890 0.29672 1.17421 0.81408 0.72635 0.69579 0.87564 0.89304 0.94205 0.09132 0.14880 0.23495 1.17453 0.81407 0.77521 0.38140 0.89294 0.71945 0.90419 -0.05585 0.17353 0.08013 1.17441 0.81398 0.77031 0.38455 0.85202 0.94739 0.77583 -0.10376 -0.15484 0.21083 1.17463 0.81390 0.80092 0.29926 0.82092 0.82295 0.82635 0.07301 0.06317 0.04918 1.17414 0.81427 0.72413 0.70898 0.95628 0.93617 0.86773 0.24141 0.21855 0.14217 1.17433 0.81406 0.74973 0.54576 0.91637 0.93595 0.78631 0.04043 0.16852 0.24377 1.17432 0.81406 0.74966 0.53998 0.93287 0.91859 0.78856 0.09146 0.10432 0.24712 1.17433 0.81402 0.76458 0.35501 0.78545 0.94835 0.86545 -0.04565 -0.22750 0.23005 1.17437 0.81404 0.75590 0.54266 0.94702 0.93475 0.74007 0.11737 0.10020 0.21661 1.17437 0.81403 0.75554 0.54672 0.92804 0.95409 0.73935 0.07967 0.13966 0.21530 1.17417 0.81428 0.72935 0.70862 0.90428 0.94054 0.91018 0.18768 0.23769 0.18675 0.50375 0.23335 0.50049 0.25418 0.50597 0.25346 0.49422 0.20401 0.50972 0.23785 0.51443 0.22878 0.51429 0.22684 0.50657 0.21077 0.50641 0.21067 0.50325 0.24270 0.50544 0.23460 0.50715 0.24346 7.6814 2.4126 0.2819 8.0563 -111.7245 -90.2803 -94.2203 4.3678 -8.3073 4.4663 -12.9828 8.4614 4.5214 4.3678 -8.3073 4.4663 234.0965 -6.6150 -16.8021 -7.3705 43.9847 -30.3282 -20.0897 -1.7660 -8.2296 19.5804 -6947.6162 -544.4947 -450.8336 52.4880 -589.1372 -27.4014 -4.2125 -306.4689 3.1177 -1221.8084 -1156.4446 -178.7215 61.4062 -113.6619 19.8179 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.524602 0.000000 8.803209 2.283829 0.000000 3.768117 6.401801 6.410613 0.000000 8.523846 1.295042 1.294977 5.692866 0.000000 2.463578 8.767350 8.653908 2.408337 8.026446 0.000000 2.878649 7.361482 7.225094 1.305273 6.598294 1.519589 0.000000 4.735053 5.030030 5.031128 1.407152 4.288462 3.762491 2.421032 0.000000 1.257498 9.671423 9.226698 3.452283 8.784404 1.546303 2.571546 4.679923 0.000000 3.123271 7.441061 7.133835 2.516352 6.625944 2.590062 1.515841 3.035874 3.257532 0.000000 6.079889 4.178941 4.805612 2.445381 3.774139 4.758390 3.500700 1.426339 5.888924 4.063606 0.000000 4.761416 4.805084 4.179407 2.469494 3.773957 4.525673 3.172307 1.428326 5.059362 3.402021 2.463462 0.000000 7.159341 2.375982 2.376070 4.220263 1.472831 6.558638 5.143641 2.815640 7.351014 5.278264 2.430120 2.429651 0.000000 7.168765 2.776662 3.654155 3.730662 2.492087 6.087957 4.748582 2.456173 7.123921 5.079882 1.402872 2.837518 1.415696 0.000000 6.089983 3.652913 2.776208 3.747063 2.490985 5.909354 4.514916 2.458173 6.454598 4.574601 2.837898 1.403806 1.414391 2.469427 0.000000 2.434696 10.967025 10.571757 4.657619 10.110520 2.591477 3.926995 5.962745 1.521371 4.727176 7.090436 6.411500 8.670144 8.372024 7.803695 0.000000 3.238911 8.819453 8.867004 2.489560 8.159570 1.104713 2.154841 3.891337 2.169955 3.506363 4.718476 4.815030 6.690474 6.089432 6.164403 2.713303 0.000000 3.066183 9.377475 9.382951 3.203233 8.705338 1.110287 2.174690 4.495891 2.146868 2.802659 5.339342 5.343423 7.249904 6.681654 6.688559 2.915111 1.782709 0.000000 3.644352 8.129611 7.993587 3.263745 7.417983 2.812302 2.163366 3.887741 3.594539 1.106047 4.700585 4.425327 6.098854 5.751330 5.536914 4.920052 3.757598 2.569481 0.000000 2.453013 8.050219 7.444284 3.178585 7.111091 2.875522 2.142612 3.696241 2.976265 1.106337 4.896876 3.706981 5.810441 5.831347 4.880182 4.460271 3.893878 3.166636 1.778417 0.000000 4.015912 6.526042 6.219292 2.707130 5.719406 3.538001 2.187283 2.678732 4.259601 1.101301 3.555000 2.881248 4.451227 4.350998 3.829160 5.751621 4.322085 3.805209 1.798389 1.801059 0.000000 6.401894 4.848413 5.781833 2.657997 4.663717 4.693271 3.648302 2.176583 6.003396 4.365862 1.093994 3.449011 3.429746 2.174836 3.931582 7.081672 4.503883 5.137369 4.802790 5.315949 4.019947 0.000000 3.976928 5.779862 4.845174 2.702575 4.661247 4.274033 3.079781 2.182954 4.480178 3.223453 3.451967 1.094956 3.428073 3.932276 2.173173 5.834408 4.686038 5.150890 4.323023 3.200385 2.923175 4.346731 0.000000 8.183127 2.430259 3.975499 4.626129 2.689413 6.931801 5.645120 3.457465 8.063675 5.979770 2.184470 3.930174 2.170338 1.093087 3.448742 9.269248 6.860218 7.449810 6.542497 6.801266 5.237839 2.534206 5.024992 0.000000 6.469367 3.975005 2.430206 4.648777 2.688884 6.654215 5.297178 3.459615 7.004471 5.214036 3.930673 2.185123 2.169687 3.449341 1.093198 8.353068 6.976045 7.459721 6.208285 5.326043 4.464839 5.024421 2.530169 4.333365 0.000000 3.038169 10.857137 10.500791 4.665890 10.024416 2.975298 4.228285 5.945728 2.155509 5.276605 7.019740 6.413590 8.599699 8.283285 7.772618 1.107730 2.711885 3.521458 5.602862 5.096013 6.218478 6.994202 5.883013 9.157236 8.334066 0.000000 2.588247 11.716873 11.146979 5.526502 10.788679 3.517278 4.731188 6.757894 2.164923 5.318800 7.969322 7.033247 9.378170 9.201041 8.401271 1.100872 3.779990 3.782700 5.514396 4.843551 6.342969 8.044863 6.325352 10.142612 8.840503 1.792319 0.000000 3.254380 11.431431 11.214577 5.032752 10.658049 2.749151 4.240931 6.408448 2.184878 5.024427 7.406038 7.039210 9.194306 8.750370 8.441905 1.104979 2.776125 2.681996 4.991906 4.910596 6.087919 7.245708 6.574454 9.576659 9.076948 1.778908 1.809334 0.000000 1.6837440 0.1858544 0.1773738 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= 178 178 178 178 178 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 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= 7260 NPrTT= 37500 LenC2= 6271 LenP2D= 20838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.055504940258 -760.068870450945 -0.013365510687 -753.322211029092 6.746659421853 -760.127286758593 -6.805075729501 -760.340502090930 -0.213215332337 -760.292406489140 0.048095601790 -760.450151687608 -0.157745198468 -760.470563061670 -0.020411374062 -760.473225438492 -0.002662376822 -760.473723581053 -0.000498142561 -760.473911669688 -0.000188088635 -760.473930822435 -0.000019152747 -760.473940590832 -0.000009768397 -760.473954059530 -0.000013468698 -760.473957307316 -0.000003247786 -760.473940402267 0.000016905049 -760.473940567280 -0.000000165013 -760.473940532635 0.000000034645 -760.473940623755 -0.000000091120 -760.473940652407 -0.000000028652 -760.473940656645 -0.000000004238 -760.473940656731 -0.000000000086 -760.473940656748 -0.000000000016 -760.473940656751 -0.000000000003 -760.473940657 24 7.579213924368e+02 -3.791060800046e+03 1.264931549068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02208380e+00 9.49208802e-01 1.10916476e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004843113 -0.050510326 0.056871710 -0.057167152 0.078906304 -0.002242601 -0.028205028 -0.093348108 -0.001052393 -0.013132359 0.000089998 -0.009192873 0.069635494 0.011753006 0.002460384 -0.000692334 0.018486937 -0.011408103 0.006504712 0.005121002 0.001283091 0.019334951 0.002701193 0.000897371 0.010123844 0.041177110 -0.045089251 -0.005772029 -0.012041201 0.015274871 0.004042215 0.003870489 -0.000883731 0.005245846 -0.002568147 -0.000386724 0.009904121 0.001459121 -0.000165852 -0.014255609 0.006690206 0.000656156 -0.011722539 -0.010954247 0.000277901 0.015049967 -0.010831062 -0.009516075 -0.002377290 -0.005650325 0.005949800 0.000561584 -0.003585253 0.002508167 0.002641116 0.005758240 0.000776852 0.000445021 0.003988813 -0.003558002 -0.004618111 0.001058331 -0.002489800 0.001933980 0.002144656 -0.000407050 0.002564010 -0.001573749 -0.000267558 0.000410875 -0.002074493 0.000292276 -0.000292964 0.002103632 0.000289091 -0.003918175 0.001918103 -0.003079771 -0.001098122 -0.000925789 0.002697447 -0.000302912 0.006835559 -0.000495334 0.093348108 0.020886777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.494467447489 -760.494473303522 -0.000005856033 -760.494473237429 0.000000066093 -760.494473325092 -0.000000087664 -760.494473326944 -0.000000001851 -760.494473328220 -0.000000001276 -760.494473328374 -0.000000000154 -760.494473328398 -0.000000000024 -760.494473328399 0.000000000000 -760.494473328 9 7.569706048370e+02 -3.768309289215e+03 1.254243651867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.787516 -18.787476 -18.783885 -14.199104 -14.028283 -10.022878 -9.992057 -9.972480 -9.967445 -9.938500 -9.936074 -9.935687 -9.931294 -9.930427 -9.922986 -9.914044 -1.095599 -0.980905 -0.939940 -0.889668 -0.810341 -0.754097 -0.723841 -0.705521 -0.697126 -0.662386 -0.639325 -0.579259 -0.562057 -0.525864 -0.501740 -0.481335 -0.464962 -0.456824 -0.453804 -0.446411 -0.435386 -0.420196 -0.417648 -0.416509 -0.401814 -0.395954 -0.394245 -0.385562 -0.371717 -0.360959 -0.353202 -0.345715 -0.334899 -0.330559 -0.296078 -0.275080 -0.259489 -0.251162 -0.246022 -0.227731 -0.226255 -0.213110 -0.127855 -0.089897 -0.079067 -0.061612 -0.032283 0.060871 0.064198 0.077432 0.078982 0.094098 0.102988 0.106566 0.120567 0.121038 0.128048 0.134364 0.139863 0.141842 0.149542 0.156925 0.157927 0.160923 0.176465 0.178817 0.193271 0.198232 0.208412 0.212148 0.226364 0.238931 0.249411 0.257301 0.264440 0.270454 0.273513 0.293959 0.304076 0.315045 0.322003 0.323994 0.328422 0.333745 0.342694 0.351955 0.356454 0.360916 0.371376 0.382902 0.385732 0.400263 0.408677 0.409078 0.419501 0.440333 0.444357 0.457897 0.469416 0.479198 0.492048 0.496034 0.513674 0.527179 0.532210 0.545387 0.563171 0.597204 0.603669 0.606974 0.614464 0.624323 0.640221 0.683000 0.688324 0.690074 0.704219 0.733720 0.746376 0.762908 0.788679 0.824332 0.833528 0.845532 0.861365 0.870680 0.893714 0.898959 0.908268 0.945379 0.970106 0.977086 1.001408 1.020168 1.033744 1.045935 1.066669 1.099954 1.119977 1.156337 1.178976 1.195395 1.213923 1.232763 1.319779 1.345717 1.374550 1.441830 1.464269 1.553665 1.616433 1.749868 22.270652 22.366403 22.474240 22.514111 22.551739 22.592108 22.599099 22.605833 22.627547 22.686495 22.747224 31.355519 31.529321 41.460613 41.500535 41.565066 29.116812 29.117201 29.117012 22.046916 22.044786 15.958031 15.957752 15.955696 15.954717 15.953969 15.954347 15.954589 15.954562 15.954627 15.954774 15.954822 2.488978 2.640956 2.815238 1.915118 1.611342 1.677841 1.715800 1.634528 1.571274 1.409321 1.927886 1.495838 1.965775 1.399991 1.605938 2.277298 1.392642 1.689807 1.617619 1.178242 1.383384 1.569096 1.871017 1.304513 1.215657 1.371473 1.334801 1.251678 1.379261 1.536900 1.155683 1.325206 1.406810 1.783116 1.475461 1.555931 1.874644 1.733101 2.380415 2.364120 2.506019 1.724971 2.411838 2.012420 1.850200 1.427185 1.894801 1.689942 1.617331 1.418337 1.704630 1.178195 2.039477 1.308949 1.285158 1.280229 1.247347 1.079180 1.368490 1.294696 1.487340 1.354065 1.547243 1.532817 1.743711 1.609565 1.740849 1.311276 1.760790 1.825415 1.542522 1.312379 1.292673 1.784399 1.872724 1.592925 1.528747 1.431782 1.736987 1.767629 1.856024 1.616733 1.738016 1.568768 1.678257 1.686248 1.682657 1.897491 2.384940 2.002529 2.340924 1.738927 1.823242 2.247400 1.955873 1.806627 1.992991 2.177328 2.084009 2.390018 1.921891 2.155111 2.781455 2.438650 2.175246 2.676056 2.162272 2.858822 2.635588 1.983962 2.609508 2.252648 2.518012 2.528752 2.391573 2.416611 2.245892 2.265875 2.287076 2.564463 2.550650 2.318403 2.502028 2.728947 2.581340 2.784720 2.800866 2.870380 2.826222 2.913422 2.880533 2.983118 2.984116 2.902933 3.077453 2.552366 2.644187 2.688629 2.661297 2.656517 2.532361 2.577292 2.647861 2.548424 2.772615 3.475320 3.327516 2.986126 4.079904 4.852667 5.105829 5.362847 57.410214 57.416879 57.410139 57.411272 57.406582 57.386310 57.391589 57.377712 57.398677 57.398730 57.382462 80.066709 80.066984 105.851907 105.845926 105.838819 7.569706048370D+02 PT3424.200S 2018-04-17T15:10:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.175570 -0.198509 -0.197897 -0.072645 0.035221 -0.596228 0.140390 0.329282 0.255709 -0.783822 -0.375241 -0.360936 0.335920 -0.342990 -0.346777 -0.793529 0.262902 0.245334 0.240574 0.301769 0.252424 0.256785 0.258865 0.282663 0.282916 0.254049 0.259955 0.249389 0.00000 -10.02288 -9.99206 -9.97248 -9.96744 -9.93850 -9.93607 -9.93569 -9.93129 -9.93043 -9.92299 -9.91404 -1.09560 -0.98091 -0.93994 -0.88967 -0.81034 -0.75410 -0.72384 -0.70552 -0.69713 -0.66239 -0.63932 -0.57926 -0.56206 -0.52586 -0.50174 -0.48134 -0.46496 -0.45682 -0.45380 -0.44641 -0.43539 -0.42020 -0.41765 -0.41651 -0.40181 -0.39595 -0.39425 -0.38556 -0.37172 -0.36096 -0.35320 -0.34571 -0.33490 -0.33056 -0.29608 -0.27508 -0.25949 -0.25116 -0.24602 -0.22773 -0.22625 -0.21311 -0.12785 -0.08990 -0.07907 -0.06161 -0.03228 0.06087 0.06420 0.07743 0.07898 0.09410 0.10299 0.10657 0.12057 0.12104 0.12805 0.13436 0.13986 0.14184 0.14954 0.15693 0.15793 0.16092 0.17646 0.17882 0.19327 0.19823 0.20841 0.21215 0.22636 0.23893 0.24941 0.25730 0.26444 0.27045 0.27351 0.29396 0.30408 0.31504 0.32200 0.32399 0.32842 0.33374 0.34269 0.35195 0.35645 0.36092 0.37138 0.38290 0.38573 0.40026 0.40868 0.40908 0.41950 0.44033 0.44436 0.45790 0.46942 0.47920 0.49205 0.49603 0.51367 0.52718 0.53221 0.54539 0.56317 0.59720 0.60367 0.60697 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13255 0.85914 0.97808 0.86776 1.25496 1.11070 0.99916 0.40976 0.26519 0.33395 1.13276 0.85884 0.98995 0.93063 1.17953 1.06290 1.04465 0.35444 0.29449 0.37411 1.13276 0.85884 0.99001 0.93051 1.33067 0.91143 1.04500 0.43586 0.21224 0.37414 1.15961 0.83047 0.87144 0.74885 0.95401 0.90978 1.09868 -0.07142 0.28784 0.27540 1.15966 0.83047 0.89394 0.64654 1.00304 0.94342 0.96249 0.17156 0.05891 0.30917 1.17423 0.81407 0.72687 0.69452 0.87184 0.89046 0.93884 0.09841 0.14601 0.23735 1.17456 0.81406 0.77602 0.39341 0.89286 0.71097 0.89098 -0.05795 0.16703 0.07395 1.17442 0.81401 0.76966 0.39276 0.85392 0.93610 0.77678 -0.08852 -0.11265 0.21114 1.17474 0.81393 0.80004 0.34003 0.86910 0.84854 0.69894 0.04697 0.03496 0.12407 1.17417 0.81429 0.72515 0.71432 0.94792 0.93539 0.86017 0.23115 0.21596 0.14400 1.17436 0.81407 0.75039 0.56183 0.90986 0.93059 0.77908 0.02642 0.17477 0.23798 1.17436 0.81407 0.75063 0.54798 0.92905 0.91101 0.78118 0.07881 0.09668 0.24624 1.17437 0.81405 0.76562 0.36193 0.77820 0.94340 0.86051 -0.07875 -0.20742 0.21446 1.17439 0.81406 0.75657 0.54983 0.94452 0.92331 0.74380 0.12074 0.09655 0.21528 1.17439 0.81404 0.75601 0.55827 0.92050 0.94849 0.74236 0.08136 0.13910 0.21397 1.17420 0.81430 0.72812 0.71598 0.87804 0.94544 0.91471 0.15370 0.22918 0.20279 0.50461 0.22312 0.50252 0.25416 0.50527 0.26288 0.49738 0.21532 0.50804 0.24065 0.51219 0.23144 0.51186 0.22563 0.50680 0.20706 0.50645 0.20714 0.50041 0.24848 0.50447 0.23334 0.50580 0.25644 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.211250 -0.222294 -0.221456 -0.064651 0.020800 -0.592609 0.164106 0.272394 0.248685 -0.762521 -0.359362 -0.330005 0.373644 -0.339048 -0.348494 -0.756467 0.272266 0.243316 0.231849 0.287293 0.251309 0.256372 0.262509 0.286137 0.286406 0.251112 0.262197 0.237761 0.00000 3.47209442e+00 1.20129588e+00 3.40132880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8252 3.0534 0.8645 9.3784 -108.9831 -93.6978 -92.1107 5.3622 -3.3299 2.5889 -10.7192 4.5661 6.1531 5.3622 -3.3299 2.5889 306.5942 1.5324 -8.3163 -14.4516 53.1345 -12.5224 -4.2885 -3.1289 -8.3511 13.1246 -6999.8772 -599.4431 -380.4080 58.3539 -379.9725 11.3950 22.3746 -210.7955 36.6727 -1287.3886 -1116.2428 -170.2195 64.6450 -74.9762 15.7015 0 -760.4944733 5.763E-9 1.614E-5 -7.9694742,3.3947648,4.5747094,3.9866607,-2.4756874,1.9247961 C01 [X(C11H12N2O3)] 3.4720944 1.2012959 0.3401329 @ 0.000007182 0.000001240 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-0.000000371 -0.000001070 -0.000005194 208.12929999999994 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294419 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9644.inp" -scrdir="/scratch/" chk=000294419-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 000294419 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000188 0.000047 0.069856 0.024768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.488865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.6005456823 184 432 184 58 58 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.524603 0.000000 8.803209 2.283829 0.000000 3.768117 6.401802 6.410613 0.000000 8.523846 1.295042 1.294977 5.692866 0.000000 2.463577 8.767351 8.653908 2.408337 8.026446 0.000000 2.878648 7.361482 7.225094 1.305273 6.598294 1.519589 0.000000 4.735053 5.030030 5.031128 1.407152 4.288462 3.762491 2.421032 0.000000 1.257498 9.671423 9.226698 3.452283 8.784404 1.546302 2.571545 4.679923 0.000000 3.123271 7.441061 7.133834 2.516352 6.625944 2.590063 1.515841 3.035875 3.257532 0.000000 6.079889 4.178941 4.805611 2.445381 3.774138 4.758391 3.500701 1.426339 5.888924 4.063607 0.000000 4.761416 4.805084 4.179407 2.469494 3.773957 4.525673 3.172307 1.428326 5.059362 3.402021 2.463462 0.000000 7.159341 2.375982 2.376070 4.220263 1.472831 6.558638 5.143640 2.815640 7.351014 5.278264 2.430120 2.429650 0.000000 7.168765 2.776663 3.654155 3.730662 2.492087 6.087957 4.748582 2.456173 7.123922 5.079882 1.402872 2.837518 1.415696 0.000000 6.089983 3.652913 2.776208 3.747063 2.490985 5.909354 4.514916 2.458172 6.454598 4.574601 2.837897 1.403806 1.414391 2.469428 0.000000 2.434696 10.967026 10.571757 4.657619 10.110520 2.591477 3.926995 5.962746 1.521372 4.727177 7.090437 6.411501 8.670144 8.372025 7.803695 0.000000 3.238911 8.819454 8.867003 2.489560 8.159569 1.104713 2.154841 3.891337 2.169954 3.506363 4.718476 4.815029 6.690474 6.089433 6.164402 2.713303 0.000000 3.066183 9.377476 9.382951 3.203233 8.705338 1.110288 2.174690 4.495892 2.146868 2.802659 5.339343 5.343423 7.249905 6.681655 6.688560 2.915112 1.782709 0.000000 3.644351 8.129611 7.993587 3.263745 7.417983 2.812302 2.163365 3.887742 3.594539 1.106047 4.700585 4.425327 6.098854 5.751330 5.536914 4.920053 3.757598 2.569480 0.000000 2.453013 8.050219 7.444283 3.178585 7.111090 2.875522 2.142611 3.696241 2.976264 1.106337 4.896876 3.706980 5.810440 5.831347 4.880181 4.460272 3.893878 3.166636 1.778418 0.000000 4.015911 6.526042 6.219292 2.707130 5.719405 3.538001 2.187282 2.678732 4.259600 1.101300 3.555000 2.881247 4.451227 4.350998 3.829160 5.751621 4.322084 3.805209 1.798390 1.801059 0.000000 6.401894 4.848414 5.781833 2.657997 4.663717 4.693271 3.648302 2.176584 6.003396 4.365862 1.093995 3.449011 3.429746 2.174836 3.931582 7.081672 4.503883 5.137370 4.802790 5.315949 4.019946 0.000000 3.976928 5.779863 4.845174 2.702575 4.661247 4.274033 3.079780 2.182953 4.480177 3.223452 3.451967 1.094957 3.428073 3.932277 2.173174 5.834408 4.686037 5.150890 4.323023 3.200384 2.923175 4.346732 0.000000 8.183127 2.430259 3.975499 4.626129 2.689413 6.931801 5.645121 3.457464 8.063674 5.979770 2.184470 3.930174 2.170339 1.093087 3.448742 9.269248 6.860218 7.449810 6.542497 6.801265 5.237839 2.534206 5.024992 0.000000 6.469367 3.975006 2.430206 4.648777 2.688884 6.654215 5.297178 3.459614 7.004471 5.214036 3.930673 2.185123 2.169687 3.449342 1.093198 8.353068 6.976044 7.459721 6.208286 5.326042 4.464839 5.024422 2.530169 4.333365 0.000000 3.038169 10.857137 10.500790 4.665889 10.024415 2.975298 4.228285 5.945728 2.155509 5.276605 7.019740 6.413589 8.599699 8.283285 7.772618 1.107729 2.711884 3.521458 5.602862 5.096013 6.218477 6.994202 5.883012 9.157236 8.334065 0.000000 2.588247 11.716873 11.146979 5.526502 10.788679 3.517278 4.731188 6.757894 2.164923 5.318800 7.969322 7.033247 9.378169 9.201041 8.401271 1.100872 3.779989 3.782700 5.514395 4.843551 6.342968 8.044863 6.325352 10.142612 8.840503 1.792319 0.000000 3.254380 11.431431 11.214576 5.032751 10.658048 2.749150 4.240931 6.408448 2.184878 5.024427 7.406039 7.039210 9.194306 8.750370 8.441905 1.104979 2.776124 2.681996 4.991906 4.910596 6.087918 7.245707 6.574454 9.576659 9.076947 1.778908 1.809334 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,11,12,14,15,6,7,9,8,13,4,5,1,2,3/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:28O1O1O1N2NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s4;s1s6;s7;s8;s8;s5;s11s13;s12s13;s9;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6837439 0.1858544 0.1773738 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= 7260 NPrTT= 37500 LenC2= 6271 LenP2D= 20838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.056685559172 -760.073754530651 -0.017068971480 -753.516681061359 6.557073469292 -760.106139113358 -6.589458051999 -760.321609588207 -0.215470474849 -760.351810746133 -0.030201157926 -760.460738812683 -0.108928066550 -760.485053241741 -0.024314429058 -760.488262205655 -0.003208963914 -760.494000735282 -0.005738529627 -760.494435971236 -0.000435235954 -760.494447704082 -0.000011732845 -760.494451592930 -0.000003888849 -760.494467280192 -0.000015687261 -760.494425600025 0.000041680167 -760.494472639140 -0.000047039115 -760.494474925784 -0.000002286645 -760.494474924990 0.000000000795 -760.494475041429 -0.000000116439 -760.494475064643 -0.000000023214 -760.494475065929 -0.000000001286 -760.494475066268 -0.000000000339 -760.494475066333 -0.000000000065 -760.494475066345 -0.000000000012 -760.494475066 24 7.569705743121e+02 -3.768308903515e+03 1.254243308454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 9.69D+02 2.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 5.44D+02 5.29D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 1.29D+00 1.27D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.15D-03 5.87D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 2.07D-07 5.30D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.56D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 4.36D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.049 9.310 137.793 -3.721 2.106 85.030 518.391 27.587 353.489 -4.448 10.572 139.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.400S 2018-04-23T02:17:17.000+02:00 -18.78752 -18.78748 -18.78388 -14.19910 -14.02829 -10.02287 -9.99206 -9.97249 -9.96745 -9.93850 -9.93608 -9.93570 -9.93131 -9.93044 -9.92298 -9.91404 -1.09560 -0.98090 -0.93994 -0.88967 -0.81035 -0.75410 -0.72384 -0.70553 -0.69713 -0.66238 -0.63933 -0.57926 -0.56206 -0.52587 -0.50174 -0.48134 -0.46496 -0.45683 -0.45381 -0.44641 -0.43539 -0.42020 -0.41765 -0.41651 -0.40182 -0.39595 -0.39425 -0.38556 -0.37172 -0.36096 -0.35321 -0.34572 -0.33490 -0.33056 -0.29608 -0.27509 -0.25949 -0.25117 -0.24602 -0.22773 -0.22626 -0.21312 -0.12786 -0.08990 -0.07907 -0.06162 -0.03229 0.06086 0.06419 0.07744 0.07897 0.09411 0.10298 0.10657 0.12058 0.12105 0.12805 0.13436 0.13986 0.14184 0.14953 0.15693 0.15792 0.16092 0.17645 0.17882 0.19326 0.19823 0.20840 0.21213 0.22636 0.23893 0.24940 0.25728 0.26438 0.27044 0.27347 0.29393 0.30404 0.31504 0.32198 0.32401 0.32840 0.33374 0.34270 0.35195 0.35641 0.36090 0.37136 0.38281 0.38572 0.40022 0.40868 0.40907 0.41951 0.44032 0.44437 0.45788 0.46943 0.47919 0.49203 0.49603 0.51367 0.52717 0.53223 0.54539 0.56318 0.59721 0.60371 0.60697 0.61448 0.62436 0.64025 0.68301 0.68833 0.69008 0.70422 0.73370 0.74636 0.76293 0.78867 0.82432 0.83353 0.84554 0.86136 0.87068 0.89373 0.89895 0.90826 0.94536 0.97009 0.97709 1.00142 1.02014 1.03371 1.04593 1.06666 1.09996 1.11998 1.15634 1.17896 1.19536 1.21387 1.23275 1.31977 1.34570 1.37453 1.44184 1.46428 1.55367 1.61643 1.74989 22.27064 22.36641 22.47424 22.51410 22.55173 22.59211 22.59909 22.60584 22.62754 22.68648 22.74721 31.35552 31.52930 41.46061 41.50054 41.56507 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.211276 -0.222292 -0.221457 -0.064542 0.020816 -0.592636 0.164166 0.272210 0.248753 -0.762532 -0.359387 -0.329914 0.373721 -0.339021 -0.348620 -0.756470 0.272256 0.243312 0.231821 0.287234 0.251310 0.256377 0.262519 0.286138 0.286455 0.251115 0.262194 0.237750 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 O O O N N C C C C C C C C C C C -0.211276 -0.222292 -0.221457 -0.064542 0.020816 -0.077069 0.164166 0.272210 0.248753 0.007834 -0.103010 -0.067395 0.373721 -0.052883 -0.062164 -0.005411 0.00000 -3.48103934e+00 -1.17643002e+00 3.35238885e-01 2.73048527e+02 9.31023210e+00 1.37792985e+02 -3.72117834e+00 2.10590560e+00 8.50299764e+01 -6.8914 -0.0003 -0.0003 0.0005 2.2622 6.2965 26.9335 32.0324 36.1434 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 26.6772 32.0233 36.0806 60.0285 73.6617 75.4524 105.9047 149.4952 158.2513 182.6000 233.9843 251.9931 296.1211 323.3772 387.1024 408.6376 414.7209 455.7037 475.2758 497.5011 518.3209 536.4533 616.7518 621.6394 638.0161 668.3950 726.3246 741.9552 787.0475 799.5896 819.2470 833.6584 854.6503 889.5509 949.6980 980.1665 981.1054 986.5364 996.8049 1030.9342 1050.1489 1094.8820 1105.0738 1155.2233 1167.6515 1175.1138 1223.4348 1246.0423 1265.6546 1289.4855 1304.0475 1347.5294 1370.6254 1378.1999 1383.4018 1421.9083 1430.1228 1442.7614 1453.1306 1454.9657 1463.0946 1472.7428 1575.2799 1602.6970 1637.9256 1674.2411 2976.4378 2981.7469 2984.1628 3060.4241 3064.1616 3069.5434 3110.5705 3124.7960 3151.1347 3160.5070 3181.7688 3185.6037 5.0234 4.5027 5.2643 4.7071 4.1132 5.9727 1.1068 1.8187 2.4269 2.6234 7.2967 3.7130 3.8495 3.6505 3.1932 4.0033 3.8559 2.3150 3.5044 5.8124 3.6433 4.3476 5.4836 5.3319 5.1717 4.5279 5.3980 5.7607 4.2875 4.2393 2.0760 1.2441 1.7126 2.6686 1.7603 1.3437 1.3776 1.3524 2.8882 1.7635 1.9529 3.2145 1.2817 1.7521 2.1671 1.3369 5.3051 2.4967 2.6988 1.2904 1.9925 6.6443 1.2301 1.2537 7.4810 1.1230 4.3508 1.0671 1.0596 1.0700 1.3751 1.6354 8.0621 6.4686 7.6076 8.9286 1.0598 1.0377 1.0411 1.0951 1.0962 1.0955 1.1001 1.1005 1.0901 1.0894 1.0952 1.0967 0.0021 0.0027 0.0040 0.0100 0.0131 0.0200 0.0073 0.0239 0.0358 0.0515 0.2354 0.1389 0.1989 0.2249 0.2819 0.3939 0.3907 0.2832 0.4664 0.8476 0.5767 0.7372 1.2290 1.2140 1.2403 1.1918 1.6778 1.8685 1.5648 1.5969 0.8209 0.5094 0.7370 1.2442 0.9354 0.7606 0.7813 0.7755 1.6908 1.1043 1.2689 2.2704 0.9222 1.3777 1.7408 1.0877 4.6785 2.2840 2.5472 1.2641 1.9963 7.1084 1.3616 1.4031 8.4354 1.3377 5.2428 1.3087 1.3183 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