Gaussian 09 GINC-KIMIK2028 CBGUSER 000242645 EM64L-G09RevD.01 16-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19540.inp" -scrdir="/scratch/" chk=000242645.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 000242645 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 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 R30 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 14 15 15 15 17 17 17 15 16 12 13 16 6 13 22 8 9 8 10 12 18 11 19 11 20 21 14 16 23 24 25 17 26 27 28 29 30 1.4687 1.369 1.2107 1.2073 1.1978 1.4358 1.3955 1.0282 1.4091 1.4064 1.3976 1.4012 1.5044 1.088 1.395 1.0962 1.3981 1.0924 1.0914 1.5012 1.5538 1.1017 1.0972 1.0982 1.5119 1.106 1.1046 1.0981 1.1014 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 15 6 6 13 5 5 8 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 2 2 7 3 3 5 12 12 12 23 23 24 1 1 1 17 17 26 1 1 4 15 15 15 28 28 29 1 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 22 22 8 9 9 10 12 12 7 18 18 11 19 19 11 20 20 10 21 21 7 14 14 5 16 16 23 24 25 24 25 25 17 26 27 26 27 27 4 13 13 28 29 30 29 30 30 118.4566 125.3032 116.2279 118.1753 117.1169 122.2977 120.5819 120.5185 121.2901 118.1877 119.1704 120.6253 120.2026 119.2669 120.6647 120.0674 119.7799 119.6629 120.5536 120.6775 119.4881 119.8335 121.1904 121.963 116.8378 126.3676 121.2421 112.3662 110.7387 112.5747 111.3347 107.599 106.5097 107.8102 110.0127 100.4342 108.1385 113.6266 112.9 110.8977 124.6892 107.6141 127.6965 111.2692 111.4073 112.0685 107.0189 107.4932 107.326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 13 13 22 22 6 6 22 22 5 5 9 9 5 5 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 2 2 2 7 7 7 3 3 5 5 1 1 1 26 26 26 27 27 27 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 26 27 4 13 8 9 8 9 3 16 3 16 7 18 7 18 11 19 11 19 6 18 6 18 11 20 11 20 2 14 2 14 10 21 10 21 9 21 9 21 23 24 25 23 24 25 1 4 1 4 28 29 30 28 29 30 28 29 30 75.8934 -164.0554 -47.8244 -2.1074 177.762 178.097 -2.5865 4.4614 -176.2222 -1.1745 177.0422 172.3486 -9.4348 179.6033 -0.8596 0.2745 179.8116 -179.7544 0.5891 -0.4611 179.8823 0.3422 -179.1968 179.629 0.0899 -0.7673 178.5474 179.9242 -0.7611 -145.864 35.194 33.4389 -145.5031 0.0325 -179.6203 179.6911 0.0383 0.5776 -179.7708 -178.7309 0.9208 -17.0397 -137.5401 101.262 161.8936 41.3931 -79.8048 -137.521 42.3433 44.1585 -135.9771 173.2285 -67.4333 52.8388 61.5311 -179.1308 -58.8587 -65.8728 53.4654 173.7375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7142 LenP2D= 23250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00379 0.00517 0.00611 0.00715 0.01085 0.01528 0.01661 0.01754 0.01966 0.02012 0.02066 0.02078 0.02090 0.02095 0.02111 0.02136 0.02390 0.03396 0.04123 0.05132 0.05424 0.05619 0.05695 0.05884 0.07116 0.07254 0.11701 0.13774 0.14662 0.15373 0.15920 0.15996 0.16000 0.16001 0.16003 0.16011 0.16032 0.16041 0.16060 0.20796 0.21686 0.22007 0.23178 0.23543 0.23809 0.24693 0.24967 0.25005 0.25015 0.25049 0.26205 0.26630 0.28651 0.31131 0.31785 0.32495 0.33037 0.33192 0.33415 0.33496 0.33603 0.33823 0.33915 0.33989 0.34063 0.34541 0.34647 0.35088 0.35465 0.37754 0.40884 0.41587 0.42939 0.43767 0.45181 0.45367 0.45863 0.46619 0.52163 0.53390 0.84921 1.00177 1.04612 RFO step: Lambda=-4.44366536D-08. 1 2 0.00113072 0.00000068 0.00000052 0.00000022 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 R30 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 A47 A48 A49 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 2.83889 2.65400 2.39123 2.38186 2.34730 2.68525 2.62137 1.94000 2.68154 2.68647 2.67417 2.68705 2.84653 2.07268 2.66933 2.06291 2.65995 2.06817 2.06945 2.88357 2.92622 2.07922 2.09033 2.09029 2.89089 2.08131 2.08595 2.08933 2.08370 2.08527 2.03602 2.23615 2.05042 1.99661 2.04764 2.14418 2.09136 2.08262 2.13220 2.06837 2.10556 2.08146 2.09617 2.07960 2.08637 2.11721 2.09167 2.06367 2.12785 2.11557 2.07526 2.09236 2.10225 2.10242 2.07852 2.20872 2.10144 1.97302 1.90158 1.93897 1.93942 1.90259 1.90258 1.87806 1.93040 1.80761 1.88220 1.96375 1.94836 1.92499 2.17114 1.93829 2.17374 1.90938 1.93675 1.94044 1.88526 1.88760 1.90293 1.50069 -2.67469 -0.63432 0.02233 -3.12412 3.13643 -0.00714 -0.00477 3.13486 -0.00156 3.13724 3.13964 -0.00474 3.13845 -0.00326 -0.00124 3.14024 -3.13861 0.00327 0.00097 -3.14034 0.00061 -3.14086 -3.14050 0.00122 0.00028 3.14150 3.14140 -0.00057 3.14053 -0.00059 -0.00058 3.14149 -0.00009 3.14146 3.14121 -0.00043 -0.00054 3.14110 3.14144 -0.00010 0.00041 -2.09586 2.09694 3.14152 1.04525 -1.04514 -3.13491 0.00181 0.00928 -3.13719 3.07270 -1.13204 0.98908 1.06056 3.13901 -1.02306 -1.11467 0.96378 3.08489 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00005 0.00005 -0.00006 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00007 0.00002 0.00004 -0.00006 0.00016 -0.00006 0.00002 -0.00009 0.00003 0.00006 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00050 -0.00051 -0.00052 0.00000 0.00010 0.00046 0.00049 0.00024 0.00027 0.00013 -0.00009 0.00034 0.00012 0.00010 0.00011 0.00008 0.00008 -0.00005 -0.00007 -0.00002 -0.00004 -0.00006 -0.00007 -0.00017 -0.00018 0.00000 -0.00003 0.00010 0.00007 0.00068 0.00048 0.00057 0.00037 -0.00004 -0.00007 -0.00002 -0.00005 0.00005 0.00008 0.00008 0.00011 -0.00134 -0.00142 -0.00153 -0.00114 -0.00122 -0.00133 0.00005 0.00016 0.00026 0.00036 -0.00014 -0.00014 -0.00011 -0.00011 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00021 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00017 0.00009 -0.00006 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00009 0.00014 0.00006 0.00003 -0.00008 -0.00002 0.00002 0.00008 -0.00004 -0.00001 -0.00002 0.00009 -0.00016 -0.00007 0.00003 0.00005 0.00004 0.00006 -0.00012 0.00006 -0.00010 0.00009 0.00000 0.00000 -0.00004 0.00004 -0.00145 -0.00146 -0.00152 0.00028 0.00003 0.00119 0.00130 0.00063 0.00075 -0.00034 -0.00002 0.00021 0.00052 0.00027 0.00031 0.00016 0.00020 -0.00020 -0.00035 -0.00008 -0.00023 -0.00011 -0.00014 0.00000 -0.00004 -0.00003 -0.00003 -0.00013 -0.00012 -0.00021 -0.00017 -0.00010 -0.00007 -0.00006 0.00004 0.00010 0.00020 0.00011 0.00001 0.00011 0.00001 0.00026 0.00031 0.00027 0.00022 0.00027 0.00024 -0.00059 -0.00084 -0.00088 -0.00114 -0.00039 -0.00039 -0.00028 -0.00027 -0.00027 -0.00016 -0.00039 -0.00039 -0.00027 0.00005 -0.00002 0.00003 0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00009 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00026 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00015 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00015 0.00016 -0.00001 0.00005 -0.00004 -0.00009 0.00018 0.00002 -0.00002 -0.00010 0.00000 0.00015 -0.00020 -0.00007 0.00002 0.00003 0.00006 0.00003 -0.00012 0.00009 -0.00010 0.00009 0.00000 0.00000 -0.00006 0.00006 -0.00196 -0.00198 -0.00204 0.00028 0.00013 0.00165 0.00179 0.00087 0.00101 -0.00021 -0.00011 0.00055 0.00065 0.00037 0.00042 0.00024 0.00028 -0.00025 -0.00042 -0.00010 -0.00028 -0.00017 -0.00021 -0.00017 -0.00022 -0.00003 -0.00006 -0.00003 -0.00005 0.00047 0.00031 0.00047 0.00031 -0.00010 -0.00003 0.00008 0.00015 0.00017 0.00009 0.00019 0.00012 -0.00108 -0.00112 -0.00126 -0.00092 -0.00095 -0.00109 -0.00053 -0.00069 -0.00063 -0.00078 -0.00053 -0.00053 -0.00039 -0.00038 -0.00038 -0.00024 -0.00050 -0.00050 -0.00036 2.83894 2.65398 2.39126 2.38190 2.34733 2.68521 2.62137 1.94001 2.68153 2.68649 2.67423 2.68705 2.84644 2.07266 2.66929 2.06292 2.65996 2.06817 2.06945 2.88362 2.92596 2.07924 2.09032 2.09029 2.89086 2.08130 2.08595 2.08934 2.08368 2.08527 2.03587 2.23617 2.05039 1.99662 2.04765 2.14417 2.09136 2.08259 2.13219 2.06841 2.10556 2.08148 2.09615 2.07960 2.08632 2.11726 2.09169 2.06362 2.12788 2.11557 2.07527 2.09235 2.10223 2.10227 2.07868 2.20871 2.10149 1.97297 1.90149 1.93915 1.93944 1.90257 1.90247 1.87806 1.93055 1.80741 1.88212 1.96377 1.94839 1.92506 2.17117 1.93817 2.17383 1.90928 1.93684 1.94044 1.88527 1.88753 1.90299 1.49874 -2.67667 -0.63636 0.02261 -3.12400 3.13807 -0.00535 -0.00390 3.13587 -0.00177 3.13714 3.14019 -0.00409 3.13882 -0.00284 -0.00100 3.14052 -3.13886 0.00285 0.00087 -3.14061 0.00044 -3.14108 -3.14067 0.00100 0.00024 3.14144 3.14137 -0.00062 3.14100 -0.00028 -0.00012 -3.14139 -0.00019 3.14143 3.14129 -0.00027 -0.00037 3.14119 -3.14155 0.00001 -0.00068 -2.09698 2.09568 3.14060 1.04430 -1.04623 -3.13545 0.00112 0.00865 -3.13797 3.07217 -1.13257 0.98869 1.06018 3.13862 -1.02331 -1.11517 0.96327 3.08453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.006168 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229733e-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 R30 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 14 15 15 15 17 17 17 15 16 12 13 16 6 13 22 8 9 8 10 12 18 11 19 11 20 21 14 16 23 24 25 17 26 27 28 29 30 1.5023 1.4044 1.2654 1.2604 1.2421 1.421 1.3872 1.0266 1.419 1.4216 1.4151 1.4219 1.5063 1.0968 1.4125 1.0916 1.4076 1.0944 1.0951 1.5259 1.5485 1.1003 1.1062 1.1061 1.5298 1.1014 1.1038 1.1056 1.1026 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 15 6 6 13 5 5 8 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 2 2 7 3 3 5 12 12 12 23 23 24 1 1 1 17 17 26 1 1 4 15 15 15 28 28 29 1 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 13 22 22 8 9 9 10 12 12 7 18 18 11 19 19 11 20 20 10 21 21 7 14 14 5 16 16 23 24 25 24 25 25 17 26 27 26 27 27 4 13 13 28 29 30 29 30 30 116.6556 128.1221 117.4806 114.3973 117.3211 122.8526 119.8262 119.3251 122.1662 118.5087 120.6394 119.2592 120.1014 119.1524 119.5403 121.3073 119.8438 118.2396 121.9166 121.2131 118.9037 119.8832 120.45 120.4596 119.0904 126.5505 120.4038 113.0455 108.9524 111.0945 111.1205 109.0106 109.0097 107.6046 110.6037 103.5687 107.842 112.5146 111.6326 110.2941 124.3974 111.0561 124.5459 109.3992 110.9676 111.1792 108.0177 108.1513 109.03 -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 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 16 16 16 15 15 13 13 22 22 6 6 22 22 5 5 9 9 5 5 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 2 2 2 7 7 7 3 3 5 5 1 1 1 26 26 26 27 27 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 16 16 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 26 27 4 13 8 9 8 9 3 16 3 16 7 18 7 18 11 19 11 19 6 18 6 18 11 20 11 20 2 14 2 14 10 21 10 21 9 21 9 21 23 24 25 23 24 25 1 4 1 4 28 29 30 28 29 30 28 29 85.9834 -153.2484 -36.3438 1.2793 -178.9992 179.7039 -0.4089 -0.2732 179.614 -0.0895 179.7509 179.8882 -0.2714 179.82 -0.187 -0.0708 179.9223 -179.829 0.1876 0.0555 -179.928 0.0348 -179.9582 -179.9373 0.0697 0.0158 179.9944 179.9889 -0.0324 179.9389 -0.0337 -0.0334 -180.006 -0.0051 179.9924 179.978 -0.0245 -0.0307 179.9718 -180.0085 -0.006 0.0233 -120.084 120.1456 179.9959 59.8885 -59.8818 -179.6172 0.1037 0.5314 -179.7476 176.0527 -64.8609 56.67 60.7654 179.8518 -58.6173 -63.8659 55.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.203231 0.000000 3.388889 7.608136 0.000000 2.274894 9.447063 2.999928 0.000000 2.682789 5.965184 2.324437 3.501370 0.000000 4.072319 4.745447 2.947960 4.836088 1.435757 0.000000 6.165992 2.369653 5.301107 7.172973 3.711431 2.420439 0.000000 4.798329 3.565120 4.335363 5.884431 2.427209 1.409117 1.397561 0.000000 5.020751 5.026800 2.836077 5.391796 2.489459 1.406448 2.805880 2.445468 0.000000 6.828102 2.874930 5.242173 7.561918 4.230858 2.796033 1.401190 2.430098 2.427149 0.000000 6.336182 4.249499 4.175557 6.776738 3.749927 2.417125 2.421598 2.805371 1.395004 1.398139 0.000000 7.200818 1.210675 6.746454 8.390813 4.956648 3.813419 1.504357 2.529852 4.309678 2.493551 3.784650 0.000000 2.361306 7.226390 1.207282 2.474888 1.395513 2.514885 4.929155 3.747776 2.994595 5.191410 4.387185 6.266028 0.000000 7.219605 2.375661 7.293043 8.442729 5.240156 4.386277 2.560474 3.010361 5.185500 3.759630 4.921221 1.501247 6.616414 0.000000 1.468680 9.412555 4.710988 2.767787 4.106051 5.495335 7.480976 6.096848 6.485888 8.234610 7.795482 8.397910 3.758797 8.255897 0.000000 1.368969 8.392585 2.412000 1.197774 2.451943 3.838394 6.162394 4.851246 4.523897 6.612423 5.908360 7.366332 1.553814 7.480885 2.438677 0.000000 2.441892 9.695734 5.482112 3.147879 4.599666 5.967793 7.801068 6.409063 7.066833 8.670596 8.342617 8.596684 4.440222 8.208575 1.511934 3.097505 0.000000 4.541949 3.853246 4.855489 5.875192 2.640036 2.175131 2.160232 1.087953 3.433101 3.415756 3.893307 2.747964 4.034988 2.723734 5.680523 4.835550 5.854849 0.000000 4.952923 6.100371 2.122162 4.965420 2.746091 2.180029 3.902113 3.441541 1.096242 3.419118 2.163368 5.405799 2.699027 6.254791 6.401636 4.236373 7.073013 4.343752 0.000000 7.909747 2.623554 6.252523 8.641558 5.322869 3.888225 2.161377 3.415521 3.418212 1.092356 2.168131 2.679057 6.266389 4.045696 9.310934 7.701059 9.739996 4.311852 4.321888 0.000000 7.147190 4.936619 4.602225 7.389706 4.637565 3.406272 3.410611 3.896804 2.153185 2.159705 1.091437 4.652478 5.054121 5.861545 8.615561 6.604038 9.218424 4.984733 2.481493 2.496456 0.000000 2.309671 6.025478 3.202608 3.606539 1.028176 2.103176 3.948688 2.555468 3.380907 4.751298 4.519508 4.963705 2.087959 4.998171 3.580500 2.535502 3.932377 2.321062 3.757303 5.821910 5.486108 0.000000 8.279323 2.550543 8.379599 9.514316 6.341016 5.464882 3.478513 4.093266 6.186837 4.519883 5.781603 2.153789 7.715837 1.101697 9.268176 8.566183 9.161252 3.810685 7.265669 4.579115 6.644649 6.081012 0.000000 6.994852 3.191771 6.987620 7.979681 4.972414 4.208556 2.748847 2.978727 5.020939 3.874970 4.873234 2.173046 6.301837 1.097164 8.024426 7.119159 7.838703 2.711774 6.033147 4.270115 5.812592 4.752751 1.774384 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2.616202 4.639355 6.015645 7.960839 6.583646 7.005543 8.734729 8.308062 8.844113 4.310401 8.467542 2.171324 2.920132 1.101402 6.137138 6.916811 9.810338 9.127118 4.131338 9.433850 7.973436 7.950654 3.116470 2.517526 1.768295 0.000000 2.670489 8.933895 5.645222 3.719161 4.323700 5.573850 7.161064 5.797478 6.795496 8.147256 7.981033 7.822099 4.499231 7.310634 2.176000 3.425665 1.096792 5.119181 6.966703 9.187093 8.926395 3.498040 8.220523 6.942419 6.642470 2.568767 3.108946 1.769975 1.770748 0.000000 0.8714294 0.2041941 0.1711832 -10.04862 -10.03185 -9.99514 -9.97657 -9.97168 -9.92795 -9.92587 -9.91713 -9.91441 -9.91437 -9.90828 -9.90295 -1.05695 -1.00635 -0.98752 -0.97649 -0.88557 -0.79942 -0.73432 -0.71796 -0.70127 -0.67718 -0.64357 -0.60061 -0.58987 -0.56054 -0.53796 -0.51489 -0.50339 -0.46683 -0.45328 -0.44800 -0.43905 -0.43086 -0.42072 -0.41435 -0.41032 -0.40697 -0.40346 -0.38618 -0.38072 -0.37675 -0.36723 -0.35451 -0.35226 -0.34314 -0.33452 -0.33200 -0.32369 -0.32191 -0.29106 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 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 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0.25551 0.51408 0.25994 0.51082 0.25388 0.50907 0.25803 0.50789 0.22726 0.51133 0.26755 2.0811 -4.9324 -0.3877 5.3674 -111.3851 -91.5777 -104.0079 -16.4277 -17.8176 -0.8222 -9.0615 10.7459 -1.6844 -16.4277 -17.8176 -0.8222 116.2627 5.5686 20.0236 -29.5452 -31.8840 9.1718 5.1169 3.6410 3.8058 1.7420 -6549.4218 -1415.2144 -280.0030 -281.1009 -567.2060 8.3870 -92.6161 -131.7666 -107.5960 -1138.1928 -1151.0188 -295.5550 -75.8023 -64.9687 9.8978 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 0 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.218886 0.000000 3.604225 7.812875 0.000000 2.342301 9.723783 2.891460 0.000000 2.596355 6.104902 2.365459 3.620088 0.000000 3.982346 4.870794 3.016857 4.949371 1.420973 0.000000 6.016425 2.408761 5.420743 7.351739 3.734689 2.462292 0.000000 4.603425 3.695135 4.411801 6.035026 2.425633 1.419011 1.415112 0.000000 5.061244 5.092434 2.934494 5.498074 2.496374 1.421621 2.847315 2.457902 0.000000 6.773320 2.830721 5.368034 7.725527 4.254486 2.834760 1.421928 2.448554 2.457098 0.000000 6.362924 4.237803 4.297049 6.910558 3.766909 2.443916 2.448511 2.815496 1.412546 1.407587 0.000000 6.988332 1.265383 6.863654 8.582505 4.982513 3.856807 1.506318 2.557573 4.353123 2.517036 3.814210 0.000000 2.435765 7.379790 1.260424 2.474298 1.387172 2.525298 4.977081 3.756155 3.050279 5.255907 4.458157 6.306604 0.000000 6.734141 2.426369 7.390443 8.635353 5.216865 4.423482 2.613898 3.004636 5.289619 3.903616 5.062250 1.525921 6.602922 0.000000 1.502277 9.492493 4.898616 2.798328 4.095034 5.466329 7.388849 5.975458 6.562927 8.228069 7.861752 8.238761 3.835698 7.793651 0.000000 1.404434 8.529078 2.441724 1.242136 2.450266 3.834827 6.179869 4.834212 4.571764 6.655971 5.967722 7.369075 1.548489 7.393568 2.474336 0.000000 2.492906 10.085118 5.531891 3.378649 4.837534 6.160409 8.029462 6.646926 7.221850 8.864856 8.502222 8.844218 4.551279 8.367485 1.529795 3.241399 0.000000 4.229010 4.042242 4.905415 6.014893 2.625134 2.176697 2.182298 1.096817 3.447327 3.445897 3.912281 2.786293 4.009951 2.627493 5.452560 4.774605 6.117188 0.000000 5.073812 6.162539 2.214303 5.028684 2.741568 2.177838 3.938915 3.444027 1.091644 3.450320 2.188494 5.444767 2.758768 6.352817 6.542478 4.298149 7.181444 4.343280 0.000000 7.855690 2.471664 6.391173 8.810982 5.348118 3.928927 2.166173 3.429688 3.457686 1.094426 2.192702 2.682916 6.338660 4.201331 9.301205 7.749278 9.923494 4.336594 4.369161 0.000000 7.226799 4.894665 4.723456 7.508509 4.655620 3.432340 3.441628 3.910592 2.165616 2.171767 1.095107 4.687691 5.133960 6.032792 8.728336 6.678596 9.350996 5.007363 2.509239 2.531895 0.000000 2.034268 6.212821 3.218024 3.708694 1.026603 2.102232 3.982213 2.569934 3.396779 4.787314 4.545906 5.002082 2.038288 4.928298 3.445097 2.466560 4.222143 2.317832 3.755690 5.856692 5.512705 0.000000 7.764068 2.525230 8.483764 9.714649 6.316733 5.503217 3.520883 4.085087 6.298679 4.667818 5.933991 2.151654 7.702999 1.100274 8.758483 8.472515 9.300978 3.719441 7.376081 4.748375 6.836777 6.005957 0.000000 6.267137 3.156756 7.178726 8.229651 4.949664 4.325101 2.913950 2.976338 5.317248 4.247842 5.267129 2.183344 6.317552 1.106154 7.260295 6.997101 7.664662 2.415683 6.333635 4.676170 6.276504 4.564013 1.796409 0.000000 6.271977 3.157362 7.177274 8.234136 4.952188 4.326169 2.914297 2.976993 5.317937 4.248179 5.267540 2.183655 6.318560 1.106133 7.273228 7.001348 8.005203 2.415849 6.334203 4.676282 6.276769 4.569171 1.796382 1.785281 0.000000 2.060641 9.318822 5.618928 3.780366 4.441701 5.709632 7.370609 5.986091 6.929216 8.346393 8.144616 8.055386 4.467611 7.439148 1.101382 3.292015 2.200833 5.306085 7.052286 9.387567 9.079079 3.622089 8.337387 6.940117 6.827535 0.000000 2.119305 10.250560 4.963133 2.468221 4.603404 6.007643 8.075881 6.666119 6.974697 8.813668 8.323664 9.010992 4.071617 8.647637 1.103835 2.580409 2.191751 6.239520 6.814367 9.898617 9.119283 4.114329 9.632164 8.191180 8.069980 1.809648 0.000000 3.445981 11.027163 6.557270 4.181107 5.893897 7.221280 9.032892 7.650763 8.306456 9.916992 9.585584 9.777297 5.596988 9.196501 2.164777 4.211958 1.105626 7.051124 8.263351 10.970690 10.443621 5.232133 10.083599 8.481000 8.791604 2.542245 2.550679 0.000000 2.797261 10.417242 5.148912 2.916090 4.897561 6.225352 8.262787 6.899584 7.119830 8.950535 8.439294 9.206915 4.357988 8.889429 2.182504 3.057718 1.102644 6.525335 6.935500 10.016800 9.199048 4.489113 9.865527 8.182727 8.598868 3.113630 2.518464 1.786729 0.000000 2.735601 9.477756 5.749001 4.064445 4.715160 5.906458 7.547182 6.217840 7.040060 8.458938 8.227748 8.250806 4.697657 7.702420 2.185795 3.652092 1.103477 5.617575 7.132629 9.480449 9.122554 4.017165 8.591775 6.910701 7.434994 2.554806 3.110280 1.788915 1.796373 0.000000 0.8440093 0.2023248 0.1661717 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7120 LenP2D= 23108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.282822752357 -819.028871340311 0.253951412046 -819.545967160666 -0.517095820355 -819.536607172187 0.009359988479 -819.636458781521 -0.099851609334 -819.698357309171 -0.061898527650 -819.699428546102 -0.001071236931 -819.699740608304 -0.000312062202 -819.699770149066 -0.000029540761 -819.699774852956 -0.000004703890 -819.699793713418 -0.000018860462 -819.699793259189 0.000000454228 -819.699794014143 -0.000000754954 -819.699794058142 -0.000000043999 -819.699794102603 -0.000000044461 -819.699794104290 -0.000000001687 -819.699794104448 -0.000000000158 -819.699794104465 -0.000000000017 -819.699794104490 -0.000000000025 -819.699794104 19 8.168296978977e+02 -4.172959206716e+03 1.407631486363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.18761649e-01 -1.94053839e+00 -1.52545875e-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 29 30 8 8 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 1 -0.015149729 -0.004822270 -0.015481750 -0.066496941 0.018432493 -0.036505987 -0.002069955 0.075732607 0.012812744 0.055050151 0.018350399 0.047691593 -0.008814184 0.002651025 -0.002525526 0.018817112 -0.010290665 -0.000639481 -0.008073935 -0.008798382 -0.003200429 0.003893771 0.002028009 0.002981613 0.009788857 0.013786849 0.003631561 -0.010000858 0.009097350 -0.001072535 -0.007048750 0.006072509 0.000824214 0.056459504 -0.009099314 0.031064487 0.008140264 -0.073237525 -0.008063197 -0.003094713 -0.017484548 0.006879324 0.002287513 -0.002067890 -0.011455770 -0.056144211 -0.004762730 -0.031858956 0.005114821 -0.006277479 0.010116282 0.002750363 -0.005236935 -0.000335237 -0.001907454 -0.004333596 -0.001213605 -0.001853076 -0.001350605 -0.000415846 -0.000328652 0.002287410 0.000735025 0.002941264 0.005248617 0.001476953 -0.001881316 0.001637362 -0.002388877 0.003767339 0.001564526 0.003239836 0.005072392 -0.001891678 -0.003471925 0.007408907 -0.002272973 0.002400916 0.001508072 -0.002058796 -0.000081105 0.003631462 -0.002263508 -0.002693159 0.000921058 0.001842222 0.000173588 -0.004689076 -0.002482486 -0.002624751 0.075732607 0.019537157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.723413027353 -819.723444955304 -0.000031927951 -819.723444675613 0.000000279691 -819.723445121863 -0.000000446250 -819.723445260019 -0.000000138156 -819.723445281049 -0.000000021030 -819.723445281679 -0.000000000630 -819.723445281845 -0.000000000167 -819.723445281844 0.000000000001 -819.723445282 9 8.158793038576e+02 -4.145555382715e+03 1.394507404837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.836061 -18.790575 -18.767314 -18.761109 -14.067220 -10.055999 -10.035971 -9.999811 -9.981327 -9.978345 -9.935846 -9.935090 -9.924354 -9.923673 -9.920399 -9.913232 -9.909083 -1.036075 -0.977957 -0.960455 -0.956008 -0.890200 -0.796974 -0.731783 -0.716311 -0.703908 -0.675108 -0.643139 -0.601671 -0.590548 -0.561788 -0.539323 -0.517170 -0.503853 -0.469213 -0.455486 -0.447667 -0.437274 -0.428364 -0.417377 -0.413091 -0.408431 -0.404183 -0.400994 -0.379964 -0.376867 -0.369819 -0.366618 -0.355412 -0.351645 -0.345464 -0.333238 -0.327497 -0.323820 -0.322497 -0.290995 -0.283142 -0.260758 -0.249161 -0.230937 -0.219325 -0.210006 -0.115645 -0.103440 -0.050961 -0.017338 0.017439 0.018214 0.055328 0.071807 0.080277 0.086351 0.094918 0.095856 0.118331 0.123388 0.126402 0.134125 0.139775 0.140951 0.147549 0.161577 0.162720 0.170445 0.173126 0.179914 0.186583 0.204614 0.210193 0.216449 0.223053 0.231264 0.237866 0.241067 0.248055 0.250191 0.257153 0.260622 0.272298 0.276447 0.283876 0.292618 0.302476 0.312389 0.317143 0.326113 0.327936 0.336686 0.346110 0.353567 0.364102 0.368670 0.381112 0.391445 0.395964 0.402582 0.414350 0.418338 0.433593 0.434759 0.442335 0.449673 0.458629 0.472894 0.475874 0.505179 0.517343 0.536411 0.545262 0.554584 0.577068 0.603970 0.612323 0.632103 0.647256 0.663848 0.692896 0.719486 0.725057 0.748151 0.754602 0.761205 0.774605 0.794896 0.819407 0.827778 0.845802 0.859329 0.863093 0.873399 0.908660 0.910679 0.927423 0.936590 0.983782 0.986654 0.998875 1.011309 1.035052 1.048056 1.055834 1.063914 1.071544 1.092923 1.096849 1.111112 1.158032 1.193732 1.221572 1.257967 1.295767 1.327737 1.354036 1.401187 1.464164 1.643122 1.651655 1.666425 1.734128 22.270113 22.330597 22.462717 22.492381 22.531785 22.553044 22.584701 22.591774 22.610093 22.649419 22.695589 22.761403 31.479292 41.477496 41.512478 41.531477 41.535787 29.116060 29.116653 29.117031 29.117176 22.044040 15.956135 15.956786 15.956811 15.959805 15.956253 15.952868 15.954047 15.955110 15.954324 15.954379 15.956785 15.954626 2.473053 2.535225 2.798280 2.623032 2.133848 1.573058 1.585349 1.602018 1.680128 1.505337 1.735394 1.591189 1.560404 1.593885 1.666787 1.493133 1.665271 1.383704 1.690343 1.407224 1.435519 1.519737 1.769469 1.578475 1.083183 1.308980 1.401402 2.210701 1.496638 1.706075 1.352899 1.446675 1.429138 1.423027 1.648566 1.442454 1.619156 1.634547 1.817922 2.145469 2.504972 1.279352 2.443288 1.614337 2.352116 2.185333 1.790708 1.589172 1.874409 2.326917 2.181475 1.397488 1.253911 1.391155 1.305325 1.794222 1.355324 2.069008 1.165407 1.484061 1.345309 1.115360 1.447555 1.222542 1.121426 1.472119 1.457460 1.573396 1.562359 2.241111 1.219693 1.766928 1.643180 1.210981 1.174553 1.366503 1.312202 1.718768 1.398958 1.430045 1.327838 1.510108 1.996358 1.381619 1.825838 1.657943 1.441268 1.578975 1.555993 2.110890 1.888752 1.932303 1.820884 1.748107 1.970515 1.997506 1.770849 1.780629 2.020652 2.409434 1.960238 1.890371 2.170402 2.331546 2.851067 1.672776 2.281095 1.593327 2.366140 3.180145 2.447504 2.142716 2.059215 2.157936 2.978505 2.531430 2.167183 2.457597 2.444609 2.638697 2.379745 2.667254 2.749196 2.648066 2.696553 2.364852 2.802220 2.709369 2.646846 2.764772 2.674122 2.892890 2.779409 2.864196 2.820471 2.767344 2.905560 2.853415 2.922552 2.794423 2.735463 3.022883 2.525051 2.687412 2.593619 2.626752 2.901875 2.690318 2.687145 2.872899 2.644901 2.867936 2.753860 2.974949 2.967808 3.072524 3.418814 3.307279 5.026729 5.126618 5.147711 5.250519 57.411852 57.416811 57.404986 57.412892 57.389700 57.400926 57.406678 57.380894 57.390315 57.388267 57.397861 57.382008 80.072455 105.848205 105.842431 105.844709 105.843914 8.158793038576D+02 PT2525.600S 2018-01-16T23:20:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H -0.272305 -0.170992 -0.174936 -0.156065 -0.469925 0.525136 0.382420 -0.593395 -0.344411 -0.406758 -0.219925 0.089380 0.109501 -0.791419 -0.256578 0.112631 -0.681071 0.234704 0.311211 0.269921 0.238762 0.335185 0.263475 0.247841 0.237466 0.225975 0.235291 0.232908 0.264851 0.221122 0.00000 -10.05600 -10.03597 -9.99981 -9.98133 -9.97834 -9.93585 -9.93509 -9.92435 -9.92367 -9.92040 -9.91323 -9.90908 -1.03607 -0.97796 -0.96046 -0.95601 -0.89020 -0.79697 -0.73178 -0.71631 -0.70391 -0.67511 -0.64314 -0.60167 -0.59055 -0.56179 -0.53932 -0.51717 -0.50385 -0.46921 -0.45549 -0.44767 -0.43727 -0.42836 -0.41738 -0.41309 -0.40843 -0.40418 -0.40099 -0.37996 -0.37687 -0.36982 -0.36662 -0.35541 -0.35164 -0.34546 -0.33324 -0.32750 -0.32382 -0.32250 -0.29100 -0.28314 -0.26076 -0.24916 -0.23094 -0.21933 -0.21001 -0.11565 -0.10344 -0.05096 -0.01734 0.01744 0.01821 0.05533 0.07181 0.08028 0.08635 0.09492 0.09586 0.11833 0.12339 0.12640 0.13413 0.13978 0.14095 0.14755 0.16158 0.16272 0.17045 0.17313 0.17991 0.18658 0.20461 0.21019 0.21645 0.22305 0.23126 0.23787 0.24107 0.24805 0.25019 0.25715 0.26062 0.27230 0.27645 0.28388 0.29262 0.30248 0.31239 0.31714 0.32611 0.32794 0.33669 0.34611 0.35357 0.36410 0.36867 0.38111 0.39144 0.39596 0.40258 0.41435 0.41834 0.43359 0.43476 0.44233 0.44967 0.45863 0.47289 0.47587 0.50518 0.51734 0.53641 0.54526 0.55458 0.57707 0.60397 0.61232 0.63210 0.64726 0.66385 0.69290 0.71949 0.72506 0.74815 0.75460 0.76120 0.77460 0.79490 0.81941 0.82778 0.84580 0.85933 0.86309 0.87340 0.90866 0.91068 0.92742 0.93659 0.98378 0.98665 0.99887 1.01131 1.03505 1.04806 1.05583 1.06391 1.07154 1.09292 1.09685 1.11111 1.15803 1.19373 1.22157 1.25797 1.29577 1.32774 1.35404 1.40119 1.46416 1.64312 1.65165 1.66643 1.73413 22.27011 22.33060 22.46272 22.49238 22.53178 22.55304 22.58470 22.59177 22.61009 22.64942 22.69559 22.76140 31.47929 41.47750 41.51248 41.53148 41.53579 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13239 0.85933 0.94633 0.89659 1.15285 1.02499 1.23985 0.38612 0.21225 0.46672 1.13255 0.85914 0.97774 0.86773 1.07328 1.31957 0.96774 0.22605 0.43649 0.35803 1.13255 0.85913 0.97905 0.86117 1.32511 1.03282 1.01021 0.42690 0.21388 0.36032 1.13257 0.85909 0.98322 0.85313 1.10687 1.24752 1.01130 0.23408 0.39004 0.36369 1.15914 0.83109 0.82470 0.75223 0.97088 1.01786 1.13399 0.10139 0.20899 0.45449 1.17438 0.81404 0.76450 0.30258 0.81519 0.94419 0.81701 -0.11291 -0.21394 0.17403 1.17438 0.81390 0.75512 0.45729 0.90694 0.90625 0.78832 -0.26879 -0.10017 0.20265 1.17432 0.81392 0.74287 0.62211 0.92345 0.91699 0.78927 0.16121 0.17912 0.25858 1.17437 0.81404 0.75489 0.56947 0.94830 0.91336 0.75384 0.06592 0.13611 0.21854 1.17439 0.81402 0.75484 0.56716 0.96440 0.89779 0.74374 0.18684 0.07248 0.20592 1.17441 0.81408 0.75481 0.54613 0.91541 0.93550 0.75645 -0.04763 0.12414 0.23761 1.17466 0.81384 0.79369 0.35131 0.86260 0.91142 0.67406 0.05636 0.07789 0.17110 1.17449 0.81410 0.78799 0.27812 0.86992 0.85887 0.77301 0.12411 0.07631 0.15980 1.17419 0.81426 0.72619 0.71910 0.94463 0.87775 0.91599 0.25390 0.16902 0.19488 1.17447 0.81418 0.75281 0.60874 0.77397 0.86394 0.92845 0.10334 0.11600 0.11793 1.17465 0.81387 0.80695 0.28389 0.90924 0.79203 0.73554 0.09403 0.06059 0.16136 1.17422 0.81441 0.72778 0.67510 0.92183 0.92534 0.87371 0.20122 0.20883 0.13353 0.51609 0.24654 0.50492 0.18264 0.50880 0.20936 0.51445 0.24858 0.48271 0.15815 0.50543 0.22865 0.50488 0.25746 0.50485 0.25707 0.51538 0.25787 0.50969 0.24665 0.50602 0.26771 0.50769 0.23813 0.50846 0.26501 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 29 30 O O 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 H -0.317425 -0.218311 -0.201135 -0.181503 -0.454759 0.520934 0.364118 -0.581851 -0.348853 -0.381587 -0.210904 0.113063 0.083283 -0.789926 -0.253822 0.167847 -0.655970 0.237375 0.312439 0.281842 0.236961 0.359141 0.265922 0.237661 0.238074 0.226743 0.243654 0.226275 0.254180 0.226535 0.00000 8.82115541e-01 -2.16490360e+00 -4.45689965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2421 -5.5026 -1.1328 6.0489 -120.9633 -93.3313 -98.6059 -22.5703 -3.2473 2.9355 -16.6631 10.9689 5.6943 -22.5703 -3.2473 2.9355 144.0300 -6.6069 14.6905 -30.1029 -50.8992 -3.4723 4.6983 1.9152 3.5287 -6.0243 -7131.2613 -1522.3716 -220.2164 -444.7598 -59.9271 -15.1065 -85.3599 11.5373 -107.5889 -1193.3801 -1047.5915 -293.8955 6.9527 -20.5444 32.2196 0 -819.7234453 9.618E-9 1.544E-5 -12.3886381,8.1551015,4.2335366,-16.7804311,-2.4143021,2.182504 C01 [X(C12H13N1O4)] 0.8821155 -2.1649036 -0.44569 @ -0.000050681 0.000018918 -0.000036129 -0.000001762 -0.000005461 -0.000000899 -0.000002490 -0.000001285 0.000017210 -0.000011602 -0.000000875 -0.000015854 0.000006496 0.000009911 -0.000047915 0.000005693 -0.000014009 0.000019051 -0.000045350 -0.000002565 -0.000006015 0.000026571 -0.000005981 0.000007652 -0.000017109 0.000009969 -0.000019004 0.000010398 0.000003591 0.000002031 0.000010578 -0.000007414 0.000007648 0.000030934 0.000018310 0.000003429 0.000024982 -0.000031151 -0.000013401 -0.000003348 0.000008576 0.000002057 0.000031392 -0.000001471 0.000026820 0.000015879 -0.000008517 0.000047226 -0.000001897 0.000024401 -0.000007670 -0.000002909 0.000002858 0.000007498 0.000003594 -0.000004527 0.000013679 -0.000003887 -0.000003618 -0.000000657 -0.000002183 -0.000000002 -0.000000019 -0.000003838 0.000001726 0.000010137 -0.000005814 -0.000006143 -0.000001680 0.000002789 -0.000011946 -0.000005762 0.000002410 -0.000004153 -0.000003906 -0.000013838 0.000008605 0.000003929 -0.000006466 0.000011143 -0.000005382 -0.000003126 -0.000001279 -0.000006760 0.000007363 -0.000003086 0.000002816 -0.000002778 -0.000004526 -0.000000129 222.1326999999999 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000242645 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28078.inp" -scrdir="/scratch/" chk=000242645-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 000242645 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 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| 0.000152 0.000034 0.071402 0.022164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.250005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.4452736483 196 460 196 62 62 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 30 30 30 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 0 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.218886 0.000000 3.604224 7.812875 0.000000 2.342300 9.723783 2.891460 0.000000 2.596355 6.104901 2.365460 3.620088 0.000000 3.982347 4.870793 3.016857 4.949371 1.420973 0.000000 6.016426 2.408761 5.420743 7.351739 3.734689 2.462292 0.000000 4.603425 3.695135 4.411800 6.035026 2.425633 1.419010 1.415112 0.000000 5.061244 5.092434 2.934494 5.498074 2.496373 1.421620 2.847315 2.457902 0.000000 6.773320 2.830721 5.368034 7.725527 4.254486 2.834760 1.421927 2.448554 2.457098 0.000000 6.362924 4.237803 4.297049 6.910558 3.766909 2.443916 2.448511 2.815496 1.412547 1.407587 0.000000 6.988332 1.265383 6.863654 8.582505 4.982512 3.856807 1.506319 2.557573 4.353123 2.517036 3.814210 0.000000 2.435765 7.379790 1.260423 2.474298 1.387172 2.525298 4.977081 3.756155 3.050279 5.255907 4.458157 6.306605 0.000000 6.734141 2.426369 7.390443 8.635353 5.216865 4.423482 2.613899 3.004637 5.289619 3.903616 5.062250 1.525921 6.602923 0.000000 1.502277 9.492493 4.898615 2.798327 4.095034 5.466329 7.388849 5.975458 6.562927 8.228068 7.861752 8.238761 3.835698 7.793650 0.000000 1.404434 8.529079 2.441723 1.242136 2.450266 3.834828 6.179869 4.834213 4.571764 6.655971 5.967722 7.369076 1.548489 7.393568 2.474336 0.000000 2.492906 10.085119 5.531890 3.378649 4.837535 6.160409 8.029462 6.646927 7.221850 8.864856 8.502222 8.844218 4.551280 8.367486 1.529795 3.241399 0.000000 4.229010 4.042242 4.905414 6.014893 2.625133 2.176696 2.182298 1.096817 3.447326 3.445896 3.912281 2.786293 4.009951 2.627493 5.452560 4.774606 6.117188 0.000000 5.073811 6.162538 2.214304 5.028684 2.741568 2.177837 3.938915 3.444027 1.091644 3.450320 2.188494 5.444767 2.758768 6.352817 6.542478 4.298149 7.181444 4.343279 0.000000 7.855690 2.471663 6.391172 8.810982 5.348117 3.928926 2.166172 3.429687 3.457686 1.094425 2.192702 2.682915 6.338660 4.201331 9.301204 7.749278 9.923494 4.336593 4.369161 0.000000 7.226799 4.894665 4.723456 7.508509 4.655619 3.432339 3.441628 3.910592 2.165616 2.171767 1.095107 4.687691 5.133959 6.032792 8.728335 6.678596 9.350996 5.007362 2.509238 2.531895 0.000000 2.034267 6.212821 3.218023 3.708694 1.026603 2.102233 3.982213 2.569935 3.396779 4.787314 4.545907 5.002083 2.038288 4.928298 3.445097 2.466560 4.222143 2.317832 3.755689 5.856691 5.512704 0.000000 7.764068 2.525231 8.483764 9.714648 6.316732 5.503217 3.520883 4.085087 6.298679 4.667818 5.933991 2.151654 7.702999 1.100274 8.758482 8.472515 9.300978 3.719441 7.376081 4.748375 6.836777 6.005957 0.000000 6.267137 3.156756 7.178725 8.229650 4.949663 4.325100 2.913950 2.976338 5.317248 4.247842 5.267128 2.183344 6.317552 1.106153 7.260294 6.997101 7.664662 2.415683 6.333635 4.676169 6.276504 4.564013 1.796409 0.000000 6.271977 3.157362 7.177273 8.234135 4.952187 4.326169 2.914297 2.976993 5.317936 4.248179 5.267540 2.183656 6.318559 1.106134 7.273227 7.001348 8.005203 2.415849 6.334202 4.676281 6.276768 4.569171 1.796382 1.785281 0.000000 2.060642 9.318822 5.618928 3.780365 4.441701 5.709632 7.370610 5.986092 6.929216 8.346394 8.144617 8.055387 4.467611 7.439148 1.101382 3.292015 2.200833 5.306085 7.052286 9.387567 9.079079 3.622089 8.337386 6.940117 6.827535 0.000000 2.119305 10.250560 4.963132 2.468221 4.603404 6.007643 8.075881 6.666119 6.974697 8.813668 8.323664 9.010992 4.071617 8.647637 1.103835 2.580409 2.191751 6.239520 6.814367 9.898616 9.119282 4.114328 9.632163 8.191179 8.069980 1.809648 0.000000 3.445981 11.027162 6.557269 4.181106 5.893897 7.221280 9.032892 7.650763 8.306455 9.916992 9.585584 9.777297 5.596988 9.196501 2.164776 4.211958 1.105626 7.051124 8.263351 10.970689 10.443620 5.232132 10.083598 8.480999 8.791603 2.542244 2.550679 0.000000 2.797261 10.417243 5.148912 2.916090 4.897562 6.225352 8.262787 6.899584 7.119830 8.950536 8.439295 9.206916 4.357989 8.889429 2.182504 3.057719 1.102644 6.525335 6.935500 10.016799 9.199047 4.489112 9.865526 8.182727 8.598868 3.113630 2.518464 1.786729 0.000000 2.735601 9.477756 5.749001 4.064444 4.715161 5.906458 7.547183 6.217841 7.040060 8.458938 8.227749 8.250807 4.697658 7.702420 2.185795 3.652092 1.103477 5.617576 7.132629 9.480449 9.122554 4.017165 8.591775 6.910702 7.434994 2.554805 3.110280 1.788914 1.796373 0.000000 C12H13NO4 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 0 0 222.1326999999999 AuxInfo=1/0/N:17,14,15,11,10,9,8,12,7,6,13,16,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:30OO1O1O1NC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s2s7;s3s5;s12;s1;s1s4s13;s15;s8;s9;s10;s11;s5;s14;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8440094 0.2023248 0.1661717 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= 8256 NPrTT= 42591 LenC2= 7120 LenP2D= 23108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.298476534566 -818.842515190015 0.455961344551 -819.438381275459 -0.595866085444 -819.689342698218 -0.250961422759 -819.686454389070 0.002888309147 -819.714169323738 -0.027714934667 -819.723041753678 -0.008872429941 -819.723368423590 -0.000326669912 -819.723387283256 -0.000018859666 -819.723390035891 -0.000002752635 -819.723463548646 -0.000073512755 -819.723461283019 0.000002265627 -819.723463878359 -0.000002595340 -819.723463893718 -0.000000015359 -819.723463921755 -0.000000028037 -819.723463928123 -0.000000006369 -819.723463928506 -0.000000000383 -819.723463928507 -0.000000000001 -819.723463928525 -0.000000000018 -819.723463929 19 8.158792436450e+02 -4.145555249649e+03 1.394507268428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 5.86D+02 1.52D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 2.15D+02 2.67D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 6.08D-01 9.33D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 2.42D-04 1.41D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 5.23D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 3.93D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 9.01D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.220 8.423 169.155 3.698 -5.118 76.434 440.613 51.911 344.393 10.707 -16.481 115.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.200S 2018-01-16T23:27:20.000+01:00 -18.83606 -18.79058 -18.76732 -18.76111 -14.06722 -10.05600 -10.03598 -9.99981 -9.98133 -9.97835 -9.93585 -9.93509 -9.92436 -9.92368 -9.92040 -9.91323 -9.90908 -1.03608 -0.97796 -0.96046 -0.95601 -0.89020 -0.79697 -0.73178 -0.71631 -0.70391 -0.67511 -0.64314 -0.60167 -0.59055 -0.56179 -0.53932 -0.51717 -0.50385 -0.46921 -0.45549 -0.44767 -0.43727 -0.42837 -0.41738 -0.41309 -0.40843 -0.40419 -0.40100 -0.37997 -0.37687 -0.36982 -0.36662 -0.35541 -0.35164 -0.34547 -0.33324 -0.32750 -0.32382 -0.32250 -0.29100 -0.28314 -0.26076 -0.24916 -0.23094 -0.21933 -0.21001 -0.11565 -0.10344 -0.05096 -0.01734 0.01744 0.01821 0.05533 0.07181 0.08027 0.08635 0.09492 0.09586 0.11833 0.12339 0.12640 0.13412 0.13978 0.14095 0.14755 0.16158 0.16271 0.17044 0.17313 0.17991 0.18658 0.20459 0.21019 0.21645 0.22304 0.23125 0.23786 0.24107 0.24806 0.25019 0.25715 0.26063 0.27230 0.27645 0.28386 0.29262 0.30248 0.31240 0.31715 0.32607 0.32793 0.33669 0.34611 0.35353 0.36412 0.36867 0.38111 0.39141 0.39598 0.40260 0.41435 0.41834 0.43357 0.43480 0.44234 0.44968 0.45864 0.47288 0.47591 0.50518 0.51734 0.53641 0.54526 0.55457 0.57708 0.60397 0.61231 0.63209 0.64726 0.66383 0.69290 0.71946 0.72507 0.74813 0.75461 0.76121 0.77461 0.79489 0.81941 0.82781 0.84579 0.85933 0.86311 0.87339 0.90866 0.91067 0.92740 0.93659 0.98379 0.98665 0.99885 1.01130 1.03503 1.04806 1.05585 1.06391 1.07156 1.09294 1.09685 1.11112 1.15802 1.19373 1.22156 1.25799 1.29577 1.32773 1.35403 1.40118 1.46416 1.64312 1.65166 1.66640 1.73414 22.27011 22.33059 22.46272 22.49238 22.53178 22.55304 22.58470 22.59178 22.61009 22.64942 22.69559 22.76140 31.47930 41.47749 41.51247 41.53148 41.53578 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 29 30 O O 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 H -0.317396 -0.218324 -0.201081 -0.181489 -0.454631 0.520808 0.364001 -0.581800 -0.348826 -0.381471 -0.210877 0.113111 0.083128 -0.789919 -0.253845 0.167825 -0.655943 0.237365 0.312461 0.281818 0.236956 0.359119 0.265918 0.237662 0.238066 0.226733 0.243656 0.226272 0.254180 0.226524 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 17 O O O O N C C C C C C C C C C C C -0.317396 -0.218324 -0.201081 -0.181489 -0.095512 0.520808 0.364001 -0.344435 -0.036365 -0.099652 0.026079 0.113111 0.083128 -0.048274 0.216544 0.167825 0.051032 0.00000 -9.45135946e-01 2.18143693e+00 -1.06495183e-01 2.39220490e+02 8.42281583e+00 1.69154577e+02 3.69805123e+00 -5.11842780e+00 7.64343494e+01 -5.7896 -0.0003 0.0007 0.0007 2.9888 7.9440 24.8337 35.9987 51.0488 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 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|A|A|A|A|A|A 24.7783 35.9458 51.0464 67.2446 75.4095 81.2711 104.1824 156.8354 159.2457 161.9066 206.6547 217.4806 257.2299 288.8014 309.7974 354.6837 364.8144 374.7616 418.9758 458.1775 478.2756 493.5339 532.3895 573.7804 599.9605 637.4485 692.4183 699.2758 737.6620 753.8211 767.5739 807.9536 822.0271 830.8698 866.4865 893.1559 906.3955 946.1000 960.1841 985.9588 1007.1169 1012.3675 1028.3880 1074.9426 1081.5899 1097.3665 1100.9598 1151.2959 1178.5808 1183.0777 1235.2703 1276.5291 1294.6093 1316.1916 1352.7143 1369.3721 1387.1068 1394.4481 1413.6120 1448.8626 1458.3666 1463.9931 1464.7186 1479.6298 1483.5648 1519.9138 1578.3122 1610.0707 1613.0509 1628.1087 1664.8919 2984.4920 2996.0423 3034.7160 3068.8159 3091.3164 3097.8062 3123.8288 3125.6937 3129.3116 3145.6790 3168.9204 3193.3461 3478.2154 3.8630 3.8296 5.9579 7.1140 4.8570 4.0109 4.5277 3.3207 4.7314 1.0382 1.6851 3.0990 4.2000 3.0424 4.7036 9.4521 4.5502 4.8754 3.1601 5.1186 4.6759 4.1937 4.8102 4.9576 6.3028 3.1000 5.4710 1.9506 3.6262 1.8989 2.4566 1.6068 2.8164 1.3516 5.2176 1.6570 5.6951 2.0293 1.3572 6.1670 2.7142 1.3659 1.8154 4.3291 2.2761 2.1375 1.6790 1.7564 2.6288 1.1946 1.8798 1.1256 3.3903 1.4683 1.2640 1.2564 5.4682 1.2261 3.4560 1.0898 1.0862 1.0463 1.0496 2.7439 1.0520 1.9887 5.4461 7.4595 5.9994 8.0958 9.8242 1.0376 1.0362 1.0596 1.0969 1.0975 1.1033 1.1066 1.0983 1.0914 1.0882 1.0954 1.0957 1.0766 0.0014 0.0029 0.0091 0.0190 0.0163 0.0156 0.0290 0.0481 0.0707 0.0160 0.0424 0.0864 0.1637 0.1495 0.2660 0.7006 0.3568 0.4034 0.3268 0.6331 0.6302 0.6018 0.8033 0.9616 1.3367 0.7422 1.5454 0.5620 1.1626 0.6358 0.8528 0.6180 1.1213 0.5497 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