Gaussian 09 GINC-KIMIK2029 CBGUSER 000133700 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14999999999986 0 1 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19190.inp" -scrdir="/scratch/" chk=000133700.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 000133700 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 29 18 12 13 11 26 27 16 28 7 24 9 11 19 20 10 13 12 14 18 21 15 22 17 23 16 24 17 25 1.3765 0.9957 1.2046 1.4489 1.3131 1.4907 1.0203 1.0157 1.2914 1.0164 1.1169 2.7337 1.4797 1.544 1.1115 1.1179 1.3598 1.5067 1.504 1.4489 1.5307 1.1256 1.3398 1.09 1.3455 1.0906 1.4896 1.0957 1.4922 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 12 11 11 26 16 6 9 9 9 11 11 19 8 8 10 9 9 12 4 4 4 8 8 18 3 3 10 3 3 9 10 10 17 12 12 16 5 5 15 14 14 16 1 1 2 7 1 3 4 4 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 24 29 13 26 27 27 28 24 11 19 20 19 20 20 10 13 13 12 14 14 8 18 21 18 21 21 10 15 15 9 22 22 17 23 23 16 24 24 15 17 17 16 25 25 2 11 11 15 112.9528 106.4908 110.5759 110.8487 107.8133 119.6417 134.415 111.8307 110.7241 110.2976 109.8347 109.3758 104.5232 130.533 123.4604 106.0022 106.978 135.2488 117.7725 109.2655 106.2884 113.6259 110.2852 109.7707 107.5241 107.9287 128.9298 123.1415 112.6001 124.965 122.4345 119.9532 117.7083 122.3381 118.7826 123.58 117.6374 117.2808 125.2815 117.4377 122.9106 121.2916 115.7977 120.3049 108.6999 130.9702 140.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 13 13 12 12 26 26 26 27 27 27 28 28 6 11 11 19 19 20 20 9 9 9 19 19 19 20 20 20 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 4 4 8 8 21 21 3 3 10 10 10 10 23 23 12 12 24 24 12 16 5 5 15 15 1 1 3 3 3 3 4 4 4 4 4 4 5 5 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 12 12 13 13 11 11 11 11 11 11 16 16 24 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 24 24 17 17 17 17 2 11 10 15 9 22 8 18 21 8 18 21 15 17 15 10 13 10 13 10 13 4 18 21 4 18 21 4 18 21 12 14 12 14 3 22 3 22 3 15 3 15 17 23 17 23 1 2 1 2 1 2 16 24 16 24 16 25 16 25 5 17 5 17 7 7 14 25 14 25 2.7945 -178.8322 -0.0022 -179.9928 0.088 179.8596 -178.3037 -59.3078 58.7404 62.1834 -178.8207 -60.7726 -179.9694 0.0223 1.2834 101.2613 -79.6121 -21.584 157.5427 -136.786 42.3407 -165.5233 77.9928 -40.3002 -42.1739 -158.6577 83.0492 71.9962 -44.4877 -162.7807 179.3763 -0.2882 0.1342 -179.5302 -179.4578 0.764 -0.1483 -179.9265 -0.0903 179.9009 179.6426 -0.3661 179.9917 0.1973 0.3544 -179.44 65.7915 -116.0687 -175.8834 2.2565 -56.2212 121.9187 -179.9994 -0.0223 0.0113 179.9884 -0.0053 -179.8779 179.7793 -0.0933 -179.6725 0.3352 0.349 -179.6433 179.1549 -0.8677 179.6586 -0.4623 -0.3498 179.5293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7262 LenP2D= 23978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00161 0.00222 0.00235 0.00347 0.00388 0.00617 0.01014 0.01318 0.01372 0.01444 0.01622 0.01799 0.01822 0.01962 0.01979 0.02112 0.02159 0.02275 0.02616 0.03183 0.03367 0.03786 0.03933 0.04488 0.04964 0.05350 0.05648 0.06672 0.07449 0.09726 0.13059 0.14789 0.15831 0.15956 0.16003 0.16010 0.16074 0.16515 0.16975 0.18482 0.19006 0.21630 0.22499 0.22885 0.23545 0.23696 0.24682 0.24880 0.25021 0.25893 0.27811 0.29171 0.29718 0.30090 0.30705 0.31477 0.31743 0.31952 0.32461 0.32549 0.32905 0.34376 0.34763 0.34818 0.34959 0.36721 0.37343 0.37566 0.43557 0.44703 0.45187 0.48420 0.49479 0.49852 0.52875 0.56230 0.59048 0.68252 0.98996 1.58818 RFO step: Lambda=-3.08997516D-08. 1 2 0.00124055 0.00000082 0.00000054 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.64998 1.88140 2.35592 2.72476 2.53149 2.79068 1.93587 1.93473 2.51990 1.97659 2.16195 4.63086 2.84368 2.94413 2.09281 2.08706 2.64100 2.81531 2.78961 2.73164 2.89666 2.11287 2.58896 2.06253 2.60695 2.07249 2.79930 2.06563 2.79770 2.07331 1.91413 1.81940 1.98792 1.98770 1.97616 1.94602 2.75407 1.99470 1.91130 1.93638 1.86318 1.88074 1.87235 2.24167 2.20951 1.83199 1.85504 2.34158 2.08654 1.91728 1.86918 1.98560 1.94454 1.88927 1.85803 1.92920 2.22444 2.12955 1.98913 2.12366 2.17036 2.08439 2.09799 2.10081 2.07215 2.15082 2.06021 2.03337 2.17798 2.07183 2.12188 2.11230 2.04900 2.13190 1.91990 2.23136 2.57651 0.01570 -3.12003 0.00299 -3.14002 -0.00044 3.13220 -3.01681 -0.90249 1.14552 0.96407 3.07840 -1.15678 -3.14118 -0.00283 0.01041 1.66616 -1.48095 -0.42290 2.71318 -2.48640 0.64968 -2.89148 1.32331 -0.71394 -0.77563 -2.84403 1.40191 1.23091 -0.83748 -2.87473 3.14092 0.00710 0.00391 -3.12991 -3.13945 0.01137 -0.00233 -3.13469 -0.00450 3.13842 3.13068 -0.00958 -3.14114 0.00259 0.00902 -3.13043 1.01853 -2.11678 3.11552 -0.01978 -1.11148 2.03640 -3.13677 0.00290 0.00326 -3.14025 -0.00257 -3.14079 3.13687 -0.00134 -3.14137 0.00326 0.00204 -3.13651 -3.13151 0.00817 3.14123 -0.00362 -0.00367 3.13466 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00006 0.00007 0.00011 0.00005 0.00005 0.00000 -0.00002 -0.00002 0.00077 0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00014 0.00006 -0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00009 0.00001 -0.00008 -0.00001 0.00012 0.00001 -0.00009 -0.00009 -0.00015 -0.00002 0.00044 -0.00001 -0.00004 0.00006 0.00006 -0.00003 -0.00005 -0.00025 0.00022 0.00003 -0.00004 -0.00003 0.00007 0.00001 0.00011 -0.00001 0.00000 -0.00004 -0.00006 -0.00001 0.00011 -0.00011 0.00000 -0.00009 0.00008 0.00003 -0.00002 -0.00001 0.00003 0.00014 -0.00016 -0.00010 0.00005 0.00005 -0.00007 -0.00003 0.00009 0.00003 -0.00002 -0.00002 0.00015 0.00001 -0.00005 -0.00001 0.00000 0.00006 0.00004 0.00014 0.00021 0.00020 0.00054 0.00061 0.00060 -0.00002 0.00000 -0.00006 0.00032 0.00038 0.00028 0.00034 0.00033 0.00039 0.00019 0.00005 0.00015 0.00018 0.00004 0.00014 0.00014 0.00000 0.00010 0.00013 0.00008 0.00008 0.00002 -0.00014 -0.00012 -0.00009 -0.00007 -0.00005 -0.00005 0.00000 -0.00001 0.00006 0.00007 0.00000 0.00001 -0.00015 -0.00022 -0.00008 -0.00015 -0.00017 -0.00024 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00059 0.00058 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00011 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00049 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00048 0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00018 -0.00005 -0.00015 -0.00012 -0.00004 0.00005 0.00000 0.00051 0.00056 0.00051 0.00057 0.00062 0.00057 0.00004 0.00000 -0.00015 0.00059 0.00065 0.00063 0.00069 0.00066 0.00072 0.00057 0.00051 0.00055 0.00056 0.00049 0.00054 0.00051 0.00045 0.00049 -0.00006 0.00004 -0.00011 -0.00001 -0.00001 0.00004 0.00004 0.00009 0.00014 0.00007 0.00006 -0.00001 -0.00010 -0.00007 0.00000 0.00004 -0.00076 -0.00087 -0.00072 -0.00083 -0.00072 -0.00084 -0.00008 0.00000 0.00000 0.00008 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00010 -0.00006 0.00052 0.00060 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00007 0.00005 0.00000 0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00126 0.00004 0.00003 -0.00002 0.00001 0.00005 -0.00010 0.00008 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00010 0.00000 -0.00005 -0.00001 0.00009 0.00001 -0.00011 -0.00013 -0.00015 0.00001 0.00093 0.00001 -0.00004 0.00008 0.00003 -0.00001 -0.00008 -0.00029 0.00027 0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00015 -0.00003 0.00002 -0.00003 -0.00011 0.00000 0.00012 -0.00011 0.00001 -0.00008 0.00007 0.00004 -0.00003 0.00000 0.00005 0.00016 -0.00022 -0.00009 0.00007 0.00002 -0.00006 -0.00001 0.00007 0.00008 -0.00003 -0.00004 0.00033 -0.00004 -0.00021 -0.00012 -0.00004 0.00011 0.00005 0.00065 0.00077 0.00071 0.00111 0.00123 0.00116 0.00002 0.00000 -0.00021 0.00092 0.00104 0.00090 0.00102 0.00098 0.00110 0.00076 0.00056 0.00071 0.00074 0.00053 0.00068 0.00065 0.00045 0.00059 0.00007 0.00012 -0.00003 0.00001 -0.00015 -0.00008 -0.00005 0.00001 0.00010 0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00091 -0.00109 -0.00080 -0.00098 -0.00089 -0.00107 -0.00007 -0.00001 0.00002 0.00008 0.00000 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00009 -0.00007 0.00112 0.00117 0.00003 0.00000 0.00000 -0.00003 2.64995 1.88138 2.35586 2.72469 2.53154 2.79068 1.93592 1.93478 2.51986 1.97656 2.16194 4.63212 2.84372 2.94416 2.09279 2.08707 2.64105 2.81521 2.78969 2.73160 2.89668 2.11288 2.58895 2.06252 2.60698 2.07250 2.79940 2.06562 2.79765 2.07331 1.91421 1.81941 1.98781 1.98758 1.97601 1.94602 2.75499 1.99471 1.91125 1.93646 1.86321 1.88074 1.87227 2.24138 2.20978 1.83201 1.85501 2.34155 2.08660 1.91729 1.86933 1.98557 1.94455 1.88924 1.85792 1.92920 2.22455 2.12943 1.98914 2.12358 2.17043 2.08442 2.09796 2.10081 2.07220 2.15098 2.06000 2.03328 2.17805 2.07185 2.12182 2.11229 2.04907 2.13198 1.91987 2.23132 2.57683 0.01566 -3.12024 0.00287 -3.14006 -0.00033 3.13225 -3.01616 -0.90172 1.14623 0.96518 3.07962 -1.15562 -3.14116 -0.00284 0.01021 1.66707 -1.47991 -0.42199 2.71421 -2.48542 0.65078 -2.89072 1.32388 -0.71323 -0.77490 -2.84349 1.40259 1.23156 -0.83703 -2.87413 3.14100 0.00722 0.00389 -3.12989 -3.13960 0.01128 -0.00238 -3.13468 -0.00440 3.13844 3.13074 -0.00960 -3.14118 0.00260 0.00903 -3.13038 1.01761 -2.11787 3.11473 -0.02076 -1.11237 2.03533 -3.13684 0.00289 0.00328 -3.14017 -0.00257 -3.14076 3.13683 -0.00136 -3.14140 0.00325 0.00195 -3.13658 -3.13040 0.00935 3.14125 -0.00362 -0.00367 3.13464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.005311 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.818817e-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 R29 R30 1 1 2 3 3 4 4 4 5 5 6 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 29 18 12 13 11 26 27 16 28 7 24 9 11 19 20 10 13 12 14 18 21 15 22 17 23 16 24 17 25 1.4023 0.9956 1.2467 1.4419 1.3396 1.4768 1.0244 1.0238 1.3335 1.046 1.1441 2.4505 1.5048 1.558 1.1075 1.1044 1.3976 1.4898 1.4762 1.4455 1.5328 1.1181 1.37 1.0914 1.3795 1.0967 1.4813 1.0931 1.4805 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 12 11 11 26 16 6 9 9 9 11 11 19 8 8 10 9 9 12 4 4 4 8 8 18 3 3 10 3 3 9 10 10 17 12 12 16 5 5 15 14 14 16 1 1 2 7 1 3 4 4 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 24 29 13 26 27 27 28 24 11 19 20 19 20 20 10 13 13 12 14 14 8 18 21 18 21 21 10 15 15 9 22 22 17 23 23 16 24 24 15 17 17 16 25 25 2 11 11 15 109.6714 104.2437 113.8994 113.8869 113.2258 111.4987 157.7963 114.2878 109.5092 110.9465 106.7523 107.7586 107.2778 128.4381 126.5958 104.9655 106.2861 134.1626 119.5499 109.852 107.0959 113.7666 111.4137 108.2471 106.4575 110.5351 127.4508 122.014 113.9689 121.6767 124.3523 119.4265 120.2058 120.3676 118.7253 123.233 118.0416 116.5037 124.7889 118.7072 121.5747 121.0259 117.3991 122.1491 110.0023 127.8476 147.6229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 29 29 13 13 12 12 26 26 26 27 27 27 28 28 6 11 11 19 19 20 20 9 9 9 19 19 19 20 20 20 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 4 4 8 8 21 21 3 3 10 10 10 10 23 23 12 12 24 24 12 16 5 5 15 1 1 3 3 3 3 4 4 4 4 4 4 5 5 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 18 18 12 12 13 13 11 11 11 11 11 11 16 16 24 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 24 24 17 17 17 2 11 10 15 9 22 8 18 21 8 18 21 15 17 15 10 13 10 13 10 13 4 18 21 4 18 21 4 18 21 12 14 12 14 3 22 3 22 3 15 3 15 17 23 17 23 1 2 1 2 1 2 16 24 16 24 16 25 16 25 5 17 5 17 7 7 14 25 14 0.8995 -178.7646 0.1714 -179.9096 -0.0254 179.4618 -172.8504 -51.7087 65.6335 55.2373 176.3791 -66.2787 -179.9766 -0.1623 0.5967 95.4638 -84.8521 -24.2301 155.454 -142.4603 37.2238 -165.6695 75.8204 -40.9055 -44.4406 -162.9507 80.3235 70.5262 -47.9839 -164.7098 179.9617 0.4069 0.2242 -179.3306 -179.8773 0.6514 -0.1334 -179.6047 -0.2579 179.818 179.375 -0.5492 -179.9742 0.1486 0.517 -179.3602 58.3572 -121.2826 178.5064 -1.1334 -63.6828 116.6774 -179.7237 0.1664 0.1869 -179.923 -0.1474 -179.954 179.7297 -0.077 -179.987 0.1869 0.1171 -179.709 -179.4224 0.4684 179.979 -0.2076 -0.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14999999999986 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240297 0.000000 5.538674 4.219111 0.000000 2.815968 3.393801 5.906677 0.000000 9.115593 8.542524 4.887599 8.630841 0.000000 11.314099 10.556722 6.452711 11.388028 3.273671 0.000000 10.491221 9.638608 5.504479 10.707227 3.208780 1.116905 0.000000 3.721597 2.906471 3.738889 2.474810 6.726239 9.352362 8.623982 0.000000 4.333926 3.309957 2.348383 3.781251 5.490222 7.936747 7.172154 1.479734 0.000000 5.382247 4.604231 2.388066 4.709640 4.170284 6.807988 6.144857 2.579511 1.359774 0.000000 2.364029 2.492342 4.472974 1.490656 7.496737 10.081590 9.348949 1.543976 2.504527 3.511437 0.000000 6.064697 5.080904 1.448853 5.952026 3.581416 5.661851 4.869863 3.767010 2.303354 1.504022 4.599713 0.000000 4.494586 3.017871 1.313051 4.756974 5.791758 7.684687 6.773767 2.630285 1.506723 2.291027 3.362393 2.214344 0.000000 6.247498 5.793175 3.737566 5.108901 3.685765 6.753063 6.305450 3.352015 2.597400 1.448872 4.193373 2.528260 3.735737 0.000000 7.251740 6.391508 2.516712 7.117762 2.377026 4.358977 3.644152 5.000241 3.578204 2.502105 5.802846 1.339813 3.519953 2.916036 0.000000 7.918496 7.305762 3.837168 7.380635 1.291402 4.267833 3.912252 5.435907 4.206843 2.879690 6.235242 2.436409 4.605684 2.493765 1.489645 0.000000 7.394179 6.962239 4.249830 6.409061 2.473957 5.686349 5.398373 4.670900 3.746095 2.419997 5.465578 2.826326 4.614381 1.345520 2.548374 1.492201 0.000000 1.376466 1.204563 4.518015 2.417631 8.319710 10.568247 9.725381 2.523000 3.165089 4.361710 1.530675 5.083707 3.342413 5.349147 6.354680 7.073749 6.556277 0.000000 4.525680 3.954381 4.469620 2.591314 6.680436 9.535762 8.907026 1.111495 2.142210 2.783955 2.187207 4.185852 3.519470 3.075557 5.271657 5.420710 4.410606 3.458644 0.000000 3.961138 2.646683 4.054614 2.822596 7.491139 9.975834 9.192664 1.117876 2.141706 3.363915 2.186032 4.356685 2.830495 4.246291 5.637591 6.206998 5.534241 2.644567 1.763021 0.000000 2.576063 3.175505 4.382976 2.198589 6.921546 9.508451 8.825486 2.196920 2.629629 3.282142 1.125571 4.312859 3.512120 3.817800 5.381134 5.715540 4.968884 2.155787 2.691765 3.104454 0.000000 4.134619 2.295652 2.133662 4.755917 6.856449 8.584727 7.622158 2.924184 2.284709 3.322898 3.446482 3.275269 1.089975 4.746477 4.546957 5.687495 5.688642 2.973549 3.948465 2.788237 3.812676 0.000000 6.141052 5.875501 4.569213 4.562383 4.604607 7.763765 7.365323 3.172612 2.921634 2.181268 3.937418 3.511570 4.301134 1.090559 4.005333 3.497500 2.137657 5.290632 2.581236 4.092896 3.638025 5.200743 0.000000 7.925898 6.982905 2.864262 8.051612 2.595867 3.604766 2.733709 5.915776 4.451456 3.518604 6.679505 2.149290 4.079971 4.010133 1.095660 2.221201 3.532523 7.062917 6.276922 6.471787 6.257756 4.997192 5.100021 0.000000 8.168370 7.886909 5.339722 6.967518 2.713423 5.976741 5.884152 5.447669 4.696284 3.424191 6.186582 3.913600 5.669364 2.126430 3.513322 2.197758 1.089911 7.392480 5.016672 6.333343 5.654212 6.732545 2.494989 4.401674 0.000000 2.474433 3.694508 6.535627 1.020312 9.266200 11.971786 11.289849 3.373931 4.556379 5.457441 2.081382 6.628347 5.412046 5.847789 7.770824 8.042512 7.098534 2.613467 3.570162 3.729620 2.499015 5.340210 5.317043 8.672791 7.632513 0.000000 3.728049 4.292021 6.246181 1.015662 8.403679 11.326271 10.726562 2.703903 3.984378 4.684614 2.081176 6.061338 5.187185 4.793632 7.128423 7.187476 6.062289 3.324611 2.396251 3.209042 2.512627 5.361708 4.070532 8.129811 6.484810 1.645189 0.000000 9.712935 9.262708 5.794168 9.028692 1.016411 3.697299 3.900837 7.252570 6.132966 4.778110 8.003671 4.426308 6.605466 4.010059 3.317726 1.999791 2.676988 8.950588 7.070970 8.062852 7.395477 7.686720 4.768495 3.612008 2.488593 9.656876 8.696554 0.000000 0.995682 2.376249 5.922315 3.704566 9.786083 11.792020 10.918992 4.497775 5.013718 6.106553 3.269271 6.628289 4.913389 7.079751 7.818843 8.607662 8.197376 1.988711 5.378386 4.582156 3.514778 4.374488 7.046549 8.398246 9.018480 3.323212 4.657505 10.438311 0.000000 0.9722743 0.1649884 0.1497547 -13.99874 -13.99533 -10.05199 -9.97233 -9.96978 -9.94310 -9.93471 -9.93356 -9.92843 -9.92606 -9.92363 -9.92356 -9.92239 -1.05367 -1.05308 -0.96639 -0.88425 -0.85540 -0.83812 -0.76956 -0.74203 -0.70372 -0.68281 -0.64490 -0.61100 -0.56717 -0.55594 -0.54053 -0.51331 -0.48290 -0.46967 -0.46489 -0.46305 -0.44794 -0.44034 -0.42650 -0.41977 -0.40974 -0.40841 -0.40509 -0.40112 -0.38808 -0.38133 -0.37227 -0.36330 -0.35869 -0.35221 -0.33848 -0.33384 -0.32761 -0.31285 -0.29641 -0.28570 -0.25658 -0.24134 -0.21676 -0.21228 -0.20865 -0.20687 -0.13792 -0.06232 -0.06038 -0.05886 -0.05301 -0.00579 0.01651 0.02455 0.05900 0.07940 0.08286 0.09686 0.10210 0.10855 0.11013 0.12512 0.13005 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85944 0.94862 0.87936 1.18378 1.15038 1.13512 0.41652 0.36666 0.35474 1.13245 0.85922 0.97355 0.83713 1.10736 1.13207 1.17463 0.38710 0.25488 0.34418 1.15985 0.83020 0.89375 0.76744 0.96003 1.09384 0.83601 -0.03476 0.26678 0.27159 1.15941 0.83098 0.84264 0.81858 0.99038 0.93348 1.13058 0.27338 0.18697 0.41653 1.15975 0.83035 0.88931 0.77929 1.02234 1.09835 0.80725 0.20675 0.18407 0.30585 1.16055 0.82960 0.96800 0.89055 0.98578 0.89762 0.80315 0.11527 0.15125 0.19839 1.16054 0.82961 0.96828 0.88893 0.98564 0.89852 0.80597 0.10215 0.15509 0.19976 1.17420 0.81415 0.71821 0.69726 0.88850 0.92928 0.88201 0.12024 0.23476 0.12550 1.17438 0.81380 0.75276 0.41900 0.92952 0.90255 0.75750 -0.22942 -0.09480 0.22782 1.17429 0.81375 0.74714 0.50707 0.92270 0.90644 0.80073 -0.08680 -0.11237 0.22152 1.17438 0.81407 0.73495 0.58969 0.85123 0.81797 0.91805 0.04495 0.07595 0.15405 1.17446 0.81372 0.76947 0.37556 0.94931 0.83631 0.78047 -0.10215 0.09182 0.21920 1.17449 0.81393 0.77848 0.56339 0.91978 0.91403 0.72900 0.17145 0.17057 0.20321 1.17438 0.81394 0.75607 0.52933 0.94717 0.92616 0.74876 0.11500 0.11936 0.22602 1.17442 0.81381 0.75856 0.61934 0.96095 0.92370 0.71791 0.10653 0.13539 0.19319 1.17450 0.81396 0.77771 0.37639 0.89248 0.91456 0.73891 0.03703 -0.00162 0.19096 1.17437 0.81402 0.75176 0.52715 0.92440 0.91324 0.78373 0.04864 0.14653 0.25091 1.17462 0.81389 0.81444 0.19795 0.75591 0.92053 0.77712 0.14648 0.12007 0.07014 0.51009 0.27061 0.50090 0.23822 0.50633 0.24000 0.51028 0.18680 0.51769 0.24506 0.50471 0.19437 0.51638 0.25322 0.50265 0.20122 0.50914 0.22180 0.51084 0.25404 0.46860 0.14771 -2.9355 -4.9300 2.2200 6.1523 -104.0730 -95.8799 -103.0342 -4.9785 -10.0459 3.0511 -3.0773 5.1158 -2.0385 -4.9785 -10.0459 3.0511 -80.8171 -43.5000 13.6182 -2.8378 1.4891 59.6059 -11.2917 11.0958 22.6179 -11.4721 -7419.8838 -1098.3982 -377.4004 -191.6059 -232.0366 -65.9176 12.3534 141.3141 5.7466 -1136.3376 -1172.9022 -242.8815 47.9728 -8.6194 -37.4606 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 0 234.14999999999986 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319766 0.000000 5.873570 4.311585 0.000000 2.786259 3.444979 6.036199 0.000000 9.252151 8.541558 4.912857 8.635390 0.000000 11.501746 10.445902 6.275340 11.532725 3.751677 0.000000 10.439860 9.321349 5.137466 10.507546 3.269622 1.144053 0.000000 3.784779 2.904309 3.808837 2.484094 6.781155 9.455957 8.397959 0.000000 4.483394 3.286566 2.373932 3.830982 5.554874 7.994422 6.920089 1.504809 0.000000 5.509307 4.586154 2.398221 4.730170 4.197010 6.922073 5.910540 2.613891 1.397557 0.000000 2.405536 2.499782 4.631852 1.476764 7.533800 10.211478 9.163055 1.557967 2.573003 3.549348 0.000000 6.256306 5.072429 1.441880 5.978257 3.635133 5.695614 4.621479 3.779361 2.299880 1.476200 4.653329 0.000000 4.807641 3.106255 1.339608 4.877261 5.828565 7.573915 6.443346 2.675255 1.489799 2.290854 3.513743 2.196377 0.000000 6.252754 5.720451 3.750018 5.034562 3.733367 7.054124 6.184076 3.343157 2.618710 1.445523 4.136672 2.524576 3.729897 0.000000 7.445818 6.399349 2.521583 7.144234 2.394883 4.435560 3.424101 5.033244 3.605087 2.490060 5.859534 1.370020 3.532281 2.916985 0.000000 8.017079 7.267646 3.837418 7.348336 1.333474 4.618229 3.859079 5.448758 4.231284 2.864928 6.233017 2.453982 4.607178 2.496748 1.481326 0.000000 7.438508 6.923770 4.277807 6.362085 2.494540 6.072567 5.339442 4.700194 3.801233 2.439701 5.445868 2.852552 4.639009 1.379536 2.548128 1.480479 0.000000 1.402309 1.246701 4.722333 2.421020 8.368868 10.616560 9.525271 2.553562 3.232274 4.407163 1.532844 5.160939 3.546802 5.301403 6.436233 7.085571 6.544651 0.000000 4.538750 3.960446 4.492644 2.570730 6.688467 9.670171 8.668016 1.107469 2.145703 2.780391 2.156013 4.153549 3.524922 3.033437 5.253521 5.387138 4.400230 3.463051 0.000000 3.987557 2.676703 4.142688 2.793543 7.588111 10.064054 8.978913 1.104427 2.161594 3.423028 2.167176 4.397299 2.881254 4.271992 5.707850 6.260620 5.602979 2.675410 1.781234 0.000000 2.656845 3.146831 4.538364 2.182153 6.915644 9.653406 8.647419 2.183625 2.681999 3.281725 1.118080 4.349927 3.659622 3.702155 5.411228 5.670907 4.889487 2.137941 2.614250 3.070525 0.000000 4.556490 2.506910 2.126352 4.969730 6.882191 8.376296 7.233842 3.018477 2.290375 3.339461 3.681327 3.248642 1.091443 4.758286 4.544535 5.683682 5.722097 3.297522 4.010464 2.879713 4.038726 0.000000 6.095111 5.812749 4.608809 4.463907 4.640578 8.098486 7.258175 3.179018 2.971468 2.210769 3.858621 3.522644 4.323957 1.096715 4.013504 3.494689 2.153054 5.224439 2.562339 4.130845 3.485544 5.251923 0.000000 8.158981 7.005298 2.855167 8.092964 2.600333 3.536291 2.450546 5.948775 4.469721 3.501878 6.752012 2.170996 4.087911 4.008899 1.093082 2.216208 3.527963 7.167639 6.257242 6.542329 6.311004 4.980801 5.105577 0.000000 8.158172 7.831626 5.374925 6.881803 2.748862 6.496280 5.916744 5.467171 4.751961 3.447724 6.134018 3.948411 5.697376 2.160349 3.527212 2.211453 1.097149 7.346409 4.999479 6.393875 5.535231 6.771655 2.499482 4.412901 0.000000 2.421390 3.737841 6.733354 1.024420 9.335560 12.190818 11.171599 3.407150 4.652825 5.533783 2.110938 6.722000 5.590263 5.824840 7.867534 8.074144 7.104460 2.609598 3.571341 3.693513 2.572985 5.605611 5.257981 8.789477 7.592299 0.000000 3.753024 4.339259 6.372025 1.023815 8.440619 11.561207 10.578470 2.705134 4.046265 4.728149 2.110330 6.103399 5.293608 4.753253 7.174336 7.185703 6.049222 3.353387 2.349052 3.135629 2.576310 5.542682 4.000947 8.186864 6.434668 1.710219 0.000000 9.711947 9.164846 5.781223 8.890034 1.045966 4.439263 4.147375 7.197130 6.109978 4.715134 7.910040 4.423853 6.579033 3.942328 3.307391 1.973451 2.572965 8.878736 6.959928 8.055633 7.252979 7.657010 4.671794 3.634840 2.381692 9.578955 8.586522 0.000000 0.995592 2.403801 6.211800 3.683741 9.893320 11.895606 10.820700 4.519023 5.105848 6.189238 3.281653 6.777360 5.173085 7.054673 7.977686 8.675099 8.213551 1.974239 5.366258 4.571574 3.565992 4.742953 6.979547 8.599432 8.986301 3.288611 4.680481 10.418259 0.000000 0.9067639 0.1656146 0.1492092 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7252 LenP2D= 23917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.557768888049 -848.646651124637 -0.088882236588 -848.687791673997 -0.041140549359 -848.253923792668 0.433867881329 -848.786305959043 -0.532382166376 -848.818840036577 -0.032534077534 -848.825640320553 -0.006800283976 -848.826599094288 -0.000958773735 -848.826701922605 -0.000102828317 -848.826708722569 -0.000006799964 -848.826691025153 0.000017697416 -848.826689744658 0.000001280495 -848.826691339094 -0.000001594437 -848.826691302961 0.000000036133 -848.826691413331 -0.000000110370 -848.826691427415 -0.000000014084 -848.826691428253 -0.000000000839 -848.826691428340 -0.000000000087 -848.826691428368 -0.000000000028 -848.826691428 19 8.455957612028e+02 -4.332374396878e+03 1.462635366838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15493162e+00 -1.93961558e+00 8.73433613e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013053457 -0.007031714 0.025496874 0.005683991 0.046915381 -0.050134898 0.024038514 0.015043066 0.001742934 0.003034637 0.006348361 0.004429462 0.034166433 0.022549291 0.003117627 0.058501926 -0.040980524 0.011424551 -0.058024401 0.041782201 -0.011418251 -0.007693957 -0.008033455 -0.011929474 -0.014581080 0.019438750 -0.007508273 0.037225647 -0.001888248 0.005554595 -0.004273121 -0.004526852 -0.004974484 -0.046384732 -0.000272056 -0.005746820 -0.009624792 -0.018039749 0.000118356 -0.032838086 0.008177195 -0.005712966 0.028126233 -0.003245414 0.004313778 -0.036258874 -0.001886587 -0.005147143 0.031025411 -0.002464736 0.004604651 0.001660922 -0.037606496 0.036741387 -0.000366283 0.000916142 0.005145166 0.001369927 -0.001106197 0.007802681 -0.003242930 0.001795120 -0.005223305 0.002454837 0.003917715 -0.000751061 -0.000254959 -0.005992101 0.000386111 -0.000566654 -0.000733645 0.000034431 0.001638952 -0.005109253 0.000648094 -0.007991992 0.004060533 0.005357944 0.004808243 -0.011177355 -0.006174996 -0.000891502 -0.020127043 0.001462726 0.002311149 -0.000722330 -0.003659698 0.058501926 0.019087225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.843838876358 -848.843852229672 -0.000013353313 -848.843851868915 0.000000360757 -848.843852259984 -0.000000391069 -848.843852371387 -0.000000111403 -848.843852408365 -0.000000036977 -848.843852418031 -0.000000009666 -848.843852418283 -0.000000000252 -848.843852418344 -0.000000000062 -848.843852418326 0.000000000018 -848.843852418 10 8.448835762131e+02 -4.312132389731e+03 1.452976626753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.829172 -18.787283 -14.103720 -14.102953 -14.010736 -13.997067 -13.996459 -10.054714 -9.972214 -9.971241 -9.943842 -9.938607 -9.936169 -9.934691 -9.929460 -9.927993 -9.926334 -9.924746 -1.041161 -1.035885 -0.956647 -0.881207 -0.847085 -0.832595 -0.765417 -0.735259 -0.697767 -0.678621 -0.643548 -0.612569 -0.568287 -0.552546 -0.533084 -0.513044 -0.480123 -0.476583 -0.469760 -0.456498 -0.447163 -0.432068 -0.427479 -0.420166 -0.408449 -0.404903 -0.402551 -0.395585 -0.385919 -0.377554 -0.371937 -0.358181 -0.356463 -0.351399 -0.343368 -0.331264 -0.328288 -0.319920 -0.295299 -0.281403 -0.255479 -0.237757 -0.229528 -0.214952 -0.208453 -0.199730 -0.145790 -0.076344 -0.073868 -0.072107 -0.058328 -0.009511 0.011197 0.021881 0.057146 0.072392 0.081938 0.094141 0.097769 0.104109 0.115466 0.125497 0.128081 0.139586 0.145242 0.156909 0.160316 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95267 0.89228 1.16899 1.14623 1.13168 0.40632 0.36796 0.37028 1.13254 0.85915 0.97724 0.85818 1.11364 1.11804 1.14432 0.39959 0.26053 0.36302 1.15993 0.83012 0.89871 0.78929 0.95908 1.06881 0.83874 -0.00889 0.25077 0.27506 1.15928 0.83120 0.82766 0.79512 0.99353 0.94954 1.13999 0.27181 0.22196 0.43228 1.15997 0.83015 0.90259 0.82960 1.01603 1.04449 0.79493 0.24121 0.16519 0.30322 1.16060 0.82959 0.96953 0.91189 1.06603 0.80032 0.79380 0.07667 0.20582 0.20596 1.16060 0.82959 0.97426 0.89340 1.06857 0.79584 0.79878 0.03255 0.21023 0.20760 1.17423 0.81414 0.72050 0.69575 0.88293 0.92739 0.87861 0.12566 0.22244 0.12912 1.17443 0.81384 0.75328 0.44135 0.91425 0.89670 0.75251 -0.21179 -0.10422 0.22278 1.17430 0.81379 0.74764 0.50302 0.91664 0.90759 0.80047 -0.09421 -0.12106 0.22537 1.17438 0.81409 0.73561 0.57787 0.85622 0.81684 0.91376 0.03736 0.07384 0.13318 1.17444 0.81374 0.76731 0.39514 0.94328 0.84571 0.77841 -0.10076 0.09435 0.21871 1.17451 0.81395 0.77780 0.56466 0.90206 0.92035 0.73096 0.15991 0.17641 0.20922 1.17441 0.81397 0.75525 0.55330 0.93588 0.92240 0.74314 0.12100 0.10865 0.22868 1.17444 0.81378 0.76033 0.63059 0.95843 0.92254 0.70505 0.10113 0.13008 0.19143 1.17452 0.81395 0.77892 0.38222 0.88357 0.91484 0.73641 0.02365 -0.00457 0.20121 1.17439 0.81407 0.75011 0.53817 0.90999 0.91027 0.78641 0.04651 0.14707 0.25803 1.17472 0.81391 0.81567 0.22631 0.74099 0.91347 0.75602 0.14919 0.11326 0.08245 0.51209 0.28071 0.50627 0.23170 0.51028 0.24385 0.51120 0.19596 0.51469 0.25153 0.50541 0.18157 0.51280 0.25836 0.49503 0.19663 0.50096 0.22225 0.50516 0.27019 0.47027 0.14469 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 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.428144 -0.226249 -0.061623 -0.622366 -0.287381 -0.020223 0.028566 -0.570770 0.346877 0.126446 -0.133153 0.069662 -0.429834 -0.356688 -0.387805 0.095287 -0.335027 0.214023 0.207196 0.262038 0.245870 0.292846 0.233776 0.313023 0.228835 0.308340 0.276788 0.224653 0.385037 0.00000 -1.36296914e+00 -1.95132879e+00 7.83992957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4643 -4.9598 1.9927 6.3696 -105.0470 -95.3439 -103.4653 -3.7514 -8.4932 3.0950 -3.7616 5.9415 -2.1799 -3.7514 -8.4932 3.0950 -128.2666 -49.8404 13.7911 -1.4121 -9.2159 53.1320 -14.0155 12.2039 20.2264 -15.4836 -7534.1198 -1159.5190 -405.2517 -285.0506 -179.5855 -94.5739 23.5887 179.0366 27.0510 -1148.9542 -1169.2004 -262.5773 50.6575 23.3362 -66.0467 0 -848.8438524 5.427E-9 1.386E-5 -2.7966623,4.4173457,-1.6206834,-2.7890543,-6.3144608,2.3010372 C01 [X(C11H11N5O2)] -1.3629691 -1.9513288 0.783993 @ 0.000000274 -0.000004912 -0.000005894 0.000001999 -0.000018353 0.000000008 -0.000003248 -0.000012204 0.000006898 0.000007044 0.000011642 -0.000006782 -0.000034097 0.000000411 -0.000004206 0.000012365 0.000012357 0.000003978 0.000004314 0.000010212 -0.000000830 0.000001395 -0.000015744 0.000006188 -0.000004583 0.000022407 -0.000011563 -0.000006773 -0.000021490 0.000002781 -0.000006754 -0.000016040 -0.000006906 0.000009793 0.000034426 -0.000011065 0.000009154 -0.000001508 0.000005336 0.000001546 0.000004224 0.000004277 -0.000047772 0.000034541 -0.000019894 0.000050040 -0.000014582 0.000019295 -0.000002339 -0.000001505 -0.000000596 -0.000009801 0.000034437 0.000003124 -0.000000122 0.000000659 0.000001291 -0.000000024 -0.000007215 -0.000007203 -0.000000408 0.000002284 -0.000000131 0.000001805 0.000000365 0.000000577 -0.000001926 -0.000000211 -0.000001025 0.000012218 -0.000041553 0.000016212 0.000002629 0.000000265 0.000001150 -0.000003759 -0.000004193 0.000004052 0.000003539 -0.000010574 0.000001363 0.000003632 0.000009748 0.000000853 -0.000000142 -0.000007895 -0.000001290 234.14999999999986 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000133700 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14999999999986 0 1 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16170.inp" -scrdir="/scratch/" chk=000133700-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 000133700 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000051 0.000021 0.072504 0.014823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.4283124009 202 476 202 64 64 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 29 29 29 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 0 234.14999999999986 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319767 0.000000 5.873571 4.311585 0.000000 2.786258 3.444979 6.036199 0.000000 9.252151 8.541558 4.912858 8.635391 0.000000 11.501746 10.445902 6.275340 11.532725 3.751676 0.000000 10.439860 9.321349 5.137465 10.507546 3.269622 1.144054 0.000000 3.784779 2.904310 3.808837 2.484094 6.781155 9.455957 8.397958 0.000000 4.483395 3.286567 2.373933 3.830982 5.554874 7.994421 6.920089 1.504809 0.000000 5.509308 4.586155 2.398222 4.730171 4.197010 6.922073 5.910540 2.613892 1.397557 0.000000 2.405536 2.499782 4.631853 1.476763 7.533801 10.211478 9.163055 1.557968 2.573003 3.549349 0.000000 6.256306 5.072429 1.441881 5.978257 3.635134 5.695614 4.621479 3.779360 2.299879 1.476199 4.653329 0.000000 4.807642 3.106255 1.339608 4.877261 5.828565 7.573914 6.443345 2.675255 1.489799 2.290853 3.513743 2.196376 0.000000 6.252754 5.720452 3.750019 5.034562 3.733367 7.054124 6.184076 3.343158 2.618710 1.445524 4.136673 2.524576 3.729897 0.000000 7.445818 6.399349 2.521583 7.144234 2.394883 4.435560 3.424101 5.033244 3.605087 2.490059 5.859534 1.370020 3.532280 2.916985 0.000000 8.017079 7.267646 3.837417 7.348336 1.333475 4.618228 3.859079 5.448758 4.231283 2.864927 6.233017 2.453982 4.607177 2.496748 1.481326 0.000000 7.438508 6.923771 4.277808 6.362086 2.494540 6.072567 5.339442 4.700194 3.801233 2.439701 5.445868 2.852552 4.639009 1.379536 2.548127 1.480479 0.000000 1.402310 1.246701 4.722333 2.421020 8.368868 10.616560 9.525271 2.553562 3.232274 4.407163 1.532843 5.160939 3.546802 5.301403 6.436232 7.085570 6.544651 0.000000 4.538750 3.960446 4.492644 2.570730 6.688467 9.670170 8.668016 1.107469 2.145702 2.780391 2.156013 4.153548 3.524921 3.033437 5.253520 5.387137 4.400229 3.463050 0.000000 3.987557 2.676704 4.142688 2.793543 7.588111 10.064053 8.978912 1.104426 2.161593 3.423028 2.167176 4.397298 2.881254 4.271992 5.707849 6.260619 5.602979 2.675410 1.781233 0.000000 2.656845 3.146831 4.538364 2.182153 6.915644 9.653405 8.647418 2.183625 2.681999 3.281725 1.118080 4.349926 3.659622 3.702155 5.411227 5.670907 4.889487 2.137941 2.614250 3.070525 0.000000 4.556490 2.506910 2.126352 4.969730 6.882192 8.376296 7.233841 3.018477 2.290376 3.339462 3.681328 3.248642 1.091444 4.758287 4.544536 5.683682 5.722097 3.297522 4.010463 2.879713 4.038725 0.000000 6.095111 5.812749 4.608809 4.463907 4.640578 8.098485 7.258174 3.179018 2.971467 2.210769 3.858621 3.522643 4.323956 1.096714 4.013503 3.494689 2.153054 5.224439 2.562339 4.130844 3.485544 5.251923 0.000000 8.158982 7.005299 2.855167 8.092964 2.600333 3.536291 2.450545 5.948775 4.469721 3.501878 6.752013 2.170997 4.087911 4.008900 1.093083 2.216208 3.527963 7.167639 6.257242 6.542329 6.311004 4.980801 5.105577 0.000000 8.158172 7.831627 5.374926 6.881803 2.748863 6.496280 5.916745 5.467171 4.751961 3.447724 6.134019 3.948411 5.697375 2.160349 3.527212 2.211453 1.097149 7.346409 4.999478 6.393875 5.535231 6.771655 2.499482 4.412902 0.000000 2.421390 3.737841 6.733355 1.024420 9.335561 12.190818 11.171599 3.407151 4.652825 5.533784 2.110938 6.722000 5.590263 5.824841 7.867534 8.074144 7.104461 2.609598 3.571342 3.693514 2.572985 5.605612 5.257982 8.789477 7.592300 0.000000 3.753024 4.339260 6.372026 1.023816 8.440619 11.561206 10.578470 2.705135 4.046265 4.728150 2.110330 6.103398 5.293608 4.753253 7.174335 7.185703 6.049222 3.353386 2.349052 3.135629 2.576310 5.542682 4.000947 8.186865 6.434668 1.710219 0.000000 9.711947 9.164846 5.781223 8.890034 1.045966 4.439263 4.147375 7.197130 6.109978 4.715133 7.910040 4.423853 6.579032 3.942328 3.307391 1.973451 2.572964 8.878736 6.959928 8.055632 7.252979 7.657011 4.671793 3.634840 2.381692 9.578956 8.586522 0.000000 0.995593 2.403801 6.211800 3.683741 9.893320 11.895605 10.820700 4.519024 5.105849 6.189239 3.281653 6.777359 5.173085 7.054674 7.977686 8.675099 8.213551 1.974240 5.366258 4.571574 3.565992 4.742953 6.979547 8.599432 8.986301 3.288611 4.680482 10.418259 0.000000 C11H11N5O2 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 0 234.14999999999986 AuxInfo=1/0/N:17,14,8,15,13,9,16,10,11,12,18,5,4,3,1,2;6,7/E:;(1,2)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.2,16.1;1.1,2.1/rA:29OO1N2NN2N1N1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s4s8;s3s10;s3s9;s10;s12;s5s15;s14s16;s1s2s11;s8;s8;s11;s13;s14;s15;s17;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9067639 0.1656146 0.1492092 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= 8515 NPrTT= 44367 LenC2= 7252 LenP2D= 23917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.583872294410 -848.664714449325 -0.080842154914 -848.669379349283 -0.004664899958 -848.344972035915 0.324407313368 -848.809775121843 -0.464803085928 -848.811678799078 -0.001903677235 -848.841685266362 -0.030006467283 -848.843528058825 -0.001842792463 -848.843800974025 -0.000272915200 -848.843814022795 -0.000013048770 -848.843821005613 -0.000006982818 -848.843854968215 -0.000033962602 -848.843853812182 0.000001156034 -848.843855017217 -0.000001205036 -848.843855090234 -0.000000073017 -848.843855268165 -0.000000177931 -848.843855282247 -0.000000014082 -848.843855283393 -0.000000001146 -848.843855283449 -0.000000000057 -848.843855283445 0.000000000005 -848.843855283 20 8.448835866167e+02 -4.312132289638e+03 1.452976535336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 1.85D+03 2.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 9.35D+02 4.59D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 5.06D+00 2.89D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 5.38D-03 5.72D-03. 77 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 8.17D-07 9.11D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 8.01D-11 7.49D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 9.51D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.621 -33.666 153.840 -22.489 12.965 91.027 786.362 -179.281 338.402 -136.229 71.606 180.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.200S Tue Oct 3 00:58:33 2017 -18.82917 -18.78728 -14.10372 -14.10296 -14.01073 -13.99707 -13.99646 -10.05471 -9.97222 -9.97124 -9.94384 -9.93861 -9.93617 -9.93469 -9.92946 -9.92800 -9.92633 -9.92474 -1.04116 -1.03588 -0.95665 -0.88121 -0.84709 -0.83259 -0.76542 -0.73526 -0.69777 -0.67862 -0.64355 -0.61257 -0.56829 -0.55255 -0.53308 -0.51304 -0.48012 -0.47659 -0.46976 -0.45650 -0.44716 -0.43207 -0.42748 -0.42017 -0.40845 -0.40490 -0.40255 -0.39559 -0.38592 -0.37755 -0.37194 -0.35818 -0.35646 -0.35140 -0.34337 -0.33126 -0.32829 -0.31992 -0.29530 -0.28140 -0.25548 -0.23776 -0.22953 -0.21495 -0.20846 -0.19973 -0.14579 -0.07634 -0.07387 -0.07211 -0.05833 -0.00951 0.01120 0.02188 0.05715 0.07239 0.08194 0.09414 0.09777 0.10411 0.11547 0.12550 0.12808 0.13959 0.14525 0.15690 0.16031 0.17065 0.17971 0.18280 0.18898 0.19951 0.21667 0.22222 0.23078 0.24326 0.25592 0.25869 0.26819 0.28378 0.29465 0.30381 0.30681 0.30955 0.31968 0.32315 0.33584 0.34405 0.34651 0.35134 0.35639 0.36164 0.36495 0.37736 0.38653 0.38939 0.39131 0.40125 0.40855 0.42174 0.43042 0.43190 0.44110 0.45086 0.46002 0.46816 0.47253 0.48317 0.48692 0.50228 0.50677 0.50916 0.52203 0.53430 0.54597 0.56636 0.56845 0.57259 0.58580 0.60561 0.61676 0.62396 0.62593 0.64363 0.65833 0.66569 0.68459 0.68883 0.69610 0.71267 0.72031 0.75059 0.76287 0.78540 0.81191 0.82150 0.83643 0.86659 0.88777 0.90295 0.91286 0.92308 0.94160 0.94985 0.96225 0.97288 0.98977 1.01252 1.02909 1.08763 1.09744 1.12578 1.14254 1.17154 1.19049 1.25105 1.26023 1.30170 1.32882 1.37353 1.42416 1.44635 1.45866 1.49731 1.57355 1.69540 22.28568 22.38271 22.50662 22.54920 22.55517 22.57326 22.59958 22.64692 22.70349 22.74508 22.78243 31.01504 31.45983 31.50381 31.53024 31.55070 41.43646 41.51847 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 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.428149 -0.226236 -0.061661 -0.622407 -0.287349 -0.020215 0.028558 -0.570736 0.346808 0.126551 -0.133015 0.069727 -0.429810 -0.356746 -0.387826 0.095206 -0.334988 0.213962 0.207170 0.262019 0.245820 0.292835 0.233783 0.313032 0.228842 0.308341 0.276788 0.224653 0.385042 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 18 O O N N N N N C C C C C C C C C C C -0.043106 -0.226236 -0.061661 -0.037278 -0.062696 -0.020215 0.028558 -0.101547 0.346808 0.126551 0.112804 0.069727 -0.136975 -0.122962 -0.074793 0.095206 -0.106146 0.213962 0.00000 1.46487340e+00 1.90884809e+00 7.00154895e-01 2.74621289e+02 -3.36662236e+01 1.53840481e+02 -2.24889634e+01 1.29654637e+01 9.10267061e+01 -3.3376 -0.0004 -0.0004 0.0005 4.2231 6.0531 12.8524 17.6945 30.8349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7489 17.1286 30.8193 35.9808 57.0416 65.1971 70.2482 80.6768 98.1992 111.8968 160.9399 211.5422 238.6081 247.9035 260.2820 282.9850 334.1100 345.2750 379.0998 416.1883 460.1635 472.2195 482.2087 540.6472 576.2606 591.7932 616.7985 632.2146 666.1800 700.8174 709.8437 728.5566 756.3170 778.2125 784.3136 812.8576 876.3535 882.8840 910.9520 912.7938 955.6856 966.2024 985.2814 1030.3172 1047.8358 1079.7446 1087.4197 1108.2298 1140.7022 1168.9210 1191.2644 1232.5267 1244.8266 1262.1642 1283.8085 1300.8732 1324.3110 1343.0861 1355.7922 1383.4326 1391.8040 1435.4781 1452.6151 1503.6422 1556.8811 1608.6056 1631.0555 1657.9976 1675.1612 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