Gaussian 09 GINC-KIMIK2078 CBGUSER 000278803 EM64L-G09RevD.01 21-Mar-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 246.11279999999988 0 1 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31581.inp" -scrdir="/scratch/" chk=000278803.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278803 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 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 R31 R32 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 12 13 10 25 11 26 14 29 15 8 30 12 15 16 15 18 18 31 11 12 19 13 20 21 14 22 23 24 17 27 18 28 1.436 1.4545 1.4138 0.9856 1.4327 0.9823 1.4286 0.9813 1.2081 1.4066 1.0252 1.4855 1.4474 1.4098 1.4316 1.4581 1.2917 1.0141 1.5527 1.5559 1.1144 1.5438 1.1128 1.1241 1.5396 1.1118 1.1038 1.1085 1.35 1.1043 1.4656 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 12 10 11 14 8 12 12 15 6 6 15 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 7 7 10 1 1 1 11 11 14 4 4 4 13 13 23 5 5 7 7 7 17 16 16 18 8 8 9 1 2 3 4 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 30 15 16 16 15 18 18 31 11 12 19 12 19 19 10 13 20 13 20 20 7 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 7 8 8 17 27 27 18 28 28 9 17 17 111.7745 111.8097 110.5508 110.6429 104.0409 117.0611 121.3431 121.2408 108.8448 115.1681 123.5716 119.8771 111.6478 110.9656 103.059 104.9712 112.8434 113.5573 109.1233 105.101 110.4189 105.8636 112.7323 113.2056 108.2142 107.1292 105.0642 112.5547 109.4665 113.9618 107.4939 104.5431 106.5442 113.1933 111.4667 112.9729 110.0408 110.8879 103.7586 111.6066 111.5048 108.7739 120.414 124.4883 114.9091 121.3123 116.1843 122.4826 122.9441 120.8621 116.1884 116.2024 113.2633 130.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 6 6 18 18 6 6 15 15 31 31 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 22 22 22 7 7 27 27 16 16 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 7 10 21 11 14 22 11 12 19 10 13 20 13 23 24 15 18 1 10 21 1 10 21 5 8 5 8 17 27 17 27 5 7 5 7 9 17 9 17 8 17 3 13 20 3 13 20 3 13 20 1 7 21 1 7 21 1 7 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 18 28 18 28 8 9 8 9 105.243 -16.355 -137.8923 9.3278 129.8829 -110.2698 -59.0792 57.6467 179.5334 87.6815 -159.1631 -36.7553 -74.5952 49.3737 165.995 -150.9981 65.2988 108.8895 -132.9196 -5.0961 -64.3505 53.8404 -178.3362 9.9931 -165.237 -176.7594 8.0105 174.9178 -6.7041 1.96 -179.6618 25.8241 -159.1671 165.8059 -19.1853 -27.4356 156.7974 -165.1833 19.0498 -173.4581 1.4358 -137.8078 109.5368 -14.74 101.8862 -10.7692 -135.0461 -22.2779 -134.9333 100.7898 -104.3191 136.8535 11.4398 16.4381 -102.3892 132.1971 140.1475 21.3201 -104.0936 -113.811 131.261 2.5971 1.6207 -113.3073 118.0288 125.6015 10.6736 -117.9904 -158.0215 78.4277 -43.45 -41.3411 -164.892 73.2303 86.543 -37.0079 -158.8856 -1.839 177.2789 179.8864 -0.9958 -7.963 177.0235 172.8809 -2.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8063 LenP2D= 26704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.11D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00275 0.00499 0.00522 0.00830 0.01067 0.01130 0.01214 0.01281 0.01344 0.01379 0.01668 0.01926 0.02192 0.02517 0.03105 0.03220 0.03498 0.03883 0.04183 0.04726 0.04963 0.05087 0.05544 0.05805 0.06004 0.06382 0.06740 0.07148 0.07743 0.07939 0.08085 0.10657 0.11578 0.11932 0.13211 0.14238 0.14824 0.15917 0.16064 0.16135 0.16211 0.16890 0.17555 0.19021 0.19276 0.21258 0.22428 0.22692 0.24057 0.25005 0.25173 0.25498 0.26378 0.26934 0.27593 0.29039 0.31016 0.31473 0.32081 0.32255 0.32418 0.32454 0.32794 0.33266 0.33313 0.34440 0.34925 0.35074 0.36338 0.37301 0.37648 0.38170 0.39772 0.40950 0.42386 0.42744 0.44706 0.46674 0.50195 0.50911 0.51209 0.52908 0.53728 0.60885 0.73506 0.96181 RFO step: Lambda=-2.60471438D-07. 1 2 0.00099876 0.00000077 0.00000573 0.00000570 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 R31 R32 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 A50 A51 A52 A53 A54 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.79033 2.81624 2.76822 1.87606 2.78576 1.86936 2.77285 1.87192 2.37008 2.68574 2.02190 2.79448 2.74200 2.63572 2.63076 2.68628 2.50345 1.93992 2.95871 2.93264 2.08045 2.92749 2.08887 2.08138 2.90632 2.09642 2.09341 2.08333 2.60014 2.07078 2.73383 2.06104 1.90395 1.90803 1.91515 1.91142 1.67270 2.00703 2.13661 2.13690 2.06609 1.96912 2.24797 2.05592 1.93638 1.92448 1.82712 1.83724 1.96458 1.97632 1.97408 1.86817 1.92379 1.83241 1.90848 1.95571 1.96971 1.81366 1.85330 2.02870 1.83656 1.95732 1.86320 1.86793 1.91323 1.99844 1.89019 1.92869 1.93513 1.95578 1.83462 1.91778 1.92637 1.89223 2.14374 2.18417 1.95524 2.13575 2.02888 2.11845 2.08629 2.10429 2.09261 1.93355 2.00419 2.34543 1.65888 -0.55376 -2.62102 0.36750 2.51485 -1.67615 -1.18554 0.84293 2.97410 1.42354 -2.85004 -0.71896 -1.15031 0.99953 3.05119 -3.13832 0.00415 1.75529 -2.43501 -0.25806 -1.30982 0.78306 2.96001 0.08359 -3.06658 -3.13449 -0.00148 3.06345 -0.09411 0.00399 3.12962 -0.00348 -3.13626 3.13708 0.00430 -0.00370 3.13192 3.13888 -0.00869 3.14103 0.00702 -2.47057 1.78173 -0.31959 1.73098 -0.29990 -2.40123 -0.42964 -2.46052 1.72134 -1.57196 2.53609 0.42228 0.51758 -1.65756 2.51182 2.67073 0.49559 -1.61821 -2.12846 2.09099 -0.06962 -0.02600 -2.08974 2.03284 2.04377 -0.01997 -2.18058 -3.06316 1.04843 -1.03751 -1.00211 3.10949 1.02355 1.13778 -1.03381 -3.11975 -0.00855 3.13203 -3.13337 0.00721 0.01018 -3.13923 -3.13041 0.00337 0.00011 -0.00003 0.00013 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00021 -0.00011 0.00005 0.00001 0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00006 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00016 0.00006 0.00027 0.00006 0.00003 0.00002 -0.00002 0.00004 0.00009 -0.00004 0.00076 -0.00014 0.00024 -0.00020 -0.00021 0.00018 0.00003 0.00001 -0.00015 -0.00005 -0.00001 -0.00006 0.00001 0.00003 0.00008 0.00002 0.00002 0.00000 0.00009 -0.00001 -0.00015 -0.00001 0.00012 -0.00024 -0.00004 -0.00005 -0.00037 0.00009 -0.00011 0.00001 0.00024 -0.00023 -0.00001 0.00012 -0.00023 -0.00022 0.00008 0.00012 0.00013 0.00009 0.00006 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0.00013 -0.00008 0.00031 -0.00007 0.00021 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00054 -0.00031 0.00014 0.00006 0.00002 0.00014 0.00004 -0.00003 -0.00007 -0.00003 0.00002 0.00012 0.00000 -0.00002 -0.00009 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00024 -0.00019 0.00007 0.00010 -0.00005 -0.00017 0.00024 -0.00006 -0.00006 0.00013 -0.00008 0.00021 -0.00024 -0.00028 -0.00005 0.00007 0.00023 0.00024 0.00010 0.00012 -0.00007 -0.00011 -0.00006 0.00001 0.00008 -0.00022 -0.00023 0.00037 -0.00005 0.00001 0.00000 -0.00006 0.00010 0.00003 -0.00007 0.00000 0.00003 0.00002 0.00000 0.00005 -0.00015 0.00003 -0.00025 0.00019 0.00006 0.00001 0.00020 -0.00021 0.00003 -0.00010 0.00007 -0.00002 0.00003 -0.00001 -0.00056 -0.00091 -0.00072 0.00105 0.00106 0.00108 0.00095 0.00073 0.00084 0.00073 0.00073 0.00078 0.00014 0.00025 0.00030 -0.00057 -0.00117 -0.00112 -0.00108 -0.00085 -0.00130 -0.00125 -0.00103 0.00003 0.00019 0.00022 0.00038 -0.00019 -0.00006 -0.00038 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2.79403 2.74238 2.63558 2.63057 2.68661 2.50352 1.93990 2.95850 2.93255 2.08046 2.92756 2.08887 2.08138 2.90630 2.09645 2.09341 2.08336 2.60023 2.07080 2.73366 2.06103 1.90387 1.90760 1.91518 1.91147 1.67228 2.00695 2.13674 2.13685 2.06627 1.96903 2.24788 2.05626 1.93591 1.92398 1.82716 1.83744 1.96494 1.97664 1.97423 1.86827 1.92370 1.83219 1.90842 1.95583 1.96972 1.81334 1.85324 2.02934 1.83656 1.95699 1.86335 1.86778 1.91324 1.99858 1.89011 1.92863 1.93520 1.95585 1.83456 1.91768 1.92635 1.89228 2.14343 2.18449 1.95524 2.13583 2.02900 2.11824 2.08623 2.10414 2.09282 1.93325 2.00429 2.34562 1.65936 -0.55386 -2.62056 0.36709 2.51459 -1.67656 -1.18470 0.84343 2.97473 1.42356 -2.85013 -0.71890 -1.14990 0.99991 3.05163 -3.13868 0.00331 1.75579 -2.43445 -0.25751 -1.30942 0.78353 2.96047 0.08383 -3.06616 -3.13415 -0.00095 3.06301 -0.09480 0.00345 3.12883 -0.00383 -3.13678 3.13730 0.00434 -0.00334 3.13190 3.13869 -0.00925 3.14051 0.00699 -2.47223 1.78000 -0.32130 1.73005 -0.30090 -2.40221 -0.43133 -2.46228 1.71960 -1.57055 2.53732 0.42329 0.51829 -1.65702 2.51213 2.67223 0.49692 -1.61711 -2.12777 2.09168 -0.06888 -0.02519 -2.08893 2.03369 2.04442 -0.01931 -2.17987 -3.06339 1.04813 -1.03779 -1.00217 3.10935 1.02343 1.13766 -1.03401 -3.11992 -0.00859 3.13202 -3.13315 0.00746 0.01073 -3.13918 -3.12989 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000027 0.006050 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.520322e-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 R31 R32 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 12 13 10 25 11 26 14 29 15 8 30 12 15 16 15 18 18 31 11 12 19 13 20 21 14 22 23 24 17 27 18 28 1.4766 1.4903 1.4649 0.9928 1.4742 0.9892 1.4673 0.9906 1.2542 1.4212 1.0699 1.4788 1.451 1.3948 1.3921 1.4215 1.3248 1.0266 1.5657 1.5519 1.1009 1.5492 1.1054 1.1014 1.538 1.1094 1.1078 1.1025 1.3759 1.0958 1.4467 1.0907 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 12 10 11 14 8 12 12 15 6 6 15 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 7 7 10 1 1 1 11 11 14 4 4 4 13 13 23 5 5 7 7 7 17 16 16 18 8 8 9 1 2 3 4 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 30 15 16 16 15 18 18 31 11 12 19 12 19 19 10 13 20 13 20 20 7 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 7 8 8 17 27 27 18 28 28 9 17 17 109.0881 109.3223 109.73 109.5162 95.8388 114.9942 122.4187 122.4351 118.3783 112.8225 128.7993 117.7957 110.9462 110.2648 104.6862 105.2659 112.5622 113.2346 113.1063 107.0383 110.225 104.9896 109.348 112.0537 112.8559 103.9153 106.1863 116.2359 105.2269 112.1462 106.7535 107.0244 109.6199 114.502 108.3 110.5056 110.8745 112.0577 105.116 109.8809 110.3731 108.417 122.8272 125.144 112.0268 122.3694 116.2461 121.378 119.5354 120.5671 119.8975 110.7841 114.8314 134.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 6 6 18 18 6 6 15 15 31 31 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 22 22 22 7 7 27 27 16 16 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 7 10 21 11 14 22 11 12 19 10 13 20 13 23 24 15 18 1 10 21 1 10 21 5 8 5 8 17 27 17 27 5 7 5 7 9 17 9 17 8 17 3 13 20 3 13 20 3 13 20 1 7 21 1 7 21 1 7 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 18 28 18 28 8 9 8 95.0466 -31.7282 -150.1733 21.0564 144.0901 -96.0365 -67.9262 48.2966 170.4032 81.5627 -163.2951 -41.1933 -65.9078 57.2688 174.8206 -179.8123 0.2379 100.5709 -139.5159 -14.786 -75.0473 44.8659 169.5958 4.7896 -175.702 -179.5931 -0.0846 175.5226 -5.3924 0.2289 179.3139 -0.1994 -179.6942 179.7413 0.2464 -0.212 179.4457 179.8446 -0.4977 179.9676 0.4023 -141.5531 102.0856 -18.3113 99.1781 -17.1832 -137.5801 -24.6164 -140.9777 98.6254 -90.0667 145.307 24.1948 29.655 -94.9713 143.9165 153.0217 28.3954 -92.7167 -121.9519 119.8047 -3.989 -1.4898 -119.7332 116.4731 117.0991 -1.1443 -124.9379 -175.5063 60.0709 -59.4448 -57.4165 178.1607 58.645 65.19 -59.2329 -178.7485 -0.49 179.4521 -179.5288 0.4133 0.5834 -179.8644 -179.3591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.11279999999988 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.270489 0.000000 3.305942 3.558742 0.000000 3.608368 4.344661 3.647289 0.000000 3.676245 4.449793 5.788816 7.135422 0.000000 5.606686 6.660391 7.089435 9.144679 2.642415 0.000000 2.366924 3.632161 3.639350 5.638537 2.307592 3.604184 0.000000 4.436318 5.846562 5.830709 7.921208 2.338310 1.406605 2.426953 0.000000 6.199135 7.614766 6.727245 9.374460 4.641499 2.691443 4.164018 2.336132 0.000000 2.408120 1.413801 2.433287 4.077771 3.992796 5.907219 2.529891 4.897270 6.486079 0.000000 2.418405 2.455471 1.432660 2.812366 5.193029 6.969062 3.376312 5.779832 7.133720 1.552700 0.000000 1.436030 2.448206 3.287125 4.500555 2.756805 4.806930 1.485467 3.766949 5.645163 1.555874 2.465723 0.000000 1.454475 3.386494 2.363926 2.432773 4.996195 6.774447 3.281865 5.511146 6.959373 2.470741 1.543775 2.393176 0.000000 2.368613 3.973867 3.586760 1.428554 5.954892 7.973525 4.615212 6.773375 8.360412 3.540355 2.574016 3.490362 1.539559 0.000000 3.373912 4.521782 5.080390 6.876038 1.208091 2.308459 1.447424 1.431625 3.659445 3.709459 4.748965 2.501596 4.553198 5.733554 0.000000 3.000828 4.404342 3.136120 5.775684 3.582063 4.112738 1.409809 2.788614 3.701176 3.065976 3.444046 2.524449 3.415818 4.918438 2.489829 0.000000 4.214318 5.664277 4.241988 7.025729 4.069272 3.678125 2.405919 2.441738 2.503730 4.363653 4.751515 3.764716 4.671452 6.155876 2.863640 1.350035 0.000000 4.937826 6.369648 5.571082 8.131914 3.653884 2.418450 2.880135 1.458065 1.291669 5.222439 5.879535 4.361625 5.710542 7.116590 2.546387 2.474420 1.465636 0.000000 3.309996 1.988148 2.517856 4.978060 4.161505 5.713042 2.631496 4.774016 6.108820 1.114405 2.235231 2.246906 3.348036 4.556556 3.743497 2.916379 4.051261 4.917309 0.000000 3.236688 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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|30 H 1S|2S|31 H 1S|2S 1.13234 0.85937 0.94281 0.90510 1.11340 1.14208 1.18198 0.28176 0.30249 0.36769 1.13228 0.85949 0.94365 0.89727 1.22268 1.10688 1.13841 0.40590 0.36715 0.33230 1.13227 0.85953 0.93831 0.91229 1.28843 1.20727 0.97160 0.49552 0.45661 0.20605 1.13229 0.85955 0.94404 0.89068 1.12706 1.13523 1.20048 0.37451 0.35740 0.40734 1.13244 0.85923 0.97353 0.83469 1.28807 1.06345 1.06359 0.41556 0.28594 0.27987 1.13253 0.85918 0.96702 0.94898 0.93334 1.08766 1.35502 0.21163 0.36873 0.49391 1.15921 0.83102 0.82382 0.72016 0.95317 1.08456 1.04283 0.11087 0.28932 0.20026 1.15944 0.83071 0.85039 0.74599 0.86242 1.05341 1.07101 0.08993 0.25804 0.24038 1.15961 0.83060 0.87060 0.74686 1.04827 0.92911 0.99586 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-107.7783 -99.5143 -2.6349 0.8095 -0.1521 -2.0021 -3.1310 5.1331 -2.6349 0.8095 -0.1521 9.3556 -44.1854 54.8124 -8.5749 -57.6568 20.6015 -4.1982 -8.5443 11.9392 3.5575 -5084.7836 -874.1349 -718.1183 168.5393 -258.6412 134.0829 81.3872 -68.3123 115.3983 -845.8978 -807.7121 -246.9916 8.2872 72.4642 -53.0012 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 0 246.11279999999988 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126715 0.000000 3.458798 3.705841 0.000000 3.747166 4.767881 3.604585 0.000000 3.595064 4.637302 5.899807 7.327042 0.000000 5.640993 7.003470 7.175563 9.165077 2.798642 0.000000 2.462373 3.742401 3.660025 5.724009 2.377290 3.682170 0.000000 4.493773 5.894635 5.760304 7.885789 2.349715 1.421232 2.357675 0.000000 6.287018 7.766500 6.748653 9.214831 4.599810 2.443923 4.137756 2.261023 0.000000 2.385536 1.464878 2.536939 4.387924 4.113736 6.118242 2.573737 4.863386 6.552959 0.000000 2.439646 2.497411 1.474162 3.015447 5.238551 7.033458 3.352791 5.684041 7.111399 1.565682 0.000000 1.476579 2.475681 3.353248 4.783231 2.772353 4.883358 1.478774 3.696039 5.608005 1.551887 2.477745 0.000000 1.490292 3.341944 2.431330 2.475191 4.937140 6.719778 3.258986 5.436450 6.912073 2.471022 1.549164 2.416713 0.000000 2.434827 3.999995 3.572774 1.467327 6.017548 7.993095 4.679698 6.790715 8.323900 3.614346 2.596424 3.647846 1.537956 0.000000 3.367747 4.652255 5.110524 6.951852 1.254190 2.416345 1.451006 1.392138 3.610812 3.764139 4.727243 2.470917 4.482445 5.766488 0.000000 3.201733 4.482140 3.110792 5.730194 3.642285 4.142534 1.394762 2.723547 3.729414 3.079555 3.395381 2.518650 3.439089 4.961396 2.494333 0.000000 4.426682 5.801146 4.208092 6.898983 4.164391 3.679330 2.427641 2.416785 2.555182 4.421858 4.718596 3.788432 4.690236 6.178743 2.910319 1.375935 0.000000 5.024855 6.478653 5.513654 7.973252 3.685148 2.368097 2.836981 1.421521 1.324771 5.241189 5.800312 4.312935 5.634076 7.071927 2.537473 2.438976 1.446682 0.000000 3.338199 2.043439 2.636879 5.229838 4.352427 6.037277 2.718667 4.782098 6.281308 1.100929 2.232964 2.228992 3.367961 4.609986 3.864872 2.972619 4.171656 5.019997 0.000000 3.185631 2.506009 2.126426 2.707565 6.092500 8.058414 4.382424 6.732877 8.203704 2.195447 1.105381 3.333541 2.215337 2.629022 5.707706 4.486429 5.803933 6.891087 2.825277 0.000000 2.073673 2.548454 4.394721 5.522243 2.189971 4.743824 2.062873 3.792259 5.927825 2.215890 3.387319 1.101416 3.293072 4.272093 2.413729 3.362481 4.488379 4.713759 2.815796 4.067792 0.000000 2.135878 4.289061 2.358045 2.786294 5.243389 6.593216 3.338011 5.280344 6.446956 3.180923 2.170228 2.974548 1.109378 2.188919 4.574114 3.131008 4.192755 5.234864 3.866191 2.956822 3.957760 0.000000 2.676145 4.846342 4.413705 2.145018 6.104746 7.977522 4.994457 6.871270 8.374695 4.420584 3.542171 4.099107 2.179737 1.107785 5.907951 5.322618 6.425491 7.191732 5.435790 3.716785 4.629557 2.522423 0.000000 2.676168 3.529369 4.100371 2.052348 6.047050 8.305024 4.992722 7.158484 8.884231 3.565032 2.848575 3.726138 2.182025 1.102451 5.992731 5.496113 6.791767 7.604211 4.617562 2.608105 4.122559 3.103682 1.792838 0.000000 2.815153 0.992770 4.142169 4.433972 4.652970 7.199886 4.009419 6.145924 8.125409 2.023327 2.742840 2.572040 3.164749 3.515914 4.823323 4.880252 6.222112 6.834615 2.876542 2.669003 2.489897 4.222275 4.264464 2.866206 0.000000 4.292320 3.863292 0.989225 4.115551 6.543936 7.813413 4.345818 6.407528 7.324910 2.901051 2.033793 4.015425 3.289328 4.279745 5.774734 3.780305 4.799806 6.121344 2.736913 2.299248 4.980855 3.323901 5.213352 4.672005 4.442753 0.000000 3.172846 4.214009 2.067989 4.983582 4.495819 5.237483 2.120837 3.817583 4.684526 2.749757 2.651074 2.687310 2.929194 4.441679 3.454798 1.095808 2.159657 3.447953 2.651972 3.706919 3.711214 2.563956 4.951555 5.034655 4.658032 2.750194 0.000000 5.196803 6.511740 4.339073 7.182293 5.254924 4.564897 3.413224 3.419332 2.916939 5.083638 5.148025 4.664084 5.197160 6.656475 4.000918 2.146871 1.090656 2.203487 4.753285 6.192148 5.461276 4.543220 6.927367 7.363867 6.982821 4.839786 2.501165 0.000000 4.062979 5.443531 3.595129 0.990576 7.595828 9.175356 5.843736 7.880516 9.000631 4.832900 3.369822 5.121619 2.710404 2.026188 7.089669 5.649181 6.690338 7.816073 5.591208 3.279917 5.964911 2.608094 2.406702 2.886883 5.192066 4.168073 4.869788 6.853886 0.000000 6.284158 7.717130 7.444725 9.626496 3.782345 1.069942 4.211446 1.863885 1.613654 6.705290 7.503163 5.556245 7.214685 8.545146 3.169280 4.336507 3.539678 2.095926 6.534496 8.566885 5.574568 6.942074 8.528046 8.959220 7.977250 8.062138 5.413680 4.229564 9.540011 0.000000 6.924752 8.404546 6.978663 9.568074 5.563911 3.462180 4.823444 3.214207 1.026560 7.116155 7.531445 6.296912 7.377054 8.799383 4.506255 4.151556 2.818184 2.019206 6.783365 8.619952 6.732562 6.796800 8.866057 9.438676 8.809613 7.507739 4.965134 2.780675 9.266289 2.564385 0.000000 0.8197263 0.2307818 0.2127169 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8067 LenP2D= 26655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.86D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -964.669404792572 -964.339350353242 0.330054439330 -964.975509078514 -0.636158725272 -965.056267227653 -0.080758149139 -965.076656990494 -0.020389762842 -965.080114976665 -0.003457986170 -965.080472962784 -0.000357986120 -965.080500521993 -0.000027559208 -965.080506722487 -0.000006200495 -965.080285180481 0.000221542006 -965.080285165477 0.000000015004 -965.080285613294 -0.000000447817 -965.080285894808 -0.000000281513 -965.080285956864 -0.000000062056 -965.080285961183 -0.000000004319 -965.080285961298 -0.000000000116 -965.080285961358 -0.000000000060 -965.080285961354 0.000000000005 -965.080285961 18 9.616039975470e+02 -5.124295712520e+03 1.766664490796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04117796e+00 -1.59849480e+00 1.45981309e+00 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001244715 -0.005271125 -0.017220160 -0.012797728 0.031475944 -0.006850013 0.000061389 -0.018272458 0.024430744 -0.026788113 0.002042374 0.010540860 0.003455333 0.047518088 -0.047374171 0.038763368 -0.010643667 -0.018579904 0.014577315 -0.002907957 0.002919751 -0.026338243 0.006626345 0.026160732 0.021690060 0.005672430 -0.015533419 0.005583579 -0.003375534 -0.000240576 0.002270220 -0.001315824 -0.003706799 0.017759557 0.002306515 0.000892317 -0.005073327 -0.001370975 -0.010745406 0.002679352 0.000680424 -0.005400289 -0.012407426 -0.048227440 0.037933125 -0.020325154 0.013279016 -0.011225196 0.019709527 -0.010083034 0.006743744 -0.019003497 -0.002084144 -0.007815327 -0.002336239 -0.008262110 -0.006740463 0.005458023 0.000347178 -0.005234081 0.005834421 -0.003427928 0.017487233 -0.007797251 0.003355345 0.004363083 0.004269521 -0.000837157 -0.003399081 0.007024339 -0.003342042 0.001442440 -0.002199961 -0.000219622 -0.003461749 0.000434253 0.002154782 0.005363585 0.005983074 0.002514406 -0.001667855 -0.001989098 -0.001589820 0.002115555 -0.002781955 -0.005512154 0.003623686 -0.012602776 0.014799789 0.008328312 -0.004357278 -0.006029644 0.012849322 0.048227440 0.014613355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.118518605078 -965.118585753414 -0.000067148337 -965.118579255201 0.000006498213 -965.118587749916 -0.000008494715 -965.118426449420 0.000161300497 -965.118426616259 -0.000000166839 -965.118426719028 -0.000000102769 -965.118427255191 -0.000000536163 -965.118427285140 -0.000000029950 -965.118427285368 -0.000000000228 -965.118427285706 -0.000000000337 -965.118427285692 0.000000000014 -965.118427285699 -0.000000000006 -965.118427286 13 9.609968618410e+02 -5.102896678039e+03 1.755929096843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805353 -18.798389 -18.794320 -18.791472 -18.784693 -18.752880 -14.104571 -14.079152 -13.998845 -10.049781 -10.011885 -10.008426 -9.990008 -9.987997 -9.979663 -9.974842 -9.969265 -9.935738 -1.027283 -0.992741 -0.970701 -0.963967 -0.956052 -0.949890 -0.903722 -0.851332 -0.801644 -0.740728 -0.731125 -0.709008 -0.647444 -0.622764 -0.619202 -0.589038 -0.564989 -0.524880 -0.517093 -0.508050 -0.494499 -0.475427 -0.470678 -0.468074 -0.455539 -0.438186 -0.432528 -0.420344 -0.414797 -0.410876 -0.387857 -0.382953 -0.371590 -0.365602 -0.354878 -0.345879 -0.336161 -0.331484 -0.315564 -0.302822 -0.298668 -0.281731 -0.276294 -0.262439 -0.251737 -0.243342 -0.241888 -0.232712 -0.216963 -0.198508 -0.082926 -0.041261 -0.015189 0.000813 0.015175 0.021376 0.037845 0.051040 0.058416 0.067325 0.078468 0.090888 0.096480 0.103729 0.106864 0.115809 0.123979 0.125496 0.127900 0.146739 0.152298 0.159869 0.163405 0.174970 0.186416 0.194710 0.199324 0.207939 0.217466 0.225472 0.233059 0.236126 0.248567 0.264245 0.272757 0.295004 0.297486 0.300822 0.314507 0.324544 0.326020 0.329868 0.338537 0.344820 0.351576 0.354834 0.373198 0.376144 0.379517 0.394162 0.399092 0.409389 0.420899 0.433142 0.435784 0.453792 0.472406 0.494429 0.504378 0.526283 0.540565 0.549071 0.555993 0.572169 0.581754 0.592102 0.606387 0.626413 0.633726 0.644118 0.651597 0.690444 0.711346 0.722994 0.749623 0.757208 0.760245 0.792990 0.803112 0.808873 0.817157 0.832011 0.848231 0.850982 0.866321 0.875617 0.881161 0.898258 0.919621 0.932656 0.943095 0.954009 0.974364 0.984233 1.002075 1.004123 1.034567 1.050895 1.057413 1.068933 1.082886 1.111124 1.127020 1.141378 1.145157 1.176364 1.232151 1.276661 1.303908 1.328311 1.338952 1.454056 1.489982 1.553035 1.607040 1.668379 1.684714 1.718168 1.743929 1.796915 22.304396 22.396282 22.407218 22.493326 22.516435 22.538795 22.596663 22.624714 22.686187 31.431450 31.469884 31.528718 41.444042 41.478526 41.492641 41.510319 41.527516 41.541704 29.118243 29.117129 29.117610 29.117853 29.119119 29.117285 22.044484 22.044914 22.047460 15.958217 15.958574 15.956686 15.958406 15.958573 15.957502 15.955081 15.958693 15.954130 2.213959 2.229040 2.501274 2.588137 2.579004 2.583278 2.172455 2.185051 2.130419 1.794200 1.900316 1.794605 1.765038 1.704883 1.784157 1.700906 1.560144 1.519793 1.587627 1.608219 1.472971 1.598432 1.852648 1.675679 1.448982 1.482431 1.466300 1.488320 1.536972 1.510859 1.850468 1.538922 1.948877 1.745410 1.619011 2.149373 1.460830 2.160699 2.166338 2.131362 2.160543 2.225106 2.088156 2.184756 2.066364 2.234946 2.338392 2.436082 1.810697 2.286041 1.795242 2.152005 1.872643 1.989110 2.783815 1.589682 1.970990 1.857993 1.602342 1.588372 1.938025 1.809812 1.857458 1.743869 2.050584 2.038679 1.707192 1.913249 1.916996 2.100801 1.821575 1.816468 1.959039 1.828634 2.024214 1.753078 1.932036 1.615635 1.686286 1.532400 2.129573 1.543147 1.356347 1.713383 1.681232 1.997507 1.902872 1.813846 1.758171 1.765638 1.942903 1.965054 1.892444 2.223457 1.926040 2.204319 1.812040 1.961541 2.103223 2.086334 2.138732 1.959513 2.113736 1.622079 1.781070 2.539138 2.330120 2.981800 2.081339 2.164196 2.222861 2.571452 2.454524 2.326679 2.180781 2.108246 2.498208 2.490868 2.482528 2.339843 2.400640 2.553308 2.497972 2.594355 2.587927 2.856751 2.626835 2.728805 2.726559 2.788611 2.713145 2.829936 3.125121 2.950299 2.839921 2.946416 2.832335 2.836877 2.872700 2.832456 2.910804 2.731488 2.894901 3.029793 2.790710 2.832871 2.850413 2.745476 2.763951 2.836508 2.771572 2.951996 2.807519 2.741117 2.746771 3.162454 3.142613 3.046009 2.979329 3.524801 3.602973 3.349142 3.607818 3.901516 4.691834 5.101949 4.842726 5.006588 5.047381 5.115135 57.404635 57.397947 57.414827 57.409780 57.398177 57.399514 57.387967 57.375421 57.395918 80.070489 80.073215 80.069219 105.853401 105.847774 105.848482 105.846413 105.843003 105.844219 9.609968618410D+02 PT4653.100S 2018-03-21T16:41:56.000+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 31 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.229013 -0.406000 -0.467875 -0.428574 -0.196361 -0.358008 -0.215227 -0.161712 -0.380480 -0.157257 -0.203913 -0.163305 -0.072220 -0.403942 0.251889 -0.053830 -0.362573 0.172729 0.286230 0.303873 0.301653 0.258789 0.225120 0.224204 0.345377 0.361001 0.313999 0.231102 0.349404 0.386579 0.248341 0.00000 -18.75288 -14.10457 -14.07915 -13.99884 -10.04978 -10.01189 -10.00843 -9.99001 -9.98800 -9.97966 -9.97484 -9.96926 -9.93574 -1.02728 -0.99274 -0.97070 -0.96397 -0.95605 -0.94989 -0.90372 -0.85133 -0.80164 -0.74073 -0.73112 -0.70901 -0.64744 -0.62276 -0.61920 -0.58904 -0.56499 -0.52488 -0.51709 -0.50805 -0.49450 -0.47543 -0.47068 -0.46807 -0.45554 -0.43819 -0.43253 -0.42034 -0.41480 -0.41088 -0.38786 -0.38295 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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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|30 H 1S|2S|31 H 1S|2S 1.13245 0.85926 0.95008 0.92504 1.09791 1.16362 1.13124 0.29033 0.33297 0.35387 1.13237 0.85942 0.94833 0.91391 1.24610 1.10279 1.08523 0.44307 0.38859 0.29780 1.13234 0.85948 0.94207 0.92061 1.29947 1.17659 0.96501 0.51115 0.45045 0.22058 1.13237 0.85949 0.94857 0.90476 1.14173 1.08054 1.21087 0.42853 0.29104 0.42872 1.13254 0.85915 0.97701 0.85793 1.28537 1.04907 1.04225 0.43165 0.32036 0.28203 1.13260 0.85906 0.96992 0.95924 0.87223 1.28355 1.19461 0.18953 0.46556 0.42492 1.15921 0.83101 0.82459 0.72261 0.96366 1.08525 1.03431 0.12143 0.29184 0.17554 1.15926 0.83093 0.83834 0.70695 0.90813 1.09943 1.03168 0.12723 0.27618 0.20470 1.15957 0.83070 0.85196 0.81522 0.98882 0.97452 1.01901 0.24451 0.33235 0.36568 1.17446 0.81402 0.74470 0.55201 0.85353 0.78671 0.90755 0.05736 0.07690 0.18716 1.17447 0.81402 0.74494 0.57876 0.93632 0.84865 0.75883 0.19122 0.08358 0.03569 1.17448 0.81395 0.75023 0.58353 0.78833 0.84583 0.89567 -0.00027 0.14281 0.15738 1.17447 0.81394 0.74976 0.54779 0.81564 0.90604 0.82446 0.03198 0.12434 0.07438 1.17441 0.81416 0.74398 0.63348 0.78601 0.94304 0.85713 0.08594 0.24551 0.10787 1.17437 0.81443 0.78827 0.10955 0.83498 0.83991 0.84884 0.12967 0.10316 0.07700 1.17439 0.81414 0.77068 0.45655 0.99580 0.78686 0.80942 0.08263 0.11465 0.10367 1.17423 0.81424 0.73983 0.53154 0.87909 0.88466 0.90227 -0.02156 0.22425 0.18498 1.17443 0.81417 0.78171 0.22340 0.92416 0.80391 0.81606 -0.00342 0.09876 0.05124 0.51410 0.20957 0.51041 0.20223 0.50358 0.18734 0.51310 0.24299 0.51305 0.25634 0.51487 0.26843 0.48493 0.16176 0.48388 0.15442 0.50224 0.16724 0.50955 0.25274 0.48768 0.16600 0.43082 0.16184 0.49601 0.22884 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 31 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.236777 -0.417610 -0.477750 -0.426634 -0.237351 -0.351217 -0.209467 -0.182820 -0.582337 -0.154384 -0.166470 -0.151939 -0.062807 -0.391537 0.279828 -0.108796 -0.313542 0.315579 0.276327 0.287360 0.309084 0.243910 0.230609 0.216702 0.353314 0.361691 0.330519 0.237707 0.346321 0.407333 0.275152 0.00000 -1.61049564e+00 -1.43049647e+00 2.20061067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0935 -3.6360 5.5934 7.8271 -117.6987 -105.2482 -103.7091 -5.8685 11.5676 0.0716 -8.8134 3.6371 5.1763 -5.8685 11.5676 0.0716 59.2335 -51.0570 74.5151 2.3370 -33.7830 52.9202 -20.8572 -9.0453 14.1308 1.2636 -5421.3385 -920.2567 -761.7379 -22.4830 61.7838 186.9689 73.7488 -14.9010 122.3150 -853.4357 -880.0585 -257.6489 -12.8557 77.1394 -46.8056 0 -965.1184273 3.102E-9 5.671E-5 -6.5525119,2.7040858,3.8484261,-4.3630957,8.6002642,0.0532648 C01 [X(C9H13N3O6)] -1.6104956 -1.4304965 2.2006107 @ -0.000085229 -0.000095396 -0.000075509 -0.000046654 0.000119801 -0.000031674 -0.000013806 0.000010453 0.000008655 0.000010480 -0.000017382 -0.000010543 -0.000056194 0.000000648 0.000008635 -0.000097753 0.000147786 -0.000162260 -0.000155080 0.000048418 -0.000087728 -0.000000925 -0.000003679 -0.000016112 0.000001098 -0.000027888 -0.000011665 0.000044421 -0.000185079 0.000031165 0.000008963 0.000035749 -0.000004284 0.000163217 0.000042196 0.000162716 0.000009796 0.000047823 -0.000016172 0.000006217 -0.000012581 -0.000001913 0.000122010 0.000035361 -0.000002810 0.000005263 0.000010946 -0.000024696 0.000018732 -0.000005239 -0.000002350 -0.000019392 -0.000030948 0.000035340 -0.000002355 0.000019581 0.000007928 0.000002198 -0.000001819 0.000018251 -0.000004717 0.000003511 0.000003692 0.000011934 -0.000007392 -0.000003029 -0.000009616 0.000001881 0.000006078 0.000012120 0.000014734 0.000008785 -0.000024015 -0.000018763 -0.000007399 0.000002893 -0.000017006 0.000005019 0.000005276 -0.000018062 0.000028642 -0.000011382 0.000004240 -0.000000033 -0.000009434 0.000003935 0.000003810 0.000101514 -0.000114524 0.000134909 0.000010422 0.000008694 -0.000005449 246.11279999999988 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278803 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H13N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.11279999999988 0 1 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32486.inp" -scrdir="/scratch/" chk=000278803-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278803 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 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| 0.000459 0.000114 0.102702 0.031008 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.223250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.8523212618 206 484 206 68 68 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 31 31 31 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 0 246.11279999999988 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126715 0.000000 3.458798 3.705841 0.000000 3.747166 4.767880 3.604585 0.000000 3.595064 4.637302 5.899807 7.327042 0.000000 5.640993 7.003470 7.175563 9.165078 2.798642 0.000000 2.462373 3.742401 3.660025 5.724009 2.377290 3.682170 0.000000 4.493773 5.894635 5.760304 7.885789 2.349715 1.421233 2.357675 0.000000 6.287018 7.766500 6.748653 9.214831 4.599809 2.443923 4.137756 2.261023 0.000000 2.385537 1.464877 2.536939 4.387924 4.113736 6.118242 2.573737 4.863387 6.552959 0.000000 2.439646 2.497411 1.474162 3.015447 5.238551 7.033458 3.352790 5.684041 7.111399 1.565683 0.000000 1.476579 2.475681 3.353248 4.783231 2.772353 4.883358 1.478773 3.696039 5.608004 1.551887 2.477746 0.000000 1.490292 3.341943 2.431331 2.475191 4.937140 6.719778 3.258986 5.436450 6.912073 2.471022 1.549163 2.416713 0.000000 2.434826 3.999994 3.572775 1.467327 6.017547 7.993095 4.679697 6.790715 8.323900 3.614346 2.596424 3.647846 1.537955 0.000000 3.367747 4.652254 5.110524 6.951852 1.254190 2.416345 1.451006 1.392139 3.610812 3.764139 4.727242 2.470916 4.482445 5.766487 0.000000 3.201733 4.482140 3.110792 5.730194 3.642284 4.142534 1.394762 2.723547 3.729414 3.079556 3.395381 2.518650 3.439090 4.961396 2.494333 0.000000 4.426682 5.801145 4.208091 6.898983 4.164390 3.679330 2.427641 2.416784 2.555182 4.421858 4.718595 3.788431 4.690236 6.178743 2.910319 1.375935 0.000000 5.024854 6.478652 5.513653 7.973252 3.685148 2.368098 2.836981 1.421520 1.324771 5.241189 5.800312 4.312934 5.634076 7.071926 2.537473 2.438976 1.446682 0.000000 3.338199 2.043439 2.636879 5.229837 4.352427 6.037277 2.718667 4.782098 6.281308 1.100928 2.232964 2.228991 3.367961 4.609985 3.864872 2.972619 4.171655 5.019996 0.000000 3.185631 2.506008 2.126426 2.707565 6.092499 8.058413 4.382423 6.732876 8.203703 2.195447 1.105381 3.333541 2.215336 2.629022 5.707705 4.486429 5.803932 6.891086 2.825276 0.000000 2.073674 2.548454 4.394722 5.522244 2.189971 4.743824 2.062873 3.792259 5.927825 2.215890 3.387319 1.101417 3.293072 4.272093 2.413728 3.362481 4.488378 4.713759 2.815796 4.067792 0.000000 2.135878 4.289060 2.358046 2.786294 5.243389 6.593216 3.338010 5.280344 6.446955 3.180924 2.170227 2.974547 1.109378 2.188919 4.574114 3.131007 4.192755 5.234864 3.866190 2.956822 3.957761 0.000000 2.676145 4.846342 4.413705 2.145018 6.104746 7.977522 4.994457 6.871270 8.374694 4.420584 3.542170 4.099108 2.179736 1.107785 5.907951 5.322617 6.425491 7.191731 5.435789 3.716785 4.629557 2.522423 0.000000 2.676168 3.529369 4.100371 2.052348 6.047050 8.305025 4.992722 7.158485 8.884231 3.565032 2.848576 3.726138 2.182025 1.102452 5.992730 5.496114 6.791767 7.604212 4.617561 2.608105 4.122560 3.103683 1.792838 0.000000 2.815153 0.992770 4.142169 4.433971 4.652970 7.199887 4.009419 6.145924 8.125409 2.023327 2.742840 2.572041 3.164748 3.515913 4.823323 4.880252 6.222111 6.834615 2.876541 2.669002 2.489898 4.222275 4.264464 2.866205 0.000000 4.292320 3.863292 0.989225 4.115551 6.543936 7.813413 4.345818 6.407528 7.324909 2.901051 2.033793 4.015425 3.289328 4.279745 5.774733 3.780305 4.799805 6.121343 2.736912 2.299248 4.980855 3.323901 5.213352 4.672006 4.442753 0.000000 3.172846 4.214009 2.067989 4.983582 4.495819 5.237483 2.120837 3.817583 4.684525 2.749758 2.651073 2.687310 2.929195 4.441679 3.454798 1.095808 2.159657 3.447953 2.651971 3.706919 3.711215 2.563956 4.951555 5.034656 4.658032 2.750194 0.000000 5.196802 6.511739 4.339072 7.182293 5.254923 4.564897 3.413224 3.419331 2.916939 5.083638 5.148024 4.664084 5.197160 6.656474 4.000919 2.146870 1.090656 2.203487 4.753285 6.192148 5.461276 4.543219 6.927367 7.363867 6.982821 4.839786 2.501164 0.000000 4.062979 5.443531 3.595129 0.990577 7.595828 9.175357 5.843736 7.880517 9.000631 4.832901 3.369822 5.121620 2.710404 2.026189 7.089669 5.649182 6.690338 7.816073 5.591207 3.279917 5.964911 2.608095 2.406702 2.886884 5.192066 4.168073 4.869789 6.853886 0.000000 6.284157 7.717130 7.444725 9.626496 3.782345 1.069942 4.211446 1.863884 1.613654 6.705290 7.503162 5.556244 7.214685 8.545145 3.169280 4.336507 3.539678 2.095927 6.534496 8.566885 5.574568 6.942074 8.528045 8.959220 7.977250 8.062137 5.413680 4.229564 9.540011 0.000000 6.924751 8.404546 6.978663 9.568074 5.563911 3.462179 4.823444 3.214206 1.026559 7.116154 7.531444 6.296911 7.377053 8.799383 4.506254 4.151555 2.818184 2.019206 6.783364 8.619952 6.732562 6.796800 8.866056 9.438676 8.809612 7.507738 4.965134 2.780675 9.266289 2.564385 0.000000 C9H13N3O6 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 0 246.11279999999988 AuxInfo=1/0/N:17,16,14,13,18,11,10,12,15,9,7,8,4,3,2,5,6,1/CRV:1.3,2.3,5.3,9.3,10.2,16.1/rA:31OOOOO1ONNN2CCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;;s2;s3s10;s1s7s10;s1s11;s4s13;s5s7s8;s7;s16;s8s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s17;s4;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8197263 0.2307818 0.2127169 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= 9045 NPrTT= 46777 LenC2= 8067 LenP2D= 26655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.86D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -964.716426182968 -964.787840442919 -0.071414259951 -964.956212560481 -0.168372117561 -963.670479942526 1.285732617954 -965.000231596792 -1.329751654266 -965.109745321664 -0.109513724872 -965.117014896356 -0.007269574692 -965.118185010093 -0.001170113737 -965.118389629079 -0.000204618987 -965.118401363056 -0.000011733976 -965.118454124915 -0.000052761859 -965.118453855904 0.000000269010 -965.118454581882 -0.000000725978 -965.118454628796 -0.000000046914 -965.118454688224 -0.000000059428 -965.118454689944 -0.000000001720 -965.118454690062 -0.000000000119 -965.118454690103 -0.000000000040 -965.118454690121 -0.000000000019 -965.118454690 19 9.609967441279e+02 -5.102896338032e+03 1.755928817952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 3.73D+02 1.35D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 1.52D+02 1.82D+00. 93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 1.05D+00 1.34D-01. 93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 8.57D-04 2.94D-03. 78 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 1.65D-07 3.23D-05. 11 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 1.13D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 1.79D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.115 -15.885 145.780 -6.867 -7.864 92.013 340.138 -49.480 310.642 -23.092 -24.163 148.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1965.600S 2018-03-21T16:50:16.000+01:00 -18.80537 -18.79840 -18.79432 -18.79148 -18.78470 -18.75289 -14.10458 -14.07914 -13.99885 -10.04978 -10.01188 -10.00843 -9.99001 -9.98799 -9.97967 -9.97484 -9.96927 -9.93573 -1.02728 -0.99275 -0.97071 -0.96397 -0.95605 -0.94989 -0.90372 -0.85133 -0.80165 -0.74073 -0.73112 -0.70901 -0.64744 -0.62276 -0.61920 -0.58904 -0.56499 -0.52488 -0.51710 -0.50805 -0.49450 -0.47543 -0.47068 -0.46808 -0.45554 -0.43819 -0.43253 -0.42035 -0.41480 -0.41088 -0.38786 -0.38295 -0.37159 -0.36560 -0.35488 -0.34589 -0.33616 -0.33148 -0.31557 -0.30282 -0.29867 -0.28174 -0.27630 -0.26244 -0.25174 -0.24335 -0.24189 -0.23272 -0.21696 -0.19851 -0.08292 -0.04126 -0.01520 0.00081 0.01517 0.02137 0.03785 0.05105 0.05842 0.06733 0.07847 0.09089 0.09648 0.10373 0.10687 0.11581 0.12397 0.12550 0.12789 0.14673 0.15229 0.15987 0.16340 0.17498 0.18641 0.19471 0.19934 0.20791 0.21744 0.22546 0.23306 0.23614 0.24861 0.26426 0.27275 0.29504 0.29746 0.30082 0.31450 0.32457 0.32601 0.32984 0.33856 0.34479 0.35160 0.35484 0.37310 0.37613 0.37947 0.39414 0.39910 0.40939 0.42088 0.43312 0.43579 0.45379 0.47238 0.49443 0.50435 0.52630 0.54057 0.54905 0.55600 0.57214 0.58174 0.59210 0.60639 0.62640 0.63373 0.64411 0.65161 0.69046 0.71133 0.72303 0.74964 0.75722 0.76023 0.79302 0.80311 0.80890 0.81716 0.83203 0.84824 0.85097 0.86634 0.87563 0.88118 0.89826 0.91962 0.93265 0.94309 0.95401 0.97440 0.98425 1.00207 1.00410 1.03455 1.05091 1.05737 1.06896 1.08288 1.11110 1.12700 1.14139 1.14515 1.17638 1.23214 1.27667 1.30395 1.32830 1.33895 1.45404 1.48997 1.55303 1.60704 1.66840 1.68472 1.71816 1.74390 1.79690 22.30440 22.39629 22.40722 22.49332 22.51643 22.53879 22.59666 22.62471 22.68619 31.43144 31.46989 31.52871 41.44404 41.47852 41.49263 41.51032 41.52751 41.54170 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 31 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.236843 -0.417540 -0.477692 -0.426588 -0.237419 -0.351219 -0.209754 -0.182808 -0.582310 -0.154799 -0.166513 -0.151420 -0.062890 -0.391482 0.280065 -0.108607 -0.313493 0.315477 0.276384 0.287412 0.308953 0.243880 0.230630 0.216700 0.353338 0.361705 0.330346 0.237669 0.346323 0.407341 0.275155 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 O O O O N N N C C C C C C C C C -0.236843 -0.064202 -0.115987 -0.080265 -0.237419 0.056122 -0.209754 -0.182808 -0.307155 0.121585 0.120899 0.157532 0.180990 0.055848 0.280065 0.221738 -0.075824 0.315477 0.00000 -1.55982539e+00 -2.56688916e+00 6.78738773e-01 1.94114945e+02 -1.58849356e+01 1.45779847e+02 -6.86739788e+00 -7.86442004e+00 9.20131431e+01 -6.5635 -0.0011 -0.0011 -0.0010 6.4331 7.5565 26.3552 45.1507 62.8744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1750 45.1408 62.8543 93.1188 95.9350 123.2830 142.5811 155.9372 200.1057 210.0195 241.6176 255.4725 276.0535 298.2530 304.8112 337.0264 357.3044 362.6140 367.3578 386.3583 420.9441 444.7543 491.2260 505.3400 528.6171 550.3999 626.9842 644.3048 649.2665 680.2636 695.2398 705.5567 757.2576 773.3449 795.6312 848.8872 855.6254 880.0361 907.7550 944.7340 959.7372 968.6951 983.9146 992.4384 998.7861 1008.2474 1035.4387 1044.2292 1077.0574 1102.6539 1115.2548 1136.7637 1168.2854 1197.1333 1209.8563 1220.0123 1254.4935 1258.8808 1273.8461 1289.9355 1305.4674 1320.4488 1341.4742 1355.4452 1368.1071 1370.0861 1392.2952 1409.4516 1431.5823 1467.4814 1476.0349 1567.7059 1656.9474 1667.0926 2480.1442 2985.1882 2997.8895 3037.2383 3087.6131 3088.0423 3090.0465 3112.4592 3198.9643 3509.2536 3537.6432 3565.2707 3585.7006 6.1796 6.7530 6.5078 3.5184 5.5742 8.5634 5.3758 4.8296 6.1165 6.3791 4.4330 5.9680 3.3680 1.4799 3.6026 1.2978 1.2613 3.2448 3.4425 5.1136 3.8791 4.7950 5.7013 7.5177 5.6865 6.8017 4.9770 5.2018 4.3160 1.5635 3.2097 5.8253 5.9594 1.4388 6.9559 2.3144 1.1264 4.6563 3.7771 4.4826 3.2442 4.5731 1.6540 2.4032 2.3832 3.9908 2.7766 1.9419 2.6788 1.7162 2.6441 1.1885 3.0748 1.8423 1.3371 1.3117 1.3009 1.9165 2.0949 1.7234 1.3468 1.3580 1.2852 1.2149 2.4273 1.2551 1.4889 1.7204 1.7079 1.5144 1.0862 4.2630 5.4237 7.6433 1.0581 1.0850 1.0644 1.0868 1.0868 1.0993 1.0898 1.0975 1.0951 1.0796 1.0662 1.0664 1.0666 0.0025 0.0081 0.0151 0.0180 0.0302 0.0767 0.0644 0.0692 0.1443 0.1658 0.1525 0.2295 0.1512 0.0776 0.1972 0.0869 0.0949 0.2514 0.2737 0.4497 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