Gaussian 09 GINC-KIMIK2073 CBGUSER 000267437 EM64L-G09RevD.01 2-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 220.13999999999993 0 1 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-530.inp" -scrdir="/scratch/" chk=000267437.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 000267437 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 11 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 15 16 12 15 7 12 20 7 9 8 10 13 8 18 10 14 19 12 15 21 22 23 24 25 26 27 28 17 29 30 31 32 33 1.3662 1.4692 1.2144 1.2105 1.4288 1.4015 1.0432 1.3753 1.3615 1.403 1.4018 1.4915 1.4031 1.0931 1.4083 1.4932 1.0846 1.5236 1.4991 1.1169 1.1221 1.1005 1.0994 1.0997 1.1032 1.099 1.099 1.5121 1.1043 1.1059 1.097 1.0982 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 15 7 7 12 7 8 8 10 4 4 5 6 6 7 5 5 10 6 6 9 12 12 12 15 15 21 2 2 4 6 6 6 23 23 24 9 9 9 26 26 27 1 1 3 1 1 1 17 17 29 16 16 16 31 31 32 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 12 20 20 9 10 13 13 5 8 8 7 18 18 10 14 14 9 19 19 15 21 22 21 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 3 11 11 17 29 30 29 30 30 31 32 33 32 33 33 118.0698 125.0169 115.0968 119.7928 117.7735 119.3516 120.4585 120.1894 112.6876 124.0821 123.2286 118.1656 121.0858 120.7484 122.1776 116.613 121.2094 119.303 120.6401 120.0568 116.2053 108.7601 107.6635 109.1954 110.2949 104.014 123.9393 120.4679 115.5458 111.0309 112.7951 111.5369 106.9794 107.1293 107.0625 111.9638 111.2286 111.2245 107.1663 107.1816 107.8486 123.2108 108.7056 128.0562 109.8327 108.3634 100.3341 112.8976 113.49 111.093 111.4687 111.741 111.3834 107.6252 107.2719 107.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 12 12 20 20 7 7 20 20 9 9 7 7 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 5 5 5 5 14 14 5 5 5 10 10 10 15 15 21 21 22 22 12 12 21 21 22 22 1 1 1 29 29 29 30 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 16 16 16 7 7 7 7 12 12 12 12 7 7 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 11 17 29 30 5 8 5 8 2 11 2 11 4 8 10 14 7 18 7 18 9 19 9 19 23 24 25 23 24 25 6 18 6 18 6 19 6 19 26 27 28 26 27 28 2 4 2 4 2 4 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 -1.963 179.8022 -75.7198 48.0276 164.5132 -179.1668 1.2837 -2.7073 177.7433 -0.0051 -177.5116 -176.3104 6.1831 -179.5299 0.024 0.0153 -179.9847 0.0452 -179.8216 179.8037 -0.0631 -0.0091 179.9475 -179.7683 0.1883 -114.1794 5.884 126.4161 65.5771 -174.3595 -53.8274 179.4487 -0.684 -0.0544 179.8129 -0.0225 -179.9793 179.9775 0.0207 0.3177 120.19 -119.5713 -179.6823 -59.8099 60.4287 142.4594 -39.9406 -93.886 83.714 18.2347 -164.1653 -138.5527 43.323 98.0185 -80.1058 -15.6932 166.1824 -170.9398 -50.4682 69.2835 68.0035 -171.525 -51.7733 -59.552 60.9195 -179.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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 33 33 33 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= 46158 LenC2= 7810 LenP2D= 25058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.25D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00384 0.00656 0.00787 0.00857 0.00879 0.01319 0.01503 0.01538 0.01578 0.01803 0.02012 0.02019 0.02040 0.02048 0.02094 0.02132 0.02456 0.03485 0.04311 0.04638 0.05108 0.05543 0.05666 0.05807 0.06280 0.07207 0.07286 0.07323 0.07406 0.10839 0.11674 0.13772 0.14434 0.15071 0.15894 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16031 0.16049 0.16062 0.20572 0.22178 0.23252 0.23512 0.23595 0.23844 0.24862 0.24974 0.25000 0.25030 0.25184 0.28510 0.28977 0.31138 0.31418 0.31918 0.32082 0.33061 0.33131 0.33222 0.33326 0.33418 0.33543 0.33657 0.33713 0.33755 0.33788 0.33792 0.33858 0.34000 0.34174 0.35390 0.35604 0.37185 0.40836 0.41217 0.42663 0.43423 0.44821 0.44999 0.48565 0.49799 0.51799 0.52700 0.55706 0.82573 0.97602 RFO step: Lambda=-1.91899812D-07. 1 2 3 0.00131704 0.00000243 0.00000000 0.00000095 0.00000032 0.00000032 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 R33 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 A55 A56 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 2.61597 2.84102 2.39658 2.38107 2.68000 2.61181 1.95647 2.58408 2.58126 2.67481 2.67921 2.86622 2.67812 2.06230 2.67920 2.86410 2.07109 2.92201 2.87040 2.09656 2.07952 2.09109 2.08371 2.08918 2.08021 2.09001 2.09021 2.89140 2.08603 2.08101 2.08960 2.08514 2.08377 2.03925 2.23641 1.99603 2.05032 2.06208 2.06430 2.10759 2.11127 1.96142 2.16319 2.15857 2.06246 2.13098 2.08975 2.12412 2.03740 2.12167 2.09485 2.10177 2.08657 2.06320 1.86299 1.87668 1.87761 1.91767 1.85471 2.18435 2.07386 2.02405 1.93512 1.94530 1.94107 1.88202 1.86902 1.88838 1.91310 1.94169 1.94093 1.89829 1.89702 1.87153 2.15169 1.93183 2.19931 1.92992 1.89132 1.80103 1.94747 1.95996 1.92779 1.91028 1.93700 1.93720 1.88829 1.88629 1.90342 0.00088 -3.11321 -1.51153 0.62805 2.67235 -3.13342 0.01190 -0.02422 3.12110 0.00017 -3.09454 -3.10816 0.08031 -3.13738 0.00050 -0.00037 3.13915 -0.00134 3.14118 3.13219 -0.00847 0.00148 -3.13938 -3.13204 0.01029 -1.96652 0.13022 2.23910 1.16679 -3.01965 -0.91077 3.13782 -0.00468 0.00037 3.14105 -0.00063 3.14024 -3.14005 0.00082 0.01622 2.11636 -2.08184 -3.12744 -1.02730 1.05768 2.72076 -0.46459 -1.44562 1.65223 0.53859 -2.64675 -2.57861 0.59141 1.59526 -1.51791 -0.41668 2.75334 -3.05273 -0.96981 1.14987 1.12400 -3.07626 -0.95658 -1.05135 1.03158 -3.13192 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-0.00007 -0.00001 0.00085 0.00089 0.00099 0.00079 0.00083 0.00092 0.00189 0.00234 0.00248 0.00293 0.00196 0.00242 -0.00130 -0.00175 -0.00167 -0.00213 -0.00164 -0.00210 0.00090 0.00077 0.00075 0.00114 0.00101 0.00099 0.00091 0.00077 0.00076 2.61572 2.84100 2.39673 2.38086 2.68023 2.61154 1.95651 2.58404 2.58131 2.67475 2.67914 2.86619 2.67808 2.06230 2.67918 2.86407 2.07102 2.92194 2.87027 2.09654 2.07960 2.09106 2.08367 2.08912 2.08020 2.08995 2.09017 2.89135 2.08597 2.08104 2.08958 2.08510 2.08372 2.03975 2.23632 1.99606 2.05040 2.06203 2.06434 2.10754 2.11127 1.96137 2.16315 2.15866 2.06238 2.13121 2.08960 2.12409 2.03742 2.12167 2.09487 2.10179 2.08653 2.06323 1.86299 1.87631 1.87804 1.91783 1.85441 2.18437 2.07346 2.02446 1.93509 1.94537 1.94115 1.88192 1.86902 1.88835 1.91322 1.94172 1.94088 1.89824 1.89688 1.87162 2.15164 1.93194 2.19925 1.92981 1.89123 1.80108 1.94741 1.96000 1.92799 1.91036 1.93704 1.93725 1.88812 1.88635 1.90336 0.00062 -3.11391 -1.51039 0.62898 2.67348 -3.13373 0.01090 -0.02352 3.12111 0.00037 -3.09482 -3.10899 0.07900 -3.13787 0.00070 -0.00033 3.13913 -0.00114 3.14133 3.13217 -0.00855 0.00149 -3.13944 -3.13180 0.01046 -1.96449 0.13216 2.24110 1.16859 -3.01794 -0.90900 3.13828 -0.00417 0.00006 3.14079 -0.00076 3.14017 -3.14012 0.00081 0.01708 2.11726 -2.08086 -3.12664 -1.02647 1.05860 2.72264 -0.46224 -1.44314 1.65516 0.54056 -2.64433 -2.57991 0.58965 1.59359 -1.52004 -0.41832 2.75124 -3.05183 -0.96904 1.15063 1.12514 -3.07526 -0.95558 -1.05044 1.03235 -3.13116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000027 0.005540 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.611976e-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 R33 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 11 11 11 11 13 13 13 14 14 14 16 16 16 17 17 17 15 16 12 15 7 12 20 7 9 8 10 13 8 18 10 14 19 12 15 21 22 23 24 25 26 27 28 17 29 30 31 32 33 1.3843 1.5034 1.2682 1.26 1.4182 1.3821 1.0353 1.3674 1.3659 1.4154 1.4178 1.5167 1.4172 1.0913 1.4178 1.5156 1.096 1.5463 1.519 1.1095 1.1004 1.1066 1.1027 1.1055 1.1008 1.106 1.1061 1.5301 1.1039 1.1012 1.1058 1.1034 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 15 7 7 12 7 8 8 10 4 4 5 6 6 7 5 5 10 6 6 9 12 12 12 15 15 21 2 2 4 6 6 6 23 23 24 9 9 9 26 26 27 1 1 3 1 1 1 17 17 29 16 16 16 31 31 32 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 12 20 20 9 10 13 13 5 8 8 7 18 18 10 14 14 9 19 19 15 21 22 21 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 3 11 11 17 29 30 29 30 30 31 32 33 32 33 33 116.8403 128.1368 114.3643 117.4747 118.1487 118.2755 120.7562 120.9666 112.3809 123.9418 123.6769 118.1701 122.0962 119.7337 121.7029 116.7341 121.5628 120.0258 120.4224 119.5518 118.2124 106.7413 107.5257 107.5794 109.8745 106.2669 125.1543 118.8235 115.9693 110.8743 111.4575 111.2153 107.8317 107.0867 108.196 109.6123 111.2509 111.2069 108.7638 108.6914 107.231 123.2826 110.6855 126.0109 110.5765 108.3649 103.1917 111.5816 112.2977 110.4545 109.4512 110.9819 110.9936 108.191 108.0766 109.0579 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 16 16 15 15 15 12 12 20 20 7 7 20 20 9 9 7 7 10 10 13 13 8 8 13 13 8 8 8 10 10 10 4 4 5 5 5 5 14 14 5 5 5 10 10 10 15 15 21 21 22 22 12 12 21 21 22 22 1 1 1 29 29 29 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 15 15 16 16 16 7 7 7 7 12 12 12 12 7 7 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 11 17 29 30 5 8 5 8 2 11 2 11 4 8 10 14 7 18 7 18 9 19 9 19 23 24 25 23 24 25 6 18 6 18 6 19 6 19 26 27 28 26 27 28 2 4 2 4 2 4 1 3 1 3 1 3 31 32 33 31 32 33 31 32 0.0504 -178.3738 -86.6041 35.9843 153.1142 -179.5317 0.6818 -1.3879 178.8256 0.0095 -177.3043 -178.0846 4.6016 -179.7585 0.0286 -0.0211 179.8602 -0.0769 179.9766 179.4615 -0.4851 0.0849 -179.8733 -179.4524 0.5895 -112.6735 7.461 128.291 66.8523 -173.0132 -52.1832 179.7841 -0.2681 0.0213 179.9692 -0.0361 179.9224 -179.9117 0.0468 0.9296 121.2587 -119.2809 -179.1889 -58.8598 60.6006 155.8879 -26.6188 -82.8277 94.6656 30.8592 -151.6475 -147.7434 33.8851 91.4017 -86.9698 -23.8738 157.7547 -174.9088 -55.5661 65.8829 64.4005 -176.2568 -54.8078 -60.2377 59.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 220.13999999999993 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.423306 0.000000 2.267898 4.229546 0.000000 4.213095 2.310717 2.843809 0.000000 6.252483 4.244916 4.386601 2.334271 0.000000 7.773796 4.174859 6.472549 3.751247 2.820359 0.000000 5.583913 2.903934 4.101565 1.428805 1.375309 2.407425 0.000000 6.436872 2.815431 5.283830 2.501438 2.444423 1.403011 1.403138 0.000000 7.578254 5.200295 5.723306 3.594834 1.361507 2.425072 2.343129 2.778806 0.000000 8.278373 5.203937 6.660271 4.176768 2.424745 1.401810 2.752486 2.421072 1.408339 0.000000 2.329723 2.381688 2.439222 2.475274 4.784574 5.917773 3.841605 4.528857 6.069298 6.578457 0.000000 3.606593 1.214416 3.065386 1.401476 3.671068 4.416850 2.510715 3.019433 4.838316 5.170202 1.523572 0.000000 8.848210 4.864046 7.771151 5.012770 4.311799 1.491489 3.784693 2.512865 3.795889 2.508457 6.927985 5.406589 0.000000 8.474842 6.595924 6.422096 4.758776 2.429964 3.804465 3.694271 4.271520 1.493192 2.528314 7.182119 6.099339 5.036705 0.000000 1.366215 3.603467 1.210464 2.929801 4.941549 6.600943 4.322168 5.286660 6.284190 7.029948 1.499124 2.566289 7.762052 7.181890 0.000000 1.469199 5.761820 2.735566 5.237616 6.995647 8.779595 6.542967 7.513186 8.300747 9.132315 3.717721 4.881979 9.926185 9.016424 2.431890 0.000000 2.439774 5.985272 3.137769 5.385708 6.879749 8.586828 6.504524 7.425406 8.082024 8.882676 4.370856 5.180233 9.707211 8.749132 3.085727 1.512115 0.000000 6.239962 2.122708 5.466073 2.773439 3.426660 2.178724 2.175279 1.093056 3.871454 3.420978 4.245469 2.744681 2.745780 5.363763 5.222313 7.434220 7.408399 0.000000 9.347622 6.222090 7.698094 5.259786 3.396686 2.165943 3.836824 3.410365 2.165649 1.084642 7.661756 6.244536 2.727932 2.746233 8.102308 10.171344 9.868121 4.329170 0.000000 3.923879 3.225506 2.107944 1.043201 2.424074 4.503028 2.096226 3.391129 3.784612 4.660118 2.621970 2.122560 5.863698 4.680777 2.572698 4.747138 4.937939 3.793415 5.712507 0.000000 2.911841 2.933761 2.915634 2.934351 5.119395 6.314847 4.253441 4.959664 6.395837 6.937325 1.116925 2.159481 7.326960 7.457581 2.143818 4.244650 5.149527 4.701321 8.008859 2.990343 0.000000 2.360584 2.502468 3.302207 3.381741 5.711764 6.491377 4.641160 5.090083 6.942730 7.307839 1.122055 2.148886 7.331894 8.132818 2.161772 3.821988 4.479810 4.589958 8.378705 3.672435 1.764511 0.000000 9.329371 5.513132 8.269333 5.639715 4.813360 2.147954 4.398263 3.206723 4.176959 2.865152 7.570758 6.054464 1.100492 5.287484 8.296214 10.325695 9.951599 3.450665 2.853428 6.451286 8.084555 7.935099 0.000000 8.616640 4.394965 7.801725 5.048063 4.850613 2.168803 4.034699 2.638369 4.592303 3.437471 6.638509 5.150658 1.099368 5.939409 7.621463 9.785126 9.631848 2.409198 3.798019 6.002276 7.032795 6.894339 1.768138 0.000000 9.690306 5.656221 8.525445 5.720016 4.823455 2.153623 4.455476 3.281931 4.135194 2.794989 7.674777 6.171693 1.099695 5.212845 8.552381 10.791687 10.643831 3.569428 2.717670 6.528534 7.952315 8.123252 1.770112 1.768445 0.000000 8.051347 6.755175 5.885913 4.679601 2.523208 4.588149 3.897080 4.775862 2.163096 3.450905 6.964956 6.075338 5.931694 1.103221 6.775196 8.466473 8.237450 5.838757 3.817594 4.361190 7.204035 7.979603 6.227229 6.754909 6.173950 0.000000 9.031188 7.196534 7.019855 5.450716 3.168699 4.168009 4.348111 4.789634 2.150799 2.851040 7.871723 6.757378 5.252273 1.099037 7.796483 9.489572 9.056056 5.865027 2.807545 5.396152 8.258902 8.772931 5.274675 6.221853 5.470616 1.772201 0.000000 9.281044 7.200503 7.217218 5.442693 3.164958 4.170804 4.345433 4.789811 2.150738 2.855021 7.850138 6.754249 5.258549 1.099023 7.952694 9.878605 9.709061 5.866043 2.815056 5.399235 8.003631 8.816204 5.588318 6.198338 5.203948 1.772365 1.776559 0.000000 2.097675 6.207014 2.556617 5.331241 6.909569 8.967312 6.630866 7.739667 8.223405 9.183985 4.024833 5.189743 10.210111 8.799821 2.629292 1.104282 2.192104 7.781765 10.210880 4.660947 4.349985 4.367390 10.656949 10.152975 11.012571 8.142312 9.322405 9.614975 0.000000 1.991085 6.357225 3.747892 6.126453 8.008700 9.665763 7.467243 8.359041 9.323169 10.102769 4.299819 5.590072 10.747559 10.085314 3.240807 1.105873 2.200566 8.175300 11.153365 5.712566 4.733699 4.159325 11.159070 10.523610 11.621674 9.550645 10.570592 10.934271 1.822462 0.000000 3.399584 7.077552 4.031849 6.400713 7.745223 9.543761 7.476837 8.429351 8.910220 9.763462 5.440046 6.265079 10.679748 9.463430 4.107959 2.168916 1.097026 8.453911 10.718045 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85929 0.95192 0.87682 1.02171 1.22599 1.19105 0.16154 0.42777 0.39767 1.13242 0.85926 0.96990 0.83999 1.26982 1.06562 1.08462 0.40497 0.22620 0.37073 1.13243 0.85925 0.97000 0.84052 1.26034 1.05838 1.10024 0.41104 0.28741 0.31371 1.15919 0.83105 0.82595 0.75459 0.98188 1.03146 1.09523 0.17883 0.21924 0.35088 1.15973 0.83035 0.88369 0.74630 0.98377 1.06184 0.89117 0.08275 0.25240 0.19723 1.17442 0.81395 0.76352 0.34670 0.90503 0.88873 0.78838 -0.13108 -0.11520 0.07782 1.17440 0.81408 0.77431 0.27889 0.82453 0.90492 0.81960 -0.01393 0.16077 0.14941 1.17429 0.81397 0.74699 0.56643 0.90461 0.90618 0.84175 0.05404 0.21237 0.23506 1.17443 0.81405 0.77209 0.33352 0.85361 0.90651 0.79612 0.01194 0.03749 0.11596 1.17429 0.81399 0.74559 0.55836 0.92101 0.89431 0.83803 0.24750 0.04776 0.20988 1.17416 0.81409 0.72250 0.71243 0.89400 0.93102 0.89798 0.13639 0.20761 0.15962 1.17447 0.81413 0.78915 0.23979 0.88333 0.84597 0.78259 0.05520 0.06806 0.13448 1.17416 0.81429 0.72399 0.72867 0.92418 0.89737 0.93025 0.22065 0.17868 0.23126 1.17416 0.81429 0.72574 0.71484 0.93553 0.90298 0.91161 0.23597 0.19600 0.19063 1.17454 0.81399 0.80666 0.20860 0.82426 0.81963 0.84011 0.03067 0.10199 0.08940 1.17442 0.81420 0.75346 0.59554 0.83927 0.91983 0.82744 0.13644 0.14421 0.06194 1.17419 0.81440 0.72760 0.67142 0.94110 0.92509 0.87179 0.23219 0.20435 0.12178 0.50336 0.18746 0.51944 0.23422 0.46704 0.16260 0.49592 0.23463 0.49388 0.22552 0.50909 0.25520 0.51209 0.24982 0.51005 0.25767 0.50685 0.23886 0.51012 0.26173 0.51009 0.26168 0.51155 0.25905 0.51439 0.26191 0.50999 0.26409 0.50978 0.25730 0.50836 0.23167 1.0213 0.4491 -0.7153 1.3253 -70.5807 -103.9479 -99.2001 7.2358 1.3176 4.0787 20.6622 -12.7050 -7.9572 7.2358 1.3176 4.0787 20.2499 -26.6114 -44.1155 -22.5268 4.7011 -43.8827 -1.5583 5.4526 -20.8647 10.1585 -5431.9104 -1075.1456 -810.8821 -202.9376 -282.6240 -363.6708 211.9596 -204.6302 219.2519 -1152.9098 -1149.0345 -327.1678 42.9736 -74.9492 -120.4617 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 0 0 220.13999999999993 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665988 0.000000 2.327728 4.335217 0.000000 4.255330 2.353100 2.785874 0.000000 6.179936 4.314098 4.174038 2.314731 0.000000 7.935458 4.298125 6.421987 3.762449 2.845793 0.000000 5.636167 2.989151 3.999667 1.418195 1.367437 2.430213 0.000000 6.606082 2.923965 5.257261 2.502827 2.455103 1.415447 1.417198 0.000000 7.531003 5.296722 5.515273 3.583414 1.365946 2.455980 2.344792 2.797799 0.000000 8.331825 5.316336 6.518916 4.169576 2.431321 1.417779 2.756113 2.432051 1.417774 0.000000 2.389358 2.426960 2.478980 2.484506 4.756639 5.987912 3.858597 4.592254 6.061539 6.606627 0.000000 3.744334 1.268218 3.087742 1.382110 3.650599 4.471619 2.518410 3.064309 4.840266 5.196028 1.546259 0.000000 9.103673 5.009741 7.784909 5.050498 4.362480 1.516739 3.833628 2.549459 3.852963 2.554119 7.043916 5.498926 0.000000 8.347295 6.703897 6.159075 4.762613 2.454691 3.856748 3.715036 4.312857 1.515615 2.560601 7.162821 6.105121 5.114544 0.000000 1.384311 3.743123 1.260010 2.931900 4.845704 6.668461 4.318295 5.362226 6.205990 7.018354 1.518950 2.630356 7.895807 7.056432 0.000000 1.503403 6.047004 2.769585 5.264989 6.856353 8.925823 6.567424 7.678131 8.177552 9.137033 3.793139 5.030972 10.186173 8.771348 2.460866 0.000000 2.493638 6.455020 3.350836 5.606770 6.967919 8.993474 6.758204 7.834740 8.200191 9.146731 4.535979 5.495099 10.234754 8.731020 3.236738 1.530063 0.000000 6.476354 2.219473 5.488241 2.759825 3.424943 2.199095 2.175681 1.091323 3.887715 3.440208 4.319898 2.791016 2.796752 5.401942 5.338087 7.689312 7.898949 0.000000 9.408455 6.351153 7.555135 5.263307 3.411334 2.187443 3.851528 3.433670 2.178070 1.095974 7.702347 6.284673 2.776047 2.772326 8.096825 10.176008 10.137933 4.365352 0.000000 3.838340 3.245105 1.949911 1.035319 2.387835 4.501910 2.072343 3.382397 3.753252 4.635754 2.581906 2.074235 5.889630 4.660812 2.476309 4.627544 4.999245 3.771493 5.696492 0.000000 2.890086 2.864500 2.962546 2.998924 5.169070 6.375531 4.305297 5.005358 6.452304 6.992994 1.109454 2.147116 7.403541 7.527672 2.134491 4.238007 5.246619 4.715407 8.075809 3.064990 0.000000 2.443601 2.555262 3.316571 3.332353 5.630201 6.557369 4.619957 5.146258 6.892342 7.314959 1.100435 2.150969 7.465811 8.059684 2.157466 3.936306 4.583591 4.684358 8.402654 3.556866 1.767997 0.000000 9.600882 5.644235 8.310924 5.664932 4.861869 2.172793 4.438542 3.234294 4.238789 2.920806 7.670512 6.131803 1.106556 5.374648 8.441904 10.625763 10.521153 3.489854 2.921745 6.468394 8.147828 8.029175 0.000000 8.913439 4.520708 7.839301 5.068711 4.879555 2.177137 4.064476 2.654753 4.631309 3.468155 6.755352 5.235906 1.102651 6.001902 7.774904 10.104392 10.215248 2.447408 3.839957 6.011599 7.079643 7.053164 1.785379 0.000000 9.919016 5.819543 8.495169 5.768210 4.874109 2.176311 4.509483 3.326914 4.184631 2.829598 7.804423 6.277795 1.105546 5.278069 8.664061 10.996879 11.119390 3.635889 2.745516 6.559800 8.050670 8.291405 1.779209 1.788687 0.000000 7.805184 6.800432 5.540065 4.637679 2.506331 4.607411 3.872720 4.775341 2.151475 3.455705 6.875626 6.018935 5.980520 1.100798 6.559857 8.082085 8.057759 5.828878 3.830104 4.299264 7.229784 7.821456 6.284329 6.782524 6.218953 0.000000 8.957661 7.320654 6.828278 5.467026 3.203357 4.219011 4.378899 4.836428 2.176100 2.881334 7.870867 6.779750 5.324666 1.105985 7.721172 9.321596 9.111027 5.912238 2.825299 5.393932 8.341834 8.700629 5.358328 6.286831 5.521667 1.793934 0.000000 9.129526 7.312542 6.910000 5.449426 3.191243 4.225026 4.368375 4.833198 2.175629 2.892021 7.835456 6.764860 5.339891 1.106091 7.803967 9.583495 9.652524 5.908394 2.845894 5.379319 8.074878 8.771275 5.684154 6.262405 5.274023 1.793207 1.780841 0.000000 2.127092 6.322288 2.446957 5.189253 6.548973 8.852069 6.438873 7.665586 7.853091 8.923792 4.033473 5.185302 10.195333 8.307565 2.580834 1.103877 2.191381 7.802475 9.938081 4.396830 4.328868 4.442359 10.681707 10.200377 10.932466 7.532548 8.910372 9.058519 0.000000 2.056344 6.716832 3.753717 6.178794 7.882050 9.877245 7.526831 8.587668 9.218260 10.150572 4.409244 5.789779 11.097182 9.835530 3.271188 1.101223 2.198268 8.515325 11.202709 5.594964 4.705617 4.380653 11.561581 10.948411 11.907657 9.142477 10.408619 10.623069 1.811314 0.000000 3.446791 7.542175 4.161735 6.568370 7.753183 9.914075 7.674613 8.805020 8.945452 9.967310 5.580358 6.549391 11.192004 9.332882 4.212710 2.165785 1.105766 8.929736 10.925357 5.879278 6.224342 5.658677 11.452516 11.224128 12.063007 8.580755 9.671766 10.251155 2.554569 2.536715 0.000000 2.724416 6.411077 4.027871 5.930267 7.448816 9.201413 7.080232 8.012079 8.666971 9.487617 4.673390 5.619680 10.337043 9.319832 3.630958 2.183499 1.103410 7.952694 10.485932 5.488767 5.465936 4.465668 10.572095 10.231745 11.279622 8.738254 9.653791 10.274811 3.108077 2.551697 1.789424 0.000000 2.806491 6.059643 2.894355 4.953924 6.080235 8.158106 5.975582 7.082334 7.257070 8.225143 4.370811 5.056605 9.430678 7.741513 3.069694 2.183095 1.102682 7.252320 9.184748 4.319081 5.184052 4.575739 9.672429 9.495773 10.310705 7.082223 8.068737 8.695640 2.515892 3.112084 1.787541 1.796661 0.000000 0.8534779 0.1997044 0.1702054 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= 196 196 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 46158 LenC2= 7768 LenP2D= 24851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-03 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.656696949599 -800.586050813979 0.070646135620 -800.925202688857 -0.339151874878 -800.970431455932 -0.045228767075 -801.060240659069 -0.089809203137 -801.065002482906 -0.004761823837 -801.065322638642 -0.000320155736 -801.065416048804 -0.000093410162 -801.065427177661 -0.000011128857 -801.065499163927 -0.000071986266 -801.065498648481 0.000000515446 -801.065499496492 -0.000000848012 -801.065499545869 -0.000000049377 -801.065499577287 -0.000000031417 -801.065499580255 -0.000000002969 -801.065499580370 -0.000000000114 -801.065499580361 0.000000000008 -801.065499580391 -0.000000000029 -801.065499580 18 7.979887594140e+02 -4.194793212116e+03 1.433580788130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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. 4.01827203e-01 1.76678209e-01 -2.81428542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008027687 -0.012678192 0.010554014 -0.019092674 -0.067783244 0.024145256 -0.031680296 0.049724078 -0.040757316 -0.002455006 0.001209142 -0.002002681 0.006986367 -0.004150232 0.005151448 -0.001273456 -0.001982919 0.001139103 0.010104219 0.016132908 -0.003404812 0.003751737 -0.008704447 0.005776704 0.005909108 0.001777417 0.001225856 0.001500432 0.003665164 -0.001231784 0.007703268 -0.009950320 0.019114280 0.009166034 0.064818365 -0.024780196 -0.005534122 -0.012001756 0.003627449 -0.000768438 0.012413153 -0.006567639 0.021252303 -0.036823009 0.037180795 0.009934568 0.001896012 0.005911212 -0.003933176 -0.001345923 -0.011867365 -0.000543554 0.002505969 -0.001293713 -0.006875968 -0.000150304 -0.002646115 -0.002844404 -0.009626627 0.002834988 -0.001856496 0.000342964 -0.005676690 -0.007361737 0.009453215 -0.006760863 -0.001602011 -0.001832044 -0.003480861 0.002691684 -0.000498055 0.001467160 -0.004033995 0.001124276 0.000716264 0.001722266 -0.002876589 0.002176290 -0.003075476 -0.001662680 -0.003840167 -0.005058240 0.000829297 0.000957132 0.001991364 0.000823367 -0.002223671 0.001171244 0.004830354 -0.006255212 0.004679234 0.002530809 -0.002057948 0.002326041 -0.003918788 0.002257964 -0.000928503 0.001908638 0.000611117 0.067783244 0.014779180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.078360323088 -801.079045387888 -0.000685064801 -801.079042494324 0.000002893564 -801.079049867353 -0.000007373029 -801.079125236611 -0.000075369258 -801.079122860572 0.000002376039 -801.079125740236 -0.000002879664 -801.079125732543 0.000000007693 -801.079125767165 -0.000000034622 -801.079125770249 -0.000000003084 -801.079125770416 -0.000000000167 -801.079125770447 -0.000000000032 -801.079125770424 0.000000000023 -801.079125770 13 7.972864205490e+02 -4.168431580342e+03 1.420830898550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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22.689896 22.764591 31.493454 31.568215 41.488445 41.515114 41.555274 29.115707 29.117098 29.117413 22.043317 22.045560 15.957573 15.958421 15.956503 15.959675 15.956662 15.953778 15.956298 15.956832 15.953496 15.953054 15.955848 15.955489 2.483939 2.458057 2.796865 1.986534 2.027943 1.621417 1.568250 1.607545 1.581733 1.522544 1.466153 1.662705 1.634165 1.509568 1.735001 1.714802 1.503570 1.461657 1.255627 1.802770 1.440708 1.273519 1.489305 1.375484 1.358244 1.257771 1.271478 1.052288 1.590858 1.240013 1.517934 1.555879 1.455060 1.321341 1.484233 1.412840 1.431051 1.410719 1.823012 2.317213 1.589645 2.425620 1.377420 2.281308 1.997724 1.578971 2.274995 1.831782 1.608233 1.929850 2.251803 1.352306 1.845703 1.125206 1.041439 1.106786 1.223791 1.307957 1.828274 1.548638 1.762446 1.075385 1.000403 1.069259 1.238498 1.055533 1.284052 1.408801 1.033274 1.405376 1.631177 1.533625 1.069551 1.462749 1.986755 1.317723 1.542261 1.215092 1.410208 1.277576 1.590183 1.459594 1.400667 1.288146 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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 32 33 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246126 -0.223530 -0.233323 -0.428299 -0.089233 0.487720 0.113008 -0.455704 0.184291 -0.450721 -0.649793 0.212830 -0.823486 -0.801750 0.290163 -0.266755 -0.683892 0.309175 0.246342 0.370360 0.269451 0.280598 0.235713 0.238098 0.232274 0.254298 0.228148 0.228231 0.229402 0.223697 0.225922 0.232918 0.259971 0.00000 -10.05060 -10.01485 -9.97474 -9.96850 -9.94257 -9.93376 -9.92669 -9.90300 -9.90076 -9.89937 -9.89469 -9.88578 -1.02621 -0.95627 -0.94787 -0.88562 -0.83303 -0.74036 -0.73447 -0.70878 -0.68907 -0.64350 -0.62662 -0.60765 -0.58731 -0.53611 -0.52154 -0.50826 -0.47567 -0.47365 -0.44650 -0.43877 -0.43265 -0.42884 -0.41608 -0.40257 -0.39130 -0.38457 -0.37039 -0.36897 -0.36538 -0.35862 -0.35766 -0.35179 -0.34546 -0.34106 -0.33559 -0.32667 -0.31730 -0.31373 -0.30627 -0.27407 -0.26281 -0.25074 -0.23592 -0.21109 -0.20670 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85925 0.95458 0.89406 1.01947 1.19865 1.19197 0.18105 0.41315 0.40771 1.13252 0.85919 0.97259 0.86550 1.26861 1.03264 1.07649 0.42085 0.26229 0.37378 1.13252 0.85919 0.97177 0.86920 1.23530 1.06049 1.08570 0.40579 0.31177 0.34447 1.15916 0.83104 0.82821 0.74064 0.98621 1.05246 1.08518 0.17131 0.23191 0.32389 1.15971 0.83036 0.88290 0.74490 1.00840 1.03388 0.89801 0.11174 0.23320 0.18667 1.17446 0.81399 0.76236 0.37364 0.90148 0.86568 0.79131 -0.13398 -0.08363 0.06137 1.17439 0.81411 0.77457 0.27783 0.83100 0.89328 0.82749 -0.01105 0.15685 0.14379 1.17432 0.81399 0.74754 0.57227 0.89888 0.89314 0.84586 0.04559 0.22384 0.23870 1.17446 0.81408 0.77080 0.35173 0.85365 0.88538 0.80186 0.02345 0.04464 0.10391 1.17433 0.81402 0.74521 0.57363 0.91886 0.87920 0.83621 0.23703 0.06290 0.19716 1.17419 0.81410 0.72517 0.69991 0.88948 0.92370 0.90125 0.13384 0.18483 0.17207 1.17453 0.81418 0.78769 0.26140 0.87618 0.82512 0.77839 0.07315 0.07724 0.13794 1.17419 0.81431 0.72312 0.73619 0.91336 0.89441 0.92617 0.21111 0.18630 0.22986 1.17419 0.81430 0.72521 0.72127 0.93872 0.89349 0.90255 0.24113 0.18806 0.18856 1.17466 0.81399 0.80767 0.24460 0.80492 0.81694 0.80746 0.02341 0.09985 0.10950 1.17446 0.81419 0.75230 0.61112 0.87398 0.86422 0.83177 0.14399 0.12989 0.07122 1.17422 0.81441 0.72791 0.67570 0.93835 0.92048 0.86171 0.23064 0.20074 0.11583 0.50448 0.18770 0.51465 0.24734 0.46770 0.14811 0.49870 0.22618 0.50162 0.21516 0.50658 0.25839 0.51042 0.25243 0.50772 0.26187 0.50740 0.23933 0.50746 0.26623 0.50730 0.26568 0.51008 0.25118 0.51545 0.25571 0.50644 0.27219 0.50818 0.26049 0.50817 0.24029 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 32 33 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252316 -0.264445 -0.276202 -0.410005 -0.089770 0.473309 0.117725 -0.454140 0.176036 -0.438552 -0.618546 0.194181 -0.809020 -0.787497 0.296998 -0.267129 -0.659980 0.307816 0.238011 0.384182 0.275122 0.283215 0.235029 0.237158 0.230410 0.253269 0.226309 0.227027 0.238735 0.228835 0.221374 0.231321 0.251540 0.00000 4.85929598e-01 4.08108917e-01 -4.50839639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2351 1.0373 -1.1459 1.9785 -67.2754 -104.5061 -100.7930 8.6932 0.5095 3.8951 23.5828 -13.6479 -9.9348 8.6932 0.5095 3.8951 27.3736 -6.6350 -50.8466 -16.2020 18.4372 -44.6549 -1.2332 12.8117 -25.9427 8.8831 -5489.6754 -1097.6987 -873.8595 -185.7490 -257.1802 -411.3506 277.5078 -159.2537 286.3005 -1142.0186 -1174.9963 -347.2230 46.5482 -69.6652 -136.7852 0 -801.0791258 4.345E-9 4.18E-5 17.5332026,-10.1468992,-7.3863034,6.4631729,0.3787898,2.8959385 C01 [X(C12H16N2O3)] 0.4859296 0.4081089 -0.4508396 @ -0.000138602 0.000077992 -0.000050894 0.000001636 -0.000063551 0.000039558 0.000056510 -0.000133863 0.000101534 0.000139206 -0.000075025 0.000024441 0.000039890 -0.000004262 0.000022816 0.000008392 0.000037004 -0.000016006 -0.000124618 0.000007188 -0.000003124 -0.000021555 -0.000042726 -0.000022326 -0.000043557 -0.000002297 -0.000019643 -0.000003744 -0.000012774 0.000013028 0.000043379 0.000067898 -0.000022796 -0.000050424 0.000155749 -0.000087353 0.000004967 0.000020208 0.000001315 -0.000008247 -0.000032067 -0.000004787 0.000023497 0.000040300 -0.000036228 0.000045034 0.000008901 0.000002556 -0.000012273 0.000015955 0.000028939 0.000016952 0.000013284 0.000003536 0.000021127 0.000003054 0.000006113 -0.000007218 0.000017185 0.000005266 -0.000009046 -0.000028817 0.000010480 -0.000018483 -0.000031312 0.000016310 0.000014008 -0.000004428 0.000011198 -0.000015864 0.000005345 -0.000000914 0.000007167 -0.000010217 -0.000013070 -0.000009107 0.000008534 -0.000010800 0.000009231 0.000006460 0.000012362 0.000021465 0.000005582 0.000001718 -0.000010101 -0.000024573 -0.000002407 0.000011520 -0.000007895 -0.000002890 0.000006087 -0.000021905 -0.000001756 -0.000007995 0.000008668 -0.000009380 0.000010767 -0.000003592 0.000003206 220.13999999999993 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267437 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5675.inp" -scrdir="/scratch/" chk=000267437-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 000267437 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000168 0.000054 0.121846 0.030165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.2350993966 202 472 202 63 63 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 33 33 33 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 0 0 220.13999999999993 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665989 0.000000 2.327728 4.335217 0.000000 4.255331 2.353101 2.785874 0.000000 6.179936 4.314098 4.174038 2.314730 0.000000 7.935458 4.298126 6.421987 3.762448 2.845794 0.000000 5.636167 2.989151 3.999667 1.418195 1.367437 2.430213 0.000000 6.606083 2.923965 5.257261 2.502828 2.455103 1.415447 1.417198 0.000000 7.531003 5.296722 5.515274 3.583414 1.365947 2.455980 2.344792 2.797799 0.000000 8.331825 5.316337 6.518916 4.169576 2.431322 1.417780 2.756113 2.432052 1.417774 0.000000 2.389359 2.426960 2.478980 2.484507 4.756639 5.987912 3.858598 4.592255 6.061539 6.606627 0.000000 3.744334 1.268218 3.087742 1.382111 3.650599 4.471619 2.518410 3.064310 4.840266 5.196029 1.546259 0.000000 9.103673 5.009741 7.784909 5.050498 4.362480 1.516739 3.833628 2.549459 3.852963 2.554119 7.043916 5.498927 0.000000 8.347296 6.703897 6.159074 4.762612 2.454691 3.856748 3.715036 4.312857 1.515615 2.560602 7.162821 6.105121 5.114544 0.000000 1.384312 3.743123 1.260010 2.931900 4.845703 6.668461 4.318296 5.362227 6.205990 7.018354 1.518950 2.630355 7.895807 7.056432 0.000000 1.503403 6.047004 2.769585 5.264990 6.856353 8.925823 6.567424 7.678132 8.177553 9.137033 3.793139 5.030972 10.186173 8.771348 2.460866 0.000000 2.493637 6.455019 3.350836 5.606770 6.967918 8.993473 6.758204 7.834740 8.200191 9.146731 4.535979 5.495098 10.234754 8.731020 3.236738 1.530063 0.000000 6.476354 2.219473 5.488241 2.759825 3.424943 2.199095 2.175681 1.091323 3.887715 3.440208 4.319898 2.791016 2.796752 5.401942 5.338087 7.689312 7.898949 0.000000 9.408456 6.351154 7.555135 5.263307 3.411335 2.187443 3.851528 3.433669 2.178070 1.095974 7.702348 6.284673 2.776047 2.772326 8.096825 10.176008 10.137933 4.365353 0.000000 3.838340 3.245105 1.949910 1.035320 2.387835 4.501910 2.072344 3.382398 3.753253 4.635754 2.581907 2.074235 5.889630 4.660812 2.476309 4.627544 4.999244 3.771493 5.696492 0.000000 2.890086 2.864499 2.962546 2.998924 5.169069 6.375531 4.305296 5.005358 6.452303 6.992994 1.109454 2.147116 7.403541 7.527671 2.134491 4.238008 5.246618 4.715406 8.075809 3.064989 0.000000 2.443601 2.555262 3.316571 3.332353 5.630200 6.557369 4.619957 5.146259 6.892342 7.314959 1.100434 2.150968 7.465812 8.059684 2.157466 3.936306 4.583590 4.684357 8.402654 3.556866 1.767996 0.000000 9.600882 5.644235 8.310923 5.664931 4.861869 2.172792 4.438541 3.234293 4.238789 2.920805 7.670511 6.131803 1.106556 5.374648 8.441903 10.625762 10.521152 3.489854 2.921745 6.468394 8.147828 8.029175 0.000000 8.913440 4.520708 7.839301 5.068711 4.879555 2.177137 4.064476 2.654753 4.631308 3.468154 6.755352 5.235906 1.102651 6.001902 7.774904 10.104392 10.215247 2.447408 3.839957 6.011599 7.079643 7.053164 1.785378 0.000000 9.919017 5.819544 8.495169 5.768210 4.874110 2.176311 4.509483 3.326914 4.184631 2.829598 7.804423 6.277796 1.105546 5.278069 8.664061 10.996880 11.119389 3.635889 2.745516 6.559801 8.050669 8.291405 1.779208 1.788687 0.000000 7.805185 6.800434 5.540066 4.637679 2.506331 4.607412 3.872721 4.775342 2.151476 3.455706 6.875627 6.018935 5.980521 1.100798 6.559858 8.082086 8.057759 5.828879 3.830104 4.299264 7.229784 7.821456 6.284329 6.782524 6.218953 0.000000 8.957661 7.320655 6.828278 5.467025 3.203357 4.219011 4.378899 4.836428 2.176100 2.881334 7.870867 6.779750 5.324665 1.105985 7.721171 9.321595 9.111026 5.912238 2.825299 5.393932 8.341833 8.700628 5.358328 6.286831 5.521667 1.793933 0.000000 9.129527 7.312543 6.910000 5.449426 3.191243 4.225026 4.368375 4.833198 2.175629 2.892021 7.835456 6.764861 5.339891 1.106091 7.803967 9.583496 9.652524 5.908394 2.845894 5.379320 8.074877 8.771275 5.684153 6.262405 5.274023 1.793207 1.780842 0.000000 2.127092 6.322288 2.446957 5.189253 6.548972 8.852069 6.438873 7.665587 7.853092 8.923792 4.033473 5.185301 10.195333 8.307565 2.580834 1.103877 2.191381 7.802475 9.938081 4.396830 4.328868 4.442359 10.681706 10.200376 10.932466 7.532549 8.910372 9.058519 0.000000 2.056343 6.716832 3.753717 6.178794 7.882049 9.877245 7.526831 8.587668 9.218260 10.150572 4.409244 5.789779 11.097182 9.835530 3.271188 1.101223 2.198268 8.515325 11.202709 5.594964 4.705617 4.380653 11.561581 10.948411 11.907657 9.142478 10.408619 10.623069 1.811314 0.000000 3.446790 7.542175 4.161734 6.568370 7.753182 9.914074 7.674613 8.805020 8.945452 9.967310 5.580357 6.549390 11.192004 9.332882 4.212710 2.165784 1.105767 8.929735 10.925357 5.879277 6.224342 5.658677 11.452515 11.224128 12.063007 8.580755 9.671766 10.251155 2.554568 2.536715 0.000000 2.724416 6.411077 4.027871 5.930268 7.448816 9.201413 7.080232 8.012079 8.666972 9.487617 4.673390 5.619680 10.337044 9.319832 3.630957 2.183499 1.103410 7.952694 10.485932 5.488767 5.465936 4.465668 10.572095 10.231745 11.279622 8.738255 9.653790 10.274811 3.108076 2.551697 1.789424 0.000000 2.806491 6.059644 2.894355 4.953924 6.080234 8.158106 5.975582 7.082335 7.257071 8.225144 4.370811 5.056604 9.430678 7.741513 3.069694 2.183095 1.102682 7.252320 9.184748 4.319080 5.184051 4.575739 9.672428 9.495773 10.310706 7.082224 8.068737 8.695641 2.515891 3.112083 1.787540 1.796661 0.000000 C12H16N2O3 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 0 0 220.13999999999993 AuxInfo=1/0/N:17,13,14,16,10,8,11,6,9,7,12,15,5,4,2,3,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33OO1O1NN2C3C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s6s9;;s2s4s11;s6;s9;s1s3s11;s1;s16;s8;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8534779 0.1997044 0.1702054 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= 46158 LenC2= 7768 LenP2D= 24851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-03 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.670928872632 -800.511145646603 0.159783226029 -800.905594951092 -0.394449304489 -800.948155733730 -0.042560782638 -801.069875260758 -0.121719527028 -801.078504241780 -0.008628981022 -801.079059319664 -0.000555077884 -801.079189304568 -0.000129984905 -801.079214728976 -0.000025424408 -801.079171104045 0.000043624931 -801.079169629121 0.000001474924 -801.079171570403 -0.000001941283 -801.079171539558 0.000000030845 -801.079171588510 -0.000000048951 -801.079171592540 -0.000000004031 -801.079171592671 -0.000000000131 -801.079171592678 -0.000000000007 -801.079171592688 -0.000000000010 -801.079171593 18 7.972860952747e+02 -4.168430748951e+03 1.420830382687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.42D+02 1.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.83D+02 3.19D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 4.13D-01 5.65D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.58D-04 1.08D-03. 68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.29D-08 1.00D-05. 8 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 8.70D-13 1.74D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 4.83D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.219 10.091 167.893 7.181 -5.164 94.314 346.635 32.903 341.454 18.194 -24.444 148.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.900S Fri Mar 2 14:40:11 2018 -18.82284 -18.78096 -18.74199 -14.03355 -13.98929 -10.05061 -10.01486 -9.97475 -9.96849 -9.94258 -9.93377 -9.92670 -9.90299 -9.90077 -9.89937 -9.89469 -9.88578 -1.02622 -0.95627 -0.94787 -0.88563 -0.83304 -0.74037 -0.73447 -0.70879 -0.68907 -0.64351 -0.62662 -0.60765 -0.58731 -0.53611 -0.52154 -0.50826 -0.47568 -0.47365 -0.44651 -0.43877 -0.43265 -0.42885 -0.41608 -0.40257 -0.39131 -0.38457 -0.37039 -0.36897 -0.36538 -0.35862 -0.35766 -0.35179 -0.34547 -0.34106 -0.33559 -0.32667 -0.31731 -0.31373 -0.30627 -0.27408 -0.26281 -0.25074 -0.23593 -0.21109 -0.20671 -0.20054 -0.06502 -0.05930 -0.04290 -0.00572 0.03715 0.07900 0.09229 0.09500 0.09646 0.10196 0.10525 0.11128 0.12275 0.12389 0.13829 0.14164 0.14973 0.15151 0.15229 0.16569 0.16858 0.17236 0.17622 0.17780 0.18528 0.19042 0.19743 0.20176 0.21607 0.22032 0.22632 0.23466 0.24445 0.24693 0.24774 0.26004 0.26446 0.26557 0.27321 0.27434 0.28435 0.28487 0.29151 0.30615 0.30873 0.31674 0.33055 0.33555 0.34266 0.34705 0.36561 0.37341 0.38783 0.39262 0.40208 0.40244 0.40421 0.41315 0.42574 0.43561 0.44162 0.45139 0.45532 0.46319 0.48172 0.49071 0.50882 0.51675 0.52064 0.54442 0.60095 0.60246 0.60597 0.64126 0.65011 0.65836 0.67485 0.68867 0.69590 0.72480 0.76464 0.76858 0.78426 0.79369 0.80740 0.84658 0.85512 0.86303 0.87801 0.88720 0.90510 0.91601 0.92005 0.95267 0.97107 0.97687 0.98472 0.99969 1.00562 1.04587 1.06072 1.06242 1.06938 1.07671 1.08298 1.09927 1.10708 1.15137 1.15935 1.17126 1.18892 1.24162 1.28960 1.29545 1.31197 1.36565 1.37610 1.40919 1.51628 1.64788 1.69013 1.70866 22.32417 22.37192 22.46132 22.47443 22.52238 22.55399 22.60283 22.62475 22.63040 22.63907 22.68989 22.76458 31.49343 31.56820 41.48844 41.51511 41.55527 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 32 33 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252323 -0.264566 -0.276129 -0.410162 -0.089806 0.473279 0.117703 -0.454126 0.176078 -0.438605 -0.618423 0.194438 -0.808954 -0.787473 0.296806 -0.267038 -0.659953 0.307791 0.238006 0.384255 0.275101 0.283208 0.235009 0.237143 0.230389 0.253274 0.226319 0.227037 0.238706 0.228824 0.221354 0.231303 0.251536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.252323 -0.264566 -0.276129 -0.025907 -0.089806 0.473279 0.117703 -0.146335 0.176078 -0.200599 -0.060115 0.194438 -0.106413 -0.080843 0.296806 0.200492 0.044240 0.00000 -5.22268847e-01 5.62416286e-01 1.28783455e-01 2.22219078e+02 1.00912334e+01 1.67892746e+02 7.18066461e+00 -5.16432488e+00 9.43138423e+01 -60.9770 -38.1507 -2.1831 -0.0007 -0.0005 -0.0004 4.9682 10.2265 14.0569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.9373 -38.1425 13.9506 29.3202 58.8691 67.8350 78.4051 90.2013 121.6983 160.2371 178.3810 198.8910 223.7467 242.5382 264.7165 269.5548 299.4120 325.5955 362.2734 422.2291 452.3323 495.8550 515.0801 536.8628 541.3544 573.4065 593.1858 626.0761 681.5310 736.4044 747.0785 800.7761 816.8747 869.6337 883.6223 889.7985 925.2007 928.0291 935.5289 948.9919 967.8044 980.3538 1011.0213 1016.9218 1045.8215 1052.1555 1054.6963 1096.0901 1126.0779 1153.7311 1157.4823 1194.2469 1211.8477 1237.3150 1278.2915 1311.4391 1323.2063 1353.1639 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