Gaussian 09 GINC-KIMIK2029 CBGUSER 000290247 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26528.inp" -scrdir="/scratch/" chk=000290247.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290247 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 15 15 15 16 16 16 13 15 13 6 10 17 14 29 30 14 31 8 9 11 12 13 11 18 12 19 14 20 21 22 23 16 24 25 26 27 28 1.3824 1.4622 1.2125 1.4005 1.474 1.0212 1.4207 1.0098 1.0119 1.292 1.0142 1.421 1.4159 1.41 1.4046 1.4708 1.3859 1.087 1.3898 1.0875 1.5314 1.1222 1.1154 1.0956 1.0952 1.5147 1.1049 1.1049 1.0958 1.101 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 10 14 14 29 14 3 3 8 11 11 12 6 6 11 6 6 12 3 3 3 14 14 20 7 7 8 7 7 9 1 1 2 4 4 5 1 1 1 16 16 24 15 15 15 26 26 27 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 10 17 17 29 30 30 31 8 9 9 12 13 13 11 18 18 12 19 19 14 20 21 20 21 21 8 22 22 9 23 23 2 7 7 5 10 10 16 24 25 24 25 25 26 27 28 27 28 28 117.6375 121.9095 117.6478 113.9288 117.739 118.2378 112.3649 120.5984 118.2177 121.9708 119.7259 119.6711 118.3915 121.9361 119.7182 120.3591 119.918 119.7297 120.4672 119.7528 111.9287 107.9259 111.2427 109.0425 110.5698 105.8906 120.5473 119.0062 120.4458 120.6001 119.2005 120.1993 121.0883 110.6544 128.2522 126.7081 115.138 117.9964 109.8064 100.8189 108.6046 113.3183 112.5767 110.9985 111.5509 110.9888 111.5747 107.5023 107.9336 107.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 10 10 17 17 6 6 6 17 17 17 29 29 30 30 31 31 3 3 9 9 3 3 8 8 12 12 13 13 11 11 13 13 11 11 12 12 6 6 18 18 6 6 19 19 3 3 20 20 21 21 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 15 15 15 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 7 16 24 25 8 9 8 9 14 20 21 14 20 21 5 10 5 10 4 10 11 18 11 18 12 19 12 19 8 22 8 22 9 23 9 23 1 2 1 2 7 22 7 22 7 23 7 23 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 2.4612 -178.2957 78.3506 -161.8368 -45.1397 162.6889 -20.6861 12.7395 -170.6355 -83.8653 156.1418 40.3883 67.1027 -52.8901 -168.6437 19.7235 -164.9622 160.1138 -24.5719 -3.5773 -178.7729 176.4013 -2.8168 -0.3019 -179.52 -176.1869 1.2288 0.3885 177.8042 -0.886 179.4057 179.5191 -0.1892 0.9745 -179.1168 -179.4454 0.4633 -178.1046 1.07 2.3101 -178.5152 0.5527 -179.7432 179.7742 -0.5217 -0.7288 179.3633 -178.1631 1.929 83.4876 -100.7659 -157.1748 18.5716 -41.1408 134.6056 171.2983 -68.8444 50.4901 59.4289 179.2862 -61.3793 -67.5717 52.2856 171.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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= 8001 NPrTT= 40851 LenC2= 6972 LenP2D= 22868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00541 0.00666 0.00790 0.00848 0.01153 0.01462 0.01535 0.01739 0.01861 0.01898 0.01982 0.02016 0.02022 0.02042 0.02121 0.02136 0.02183 0.02242 0.02396 0.03585 0.05098 0.05353 0.05686 0.05743 0.05826 0.06390 0.06560 0.10130 0.11652 0.13799 0.13921 0.14446 0.15224 0.15438 0.15995 0.16002 0.16007 0.16011 0.16023 0.16034 0.16097 0.16298 0.21879 0.22041 0.22695 0.23026 0.23739 0.23970 0.24525 0.24934 0.25010 0.25411 0.26426 0.27456 0.28776 0.30857 0.31530 0.32261 0.33136 0.33186 0.33618 0.34032 0.34135 0.34180 0.34236 0.34461 0.35065 0.35189 0.35920 0.37127 0.39668 0.41001 0.41236 0.41583 0.43882 0.44272 0.44494 0.45079 0.45837 0.45987 0.46377 0.47585 0.48280 0.51976 0.66746 0.94031 RFO step: Lambda=-2.99491503D-08. 1 2 0.00098980 0.00000087 0.00000058 0.00000039 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 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 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 2.65555 2.81868 2.38130 2.65036 2.77215 1.92813 2.62568 1.92336 1.92932 2.48283 1.96702 2.69985 2.69703 2.68774 2.68299 2.79968 2.64695 2.07407 2.65593 2.06791 2.91275 2.08755 2.08825 2.06938 2.06668 2.89504 2.08283 2.08704 2.09036 2.08370 2.08601 2.02595 2.15359 2.03134 2.04451 2.11549 2.06901 2.08068 1.98915 2.08403 2.12390 2.07517 2.07381 2.06654 2.14284 2.10327 2.08653 2.09339 2.09556 2.09948 2.08813 2.00440 1.88873 1.96063 1.87145 1.86394 1.86830 2.10651 2.06717 2.10949 2.11204 2.07533 2.09581 2.13834 1.95714 2.18769 2.25338 1.99430 2.03440 1.93557 1.80954 1.89565 1.95504 1.93915 1.92414 1.91632 1.93044 1.93569 1.88925 1.88950 1.90155 0.02390 -3.12422 1.48448 -2.69747 -0.65120 -2.96168 0.19472 -0.17705 2.97935 -1.36306 2.83042 0.77164 2.13799 0.04828 -2.01050 -0.07324 3.12130 -3.01049 0.18405 -0.00902 3.07861 -3.12608 0.01830 0.00113 -3.13768 3.12909 -0.00720 0.00223 -3.13406 -0.00017 3.13769 3.14126 -0.00407 0.00357 -3.14019 -3.13785 0.00157 -3.13925 -0.00440 0.00218 3.13702 -0.00215 -3.13992 3.13664 -0.00112 -0.00461 3.13918 3.13171 -0.00768 -0.43023 2.75729 1.66904 -1.42663 -2.61632 0.57120 3.05868 -1.14064 0.97121 1.04622 3.13008 -1.04125 -1.11434 0.96953 3.08138 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00009 0.00001 -0.00001 -0.00001 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00012 -0.00009 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00014 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00027 0.00027 -0.00083 -0.00086 -0.00083 -0.00105 -0.00109 -0.00105 0.00032 -0.00019 -0.00039 -0.00090 -0.00006 0.00046 0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00007 0.00004 0.00007 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00008 -0.00003 0.00185 0.00141 0.00198 0.00154 0.00193 0.00148 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00002 0.00008 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00008 -0.00001 0.00000 -0.00004 -0.00001 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00015 -0.00022 0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00003 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00010 -0.00010 0.00007 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00014 0.00000 -0.00014 0.00006 -0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00000 0.00003 -0.00002 0.00003 0.00014 0.00001 -0.00073 -0.00074 -0.00075 0.00037 0.00035 0.00060 0.00058 -0.00034 -0.00048 -0.00055 -0.00058 -0.00072 -0.00078 -0.00029 -0.00021 -0.00019 -0.00010 0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00008 0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00012 -0.00002 0.00010 -0.00003 -0.00001 0.00000 -0.00008 -0.00007 -0.00002 0.00000 -0.00006 -0.00004 0.00029 0.00036 0.00044 0.00051 0.00050 0.00056 -0.00016 -0.00014 -0.00009 -0.00014 -0.00012 -0.00006 -0.00013 -0.00011 -0.00005 0.00007 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00000 0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00005 0.00002 0.00014 -0.00008 0.00004 -0.00004 0.00005 0.00000 -0.00005 -0.00003 0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00022 -0.00019 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00014 0.00001 -0.00013 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00012 -0.00075 -0.00074 -0.00075 0.00042 0.00040 0.00087 0.00085 -0.00117 -0.00134 -0.00138 -0.00163 -0.00180 -0.00184 0.00003 -0.00040 -0.00057 -0.00100 -0.00001 0.00043 -0.00001 0.00003 0.00001 0.00005 0.00007 0.00013 0.00005 0.00011 0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00007 0.00000 0.00011 -0.00004 0.00008 -0.00008 -0.00004 -0.00003 -0.00008 -0.00007 -0.00007 0.00000 -0.00014 -0.00007 0.00214 0.00176 0.00242 0.00204 0.00242 0.00205 -0.00013 -0.00012 -0.00007 -0.00015 -0.00014 -0.00008 -0.00012 -0.00011 -0.00006 2.65562 2.81864 2.38130 2.65037 2.77219 1.92816 2.62572 1.92336 1.92935 2.48281 1.96701 2.69986 2.69706 2.68773 2.68300 2.79962 2.64696 2.07407 2.65590 2.06791 2.91283 2.08752 2.08824 2.06939 2.06669 2.89506 2.08283 2.08703 2.09035 2.08369 2.08601 2.02597 2.15366 2.03138 2.04453 2.11564 2.06893 2.08073 1.98911 2.08408 2.12389 2.07512 2.07378 2.06659 2.14281 2.10330 2.08651 2.09337 2.09558 2.09948 2.08811 2.00438 1.88895 1.96044 1.87148 1.86391 1.86831 2.10652 2.06717 2.10949 2.11206 2.07531 2.09582 2.13831 1.95713 2.18772 2.25352 1.99431 2.03426 1.93561 1.80953 1.89564 1.95503 1.93913 1.92414 1.91625 1.93048 1.93569 1.88927 1.88948 1.90158 0.02393 -3.12435 1.48373 -2.69821 -0.65195 -2.96126 0.19512 -0.17618 2.98020 -1.36423 2.82907 0.77026 2.13636 0.04648 -2.01234 -0.07321 3.12090 -3.01107 0.18305 -0.00903 3.07903 -3.12608 0.01833 0.00114 -3.13763 3.12916 -0.00707 0.00228 -3.13395 -0.00015 3.13770 3.14125 -0.00409 0.00361 -3.14023 -3.13778 0.00157 -3.13913 -0.00445 0.00226 3.13694 -0.00220 -3.13995 3.13656 -0.00120 -0.00468 3.13918 3.13157 -0.00775 -0.42809 2.75905 1.67146 -1.42458 -2.61390 0.57324 3.05855 -1.14077 0.97114 1.04607 3.12994 -1.04134 -1.11446 0.96942 3.08132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006116 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.123023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 15 15 15 16 16 16 13 15 13 6 10 17 14 29 30 14 31 8 9 11 12 13 11 18 12 19 14 20 21 22 23 16 24 25 26 27 28 1.4053 1.4916 1.2601 1.4025 1.467 1.0203 1.3894 1.0178 1.021 1.3139 1.0409 1.4287 1.4272 1.4223 1.4198 1.4815 1.4007 1.0976 1.4055 1.0943 1.5414 1.1047 1.1051 1.0951 1.0936 1.532 1.1022 1.1044 1.1062 1.1026 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 10 14 14 29 14 3 3 8 11 11 12 6 6 11 6 6 12 3 3 3 14 14 20 7 7 8 7 7 9 1 1 2 4 4 5 1 1 1 16 16 24 15 15 15 26 26 27 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 10 17 17 29 30 30 31 8 9 9 12 13 13 11 18 18 12 19 19 14 20 21 20 21 21 8 22 22 9 23 23 2 7 7 5 10 10 16 24 25 24 25 25 26 27 28 27 28 28 116.0784 123.3913 116.3871 117.1419 121.2088 118.5455 119.2144 113.9701 119.4061 121.6903 118.8983 118.8207 118.4039 122.7754 120.5084 119.5492 119.9422 120.0669 120.2911 119.6413 114.8438 108.2164 112.3356 107.2262 106.7959 107.0458 120.6944 118.4404 120.8649 121.0108 118.9079 120.0812 122.5177 112.1359 125.3452 129.1093 114.2648 116.5624 110.8998 103.6788 108.6126 112.0157 111.1051 110.2453 109.7969 110.606 110.9069 108.2459 108.2603 108.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 10 10 17 17 6 6 6 17 17 17 29 29 30 30 31 31 3 3 9 9 3 3 8 8 12 12 13 13 11 11 13 13 11 11 12 12 6 6 18 18 6 6 19 19 3 3 20 20 21 21 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 13 13 15 15 15 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 7 16 24 25 8 9 8 9 14 20 21 14 20 21 5 10 5 10 4 10 11 18 11 18 12 19 12 19 8 22 8 22 9 23 9 23 1 2 1 2 7 22 7 22 7 23 7 23 4 5 4 5 4 5 26 27 28 26 27 28 26 27 1.3694 -179.0047 85.0544 -154.5537 -37.3108 -169.6915 11.1567 -10.1443 170.7039 -78.0974 162.1711 44.2116 122.4979 2.7663 -115.1931 -4.1963 178.8373 -172.4886 10.5451 -0.5167 176.3912 -179.111 1.0486 0.0646 -179.7758 179.2837 -0.4125 0.1277 -179.5684 -0.0098 179.7763 179.9809 -0.233 0.2047 -179.9198 -179.7855 0.09 -179.8655 -0.2523 0.1247 179.7379 -0.1233 -179.9042 179.7165 -0.0644 -0.2644 179.8616 179.4338 -0.4403 -24.6505 157.9809 95.629 -81.7397 -149.9042 32.7271 175.2495 -65.3541 55.6462 59.9439 179.3403 -59.6594 -63.8467 55.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260990 0.000000 6.333346 6.470372 0.000000 6.769220 7.501627 3.215050 0.000000 8.722989 9.090992 3.313858 2.425285 0.000000 4.959732 5.101390 1.400499 3.452890 4.331982 0.000000 2.347000 2.416931 4.205889 5.290558 6.855652 2.807104 0.000000 4.774421 4.290447 2.421299 4.522532 5.274794 1.421027 2.428011 0.000000 4.093136 4.838994 2.462927 3.403601 4.905627 1.415883 2.427347 2.453438 0.000000 7.043966 7.547041 1.474048 2.492414 2.423269 2.513288 5.171413 3.775791 2.962660 0.000000 3.650962 2.906300 3.689305 5.325735 6.461971 2.427506 1.409978 1.385936 2.810279 4.930136 0.000000 2.703741 3.658520 3.719272 4.426896 6.170536 2.426542 1.404602 2.809877 1.389833 4.347390 2.433450 0.000000 1.382364 1.212509 5.675620 6.544813 8.253780 4.277422 1.470773 3.755574 3.785202 6.620302 2.474537 2.514287 0.000000 7.499111 8.011987 2.490825 1.420686 1.292015 3.291472 5.716842 4.393957 3.671752 1.531441 5.484023 4.932802 7.106685 0.000000 1.462180 2.699445 7.787348 8.134985 10.149837 6.407205 3.713381 6.124006 5.550372 8.502585 4.898986 4.161640 2.433954 8.928351 0.000000 2.435845 3.149416 8.360741 9.142996 11.017072 7.008541 4.361708 6.665329 6.211371 9.155951 5.432489 4.864812 3.110134 9.788294 1.514735 0.000000 7.003073 6.850457 1.021205 3.724025 3.280342 2.081244 4.754280 2.580704 3.360181 2.106368 3.960243 4.505661 6.194826 2.812484 8.434767 8.998731 0.000000 5.745909 4.957398 2.649747 5.008704 5.306358 2.182294 3.412462 1.087035 3.440990 4.088295 2.145994 3.896871 4.619904 4.653010 7.038288 7.526661 2.372335 0.000000 4.721019 5.780875 2.720522 3.089107 4.654815 2.179201 3.410047 3.442728 1.087518 2.655943 3.897302 2.148137 4.660118 3.385908 6.134754 6.795065 3.723465 4.346737 0.000000 8.029997 8.465676 2.109595 3.398490 2.530378 3.380437 6.113244 4.529386 3.941987 1.122191 5.769304 5.327583 7.572412 2.173949 9.487718 10.049984 2.407873 4.660063 3.595241 0.000000 6.645370 7.454744 2.146725 2.665836 3.235016 2.732719 5.038296 4.136959 2.637727 1.115422 5.089380 3.981340 6.422122 2.188567 8.078253 8.696755 3.018284 4.674304 1.969173 1.785755 0.000000 4.012792 2.600943 4.576889 6.266390 7.289110 3.427139 2.164812 2.158683 3.905661 5.896078 1.095573 3.420147 2.661828 6.400083 5.038921 5.477097 4.672552 2.483275 4.992591 6.681905 6.135779 0.000000 2.337009 3.944862 4.616122 4.869303 6.823904 3.423432 2.161785 3.904920 2.159249 5.013482 3.421999 1.095186 2.732583 5.545179 3.686754 4.435476 5.475998 4.991876 2.480618 5.991530 4.447735 4.316465 0.000000 1.991279 3.708261 8.166261 8.149311 10.303446 6.827290 4.321203 6.739441 5.803072 8.710849 5.618471 4.458744 3.246986 9.058505 1.104872 2.200024 8.890479 7.715932 6.221838 9.719055 8.188751 5.895842 3.753369 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85935 0.94376 0.88845 1.08279 1.13681 1.22771 0.28091 0.30380 0.43632 1.13242 0.85925 0.96905 0.83721 1.18985 1.16080 1.06810 0.32102 0.31328 0.38696 1.15914 0.83115 0.81831 0.76213 0.94597 0.98253 1.17557 0.09407 0.15912 0.44983 1.15922 0.83118 0.83261 0.74244 0.99927 1.16226 0.95598 0.23524 0.51104 0.16571 1.15969 0.83052 0.88107 0.74396 0.95472 0.92021 1.08448 0.19353 0.33273 0.23293 1.17443 0.81405 0.77192 0.29935 0.84056 0.94679 0.77870 -0.04852 -0.18748 0.13714 1.17424 0.81392 0.74873 0.44481 0.88596 0.92219 0.84225 -0.03871 -0.22032 0.20158 1.17429 0.81410 0.74487 0.54048 0.91820 0.90932 0.82429 0.11530 0.13438 0.25633 1.17425 0.81410 0.74273 0.50973 0.92583 0.90600 0.83222 0.09162 0.10996 0.26318 1.17429 0.81422 0.73103 0.68211 0.88068 0.87168 0.89393 0.14015 0.14165 0.16124 1.17439 0.81397 0.75531 0.55130 0.92653 0.93589 0.75262 0.09438 0.14215 0.20327 1.17439 0.81393 0.75279 0.57899 0.91842 0.94213 0.75431 0.05548 0.16427 0.21886 1.17451 0.81381 0.80407 0.19349 0.92889 0.80432 0.76345 0.07783 0.10488 0.15675 1.17457 0.81419 0.78493 0.25700 0.86435 0.77507 0.85903 0.06346 0.17417 0.10938 1.17442 0.81419 0.75227 0.58739 0.70148 0.97130 0.91406 0.04539 0.17448 0.11948 1.17420 0.81438 0.72815 0.66780 0.90822 0.94085 0.88525 0.18591 0.23518 0.14836 0.49773 0.20536 0.51843 0.24794 0.51971 0.23380 0.50186 0.23492 0.50933 0.26999 0.51142 0.22240 0.51127 0.21459 0.51611 0.27032 0.51119 0.26335 0.51163 0.26882 0.50857 0.23248 0.51087 0.26235 0.50315 0.19741 0.49802 0.17478 0.51092 0.26648 0.9191 -1.3194 1.7296 2.3616 -103.3519 -91.7876 -88.8981 9.9866 5.0224 -2.0745 -8.6727 2.8916 5.7811 9.9866 5.0224 -2.0745 -150.2368 38.2415 14.5152 -2.3086 -27.1600 50.0800 18.6763 14.0872 -14.0853 11.1157 -6856.9502 -620.9459 -458.4638 36.4873 326.1740 -130.2768 78.9124 185.2149 93.7618 -1203.3610 -961.9025 -187.3336 41.7506 10.5382 -32.2168 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 0 206.13659999999993 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338056 0.000000 6.436077 6.514744 0.000000 7.406827 7.940097 2.785192 0.000000 7.931713 8.941578 3.686451 2.441288 0.000000 5.060846 5.143837 1.402508 3.434732 4.359684 0.000000 2.395545 2.437804 4.254246 5.672276 6.521080 2.852040 0.000000 4.848765 4.295750 2.444563 4.537259 5.760586 1.428700 2.453318 0.000000 4.187145 4.895268 2.471238 3.648739 4.089819 1.427209 2.459103 2.459447 0.000000 7.151788 7.608834 1.466957 2.463047 2.431702 2.526581 5.223595 3.811142 2.969107 0.000000 3.706708 2.895696 3.727957 5.529583 6.686224 2.456631 1.422288 1.400708 2.829821 4.978052 0.000000 2.781725 3.716266 3.746037 4.834334 5.325138 2.454012 1.419779 2.821999 1.405458 4.371784 2.446548 0.000000 1.405257 1.260130 5.734673 7.023096 7.843155 4.332892 1.481528 3.790177 3.831704 6.684446 2.494498 2.547172 0.000000 7.390802 8.109911 2.535303 1.389449 1.313855 3.314138 5.707494 4.648605 3.358388 1.541363 5.673976 4.683932 7.101287 0.000000 1.491583 2.752492 7.911137 8.842846 9.362118 6.526212 3.770271 6.199463 5.678013 8.641956 4.948352 4.272737 2.458135 8.859055 0.000000 2.490415 3.317672 8.546830 9.803572 10.112825 7.178057 4.486480 6.808918 6.375041 9.253771 5.561989 5.015971 3.222348 9.655422 1.531992 0.000000 7.088476 6.863811 1.020323 3.398613 4.456755 2.068832 4.784945 2.585627 3.360188 2.135102 3.979277 4.519231 6.234839 3.286636 8.531558 9.116499 0.000000 5.826772 4.956611 2.672054 4.880590 6.273856 2.189169 3.446712 1.097553 3.454390 4.127170 2.168240 3.919544 4.662167 5.077881 7.112615 7.674823 2.374584 0.000000 4.818627 5.850589 2.727294 3.308423 3.198257 2.193149 3.445610 3.456544 1.094291 2.644206 3.924059 2.166577 4.711320 2.741373 6.279507 6.971501 3.727802 4.366550 0.000000 8.191801 8.514746 2.094150 2.988516 2.858343 3.389646 6.181518 4.503807 4.028807 1.104685 5.779417 5.421088 7.654498 2.145841 9.680063 10.243970 2.282624 4.586148 3.737212 0.000000 6.894017 7.555199 2.145977 3.309923 2.530249 2.787351 5.161197 4.111607 2.858188 1.105054 5.114697 4.179761 6.561193 2.140402 8.360960 8.841339 2.862337 4.579349 2.358547 1.776839 0.000000 4.049722 2.556438 4.617846 6.455418 7.740829 3.454998 2.169237 2.175998 3.924711 5.947774 1.095071 3.431867 2.670321 6.685225 5.054965 5.587651 4.695047 2.510338 5.018885 6.671655 6.124255 0.000000 2.417086 4.024128 4.637202 5.370453 5.559965 3.446849 2.170947 3.915579 2.170761 5.027350 3.434207 1.093642 2.765538 5.144854 3.823494 4.594398 5.485746 5.013119 2.494837 6.108925 4.697995 4.327794 0.000000 2.053575 3.747817 8.366251 8.998410 9.403751 7.020858 4.423342 6.868513 6.017343 8.965871 5.705926 4.645400 3.286024 9.016087 1.102184 2.197211 9.072418 7.838635 6.464777 10.039153 8.661883 5.931376 3.981338 0.000000 2.120399 2.428196 8.225523 9.141217 9.917654 6.830088 4.007719 6.316436 6.145743 9.090307 4.986855 4.762901 2.578323 9.303983 1.104412 2.187509 8.768113 7.134951 6.851645 10.109474 8.924645 4.893837 4.492015 1.810243 0.000000 3.444269 4.122085 9.638239 10.827613 11.141942 8.263259 5.533039 7.862368 7.450323 10.345406 6.581067 6.077676 4.198545 10.708147 2.172214 1.106168 10.204780 8.705756 8.025642 11.342790 9.931035 6.525739 5.606900 2.538411 2.551342 0.000000 2.796520 2.844342 8.318114 9.838699 10.250661 6.955736 4.283568 6.414819 6.345464 9.138755 5.138311 5.043317 3.033906 9.693588 2.179873 1.102645 8.782006 7.180106 7.060725 10.072074 8.757672 5.011053 4.847778 3.108432 2.509098 1.789751 0.000000 2.724914 4.003396 8.411512 9.675138 9.719309 7.098261 4.635135 6.913911 6.179748 8.969730 5.796333 4.893713 3.622745 9.381025 2.184601 1.103869 9.037991 7.833757 6.646962 9.954078 8.441477 5.988215 4.346103 2.552295 3.105651 1.790905 1.795811 0.000000 7.783040 8.438636 3.781596 1.017797 2.750515 4.294481 6.247450 5.345681 4.326629 3.417911 6.217962 5.375442 7.506249 2.105235 9.165600 10.225478 4.390589 5.725054 3.911231 3.907720 4.174074 7.126650 5.781114 9.218047 9.443805 11.209136 10.345422 10.114433 0.000000 7.086448 7.340085 2.327352 1.020955 3.313546 2.910858 5.170114 3.792582 3.433897 2.569988 4.831070 4.559292 6.532512 2.080542 8.516715 9.481218 2.793538 4.026285 3.411298 3.096202 3.523048 5.677251 5.257287 8.773522 8.719712 10.508858 9.428494 9.446083 1.758581 0.000000 8.348885 9.459729 4.495582 2.616299 1.040900 5.097022 7.087036 6.463489 4.738036 3.362762 7.324558 5.869742 8.346020 1.980122 9.736695 10.588465 5.261914 6.995115 3.832626 3.759437 3.551188 8.372899 6.004659 9.680934 10.272025 11.581526 10.805302 10.215660 2.518541 3.613492 0.000000 1.2422570 0.2010508 0.1839123 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= 184 184 184 184 184 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 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= 8001 NPrTT= 40851 LenC2= 6955 LenP2D= 22695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.582669217945 -741.568150904998 0.014518312947 -741.794532352910 -0.226381447912 -741.814063092156 -0.019530739246 -741.915102490999 -0.101039398843 -741.918593804279 -0.003491313280 -741.919260148335 -0.000666344056 -741.919438168997 -0.000178020663 -741.919452176062 -0.000014007064 -741.919499711022 -0.000047534961 -741.919499780634 -0.000000069611 -741.919500004658 -0.000000224025 -741.919500133092 -0.000000128434 -741.919500161673 -0.000000028581 -741.919500163485 -0.000000001812 -741.919500163528 -0.000000000043 -741.919500163576 -0.000000000048 -741.919500163583 -0.000000000007 -741.919500164 18 7.389381009738e+02 -3.814937886599e+03 1.292148461132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61601827e-01 -5.19110032e-01 6.80463304e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012336059 -0.017470121 0.002391983 -0.039850001 0.059402688 -0.004287424 -0.001211318 -0.009363464 0.007753953 0.002069491 0.008645953 -0.012575358 0.012465140 0.007928278 -0.024820817 0.015262689 0.008927951 -0.010727924 -0.007948400 0.004034480 0.000285811 0.001020997 -0.000938971 -0.000526942 0.004028517 -0.002519683 -0.000043928 0.007377456 -0.004851955 -0.014854863 -0.006411980 0.008574536 0.000431030 -0.004492854 -0.010433249 0.004570919 0.034422993 -0.040489164 0.002146464 -0.008668375 -0.016620033 0.011917722 0.001349916 -0.004739469 0.007838262 -0.006547537 0.003227050 -0.007745825 -0.001510167 0.001375964 -0.001286595 0.003922691 0.004645596 -0.002180090 0.001141166 -0.004198932 0.000082691 -0.005917748 0.001305260 0.012560710 0.001058414 0.008726580 0.000180971 -0.000782990 -0.000707521 0.000536328 0.000141958 0.001656327 -0.000349561 -0.007261300 0.001469432 0.000842390 -0.002843881 -0.001055015 0.000157355 -0.005644174 -0.002034027 0.002913308 -0.000018849 0.002204066 0.000750153 0.002600605 -0.004916369 -0.000509149 0.007973097 0.002166195 0.010530903 -0.010656326 -0.005443173 -0.004768064 0.002594714 0.001490790 0.018785585 0.059402688 0.011654133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.935288315871 -741.935344197779 -0.000055881908 -741.935341744567 0.000002453211 -741.935421165884 -0.000079421317 -741.935421265589 -0.000000099705 -741.935421283730 -0.000000018141 -741.935421391829 -0.000000108098 -741.935421396174 -0.000000004345 -741.935421396936 -0.000000000761 -741.935421397129 -0.000000000193 -741.935421397100 0.000000000028 -741.935421397 11 7.383146656319e+02 -3.794067555245e+03 1.282261782068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 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 -18.790200 -18.742871 -14.035112 -14.018882 -13.965955 -10.013835 -9.980131 -9.962219 -9.949689 -9.946918 -9.912628 -9.911608 -9.911081 -9.910930 -9.906436 -9.885717 -0.988902 -0.911928 -0.885022 -0.857057 -0.778284 -0.776631 -0.706734 -0.684806 -0.682495 -0.649592 -0.592846 -0.568665 -0.552448 -0.530809 -0.498514 -0.493558 -0.489038 -0.480384 -0.462420 -0.429463 -0.414412 -0.400822 -0.398411 -0.394561 -0.384945 -0.380528 -0.376465 -0.365144 -0.352799 -0.343614 -0.340046 -0.331214 -0.314642 -0.308723 -0.304115 -0.281493 -0.270401 -0.242830 -0.231270 -0.215480 -0.208907 -0.205380 -0.187511 -0.068930 -0.041239 -0.010692 0.017839 0.041139 0.055135 0.063139 0.090867 0.102906 0.103650 0.107076 0.112244 0.114531 0.118166 0.138659 0.144955 0.153855 0.157539 0.162903 0.167968 0.174758 0.176020 0.188683 0.196154 0.204187 0.210676 0.213121 0.218762 0.226061 0.252331 0.254602 0.262627 0.279762 0.282666 0.285693 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15.954591 15.954779 15.954402 15.956885 2.473797 2.802365 1.795175 1.924781 2.025057 1.562127 1.614169 1.563942 1.614843 1.629128 1.667154 1.455751 1.587268 1.578277 1.517173 1.345866 1.373040 1.430772 1.507044 1.458130 1.383318 1.302548 1.520375 1.355543 1.343562 1.604364 1.559559 1.372825 1.315686 1.513888 1.265186 1.304198 1.423139 1.344120 1.385885 1.925589 1.432040 2.203944 1.272927 2.440860 1.769560 1.681170 1.618366 1.890132 1.386134 1.819694 1.946656 1.302708 1.301305 2.134264 1.417667 1.174474 1.373726 1.293869 1.175413 1.455337 1.556539 1.583124 1.201763 1.525023 1.454663 1.133726 1.116260 1.275608 1.594074 1.512793 1.488572 1.371695 1.302840 1.682368 1.454528 1.841072 1.595344 1.166186 1.356583 1.470174 1.451564 1.949433 1.459431 1.662800 1.697229 1.578082 1.742947 1.642489 1.403567 1.427573 1.725953 1.654703 1.545039 1.662805 1.787987 1.973303 1.845788 2.258578 1.967090 2.140598 2.393181 1.957387 1.944748 2.183129 1.903729 2.457575 2.084774 2.010585 2.146962 2.019335 2.286230 2.180984 2.464298 2.433895 2.309050 2.138596 3.171612 2.590637 2.309024 2.069852 2.050340 2.234532 2.593157 2.712412 2.490241 2.729001 2.847878 2.700612 2.453257 2.660512 2.753603 2.861540 2.915159 2.828918 2.948275 2.830701 3.028147 2.925614 2.922632 2.971869 2.893342 2.728134 2.718482 3.068034 2.556808 2.569890 2.673447 2.824418 2.800480 2.830361 2.580062 2.893760 2.877927 2.798454 2.970406 3.173745 2.851569 3.608624 3.216084 3.887738 5.046627 5.365174 57.411101 57.409640 57.409690 57.406558 57.407028 57.390916 57.394340 57.380709 57.391843 57.399617 57.382007 80.073694 80.070286 80.067457 105.848747 105.840152 7.383146656319D+02 PT4418.300S 2018-04-12T14:37:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.292220 -0.237942 -0.377810 -0.594955 -0.333849 0.473054 0.225343 -0.431546 -0.369631 -0.490975 -0.349816 -0.373559 0.177997 0.123856 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85929 0.94837 0.90324 1.07373 1.11405 1.22721 0.29043 0.30585 0.43914 1.13252 0.85918 0.97263 0.85889 1.18125 1.13661 1.06094 0.33435 0.33735 0.39911 1.15909 0.83122 0.81041 0.75297 0.96030 0.98788 1.16993 0.12553 0.19059 0.44928 1.15911 0.83134 0.82145 0.71920 1.15010 1.01734 0.97559 0.48175 0.26387 0.19634 1.15981 0.83040 0.88581 0.78444 0.92123 0.96953 1.02832 0.30108 0.25251 0.21182 1.17445 0.81409 0.77084 0.30970 0.83161 0.93329 0.79142 -0.07365 -0.15598 0.15036 1.17429 0.81395 0.74854 0.46392 0.88093 0.91149 0.83637 -0.07545 -0.17762 0.19162 1.17431 0.81412 0.74354 0.54658 0.91270 0.89986 0.82430 0.10154 0.15086 0.25890 1.17431 0.81410 0.74624 0.53473 0.92837 0.89786 0.81265 0.07036 0.12123 0.23372 1.17429 0.81422 0.73503 0.64269 0.86967 0.87607 0.90617 0.14659 0.16550 0.14375 1.17441 0.81400 0.75554 0.55556 0.93039 0.91776 0.75378 0.09562 0.14018 0.19929 1.17441 0.81395 0.75320 0.58682 0.91611 0.92851 0.75621 0.04259 0.16422 0.22147 1.17462 0.81384 0.80294 0.24283 0.92055 0.78433 0.74341 0.07319 0.09820 0.16690 1.17456 0.81421 0.78540 0.24519 0.78647 0.85703 0.85550 0.17585 0.05886 0.12662 1.17444 0.81420 0.75054 0.60101 0.68601 0.97108 0.91579 0.05463 0.15993 0.12874 1.17423 0.81440 0.72806 0.67299 0.90369 0.92986 0.88302 0.18369 0.22526 0.15196 0.49872 0.20572 0.51506 0.26276 0.51385 0.22334 0.51081 0.24018 0.50743 0.23043 0.51077 0.22175 0.51205 0.21918 0.51649 0.26566 0.51023 0.25763 0.50751 0.27897 0.50825 0.23955 0.50879 0.26622 0.49330 0.19135 0.48580 0.17768 0.50491 0.28433 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293714 -0.272825 -0.437214 -0.616076 -0.344953 0.453883 0.231953 -0.426718 -0.333568 -0.473992 -0.336539 -0.357482 0.179206 0.120308 -0.256377 -0.667153 0.295558 0.222179 0.262811 0.249009 0.262136 0.267473 0.268770 0.217850 0.232138 0.213520 0.252199 0.224988 0.315353 0.336521 0.210756 0.00000 9.97056441e-01 6.30904443e-01 4.67854030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5343 1.6036 1.1892 3.2262 -91.4641 -95.1945 -86.8236 23.5189 2.9796 -6.4377 -0.3034 -4.0337 4.3371 23.5189 2.9796 -6.4377 -59.3716 65.6834 1.4620 -18.2218 23.2247 44.6901 30.8409 13.2535 -6.1871 -13.5884 -6288.8283 -872.5731 -391.7971 357.8138 182.6317 -11.3516 72.8572 147.4549 105.1394 -1289.9878 -913.8500 -193.5359 -90.2448 42.9573 -42.6562 0 -741.9354214 9.75E-9 1.403E-5 -0.2255335,-2.9989928,3.2245263,17.4857135,2.2152959,-4.7862945 C01 [X(C11H15N3O2)] 0.9970564 0.6309044 0.467854 @ -0.000022614 -0.000027396 0.000025879 -0.000007756 0.000002986 0.000011595 -0.000024282 -0.000002141 0.000016109 0.000006355 0.000007256 0.000017158 0.000000672 -0.000009736 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206.13659999999993 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000290247 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28086.inp" -scrdir="/scratch/" chk=000290247-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 000290247 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000119 0.000043 0.108195 0.030947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.5557025707 190 444 190 59 59 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 0 206.13659999999993 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338057 0.000000 6.436076 6.514745 0.000000 7.406826 7.940097 2.785192 0.000000 7.931713 8.941578 3.686451 2.441287 0.000000 5.060845 5.143837 1.402508 3.434732 4.359684 0.000000 2.395544 2.437804 4.254246 5.672275 6.521080 2.852040 0.000000 4.848765 4.295750 2.444563 4.537259 5.760585 1.428700 2.453318 0.000000 4.187145 4.895268 2.471238 3.648738 4.089819 1.427209 2.459103 2.459447 0.000000 7.151788 7.608834 1.466957 2.463047 2.431702 2.526581 5.223594 3.811142 2.969107 0.000000 3.706707 2.895696 3.727957 5.529583 6.686223 2.456631 1.422288 1.400708 2.829821 4.978052 0.000000 2.781725 3.716267 3.746037 4.834333 5.325137 2.454012 1.419779 2.821999 1.405458 4.371783 2.446548 0.000000 1.405256 1.260131 5.734673 7.023096 7.843155 4.332892 1.481529 3.790177 3.831704 6.684445 2.494498 2.547172 0.000000 7.390802 8.109911 2.535303 1.389449 1.313855 3.314138 5.707493 4.648604 3.358388 1.541363 5.673976 4.683932 7.101287 0.000000 1.491583 2.752492 7.911136 8.842845 9.362117 6.526212 3.770271 6.199463 5.678013 8.641956 4.948351 4.272737 2.458134 8.859054 0.000000 2.490415 3.317673 8.546830 9.803572 10.112825 7.178057 4.486480 6.808918 6.375041 9.253770 5.561989 5.015971 3.222348 9.655422 1.531992 0.000000 7.088475 6.863811 1.020322 3.398613 4.456755 2.068831 4.784945 2.585627 3.360187 2.135102 3.979277 4.519231 6.234839 3.286636 8.531557 9.116499 0.000000 5.826772 4.956611 2.672055 4.880590 6.273856 2.189169 3.446712 1.097553 3.454390 4.127170 2.168240 3.919544 4.662167 5.077881 7.112614 7.674823 2.374584 0.000000 4.818627 5.850590 2.727294 3.308422 3.198257 2.193149 3.445610 3.456544 1.094291 2.644206 3.924059 2.166577 4.711320 2.741373 6.279507 6.971502 3.727801 4.366550 0.000000 8.191800 8.514746 2.094150 2.988516 2.858343 3.389646 6.181518 4.503807 4.028806 1.104685 5.779417 5.421087 7.654498 2.145841 9.680063 10.243970 2.282624 4.586148 3.737211 0.000000 6.894017 7.555199 2.145977 3.309923 2.530250 2.787351 5.161197 4.111607 2.858188 1.105054 5.114697 4.179760 6.561193 2.140403 8.360959 8.841339 2.862337 4.579349 2.358546 1.776839 0.000000 4.049721 2.556439 4.617846 6.455417 7.740828 3.454997 2.169237 2.175997 3.924711 5.947773 1.095070 3.431867 2.670322 6.685224 5.054965 5.587651 4.695046 2.510337 5.018885 6.671655 6.124255 0.000000 2.417085 4.024129 4.637201 5.370453 5.559964 3.446849 2.170947 3.915579 2.170761 5.027350 3.434207 1.093641 2.765538 5.144854 3.823494 4.594398 5.485745 5.013119 2.494836 6.108924 4.697995 4.327794 0.000000 2.053575 3.747817 8.366251 8.998410 9.403751 7.020858 4.423341 6.868513 6.017343 8.965870 5.705926 4.645400 3.286024 9.016087 1.102184 2.197211 9.072417 7.838635 6.464778 10.039153 8.661883 5.931376 3.981339 0.000000 2.120399 2.428196 8.225523 9.141216 9.917653 6.830088 4.007718 6.316435 6.145743 9.090306 4.986854 4.762901 2.578323 9.303983 1.104412 2.187509 8.768112 7.134951 6.851645 10.109474 8.924645 4.893837 4.492015 1.810243 0.000000 3.444269 4.122085 9.638239 10.827613 11.141941 8.263259 5.533039 7.862368 7.450323 10.345405 6.581066 6.077676 4.198544 10.708147 2.172214 1.106168 10.204779 8.705756 8.025642 11.342790 9.931034 6.525739 5.606901 2.538411 2.551342 0.000000 2.796521 2.844342 8.318114 9.838699 10.250661 6.955736 4.283568 6.414819 6.345464 9.138755 5.138311 5.043318 3.033906 9.693589 2.179873 1.102645 8.782006 7.180106 7.060726 10.072074 8.757672 5.011053 4.847778 3.108431 2.509099 1.789750 0.000000 2.724914 4.003396 8.411512 9.675138 9.719309 7.098261 4.635135 6.913911 6.179749 8.969730 5.796333 4.893713 3.622745 9.381025 2.184601 1.103869 9.037990 7.833757 6.646962 9.954078 8.441477 5.988215 4.346103 2.552295 3.105651 1.790904 1.795811 0.000000 7.783040 8.438637 3.781595 1.017796 2.750515 4.294481 6.247450 5.345681 4.326629 3.417911 6.217962 5.375442 7.506249 2.105235 9.165600 10.225478 4.390588 5.725053 3.911231 3.907719 4.174074 7.126649 5.781113 9.218048 9.443805 11.209135 10.345422 10.114433 0.000000 7.086448 7.340085 2.327352 1.020954 3.313545 2.910858 5.170114 3.792582 3.433897 2.569988 4.831070 4.559292 6.532513 2.080542 8.516714 9.481219 2.793538 4.026286 3.411298 3.096201 3.523048 5.677251 5.257287 8.773522 8.719712 10.508858 9.428495 9.446083 1.758580 0.000000 8.348885 9.459730 4.495582 2.616299 1.040900 5.097022 7.087036 6.463490 4.738037 3.362762 7.324558 5.869742 8.346021 1.980122 9.736695 10.588465 5.261914 6.995116 3.832626 3.759437 3.551188 8.372899 6.004659 9.680935 10.272025 11.581526 10.805303 10.215661 2.518541 3.613491 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:16,15,11,12,8,9,10,7,6,14,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;;s6;s6;s3;s7s8;s7s9;s1s2s7;s4s5s10;s1;s15;s3;s8;s9;s10;s10;s11;s12;s15;s15;s16;s16;s16;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2422570 0.2010508 0.1839123 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= 8001 NPrTT= 40851 LenC2= 6955 LenP2D= 22695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.599004063625 -741.531063644834 0.067940418792 -741.786149772296 -0.255086127462 -741.798859056979 -0.012709284683 -741.924414340572 -0.125555283593 -741.932691875172 -0.008277534600 -741.934964772700 -0.002272897528 -741.935259549638 -0.000294776938 -741.935286551089 -0.000027001450 -741.935391942420 -0.000105391331 -741.935390666698 0.000001275721 -741.935392413537 -0.000001746839 -741.935392383928 0.000000029609 -741.935392436887 -0.000000052959 -741.935392441935 -0.000000005048 -741.935392442178 -0.000000000243 -741.935392442201 -0.000000000023 -741.935392442225 -0.000000000024 -741.935392442 18 7.383148911025e+02 -3.794068039934e+03 1.282262053819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 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= 8.05D-15 1.04D-09 XBig12= 5.53D+02 1.97D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.83D+02 2.63D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 4.85D-01 5.57D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.79D-04 9.97D-04. 60 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 2.33D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 3.20D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 8.68D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.456 -0.209 147.967 -13.282 5.811 95.155 400.654 -10.597 308.770 -43.415 28.826 156.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.500S 2018-04-12T14:44:10.000+02:00 -18.79020 -18.74287 -14.03510 -14.01888 -13.96595 -10.01383 -9.98013 -9.96221 -9.94968 -9.94692 -9.91262 -9.91160 -9.91107 -9.91092 -9.90643 -9.88572 -0.98890 -0.91193 -0.88502 -0.85705 -0.77828 -0.77663 -0.70673 -0.68481 -0.68249 -0.64959 -0.59285 -0.56866 -0.55245 -0.53081 -0.49851 -0.49355 -0.48903 -0.48038 -0.46242 -0.42946 -0.41441 -0.40082 -0.39841 -0.39456 -0.38494 -0.38053 -0.37647 -0.36514 -0.35280 -0.34361 -0.34005 -0.33121 -0.31464 -0.30872 -0.30411 -0.28149 -0.27040 -0.24283 -0.23127 -0.21548 -0.20891 -0.20538 -0.18751 -0.06893 -0.04124 -0.01069 0.01784 0.04114 0.05514 0.06314 0.09087 0.10290 0.10365 0.10708 0.11224 0.11453 0.11817 0.13866 0.14492 0.15386 0.15755 0.16291 0.16797 0.17476 0.17602 0.18869 0.19616 0.20419 0.21069 0.21313 0.21877 0.22606 0.25232 0.25463 0.26265 0.27978 0.28267 0.28569 0.29326 0.30103 0.30452 0.31791 0.32239 0.32998 0.33205 0.33559 0.35198 0.35603 0.36385 0.36783 0.36943 0.38635 0.39075 0.40103 0.41186 0.41768 0.42532 0.43066 0.43885 0.44579 0.45684 0.47143 0.47942 0.48691 0.49697 0.52210 0.53056 0.53245 0.54559 0.57112 0.59166 0.60549 0.63014 0.63595 0.64634 0.66192 0.68300 0.70236 0.71475 0.73566 0.77648 0.78353 0.81420 0.82583 0.83889 0.85556 0.85824 0.87520 0.89493 0.91949 0.93356 0.93868 0.94580 0.95707 0.96978 0.98484 0.99593 1.03524 1.04522 1.05418 1.08928 1.09535 1.10742 1.11125 1.13313 1.14967 1.18989 1.19554 1.26254 1.27848 1.28915 1.34935 1.37290 1.45987 1.49285 1.54234 1.69219 1.76969 22.27392 22.43176 22.49804 22.49938 22.57356 22.58161 22.59461 22.62131 22.67015 22.72866 22.78235 31.43919 31.52061 31.54715 41.53017 41.57322 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293726 -0.272820 -0.437162 -0.616049 -0.345000 0.453926 0.232020 -0.426853 -0.333447 -0.474125 -0.336577 -0.357549 0.179227 0.120393 -0.256392 -0.667153 0.295563 0.222192 0.262802 0.249024 0.262147 0.267478 0.268777 0.217854 0.232149 0.213527 0.252196 0.224991 0.315350 0.336482 0.210755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.293726 -0.272820 -0.141599 0.035782 -0.134244 0.453926 0.232020 -0.204661 -0.070646 0.037046 -0.069099 -0.088772 0.179227 0.120393 0.193611 0.023562 0.00000 1.01005088e+00 3.41327738e-01 6.88473999e-01 2.35456252e+02 -2.09123738e-01 1.47967353e+02 -1.32815007e+01 5.81098920e+00 9.51551025e+01 -6.7441 -3.3741 -0.0003 0.0003 0.0007 7.4981 35.7880 39.1269 44.4272 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 35.7811 39.1138 44.4167 61.3756 74.5076 95.0561 119.7475 123.1440 205.6648 229.9625 248.0331 283.1199 308.2545 324.3851 383.7745 415.0844 418.0456 451.1740 461.4879 469.6499 484.9091 514.7178 526.8383 570.7527 610.8260 616.9490 651.7048 679.1716 733.3162 754.2529 788.7582 815.4996 821.7291 831.0579 842.8124 847.6928 852.2066 977.5039 985.8881 990.4021 996.0722 1009.4615 1044.5702 1056.1711 1072.3924 1095.2496 1105.4431 1130.2469 1154.4210 1187.3208 1237.3595 1257.3428 1280.5669 1287.6422 1313.9499 1325.8177 1358.5094 1374.2017 1378.2533 1388.6381 1433.9741 1454.8371 1462.6244 1463.5042 1476.0362 1485.2548 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1.1472 1.1248 0.9996 1.5855 1.2021 0.5945 0.5618 0.5324 1.3194 0.8811 1.0794 0.7617 0.7962 1.5080 1.4060 1.5053 0.9757 2.8999 1.3179 1.5105 1.6749 1.0520 1.3089 0.9643 1.0425 2.6580 1.0779 1.6846 1.6867 1.5004 1.4167 3.3962 3.2131 1.4044 4.3675 1.3749 1.3200 1.5008 2.1701 1.3684 4.1036 7.3794 1.9741 12.9426 8.1610 7.7784 5.4632 5.6571 5.7137 6.1283 6.1577 6.2103 6.2271 6.3255 6.3672 6.4358 6.5141 7.0331 7.5736 8.0312 8.7156 1.5628 0.4376 6.4993 4.2466 0.5751 0.5154 0.1784 1.1209 4.5260 10.0902 0.6285 14.9382 24.0558 8.7187 4.6061 0.7974 2.0822 41.6486 128.8400 21.6968 19.0752 6.4441 53.8348 256.8240 1.0127 6.5602 9.7400 25.4420 13.7247 14.7490 1.6291 3.3470 66.1949 13.5149 17.7503 21.8111 49.1029 0.9877 0.6749 7.1987 2.2786 18.1012 138.2639 293.8308 105.2998 25.5352 7.1750 13.2216 60.0124 153.4335 13.0979 297.7847 2.3087 69.0390 106.8077 46.8729 13.8586 22.9536 85.9419 25.4358 0.9142 40.6650 15.0300 11.9627 53.7332 21.1873 179.8121 14.4660 134.1884 304.8461 240.3402 210.4064 26.0422 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