Gaussian 09 GINC-KIMIK2070 CBGUSER 000284713 EM64L-G09RevD.01 29-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 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25477.inp" -scrdir="/scratch/" chk=000284713.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 000284713 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 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 34 4 12 12 32 5 6 7 10 8 11 9 19 9 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 33 1.4034 1.0108 1.4295 1.2955 1.4534 1.0274 1.4159 1.4155 1.4018 1.4916 1.4011 1.494 1.3958 1.0884 1.3963 1.088 1.089 1.0965 1.1025 1.1019 1.1028 1.0974 1.0972 1.4891 1.4041 1.4038 1.397 1.0911 1.397 1.0938 1.3988 1.0888 1.3988 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 12 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 22 22 23 6 6 6 25 25 26 2 2 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 12 12 32 32 5 6 6 7 10 10 8 11 11 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 33 33 110.0856 124.5188 115.9973 107.5619 115.0521 120.777 118.3929 120.5048 118.9528 120.7287 120.3185 119.0824 120.6512 120.2662 120.5849 119.6488 119.7662 120.4842 119.7665 119.7482 120.3865 119.8131 119.8001 112.8897 111.3737 111.2071 107.2174 107.186 106.6409 110.7315 111.5754 112.6233 107.1497 107.0471 107.4358 123.4315 119.1891 117.1614 119.4516 120.4575 120.0772 119.7919 119.9231 120.2769 119.7547 119.8233 120.4197 120.1303 119.8383 120.0298 120.1811 119.7636 120.055 120.0611 119.9666 119.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 34 34 12 12 4 4 1 1 32 32 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 19 19 6 6 20 20 2 2 3 3 12 12 15 15 12 12 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 32 5 6 3 13 2 13 2 13 7 10 7 10 8 11 8 11 9 19 9 19 22 23 24 22 23 24 9 20 9 20 25 26 27 25 26 27 8 21 8 21 7 21 7 21 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 33 17 33 16 33 16 33 -49.5721 80.8555 79.1693 -107.3477 -6.1776 179.3449 164.0206 -21.3978 37.2571 -148.1613 173.9579 -6.0251 0.6126 -179.3704 -174.3158 5.8421 -0.8144 179.3435 -0.0996 -179.9496 179.8834 0.0334 173.0887 -66.2298 52.5679 -6.8941 113.7874 -127.4149 0.5061 -179.8705 -179.6512 -0.0278 -51.1693 68.0865 -170.9919 128.9905 -111.7537 9.1679 -0.2065 179.9751 179.6433 -0.175 -0.0006 179.8178 -179.624 0.1943 -42.2605 136.394 142.9185 -38.4269 179.395 0.43 0.7353 -178.2298 -179.2499 1.3081 -0.6038 179.9542 -0.4026 -179.9342 178.5588 -0.9728 0.1396 179.9553 179.5782 -0.6061 -0.0605 -179.8168 179.4702 -0.2861 0.1928 179.9491 -179.6224 0.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8926 LenP2D= 29229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.52D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00767 0.00857 0.00942 0.01302 0.01322 0.01479 0.01510 0.01709 0.01828 0.01845 0.02020 0.02069 0.02084 0.02099 0.02104 0.02105 0.02109 0.02113 0.02114 0.02119 0.02123 0.02141 0.02190 0.02288 0.03384 0.05109 0.07172 0.07185 0.07290 0.07351 0.14869 0.15704 0.15788 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16019 0.16033 0.16044 0.16364 0.19369 0.21918 0.22003 0.22091 0.22461 0.23463 0.23583 0.24877 0.24928 0.24947 0.25016 0.25117 0.26104 0.30141 0.31562 0.33047 0.33382 0.33436 0.33532 0.33941 0.34008 0.34029 0.34187 0.34394 0.34722 0.34864 0.34901 0.34925 0.34953 0.35008 0.35051 0.35235 0.38516 0.40796 0.41010 0.41497 0.41862 0.42504 0.43267 0.44708 0.45242 0.45294 0.45536 0.45745 0.45789 0.46010 0.46285 0.47077 0.49103 0.68030 RFO step: Lambda=-1.30844227D-07. 1 2 0.00110192 0.00000078 0.00000294 0.00000288 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 R34 R35 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 D67 D68 D69 D70 D71 D72 D73 D74 2.73785 1.89096 2.69937 2.48956 2.65389 1.93966 2.70684 2.70416 2.67520 2.86800 2.67322 2.86574 2.66915 2.07275 2.67006 2.07270 2.07019 2.08471 2.09217 2.09021 2.08990 2.09310 2.08534 2.82472 2.68405 2.68545 2.66304 2.06818 2.66903 2.06516 2.67557 2.07028 2.67164 2.07044 2.07081 1.86755 2.15165 2.16067 1.96398 2.07450 2.10242 2.06950 2.10654 2.06987 2.09927 2.11350 2.07336 2.09192 2.11789 2.11586 2.07367 2.09362 2.11351 2.07546 2.09419 2.08688 2.09791 2.09831 1.93741 1.95668 1.93253 1.88331 1.89311 1.85767 1.93092 1.95411 1.93954 1.85656 1.89849 1.88118 2.11181 2.08706 2.08387 2.05884 2.14087 2.08262 2.10239 2.06302 2.11764 2.09397 2.09324 2.09591 2.09613 2.09132 2.09574 2.10253 2.08641 2.09425 2.08865 2.09739 2.09713 -1.07020 1.63540 1.36209 -1.88312 -0.02465 -3.13360 2.79813 -0.37605 0.11817 -3.05601 3.05998 -0.04651 0.02421 -3.08228 -3.06494 0.07195 -0.02721 3.10968 -0.00430 -3.13683 3.10189 -0.03064 3.03571 -1.13979 0.93196 -0.06989 2.03779 -2.17364 0.01037 -3.13795 -3.12645 0.00842 -0.90447 1.16315 -3.01535 2.23230 -1.98327 0.12141 -0.01225 -3.13961 3.12018 -0.00718 0.00915 3.13651 -3.12565 0.00171 -0.42901 2.66776 2.74470 -0.44171 3.11079 -0.01345 0.01247 -3.11176 -3.10078 0.02869 -0.00460 3.12487 -0.00842 3.13700 3.11527 -0.02250 -0.00734 3.13122 -3.13679 0.00177 -0.00357 -3.13950 3.13419 -0.00174 0.01146 -3.13580 -3.12709 0.00883 0.00017 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 0.00004 -0.00007 -0.00007 -0.00016 -0.00002 -0.00005 -0.00002 0.00016 0.00003 0.00009 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 0.00006 -0.00011 0.00006 0.00007 0.00001 -0.00006 -0.00005 -0.00005 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00010 0.00012 -0.00010 0.00067 -0.00019 0.00016 0.00003 0.00003 -0.00012 0.00009 -0.00006 0.00000 0.00006 -0.00004 0.00006 -0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00011 -0.00021 -0.00004 0.00015 0.00003 -0.00011 0.00000 -0.00001 0.00003 0.00008 0.00002 0.00019 -0.00004 -0.00015 0.00019 -0.00024 0.00004 -0.00001 0.00007 -0.00006 0.00000 -0.00007 0.00008 -0.00004 0.00003 0.00001 -0.00005 0.00013 -0.00008 0.00007 0.00002 -0.00009 -0.00223 -0.00019 0.00122 0.00117 -0.00015 -0.00027 0.00108 0.00120 -0.00088 -0.00076 0.00001 0.00006 0.00006 0.00010 0.00004 -0.00013 -0.00002 -0.00019 -0.00005 -0.00003 -0.00009 -0.00008 0.00040 0.00040 0.00038 0.00044 0.00044 0.00042 -0.00003 0.00002 0.00015 0.00019 -0.00054 -0.00058 -0.00056 -0.00072 -0.00076 -0.00074 0.00000 -0.00009 -0.00001 -0.00011 0.00004 0.00013 -0.00001 0.00008 -0.00063 -0.00077 -0.00075 -0.00089 -0.00016 -0.00014 -0.00002 0.00001 0.00020 0.00041 0.00006 0.00027 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00005 -0.00024 -0.00026 0.00008 -0.00004 0.00006 -0.00006 -0.00004 0.00008 -0.00001 0.00010 0.00024 -0.00001 0.00004 0.00004 -0.00017 -0.00004 -0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00012 -0.00007 0.00004 0.00004 -0.00002 -0.00003 0.00001 -0.00006 0.00000 0.00004 0.00000 0.00000 -0.00012 -0.00014 0.00010 -0.00012 0.00032 -0.00007 0.00010 0.00001 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00016 -0.00004 0.00020 -0.00003 0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00004 0.00076 0.00016 0.00066 0.00015 0.00003 0.00041 0.00052 -0.00033 -0.00022 0.00029 0.00020 -0.00023 -0.00032 -0.00026 -0.00020 0.00024 0.00030 0.00005 0.00002 0.00014 0.00012 0.00041 0.00040 0.00040 0.00031 0.00030 0.00030 -0.00007 -0.00006 -0.00013 -0.00012 -0.00085 -0.00085 -0.00079 -0.00079 -0.00079 -0.00073 0.00013 0.00001 0.00015 0.00003 -0.00011 0.00000 -0.00012 -0.00001 -0.00016 -0.00019 -0.00028 -0.00031 -0.00015 -0.00005 -0.00012 -0.00002 0.00013 -0.00005 0.00010 -0.00008 0.00012 0.00008 0.00002 -0.00002 -0.00009 -0.00011 0.00010 0.00008 -0.00010 0.00004 -0.00006 0.00008 0.00009 -0.00005 0.00011 -0.00004 0.00035 -0.00003 0.00008 -0.00003 -0.00024 -0.00020 -0.00006 -0.00009 -0.00004 0.00019 0.00002 0.00008 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00006 -0.00005 0.00019 -0.00018 0.00009 0.00011 -0.00001 -0.00009 -0.00004 -0.00011 -0.00002 0.00007 -0.00002 0.00001 -0.00012 -0.00024 0.00024 -0.00020 0.00101 -0.00026 0.00026 0.00004 0.00005 -0.00018 0.00013 -0.00005 0.00001 0.00004 -0.00008 0.00010 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00014 -0.00020 -0.00008 0.00014 0.00001 -0.00011 -0.00002 0.00001 0.00004 0.00002 0.00007 0.00003 -0.00008 0.00005 0.00016 -0.00019 0.00002 0.00001 0.00009 -0.00011 -0.00001 -0.00011 0.00012 -0.00004 0.00002 0.00002 -0.00003 0.00018 -0.00014 0.00005 0.00005 -0.00010 -0.00226 0.00056 0.00138 0.00183 0.00000 -0.00024 0.00149 0.00173 -0.00121 -0.00097 0.00031 0.00025 -0.00017 -0.00023 -0.00022 -0.00033 0.00022 0.00011 0.00000 -0.00001 0.00004 0.00004 0.00081 0.00080 0.00077 0.00076 0.00075 0.00072 -0.00010 -0.00004 0.00002 0.00007 -0.00140 -0.00143 -0.00135 -0.00151 -0.00155 -0.00146 0.00013 -0.00007 0.00013 -0.00007 -0.00008 0.00013 -0.00013 0.00007 -0.00079 -0.00096 -0.00103 -0.00120 -0.00031 -0.00019 -0.00014 -0.00002 0.00033 0.00036 0.00016 0.00019 0.00008 0.00005 -0.00005 -0.00008 -0.00012 -0.00016 -0.00014 -0.00018 -0.00003 0.00000 0.00000 0.00002 0.00005 0.00002 0.00009 0.00006 2.73820 1.89093 2.69945 2.48954 2.65365 1.93945 2.70678 2.70407 2.67516 2.86819 2.67325 2.86582 2.66918 2.07273 2.67002 2.07269 2.07018 2.08466 2.09215 2.09016 2.08988 2.09304 2.08529 2.82491 2.68387 2.68555 2.66315 2.06818 2.66894 2.06512 2.67546 2.07026 2.67171 2.07043 2.07081 1.86744 2.15141 2.16091 1.96378 2.07551 2.10216 2.06975 2.10658 2.06992 2.09909 2.11363 2.07331 2.09193 2.11793 2.11578 2.07377 2.09360 2.11353 2.07546 2.09417 2.08691 2.09789 2.09830 1.93740 1.95682 1.93233 1.88323 1.89325 1.85769 1.93081 1.95409 1.93955 1.85661 1.89851 1.88125 2.11184 2.08698 2.08392 2.05900 2.14068 2.08264 2.10240 2.06312 2.11753 2.09396 2.09313 2.09603 2.09609 2.09134 2.09576 2.10249 2.08658 2.09411 2.08870 2.09744 2.09703 -1.07246 1.63596 1.36346 -1.88128 -0.02465 -3.13384 2.79962 -0.37432 0.11695 -3.05698 3.06028 -0.04626 0.02404 -3.08251 -3.06516 0.07162 -0.02699 3.10979 -0.00431 -3.13684 3.10193 -0.03060 3.03652 -1.13900 0.93273 -0.06913 2.03854 -2.17292 0.01027 -3.13799 -3.12643 0.00849 -0.90586 1.16172 -3.01670 2.23079 -1.98482 0.11995 -0.01212 -3.13968 3.12031 -0.00725 0.00907 3.13663 -3.12578 0.00178 -0.42980 2.66680 2.74367 -0.44291 3.11047 -0.01364 0.01233 -3.11178 -3.10045 0.02904 -0.00443 3.12506 -0.00834 3.13705 3.11522 -0.02257 -0.00746 3.13106 -3.13693 0.00159 -0.00360 -3.13950 3.13418 -0.00171 0.01151 -3.13578 -3.12700 0.00890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000020 0.004740 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772524e-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 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 34 4 12 12 32 5 6 7 10 8 11 9 19 9 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 33 1.4488 1.0007 1.4284 1.3174 1.4044 1.0264 1.4324 1.431 1.4157 1.5177 1.4146 1.5165 1.4125 1.0969 1.4129 1.0968 1.0955 1.1032 1.1071 1.1061 1.1059 1.1076 1.1035 1.4948 1.4203 1.4211 1.4092 1.0944 1.4124 1.0928 1.4158 1.0955 1.4138 1.0956 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 4 1 1 12 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 22 22 23 6 6 6 25 25 26 2 2 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 12 12 32 32 5 6 6 7 10 10 8 11 11 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 33 33 107.003 123.2802 123.7971 112.5279 118.86 120.4597 118.5733 120.6961 118.5948 120.2794 121.0945 118.7948 119.8582 121.3464 121.2298 118.8125 119.9557 121.0954 118.9153 119.9882 119.5696 120.2013 120.2241 111.0052 112.1095 110.7257 107.9057 108.4673 106.4368 110.6338 111.9622 111.1273 106.3733 108.7756 107.7838 120.9977 119.5795 119.3967 117.9629 122.6629 119.3251 120.4579 118.2024 121.3321 119.9755 119.9341 120.0867 120.0993 119.8235 120.0768 120.4658 119.5422 119.9917 119.6708 120.1717 120.1567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 34 34 12 12 4 4 1 1 32 32 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 19 19 6 6 20 20 2 2 3 3 12 12 15 15 12 12 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 32 5 6 3 13 2 13 2 13 7 10 7 10 8 11 8 11 9 19 9 19 22 23 24 22 23 24 9 20 9 20 25 26 27 25 26 27 8 21 8 21 7 21 7 21 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 33 17 33 16 33 16 -61.3179 93.7013 78.0418 -107.8946 -1.4123 -179.5418 160.3211 -21.5459 6.7705 -175.0966 175.3237 -2.665 1.387 -176.6016 -175.6081 4.1224 -1.559 178.1714 -0.2466 -179.7273 177.725 -1.7557 173.9332 -65.3054 53.3974 -4.0044 116.7569 -124.5402 0.5939 -179.7913 -179.1324 0.4824 -51.8222 66.6435 -172.7671 127.9012 -113.633 6.9563 -0.7019 -179.8863 178.773 -0.4115 0.5243 179.7086 -179.0864 0.0979 -24.5805 152.8514 157.2598 -25.3084 178.2349 -0.7707 0.7146 -178.291 -177.6616 1.6437 -0.2633 179.0419 -0.4822 179.7369 178.4919 -1.2891 -0.4206 179.4058 -179.7248 0.1016 -0.2047 -179.8799 179.5757 -0.0996 0.6565 -179.6682 -179.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622703 0.000000 1.403415 2.421939 0.000000 4.264498 1.429476 2.909424 0.000000 4.771175 2.473773 3.377645 1.415907 0.000000 5.055007 2.443668 3.841204 1.415532 2.458310 0.000000 5.874396 3.740974 4.525361 2.427206 1.401760 2.813061 0.000000 6.101680 3.721904 4.874447 2.427893 2.815325 1.401057 2.422699 0.000000 6.455172 4.222973 5.157286 2.797646 2.429882 2.428432 1.395816 1.396254 0.000000 4.648656 2.913019 3.369008 2.527438 1.491592 3.827403 2.510126 4.306897 3.795268 0.000000 5.228763 2.859996 4.269699 2.528247 3.829110 1.493993 4.307028 2.510968 3.796207 5.055147 0.000000 2.422864 1.295546 1.453445 2.412625 3.236157 3.395569 4.547950 4.660461 5.124377 3.316065 3.628383 0.000000 2.790713 2.403689 2.511193 3.762818 4.588884 4.661099 5.947135 6.001767 6.540980 4.430724 4.581652 1.489134 0.000000 3.954056 2.937834 3.711140 4.326035 5.376673 4.938399 6.678009 6.335687 7.082595 5.428334 4.489238 2.499030 1.404100 0.000000 2.814427 3.570533 2.981340 4.838435 5.395403 5.884278 6.774164 7.163294 7.542653 4.884441 5.931242 2.511436 1.403765 2.432628 0.000000 4.846435 4.292344 4.870826 5.699165 6.691658 6.316081 8.018952 7.712965 8.461338 6.596253 5.782687 3.782411 2.423316 1.397043 2.801787 0.000000 3.976181 4.745414 4.342807 6.095109 6.705705 7.077158 8.098040 8.403170 8.847974 6.156814 6.957645 3.790152 2.422505 2.800781 1.396969 2.423539 0.000000 4.856092 5.036713 5.125822 6.457471 7.267233 7.262078 8.648714 8.644180 9.255089 6.909477 6.896214 4.285889 2.796867 2.422887 2.423386 1.398833 1.398768 0.000000 6.506844 4.625463 5.199139 3.415725 2.158454 3.901392 1.088380 3.406105 2.154368 2.714720 5.395329 5.343244 6.707767 7.533303 7.391006 8.837731 8.716216 9.366193 0.000000 6.868162 4.598038 5.731938 3.416429 3.903281 2.158773 3.405562 1.088005 2.154259 5.394825 2.716328 5.512657 6.793660 6.989021 8.015808 8.340563 9.214654 9.358893 4.299147 0.000000 7.418565 5.311598 6.154936 3.886674 3.413888 3.412621 2.155406 2.155661 1.089028 4.664380 4.665430 6.200468 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13248 0.85926 0.96204 0.92692 1.12716 1.11328 1.15822 0.34521 0.35037 0.41685 1.15959 0.83046 0.86459 0.78052 0.94484 0.95383 1.06787 -0.08488 0.27727 0.27931 1.15951 0.83066 0.85830 0.78434 0.88227 1.21790 0.87797 0.08693 0.46126 0.11993 1.17432 0.81380 0.75451 0.42848 0.83105 0.94637 0.82347 0.02073 0.03460 0.22625 1.17435 0.81389 0.75518 0.37379 0.92398 0.90096 0.77802 -0.14644 -0.14182 0.20983 1.17434 0.81390 0.75581 0.36678 0.92335 0.89786 0.78261 -0.15604 -0.13587 0.21800 1.17436 0.81403 0.75208 0.53259 0.91931 0.93602 0.77586 0.09327 0.19036 0.25607 1.17436 0.81404 0.75168 0.53236 0.91992 0.93530 0.77740 0.09047 0.19188 0.25704 1.17436 0.81413 0.75365 0.50635 0.93979 0.91931 0.76973 0.15028 -0.03806 0.24436 1.17414 0.81426 0.72123 0.73441 0.93129 0.88942 0.93439 0.23744 0.18278 0.23658 1.17416 0.81428 0.72381 0.71837 0.93113 0.89127 0.92545 0.24690 0.18045 0.22909 1.17447 0.81392 0.77957 0.36683 0.93483 0.77829 0.82359 0.03986 0.18090 0.10612 1.17431 0.81385 0.75402 0.42379 0.89145 0.90098 0.83408 -0.11424 -0.11642 0.15850 1.17438 0.81397 0.75528 0.54457 0.93696 0.89473 0.78900 0.10830 0.18258 0.18716 1.17437 0.81396 0.75424 0.54057 0.91983 0.90038 0.80141 0.01789 0.20691 0.19873 1.17438 0.81412 0.75517 0.50881 0.91791 0.90043 0.80608 -0.01509 0.14016 0.22752 1.17438 0.81412 0.75540 0.51286 0.92777 0.89701 0.80018 0.06462 0.10978 0.18142 1.17440 0.81413 0.75782 0.51675 0.94071 0.88155 0.79343 0.14614 0.02238 0.18533 0.52029 0.24124 0.52070 0.24160 0.51997 0.25479 0.51483 0.25963 0.50881 0.23053 0.50838 0.24833 0.50746 0.24660 0.51416 0.26399 0.51443 0.25712 0.51467 0.22502 0.51289 0.20933 0.51871 0.24721 0.51857 0.24574 0.49790 0.19303 0.51871 0.24604 0.47813 0.17415 -1.4566 1.7581 1.4207 2.6890 -94.3507 -99.3121 -110.0514 -1.9827 3.0431 3.2371 6.8874 1.9260 -8.8133 -1.9827 3.0431 3.2371 -52.5434 5.1053 2.4870 2.5194 -1.6474 -8.5181 -10.7578 18.5076 -10.1427 6.7602 -4785.2533 -1130.0011 -633.0852 8.3291 103.9211 -10.8400 67.1300 38.6560 118.2279 -992.1805 -1054.4472 -305.0531 -5.7171 14.1106 -41.4961 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691906 0.000000 1.448807 2.369291 0.000000 4.229686 1.428443 2.824684 0.000000 4.712652 2.483279 3.314777 1.432396 0.000000 4.983671 2.458340 3.746457 1.430977 2.488405 0.000000 5.756738 3.760826 4.449658 2.448850 1.415652 2.840621 0.000000 5.974505 3.745244 4.772531 2.449265 2.843784 1.414610 2.441535 0.000000 6.316285 4.259820 5.071308 2.833977 2.464248 2.462126 1.412456 1.412933 0.000000 4.690182 2.923435 3.397534 2.558782 1.517679 3.876275 2.554725 4.360690 3.857446 0.000000 5.203077 2.871297 4.193132 2.551111 3.872329 1.516484 4.356910 2.555933 3.857294 5.107294 0.000000 2.516925 1.317419 1.404378 2.416882 3.233246 3.418246 4.550824 4.681061 5.147284 3.320787 3.662924 0.000000 2.982606 2.431896 2.503492 3.779055 4.591763 4.702817 5.960734 6.044557 6.582194 4.414337 4.632126 1.494779 0.000000 4.283578 2.859123 3.745045 4.270824 5.267870 4.974780 6.602693 6.375762 7.081933 5.232287 4.597127 2.498550 1.420338 0.000000 2.910972 3.696390 2.998427 4.939921 5.529094 5.955426 6.899624 7.238431 7.652443 5.065837 5.957457 2.558647 1.421080 2.452330 0.000000 5.219343 4.250124 4.935858 5.668137 6.611313 6.361693 7.966883 7.764880 8.478522 6.428337 5.881250 3.803328 2.456109 1.409221 2.830819 0.000000 4.172797 4.850440 4.398601 6.186331 6.819307 7.153992 8.213232 8.487113 8.959815 6.290502 6.995924 3.842184 2.453559 2.822430 1.412391 2.446448 0.000000 5.177813 5.079357 5.203305 6.497857 7.292196 7.333028 8.689725 8.722913 9.330833 6.892226 6.969086 4.332665 2.839263 2.447807 2.453252 1.415848 1.413771 0.000000 6.385061 4.645815 5.138972 3.440762 2.168834 3.937387 1.096851 3.436613 2.178370 2.749221 5.453569 5.342128 6.711538 7.427912 7.526613 8.754598 8.836871 9.392512 0.000000 6.728816 4.623255 5.628760 3.441132 3.940579 2.169002 3.436766 1.096825 2.179127 5.457295 2.754303 5.537677 6.842847 7.066293 8.071815 8.425518 9.285031 9.446710 4.344721 0.000000 7.259797 5.355055 6.072792 3.929474 3.454065 3.452468 2.179883 2.180559 1.095498 4.733256 4.735094 6.227548 7.671816 8.172862 8.721636 9.568670 10.040925 10.426082 2.511237 2.512609 0.000000 5.548351 4.006978 4.343897 3.474113 2.172705 4.656768 2.651664 4.866750 4.060327 1.103179 6.002462 4.405391 5.471337 6.298737 6.017319 7.453625 7.214224 7.863546 2.383913 5.943067 4.742976 0.000000 3.830829 3.006179 2.711443 2.929110 2.189502 4.286597 3.278123 4.906108 4.513000 1.107129 5.384853 2.934990 3.956071 5.011069 4.364500 6.153228 5.637271 6.424022 3.484536 5.986779 5.406110 1.787108 0.000000 5.077497 2.796445 3.778036 2.828135 2.171392 4.178509 3.306459 4.842411 4.507089 1.106089 5.234828 3.300756 4.114234 4.724204 4.812062 5.820067 5.886540 6.333678 3.563314 5.914220 5.420119 1.792617 1.772619 0.000000 5.509461 2.708202 4.467181 2.807259 4.170401 2.169058 4.846175 3.323809 4.522956 5.219777 1.105927 3.601446 4.298878 3.960433 5.696356 5.163108 6.587660 6.370301 5.918346 3.591832 5.442948 6.166957 5.544582 5.110896 0.000000 4.488618 2.978232 3.722109 2.927592 4.277911 2.186993 4.887272 3.258941 4.490719 5.392269 1.107620 3.366156 4.248772 4.341712 5.464711 5.586137 6.498783 6.554423 5.967235 3.463019 5.381024 6.348150 5.445431 5.585320 1.772148 0.000000 6.147226 3.954241 5.204007 3.468944 4.657520 2.173441 4.869697 2.659601 4.068321 6.004232 1.103516 4.758476 5.707015 5.590593 7.026863 6.814484 8.034907 7.948095 5.946464 2.397903 4.754469 6.818359 6.351142 6.172339 1.796227 1.786393 0.000000 4.781824 2.519064 4.008759 3.811820 4.942545 4.312576 6.182945 5.702130 6.511439 5.153127 3.816120 2.662374 2.164345 1.094435 3.433636 2.188076 3.916392 3.448352 7.077525 6.318922 7.581412 6.220909 5.143239 4.633631 3.030302 3.746444 4.751039 0.000000 2.356185 4.032030 2.713817 5.071223 5.456771 6.152553 6.764673 7.325789 7.597278 4.885733 6.338588 2.790732 2.182582 3.444126 1.092834 3.923619 2.176393 3.442416 7.293706 8.199991 8.625054 5.742680 4.005767 4.822883 6.245847 5.804809 7.407008 4.334723 0.000000 6.229055 4.903690 5.882170 6.276111 7.284323 6.832059 8.594829 8.222630 9.016595 7.187100 6.206004 4.670869 3.446767 2.172960 3.926363 1.095547 3.440585 2.181646 9.414672 8.803801 10.089883 8.204247 7.029888 6.503227 5.356544 6.000423 7.040640 2.523311 5.019157 0.000000 4.621184 5.809684 5.069329 7.092551 7.616472 8.106666 8.996649 9.406462 9.808777 6.964890 8.002949 4.727406 3.443850 3.918012 2.172845 3.440393 1.095632 2.178931 9.548985 10.226405 10.874785 7.812183 6.211704 6.605924 7.645777 7.459184 9.044802 5.011852 2.500470 4.347797 0.000000 2.071736 2.591279 1.026422 2.482457 2.803739 3.266049 3.714767 4.066995 4.260966 3.178774 3.956538 2.101748 3.431091 4.560761 4.020116 5.832608 5.422734 6.195611 4.404470 4.924558 5.205308 4.018261 2.624437 3.810749 4.447853 3.574502 4.871818 4.639924 3.685216 6.724101 6.085017 0.000000 6.166505 6.147503 6.277975 7.571238 8.359559 8.384965 9.760291 9.781208 10.405071 7.914397 7.959005 5.428371 3.935085 3.441026 3.445465 2.182893 2.180860 1.095823 10.450156 10.484616 11.500530 8.858409 7.448025 7.306857 7.309390 7.542087 8.904876 4.357728 4.346556 2.515647 2.511968 7.277719 0.000000 1.000652 3.871620 1.987014 4.465995 5.196325 4.983695 6.209282 6.033758 6.579829 5.382668 4.919100 2.751232 3.066610 4.163417 3.137312 5.054414 4.255657 5.095777 6.948342 6.664516 7.524858 6.305498 4.631681 5.714709 5.229507 4.054180 5.798223 4.610388 2.849585 5.993637 4.768794 2.547264 6.054695 0.000000 0.8482621 0.2334697 0.2169018 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8911 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.512892408848 -764.581434908622 -0.068542499775 -764.760128104749 -0.178693196127 -764.049708343139 0.710419761610 -764.752532775769 -0.702824432629 -764.837589879640 -0.085057103871 -764.838244378044 -0.000654498404 -764.838360730402 -0.000116352359 -764.838375546365 -0.000014815962 -764.838377695917 -0.000002149552 -764.838361083683 0.000016612234 -764.838361348955 -0.000000265272 -764.838361262374 0.000000086581 -764.838361400052 -0.000000137678 -764.838361413717 -0.000000013664 -764.838361414110 -0.000000000394 -764.838361414139 -0.000000000028 -764.838361414173 -0.000000000035 -764.838361414 18 7.616837370443e+02 -4.269333335763e+03 1.498286629012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73052896e-01 6.91675371e-01 5.58954857e-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 34 8 7 7 6 6 6 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 -0.029073517 0.002588354 0.030734630 0.011351097 0.008266153 -0.003206400 0.011257809 0.015804066 -0.027149123 -0.007963946 0.000114089 -0.001145785 0.001226316 -0.004438116 0.001130337 0.002151986 0.004657674 -0.000288886 0.001888346 -0.003082961 -0.000202088 0.002427881 0.002848833 0.000549887 0.014653817 -0.000220635 0.001285221 -0.009881556 -0.009395685 -0.002393387 -0.006581555 0.007987069 -0.004864452 -0.000271027 -0.013322368 0.006631132 0.011013190 -0.001981461 0.005781265 0.005690895 0.006716796 -0.004051991 0.000231687 -0.010107587 0.007862132 -0.002107915 0.008007984 -0.005367772 -0.005615922 -0.008380597 0.002005243 -0.011185360 0.001170861 -0.002618510 0.001503458 -0.005067354 -0.000401027 0.001833780 0.005262948 0.000574661 0.004884176 -0.000108914 0.000089168 0.004853745 -0.001847993 -0.000168704 -0.002761953 -0.000380464 0.002018554 -0.002985084 0.000403977 -0.001857024 -0.003310002 -0.000557971 -0.000761423 -0.004960731 0.001700294 0.004870227 0.004524573 0.001594951 0.001052618 0.002972856 0.000624575 0.000227771 -0.000461789 0.000266978 -0.000783188 -0.001415387 0.003702179 -0.002167107 -0.002802524 -0.003131761 0.000858620 0.011191415 -0.003722442 -0.006445461 -0.004395453 0.000528408 -0.000987477 0.002116697 -0.006499881 -0.000811662 0.030734630 0.007202741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.850443551380 -764.850461793789 -0.000018242409 -764.850461729373 0.000000064417 -764.850462114213 -0.000000384841 -764.850462202416 -0.000000088203 -764.850462208740 -0.000000006324 -764.850462208793 -0.000000000053 -764.850462208953 -0.000000000161 -764.850462208944 0.000000000009 -764.850462209 9 7.609558541708e+02 -4.248538922519e+03 1.488381295322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823461 -14.070781 -13.989202 -9.992117 -9.929882 -9.926660 -9.914288 -9.911957 -9.911634 -9.911612 -9.909909 -9.906847 -9.906824 -9.894036 -9.893905 -9.893343 -9.885939 -9.881663 -1.004784 -0.875261 -0.787882 -0.778165 -0.752572 -0.701902 -0.699272 -0.680253 -0.669811 -0.624521 -0.605257 -0.588149 -0.555542 -0.540819 -0.525447 -0.513682 -0.510178 -0.479353 -0.460278 -0.425979 -0.422477 -0.409423 -0.403774 -0.388992 -0.384833 -0.375774 -0.373234 -0.364328 -0.357061 -0.351233 -0.349663 -0.344971 -0.321477 -0.318628 -0.316275 -0.306129 -0.304085 -0.294433 -0.291172 -0.275749 -0.251307 -0.232145 -0.228884 -0.206639 -0.204670 -0.178521 -0.073892 -0.042104 -0.025929 -0.024142 -0.016423 0.017286 0.045091 0.079232 0.090143 0.099901 0.102713 0.105588 0.108972 0.119682 0.128618 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57.411234 57.406229 57.410185 57.402385 57.408893 57.400481 57.391747 57.392263 57.396272 57.396391 57.392454 57.381113 57.383388 80.069524 80.068342 105.851055 7.609558541708D+02 PT3119.600S 2018-03-29T13:14:27.000+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 32 33 34 O N N C C C 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 -0.391779 -0.073400 -0.279073 -0.053579 0.358263 0.359248 -0.443957 -0.444450 -0.233905 -0.855941 -0.834917 0.001618 0.279686 -0.386934 -0.328289 -0.229471 -0.237521 -0.232654 0.238474 0.237703 0.225246 0.225535 0.260658 0.243295 0.245939 0.221853 0.228456 0.260310 0.277778 0.234082 0.235688 0.309063 0.235255 0.347718 0.00000 -9.92666 -9.91429 -9.91196 -9.91163 -9.91161 -9.90991 -9.90685 -9.90682 -9.89404 -9.89391 -9.89334 -9.88594 -9.88166 -1.00478 -0.87526 -0.78788 -0.77817 -0.75257 -0.70190 -0.69927 -0.68025 -0.66981 -0.62452 -0.60526 -0.58815 -0.55554 -0.54082 -0.52545 -0.51368 -0.51018 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82346 -14.07078 -13.98920 -9.99212 -9.92988 -9.92666 -9.91429 -9.91196 -9.91163 -9.91161 -9.90991 -9.90685 -9.90682 -9.89404 -9.89391 -9.89334 -9.88594 -9.88166 -1.00478 -0.87526 -0.78788 -0.77817 -0.75257 -0.70190 -0.69927 -0.68025 -0.66981 -0.62452 -0.60526 -0.58815 -0.55554 -0.54082 -0.52545 -0.51368 -0.51018 -0.47935 -0.46028 -0.42598 -0.42248 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6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000284713 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26157.inp" -scrdir="/scratch/" chk=000284713-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 000284713 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 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000279 0.000063 0.070152 0.029158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.992005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.3512451567 212 496 212 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691907 0.000000 1.448808 2.369291 0.000000 4.229687 1.428444 2.824684 0.000000 4.712653 2.483280 3.314777 1.432396 0.000000 4.983672 2.458340 3.746457 1.430978 2.488405 0.000000 5.756738 3.760826 4.449658 2.448850 1.415653 2.840621 0.000000 5.974506 3.745245 4.772531 2.449265 2.843784 1.414610 2.441535 0.000000 6.316286 4.259821 5.071308 2.833977 2.464248 2.462127 1.412456 1.412933 0.000000 4.690183 2.923436 3.397534 2.558782 1.517680 3.876276 2.554726 4.360690 3.857447 0.000000 5.203078 2.871297 4.193132 2.551111 3.872329 1.516484 4.356910 2.555933 3.857295 5.107294 0.000000 2.516925 1.317419 1.404378 2.416883 3.233246 3.418246 4.550824 4.681062 5.147285 3.320787 3.662924 0.000000 2.982606 2.431896 2.503493 3.779055 4.591762 4.702817 5.960734 6.044558 6.582194 4.414338 4.632126 1.494778 0.000000 4.283578 2.859122 3.745045 4.270824 5.267869 4.974780 6.602693 6.375762 7.081933 5.232287 4.597127 2.498550 1.420337 0.000000 2.910972 3.696390 2.998428 4.939921 5.529095 5.955427 6.899624 7.238432 7.652444 5.065838 5.957458 2.558647 1.421081 2.452331 0.000000 5.219343 4.250123 4.935859 5.668137 6.611313 6.361694 7.966884 7.764881 8.478523 6.428337 5.881251 3.803327 2.456109 1.409222 2.830819 0.000000 4.172797 4.850440 4.398601 6.186331 6.819307 7.153992 8.213232 8.487114 8.959815 6.290502 6.995925 3.842183 2.453560 2.822431 1.412390 2.446448 0.000000 5.177813 5.079357 5.203305 6.497857 7.292195 7.333028 8.689725 8.722914 9.330834 6.892226 6.969086 4.332665 2.839264 2.447807 2.453252 1.415848 1.413771 0.000000 6.385062 4.645815 5.138972 3.440762 2.168835 3.937387 1.096852 3.436613 2.178370 2.749221 5.453569 5.342129 6.711539 7.427912 7.526613 8.754599 8.836871 9.392512 0.000000 6.728817 4.623255 5.628760 3.441133 3.940580 2.169002 3.436767 1.096825 2.179128 5.457296 2.754303 5.537677 6.842847 7.066293 8.071816 8.425519 9.285031 9.446710 4.344721 0.000000 7.259798 5.355056 6.072791 3.929474 3.454065 3.452468 2.179883 2.180559 1.095497 4.733256 4.735094 6.227549 7.671816 8.172862 8.721636 9.568670 10.040925 10.426082 2.511236 2.512610 0.000000 5.548351 4.006979 4.343897 3.474113 2.172706 4.656769 2.651665 4.866751 4.060328 1.103178 6.002462 4.405391 5.471337 6.298736 6.017319 7.453625 7.214224 7.863546 2.383914 5.943068 4.742977 0.000000 3.830829 3.006179 2.711443 2.929110 2.189501 4.286596 3.278123 4.906107 4.513000 1.107128 5.384853 2.934990 3.956071 5.011068 4.364501 6.153228 5.637271 6.424022 3.484536 5.986779 5.406109 1.787108 0.000000 5.077497 2.796445 3.778035 2.828134 2.171391 4.178509 3.306459 4.842411 4.507090 1.106089 5.234827 3.300755 4.114234 4.724203 4.812062 5.820067 5.886540 6.333677 3.563314 5.914220 5.420119 1.792617 1.772618 0.000000 5.509462 2.708202 4.467180 2.807259 4.170401 2.169058 4.846175 3.323810 4.522956 5.219777 1.105927 3.601446 4.298877 3.960432 5.696356 5.163108 6.587660 6.370300 5.918346 3.591832 5.442949 6.166957 5.544581 5.110895 0.000000 4.488619 2.978232 3.722108 2.927592 4.277910 2.186993 4.887272 3.258941 4.490719 5.392269 1.107620 3.366156 4.248772 4.341712 5.464712 5.586137 6.498783 6.554423 5.967235 3.463019 5.381024 6.348150 5.445430 5.585320 1.772148 0.000000 6.147227 3.954240 5.204007 3.468944 4.657519 2.173440 4.869696 2.659601 4.068320 6.004232 1.103516 4.758476 5.707014 5.590592 7.026863 6.814484 8.034908 7.948095 5.946463 2.397902 4.754468 6.818360 6.351141 6.172338 1.796227 1.786393 0.000000 4.781824 2.519064 4.008759 3.811820 4.942545 4.312577 6.182946 5.702131 6.511440 5.153128 3.816120 2.662373 2.164344 1.094434 3.433636 2.188076 3.916392 3.448351 7.077525 6.318922 7.581413 6.220909 5.143239 4.633631 3.030302 3.746445 4.751040 0.000000 2.356185 4.032030 2.713818 5.071223 5.456771 6.152553 6.764673 7.325790 7.597279 4.885734 6.338588 2.790732 2.182583 3.444126 1.092834 3.923619 2.176393 3.442416 7.293707 8.199992 8.625054 5.742680 4.005768 4.822883 6.245847 5.804809 7.407008 4.334723 0.000000 6.229056 4.903690 5.882170 6.276112 7.284324 6.832060 8.594830 8.222631 9.016596 7.187101 6.206005 4.670869 3.446767 2.172960 3.926363 1.095547 3.440585 2.181645 9.414673 8.803802 10.089883 8.204247 7.029888 6.503227 5.356544 6.000424 7.040641 2.523312 5.019157 0.000000 4.621183 5.809683 5.069329 7.092551 7.616472 8.106665 8.996649 9.406462 9.808777 6.964890 8.002948 4.727405 3.443850 3.918012 2.172844 3.440392 1.095631 2.178931 9.548985 10.226405 10.874785 7.812183 6.211704 6.605924 7.645776 7.459184 9.044802 5.011852 2.500469 4.347797 0.000000 2.071737 2.591279 1.026421 2.482457 2.803739 3.266049 3.714767 4.066996 4.260966 3.178774 3.956537 2.101748 3.431091 4.560761 4.020117 5.832608 5.422734 6.195611 4.404470 4.924559 5.205308 4.018261 2.624437 3.810748 4.447853 3.574501 4.871818 4.639924 3.685216 6.724102 6.085017 0.000000 6.166505 6.147502 6.277975 7.571238 8.359559 8.384965 9.760291 9.781208 10.405072 7.914397 7.959005 5.428370 3.935085 3.441027 3.445465 2.182892 2.180861 1.095823 10.450157 10.484616 11.500530 8.858409 7.448025 7.306857 7.309389 7.542087 8.904876 4.357728 4.346556 2.515647 2.511969 7.277718 0.000000 1.000652 3.871619 1.987014 4.465996 5.196325 4.983695 6.209282 6.033758 6.579830 5.382668 4.919100 2.751231 3.066610 4.163416 3.137312 5.054414 4.255657 5.095776 6.948343 6.664516 7.524858 6.305498 4.631681 5.714708 5.229507 4.054179 5.798222 4.610387 2.849585 5.993637 4.768793 2.547263 6.054694 0.000000 C15H16N2O 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,18,16,17,9,7,8,14,15,5,6,13,4,12,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ON2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s4;s5;s6;s7s8;s5;s6;s2s3;s12;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8482620 0.2334697 0.2169018 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= 9870 NPrTT= 50512 LenC2= 8911 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.543128942502 -764.587045587152 -0.043916644650 -764.741748672605 -0.154703085452 -763.981781753625 0.759966918980 -764.768234986447 -0.786453232822 -764.842478132932 -0.074243146485 -764.849840227960 -0.007362095027 -764.850365189514 -0.000524961554 -764.850485967871 -0.000120778357 -764.850490490568 -0.000004522697 -764.850465118002 0.000025372566 -764.850465330150 -0.000000212148 -764.850465240654 0.000000089497 -764.850465513135 -0.000000272482 -764.850465546025 -0.000000032890 -764.850465547555 -0.000000001530 -764.850465547637 -0.000000000082 -764.850465547673 -0.000000000036 -764.850465548 18 7.609558826606e+02 -4.248538886157e+03 1.488381292792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.69D+02 1.06D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.14D+02 1.76D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.39D-01 6.01D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.34D-04 8.40D-04. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.35D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.62D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.08D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.209 1.294 168.016 3.341 0.708 117.516 479.620 13.079 347.192 2.539 -20.321 214.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2346.800S 2018-03-29T13:24:21.000+02:00 -18.82347 -14.07078 -13.98919 -9.99211 -9.92988 -9.92666 -9.91429 -9.91196 -9.91164 -9.91161 -9.90991 -9.90684 -9.90682 -9.89403 -9.89390 -9.89334 -9.88594 -9.88166 -1.00479 -0.87526 -0.78788 -0.77817 -0.75257 -0.70190 -0.69927 -0.68025 -0.66981 -0.62452 -0.60526 -0.58815 -0.55554 -0.54082 -0.52545 -0.51368 -0.51018 -0.47935 -0.46028 -0.42598 -0.42247 -0.40942 -0.40377 -0.38899 -0.38483 -0.37577 -0.37323 -0.36433 -0.35706 -0.35123 -0.34966 -0.34497 -0.32148 -0.31863 -0.31628 -0.30613 -0.30409 -0.29443 -0.29117 -0.27575 -0.25131 -0.23215 -0.22888 -0.20664 -0.20467 -0.17852 -0.07390 -0.04210 -0.02593 -0.02414 -0.01642 0.01729 0.04508 0.07923 0.09015 0.09990 0.10272 0.10558 0.10897 0.11968 0.12861 0.13695 0.14176 0.15166 0.15413 0.16090 0.16283 0.16601 0.17095 0.17886 0.18081 0.18494 0.19783 0.20375 0.20930 0.22281 0.23666 0.24873 0.25085 0.25621 0.26184 0.26941 0.27324 0.27731 0.28754 0.29120 0.30536 0.31479 0.31626 0.32058 0.33205 0.34138 0.35259 0.35771 0.36174 0.36761 0.37596 0.38023 0.38217 0.38687 0.39354 0.40025 0.40082 0.40248 0.41126 0.41653 0.41995 0.42382 0.42730 0.43812 0.44861 0.45246 0.45438 0.46195 0.47175 0.47921 0.50479 0.52118 0.53170 0.53976 0.54986 0.56253 0.56509 0.58292 0.59941 0.61390 0.62270 0.63445 0.64375 0.65498 0.66764 0.67074 0.68733 0.70086 0.71134 0.72586 0.75793 0.76197 0.79173 0.80081 0.83139 0.83988 0.85232 0.90212 0.90788 0.91175 0.94326 0.94929 0.95758 0.96711 0.98497 0.99381 1.02006 1.02425 1.04419 1.07220 1.09816 1.11006 1.11670 1.12444 1.14989 1.17072 1.18376 1.18983 1.19762 1.21682 1.26052 1.27721 1.30947 1.32198 1.33945 1.45484 1.46012 1.48773 1.52064 1.57219 22.28510 22.36274 22.50492 22.55127 22.56846 22.59885 22.60452 22.63440 22.65533 22.67449 22.67976 22.69555 22.70667 22.77304 22.80609 31.46513 31.59196 41.42448 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 34 O N N C C C 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 -0.385606 -0.112034 -0.347018 -0.063155 0.324047 0.342500 -0.421957 -0.425930 -0.242181 -0.830185 -0.817965 0.103945 0.262473 -0.363612 -0.345697 -0.230703 -0.238493 -0.230059 0.230588 0.230084 0.222195 0.221391 0.246104 0.247416 0.245751 0.221709 0.220882 0.267895 0.285719 0.229613 0.229565 0.334970 0.230819 0.356927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.028678 -0.112034 -0.012048 -0.063155 0.324047 0.342500 -0.191369 -0.195846 -0.019986 -0.115274 -0.129622 0.103945 0.262473 -0.095717 -0.059978 -0.001090 -0.008928 0.000761 0.00000 -4.92520644e-01 2.31841193e-01 8.03279650e-01 2.78208861e+02 1.29419601e+00 1.68016476e+02 3.34077218e+00 7.08313504e-01 1.17516471e+02 -3.8422 -0.0008 -0.0001 0.0006 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