Gaussian 09 GINC-KIMIK2133 CBGUSER 000029816 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5079.inp" -scrdir="/scratch/" chk=000029816.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029816 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 4 5 8 4 5 6 7 15 16 17 18 9 10 19 20 21 22 23 24 11 25 12 26 13 13 27 28 29 30 31 1.3609 1.4269 1.4834 1.4834 1.4563 1.5352 1.5352 1.5479 1.5153 1.0955 1.0984 1.0989 1.0953 1.395 1.395 1.0963 1.0966 1.0964 1.0954 1.0955 1.0968 1.3949 1.0865 1.3946 1.0866 1.395 1.3949 1.0862 1.0846 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 11 4 4 5 4 4 4 5 5 6 2 2 2 3 3 15 2 2 2 3 3 17 3 3 9 3 3 3 19 19 20 2 2 2 22 22 23 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 1 1 1 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 8 8 5 6 7 6 7 7 3 15 16 15 16 16 3 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 29 30 31 30 31 31 117.0741 88.46 110.3593 110.3934 84.7501 116.8237 115.2111 116.8299 115.1438 107.1854 88.3182 114.0308 114.8179 115.7594 115.538 107.6829 88.3157 115.5191 114.0848 114.6646 115.8258 107.7459 120.1069 119.895 119.998 111.8649 111.5004 111.8569 107.9298 106.6482 106.7484 109.8776 109.8441 114.0073 107.1777 107.8587 107.8268 119.9968 121.0151 118.9805 120.0074 120.7655 119.227 120.0061 119.9996 119.9943 120.0007 119.9427 120.0566 120.0027 123.8464 116.1509 111.5513 111.5524 107.1693 112.2772 106.9618 106.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 11 11 11 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 9 9 6 6 25 25 6 6 26 26 1 1 9 9 10 10 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 13 29 30 31 3 15 16 3 15 16 3 17 18 3 17 18 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 11 25 11 25 12 26 12 26 1 13 1 13 13 27 13 27 12 28 12 28 11 28 11 28 179.9919 0.0002 63.231 -63.2256 179.9949 -24.1613 -141.7388 93.3292 -135.3747 107.0478 -17.8842 24.1607 -92.492 141.8218 135.3413 18.6887 -106.9976 -72.9311 169.4005 48.2678 -169.0951 73.2365 -47.8963 23.391 139.3792 -93.4397 140.8706 -103.1412 24.0399 -91.9715 24.0167 151.1978 -23.3906 94.0459 -139.452 -140.8641 -23.4277 103.0745 92.0386 -150.5249 -24.0228 30.1071 -149.9993 128.2044 -51.902 -100.8889 79.0047 166.4106 -72.6189 46.8348 70.138 -168.8916 -49.4378 -61.7018 59.2686 178.7224 179.8926 0.904 -0.0008 -178.9895 -179.8954 -0.0132 -0.0017 179.8805 -179.9969 -0.0052 -0.9876 179.004 0.0103 179.969 -179.8737 0.085 -179.9945 -0.0003 0.0138 -179.992 -0.0164 179.989 -179.975 0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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= 7021 NPrTT= 35325 LenC2= 6521 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00536 0.00566 0.00948 0.01333 0.01374 0.01423 0.02154 0.02156 0.02156 0.02158 0.02158 0.02161 0.02167 0.02185 0.02213 0.02800 0.03392 0.04791 0.04800 0.05142 0.05234 0.05725 0.05785 0.06655 0.07125 0.07379 0.07596 0.07688 0.07919 0.08920 0.10008 0.10060 0.10698 0.11639 0.15009 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16079 0.16200 0.16260 0.18566 0.21968 0.22781 0.23538 0.23557 0.24331 0.25545 0.27072 0.27360 0.29546 0.31260 0.32021 0.32545 0.33829 0.33895 0.34006 0.34075 0.34092 0.34152 0.34187 0.34195 0.34198 0.34208 0.34217 0.34254 0.35016 0.35220 0.35239 0.35438 0.35794 0.37842 0.41350 0.42364 0.43455 0.46115 0.46561 0.46987 0.50618 0.55369 RFO step: Lambda=-2.92946482D-06. 1 2 3 0.00208289 0.00000544 0.00000000 0.00000492 0.00000428 0.00000428 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65913 2.76795 2.84728 2.84691 2.77400 2.97601 2.97947 2.87366 2.92729 2.08782 2.10560 2.10577 2.08829 2.66594 2.68839 2.08933 2.08902 2.08713 2.08837 2.08843 2.11565 2.67703 2.06983 2.66165 2.07112 2.67547 2.67451 2.07125 2.06686 2.09302 2.09296 2.07832 2.04948 1.58272 2.06815 2.06880 1.49580 2.05336 1.95125 2.04597 1.95003 1.93169 1.54958 1.99718 1.97439 2.05206 1.95147 1.91687 1.54851 1.97744 1.99757 1.95000 2.05135 1.91674 2.10691 2.10116 2.07408 1.93393 1.93211 1.91711 1.88128 1.89902 1.89951 1.91320 1.91344 1.97841 1.88170 1.88709 1.88737 2.10622 2.11600 2.06097 2.09917 2.08967 2.09434 2.00624 2.17278 2.10416 2.11316 2.09140 2.07863 2.06959 2.12009 2.09350 1.94373 1.94368 1.83466 1.91128 1.91456 1.91456 -3.14158 -0.00092 1.07400 -1.06498 -3.13707 -0.33094 -2.42406 1.64596 -2.48414 1.70593 -0.50723 0.33055 -1.64473 2.42242 2.48321 0.50793 -1.70810 -1.16594 3.05493 0.94422 -3.05257 1.16830 -0.94240 0.31659 2.36043 -1.68172 2.38640 -1.85294 0.38809 -1.63299 0.41086 2.65189 -0.31664 1.68429 -2.36015 -2.39344 -0.39250 1.84624 1.63416 -2.64809 -0.40934 0.67483 -2.51629 2.42092 -0.77019 -1.59804 1.49403 2.92265 -1.27422 0.82394 1.27927 -2.91760 -0.81944 -1.03493 1.05138 -3.13364 3.09357 -0.04987 0.00074 3.14048 -3.09535 0.05115 -0.00235 -3.13905 3.14142 0.00072 0.00163 -3.13907 0.00253 -3.13735 3.13921 -0.00067 -3.14119 -0.00288 -0.00059 3.13773 -0.00104 -3.13941 3.13886 0.00049 -0.00043 -0.00037 0.00002 -0.00004 0.00003 0.00006 0.00001 0.00016 -0.00022 0.00019 0.00014 0.00015 0.00018 0.00024 -0.00011 0.00006 0.00009 0.00015 0.00010 0.00009 0.00016 0.00007 0.00006 0.00040 0.00005 0.00033 0.00005 0.00005 0.00012 0.00007 0.00007 0.00013 0.00020 0.00000 0.00005 0.00004 -0.00003 0.00002 0.00004 0.00003 0.00006 -0.00009 0.00002 0.00008 -0.00001 0.00004 -0.00003 -0.00007 0.00005 -0.00005 0.00006 0.00001 0.00003 -0.00007 -0.00024 0.00010 0.00014 -0.00002 0.00005 0.00019 -0.00002 -0.00010 -0.00011 0.00005 0.00005 -0.00003 -0.00006 -0.00001 -0.00001 0.00000 -0.00008 0.00007 -0.00010 0.00009 0.00001 0.00007 0.00003 -0.00011 -0.00001 0.00001 -0.00001 0.00007 0.00002 -0.00009 0.00006 0.00004 0.00003 -0.00003 -0.00006 -0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00009 -0.00005 -0.00004 -0.00007 0.00003 0.00003 0.00001 0.00011 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00003 -0.00005 0.00006 -0.00004 -0.00003 0.00008 -0.00002 -0.00010 0.00001 -0.00009 0.00005 0.00001 -0.00006 0.00004 0.00000 -0.00007 0.00008 0.00005 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00056 -0.00055 -0.00157 -0.00131 -0.00062 0.00062 -0.00012 0.00113 -0.00070 0.00049 -0.00002 0.00006 0.00038 0.00038 -0.00034 -0.00005 -0.00005 0.00022 0.00017 0.00018 0.00009 -0.00007 0.00004 0.00065 0.00009 0.00002 0.00021 -0.00005 0.00024 -0.00013 -0.00015 0.00033 -0.00024 0.00076 0.00136 0.00120 -0.00040 -0.00009 0.00062 0.00062 0.00040 -0.00090 -0.00011 0.00160 0.00015 0.00003 0.00006 -0.00138 0.00006 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0.00014 -0.00036 0.00053 0.00003 -0.00040 -0.00036 -0.00007 -0.00047 -0.00042 -0.00007 0.00019 -0.00040 -0.00031 0.00017 0.00055 0.00052 0.00020 0.00020 -0.00023 0.00017 0.00027 0.00023 0.00013 0.00008 0.00047 0.00000 0.00010 0.00026 0.00001 0.00065 -0.00019 0.00013 0.00005 0.00020 0.00024 0.00010 0.00110 0.00030 0.00098 0.00109 0.00006 -0.00029 -0.00003 -0.00027 0.00073 -0.00012 -0.00002 0.00015 0.00078 0.00051 -0.00089 -0.00040 0.00002 -0.00024 0.00006 0.00001 0.00071 -0.00045 -0.00053 0.00014 0.00046 -0.00022 0.00051 0.00055 -0.00014 -0.00043 -0.00029 -0.00027 -0.00040 0.00003 0.00014 0.00026 0.00026 -0.00007 -0.00029 0.00036 -0.00031 0.00045 -0.00015 -0.00012 0.00052 -0.00040 0.00002 0.00000 -0.00002 0.00030 -0.00024 -0.00006 0.00042 0.00017 0.00062 -0.00080 -0.00023 -0.00013 0.00045 0.00042 -0.00055 0.00006 -0.00023 0.00051 -0.00009 -0.00035 -0.00135 -0.00195 -0.00221 -0.00054 -0.00052 0.00027 0.00124 0.00126 0.00205 0.00075 0.00099 0.00091 -0.00121 -0.00097 -0.00104 -0.00057 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2.08847 2.10613 2.10636 2.08887 2.66652 2.68782 2.08946 2.08924 2.08758 2.08867 2.08870 2.11620 2.67696 2.06997 2.66256 2.07121 2.67613 2.67453 2.07134 2.06716 2.09309 2.09305 2.07875 2.05034 1.58379 2.07052 2.07111 1.49546 2.05298 1.95185 2.04632 1.95116 1.93067 1.54945 1.99894 1.97533 2.05261 1.95063 1.91509 1.54859 1.97740 1.99915 1.95005 2.05201 1.91490 2.10543 2.10198 2.07479 1.93391 1.93256 1.91848 1.88116 1.89815 1.89861 1.91373 1.91394 1.97862 1.88100 1.88676 1.88709 2.10616 2.11545 2.06158 2.09862 2.09030 2.09426 2.00684 2.17271 2.10363 2.11309 2.09145 2.07863 2.07008 2.12060 2.09251 1.94406 1.94387 1.83499 1.91160 1.91394 1.91396 -3.14115 -0.00067 1.07370 -1.06606 -3.13773 -0.32998 -2.42406 1.64609 -2.48755 1.70155 -0.51148 0.32965 -1.64572 2.42267 2.48673 0.51136 -1.70344 -1.16350 3.05761 0.94677 -3.05511 1.16600 -0.94484 0.31547 2.36140 -1.68368 2.38541 -1.85184 0.38627 -1.63525 0.41068 2.64879 -0.31553 1.68540 -2.36107 -2.39177 -0.39084 1.84587 1.63587 -2.64638 -0.40967 0.67347 -2.51617 2.41911 -0.77053 -1.59889 1.49466 2.92116 -1.27557 0.82265 1.27744 -2.91930 -0.82108 -1.03734 1.04911 -3.13586 3.09451 -0.04865 0.00022 3.14025 -3.09567 0.04999 -0.00129 -3.13881 3.14116 0.00063 0.00108 -3.13945 0.00153 -3.13773 3.13905 -0.00021 -3.14083 -0.00264 -0.00041 3.13778 -0.00067 -3.13891 3.13861 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000092 0.008303 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.178060e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 4 5 8 4 5 6 7 15 16 17 18 9 10 19 20 21 22 23 24 11 25 12 26 13 13 27 28 29 30 31 1.4072 1.4647 1.5067 1.5065 1.4679 1.5748 1.5767 1.5207 1.5491 1.1048 1.1142 1.1143 1.1051 1.4108 1.4226 1.1056 1.1055 1.1045 1.1051 1.1051 1.1196 1.4166 1.0953 1.4085 1.096 1.4158 1.4153 1.0961 1.0937 1.1076 1.1075 1.0998 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A57 A58 11 4 4 5 4 4 4 5 5 6 2 2 2 3 3 15 2 2 2 3 3 17 3 3 9 3 3 3 19 19 20 2 2 2 22 22 23 6 6 11 6 6 12 1 1 9 10 10 13 11 11 12 1 1 1 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 8 8 5 6 7 6 7 7 3 15 16 15 16 16 3 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 29 30 31 30 31 31 117.4263 90.6829 118.4963 118.5333 85.7029 117.649 111.7985 117.2253 111.7283 110.6776 88.7842 114.4299 113.1243 117.5743 111.8111 109.8286 88.7229 113.299 114.4521 111.7266 117.534 109.8211 120.7172 120.3874 118.836 110.8062 110.7019 109.8422 107.7892 108.8057 108.8336 109.6186 109.632 113.3547 107.8134 108.1221 108.1386 120.6772 121.2376 118.0851 120.2734 119.7293 119.9967 114.9491 124.4913 120.5596 121.0749 119.8283 119.0967 118.5787 121.4724 119.9486 111.3676 111.3645 105.1183 109.5086 109.6961 109.6962 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 14 14 11 11 11 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 9 9 6 6 25 25 6 6 26 26 1 1 9 9 10 10 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 13 29 30 31 3 15 16 3 15 16 3 17 18 3 17 18 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 11 25 11 25 12 26 12 26 1 13 1 13 13 27 13 27 12 28 12 28 11 28 11 -179.9993 -0.0528 61.5359 -61.0187 -179.7406 -18.9615 -138.8882 94.3067 -142.3305 97.7428 -29.0623 18.9391 -94.2361 138.7944 142.2775 29.1023 -97.8672 -66.8037 175.0345 54.1 -174.8992 66.9389 -53.9955 18.1394 135.2429 -96.3554 136.7307 -106.1658 22.236 -93.5632 23.5403 151.942 -18.1422 96.5029 -135.2264 -137.1338 -22.4887 105.782 93.6307 -151.7241 -23.4535 38.6648 -144.1726 138.7087 -44.1287 -91.5611 85.6015 167.4553 -73.0076 47.208 73.2968 -167.166 -46.9505 -59.2973 60.2398 -179.5446 177.2486 -2.8575 0.0426 179.9365 -177.3503 2.9304 -0.1348 -179.8541 179.9903 0.0415 0.0931 -179.8556 0.1452 -179.757 179.8638 -0.0384 -179.9772 -0.1648 -0.0335 179.7789 -0.0597 -179.875 179.8433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.511570 0.000000 4.937581 2.103223 0.000000 5.204623 1.483361 1.535206 0.000000 6.063939 1.483388 1.535247 2.069427 0.000000 3.658560 3.475778 1.547911 2.626317 2.626439 0.000000 5.643122 2.963981 1.515309 2.575816 2.574889 2.465412 0.000000 7.067219 1.456260 3.314192 2.413321 2.413843 4.410415 4.388479 0.000000 2.386757 4.243674 2.551117 3.019720 3.745002 1.394962 3.387776 5.009385 0.000000 4.150708 4.371738 2.548396 3.850817 3.148891 1.394951 3.182969 5.244656 2.416112 0.000000 1.360923 5.564777 3.836408 4.389836 4.916130 2.416063 4.574715 6.228164 1.394912 2.789785 0.000000 3.658571 5.662815 3.834403 4.997890 4.478470 2.415932 4.425002 6.418694 2.789858 1.394622 2.416167 0.000000 2.386770 6.164105 4.337624 5.215451 5.213829 2.789715 4.997906 6.844227 2.416081 2.415800 1.395018 1.394893 0.000000 1.426928 7.828641 6.195309 6.576283 7.254337 4.793321 6.861065 8.344266 3.670983 4.965350 2.378224 4.103245 2.708598 0.000000 5.450526 2.173457 2.240249 1.095478 3.016687 3.293050 2.727678 3.098492 3.436161 4.603515 4.808118 5.700983 5.784906 6.867482 0.000000 4.706765 2.185123 2.239962 1.098444 2.644215 2.778303 3.505440 2.504970 2.803998 4.009561 4.045150 4.957407 4.971970 6.058230 1.771346 0.000000 5.919940 2.193728 2.229914 2.642850 1.098870 2.761005 3.495874 2.520840 3.790844 3.052736 4.776304 4.214250 4.950541 7.009575 3.715195 2.793703 0.000000 6.897214 2.174022 2.240966 3.017295 1.095348 3.293331 2.727424 3.099077 4.567233 3.482294 5.670304 4.839079 5.781905 8.028704 3.818597 3.716388 1.772297 0.000000 6.000709 3.701169 2.176074 3.514984 2.939562 2.732095 1.096274 5.086764 3.840973 2.944789 4.821644 4.143121 4.945036 7.079425 3.803090 4.377068 3.749911 2.760142 0.000000 5.230962 3.718825 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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 H 1S 2S 16 H 1S 2S 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 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 C 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 H 1S|2S|16 H 1S|2S|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 1.13221 0.85948 0.93899 0.87961 0.99605 1.18726 1.29179 0.13440 0.37050 0.45377 1.15961 0.83050 0.85778 0.77508 1.03295 0.90915 1.02566 0.19213 0.08028 0.16529 1.17430 0.81387 0.72956 0.53008 0.86536 0.86639 0.87450 0.00369 -0.00426 -0.04404 1.17431 0.81406 0.73468 0.66369 0.80571 0.90349 0.94131 0.10022 0.11472 0.25812 1.17432 0.81407 0.73621 0.65171 0.84873 0.87930 0.91970 0.13963 0.16933 0.15657 1.17441 0.81381 0.75729 0.40390 0.90414 0.90488 0.77791 -0.17226 -0.23174 0.14329 1.17421 0.81421 0.72669 0.70362 0.93829 0.91371 0.87874 0.24153 0.22445 0.16130 1.17425 0.81427 0.73724 0.67630 0.93654 0.91084 0.85718 0.20149 0.21036 0.16017 1.17425 0.81396 0.74317 0.55809 0.90610 0.93079 0.83027 0.11423 0.25806 0.25610 1.17429 0.81403 0.74643 0.53868 0.92518 0.91393 0.81486 0.13584 0.16189 0.23040 1.17438 0.81389 0.77774 0.26267 0.89659 0.83820 0.83560 -0.09933 -0.01386 0.14906 1.17438 0.81403 0.75307 0.52899 0.92344 0.91568 0.78349 -0.01087 0.14566 0.22871 1.17425 0.81408 0.74528 0.52759 0.93967 0.89979 0.82969 0.14834 0.07447 0.25947 1.17428 0.81430 0.74880 0.67783 0.72798 0.98021 0.95909 0.07179 0.22850 0.18045 0.52249 0.24170 0.51737 0.27259 0.51639 0.27632 0.52259 0.24495 0.51486 0.25809 0.51385 0.25735 0.51284 0.24187 0.51750 0.25033 0.51751 0.25039 0.51862 0.28823 0.51733 0.21651 0.52120 0.23937 0.52163 0.25252 0.52044 0.22895 0.51665 0.26054 0.51662 0.26029 0.51671 0.23463 2.2380 0.3737 1.2624 2.5966 -76.1646 -82.2370 -85.4551 0.4871 -0.6611 0.6646 5.1209 -0.9514 -4.1695 0.4871 -0.6611 0.6646 128.7662 11.6954 -5.2611 -1.7706 -8.4810 25.0238 -1.0261 -0.4260 4.7893 2.3827 -3239.1204 -741.4189 -449.6383 -74.4122 -34.2123 9.0958 26.2202 6.3183 9.2233 -670.1727 -650.1152 -202.9323 -4.1129 15.0479 0.6777 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578752 0.000000 4.926034 2.156294 0.000000 5.256395 1.506714 1.574836 0.000000 6.182361 1.506520 1.576668 2.143339 0.000000 3.694396 3.477725 1.520677 2.648625 2.644258 0.000000 5.600296 3.015541 1.549053 2.586787 2.587235 2.524995 0.000000 7.385801 1.467936 3.476167 2.556462 2.556785 4.572622 4.480803 0.000000 2.380878 4.318439 2.548399 3.099717 3.843014 1.410756 3.382540 5.294917 0.000000 4.223142 4.354238 2.554410 3.880159 3.126162 1.422637 3.332057 5.355217 2.439281 0.000000 1.407150 5.651020 3.852950 4.486698 5.026848 2.456896 4.601239 6.539813 1.416623 2.819800 0.000000 3.758036 5.669576 3.848303 5.048175 4.494631 2.455206 4.556819 6.580009 2.813174 1.408487 2.434045 0.000000 2.498175 6.235309 4.376077 5.314335 5.305663 2.856238 5.098545 7.114142 2.459833 2.458599 1.415796 1.415288 0.000000 1.464735 7.954082 6.258060 6.680543 7.447825 4.909074 6.906150 8.719210 3.722744 5.131101 2.454433 4.300373 2.886630 0.000000 5.503221 2.206300 2.304681 1.104825 3.080786 3.361996 2.743831 3.181631 3.541521 4.694006 4.935437 5.808803 5.928702 6.965425 0.000000 4.769306 2.197808 2.241779 1.114237 2.720593 2.750508 3.512723 2.719844 2.875736 3.963969 4.126747 4.937818 5.024230 6.154202 1.815851 0.000000 6.076987 2.199845 2.242399 2.721625 1.114327 2.742606 3.511848 2.723682 3.895766 2.934247 4.888841 4.155979 5.009234 7.237659 3.794112 2.875335 0.000000 7.024532 2.206590 2.306069 3.080629 1.105076 3.354956 2.743098 3.183272 4.671812 3.537942 5.796640 4.921836 5.913923 8.247507 3.858393 3.793204 1.816047 0.000000 5.935013 3.767786 2.199702 3.541226 2.953173 2.781177 1.105628 5.200049 3.805339 3.109988 4.810716 4.276009 5.019216 7.111208 3.831220 4.391423 3.761334 2.791569 0.000000 5.141631 3.764412 2.198251 2.949151 3.540648 2.787022 1.105461 5.196213 3.193693 3.754440 4.346765 4.766739 5.031016 6.448932 2.787360 3.760059 4.390232 3.830054 1.786415 0.000000 6.570746 2.775635 2.186514 2.728966 2.726777 3.480731 1.104462 4.200116 4.334974 4.291237 5.625820 5.584528 6.167805 7.920773 2.693932 3.810988 3.808389 2.688652 1.797090 1.797268 0.000000 7.768528 2.113167 4.122605 2.879883 3.482300 5.265554 4.985349 1.105117 5.795195 6.213855 7.078861 7.416398 7.813674 9.141278 3.153968 3.002213 3.765306 4.105583 5.835579 5.551026 4.587183 0.000000 8.318747 2.113361 4.124246 3.482402 2.881614 5.265118 4.986290 1.105150 6.156459 5.850424 7.376680 7.115074 7.810421 9.624311 4.104036 3.762162 3.007872 3.157381 5.557046 5.832818 4.586438 1.786024 0.000000 7.005748 2.170534 3.713498 2.851987 2.851825 4.478799 4.984733 1.119552 5.091506 5.173260 6.193891 6.252869 6.718586 8.257244 3.643343 2.583593 2.586860 3.644350 5.660020 5.657029 4.923718 1.801207 1.801422 0.000000 2.544722 4.240336 2.780918 2.812503 4.149151 2.189198 3.511414 5.167812 1.095308 3.444729 2.160437 3.907997 3.436570 4.006578 2.962018 2.533628 4.346209 5.051647 4.186766 3.128602 4.307997 5.464898 6.134702 5.034529 0.000000 5.318871 4.272312 2.759551 4.173475 2.840866 2.184377 3.395001 5.247489 3.433607 1.095988 3.915772 2.174524 3.448354 6.204629 5.047584 4.418947 2.640767 2.940224 2.960749 4.070913 4.197565 6.203971 5.542163 5.155101 4.356908 0.000000 4.658970 6.455392 4.725398 5.995404 5.156662 3.447263 5.355827 7.314610 3.909231 2.172774 3.426086 1.096059 2.170961 4.958889 6.802988 5.910291 4.728308 5.425214 4.904764 5.647414 6.348422 8.222436 7.735589 6.963458 5.004018 2.501610 0.000000 2.792903 7.310817 5.469661 6.381088 6.366633 3.949896 6.150998 8.141875 3.458667 3.444844 2.194916 2.178267 1.093738 2.587202 6.975496 6.030510 6.007278 6.950915 6.014960 6.032089 7.231604 8.840091 8.833113 7.684067 4.345469 4.344069 2.494324 0.000000 2.134094 8.140275 6.552299 6.973185 7.565544 5.144568 7.380306 8.776455 4.094544 5.188737 2.779975 4.230116 2.875532 1.107579 7.397296 6.342442 7.193655 8.379453 7.552998 7.065683 8.396086 9.259622 9.641029 8.193543 4.506603 6.216792 4.756083 2.382927 0.000000 2.134031 8.402216 6.532071 7.163972 7.764422 5.140823 6.992111 9.291590 4.092116 5.182800 2.776242 4.223580 2.869065 1.107548 7.440913 6.777107 7.610167 8.455145 7.047977 6.501297 8.050481 9.771719 10.148355 8.901565 4.506814 6.211362 4.749923 2.377671 1.809060 0.000000 2.048244 8.569690 6.971686 7.215689 8.215739 5.727597 7.584126 9.290402 4.428836 6.108873 3.331380 5.366015 3.959367 1.099800 7.374922 6.643838 8.050403 9.064189 7.884967 7.026183 8.550593 9.603515 10.252760 8.831722 4.470198 7.196610 6.055062 3.680839 1.804820 1.804796 0.000000 1.3749046 0.3447120 0.3191544 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= 172 172 172 172 172 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 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= 7021 NPrTT= 35325 LenC2= 6490 LenP2D= 21818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.318052241990 -596.407023929678 -0.088971687688 -596.556123555989 -0.149099626311 -596.558464396930 -0.002340840941 -596.569683852847 -0.011219455917 -596.570033842679 -0.000349989832 -596.570043001808 -0.000009159129 -596.570046164744 -0.000003162936 -596.570214619802 -0.000168455058 -596.570214732403 -0.000000112601 -596.570214828992 -0.000000096589 -596.570214884026 -0.000000055034 -596.570214888560 -0.000000004533 -596.570214888764 -0.000000000204 -596.570214888777 -0.000000000014 -596.570214888779 -0.000000000002 -596.570214889 16 5.945513583813e+02 -3.173217080028e+03 1.089696747646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 4160749568 MDV= 4044729768 LenX= 4044729768 LenY= 4044699051 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80502301e-01 1.47026796e-01 4.96678476e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002579219 -0.032852571 -0.013514544 -0.006263068 -0.014195965 0.022608196 0.049323562 0.004435373 0.009484647 0.002690930 -0.012218550 -0.036014307 -0.008575586 0.036312441 -0.006125854 -0.027970319 -0.010367407 -0.002823539 -0.010850179 0.002987338 -0.011632868 -0.027427633 -0.007427682 0.001118101 -0.003392621 -0.010327764 -0.006308948 -0.002480825 0.014552146 0.004482201 0.003241746 0.014984585 0.005871760 -0.002955942 0.005373902 0.001094700 0.007820727 0.019279545 0.009290327 0.016645964 -0.011225535 -0.001118552 -0.001825173 -0.004711444 -0.006077185 0.004829274 -0.000298129 0.008920216 0.005243280 -0.005716178 0.006162568 -0.004581410 0.006475153 0.000385948 0.003419797 0.005239164 0.001768143 0.005184962 -0.002046536 -0.002807904 -0.007268273 -0.001734319 -0.000004211 -0.002995679 -0.006290301 -0.001726842 -0.005353532 0.002924913 0.003758826 0.010621516 -0.001625318 0.007241959 -0.001431386 -0.005545448 -0.001577049 -0.005753746 0.003847660 0.000852290 0.002722923 0.005237962 0.002694036 0.006134108 -0.003768803 -0.000146150 0.001730313 0.005998636 0.006889026 0.003098108 0.008739120 -0.000155101 -0.001002617 -0.006035986 -0.002589893 0.049323562 0.011440074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.589966818016 -596.590269814395 -0.000302996378 -596.590263903503 0.000005910892 -596.590273817701 -0.000009914198 -596.590407437722 -0.000133620021 -596.590407544306 -0.000000106584 -596.590407700950 -0.000000156644 -596.590407811625 -0.000000110676 -596.590407824980 -0.000000013354 -596.590407825046 -0.000000000066 -596.590407825084 -0.000000000038 -596.590407825083 0.000000000002 -596.590407825 12 5.935446375453e+02 -3.140818278743e+03 1.074219060916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 4160749568 MDV= 4044729768 LenX= 4044729768 LenY= 4044699051 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= 15225 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 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 -18.788980 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0.445435 0.457389 0.458537 0.471022 0.474601 0.490727 0.526979 0.534294 0.544308 0.584350 0.596137 0.610180 0.643472 0.649855 0.655753 0.678550 0.727028 0.753654 0.759290 0.766131 0.797781 0.800885 0.828226 0.860379 0.871986 0.913413 0.934801 0.950688 0.962505 0.966648 0.992940 1.036171 1.044554 1.048954 1.057719 1.071688 1.089464 1.099855 1.115323 1.123828 1.137260 1.147547 1.161943 1.184680 1.212823 1.217731 1.254082 1.260902 1.307703 1.321158 1.392340 1.486847 1.580892 1.783933 22.330838 22.513936 22.542193 22.547517 22.558225 22.589080 22.618227 22.644704 22.671954 22.716104 22.730175 22.795050 31.545753 41.560718 29.116603 22.049129 15.956584 15.958349 15.958023 15.957482 15.957397 15.954620 15.955650 15.957885 15.954706 15.953142 15.954584 15.956233 2.537465 1.636382 1.535515 1.545762 1.638585 1.604488 1.623145 1.421115 1.432023 1.478190 1.511127 1.630655 1.421089 1.191728 1.364329 1.331346 1.306675 1.084559 1.153351 1.189406 1.221389 1.339480 1.007118 1.045844 1.227088 1.228593 1.111900 1.132892 1.395306 1.335581 1.519057 1.654817 1.806063 1.501529 1.412200 1.220082 1.672635 1.663423 1.409280 1.593893 1.866950 1.419974 1.193484 1.174383 1.529307 1.476895 1.279492 1.309113 1.097604 1.256996 1.096519 1.200066 1.225712 1.232812 1.427732 1.182611 1.158881 1.375986 1.610250 1.211692 1.553748 1.254648 1.259225 1.325358 1.319082 1.176625 1.209810 1.110930 1.434868 1.285808 1.434322 1.472183 1.530502 1.625187 1.178315 1.473541 1.721007 1.893489 1.481044 1.544055 1.654583 1.529847 1.758013 1.927395 1.588670 2.190480 1.776840 1.794101 1.902956 1.888587 2.091111 2.061037 2.152277 1.707749 2.818701 2.255077 2.377187 2.196210 1.905063 1.904977 1.802347 2.196856 1.895297 2.758468 2.279684 2.300226 2.244227 1.847295 2.545114 2.589204 2.277147 2.287156 2.699001 2.443180 2.369881 2.968415 3.071842 2.840520 2.938336 3.023389 2.912291 2.890249 3.086485 2.947230 2.514727 2.691220 2.612995 2.557500 3.027834 2.701357 2.680762 2.592634 2.648671 2.814214 2.647043 2.678213 2.681464 2.652603 2.634362 2.605497 2.864954 3.404639 2.799813 3.060502 3.957316 5.394095 57.408503 57.390992 57.390246 57.410742 57.407575 57.399411 57.398670 57.396451 57.397194 57.396526 57.394456 57.383627 80.072172 105.841599 5.935446375453D+02 PT992.600S Wed May 3 01:34:42 2017 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244056 -0.028429 0.190567 -0.510308 -0.489561 0.524371 -0.776765 -0.678639 -0.585021 -0.455536 0.365069 -0.256588 -0.412630 -0.563224 0.235813 0.210035 0.207286 0.232455 0.227057 0.228799 0.245291 0.232169 0.232097 0.193151 0.266157 0.239430 0.225853 0.250600 0.222814 0.223087 0.248654 0.00000 -9.91134 -9.91073 -9.90999 -9.90522 -9.90411 -9.90199 -9.89564 -9.89459 -9.87796 -0.96364 -0.85054 -0.77347 -0.71555 -0.68249 -0.66369 -0.62867 -0.62535 -0.60460 -0.56410 -0.53785 -0.52065 -0.48286 -0.46448 -0.43051 -0.42734 -0.42221 -0.41611 -0.41014 -0.39401 -0.37710 -0.37016 -0.36133 -0.35953 -0.34906 -0.33865 -0.33321 -0.32745 -0.32013 -0.29540 -0.29356 -0.28201 -0.27371 -0.26676 -0.26366 -0.21670 -0.18950 -0.15780 -0.03361 -0.02255 0.04536 0.05553 0.09069 0.09445 0.09793 0.09885 0.10426 0.11811 0.12238 0.12579 0.13382 0.14407 0.14856 0.16046 0.16184 0.16932 0.17410 0.17450 0.17780 0.18099 0.19114 0.19658 0.20101 0.21087 0.21657 0.21855 0.23121 0.23327 0.24030 0.26591 0.26790 0.27375 0.27808 0.28721 0.29653 0.30012 0.30440 0.30860 0.33614 0.35127 0.35609 0.36190 0.37227 0.37836 0.38331 0.38465 0.39113 0.40267 0.41178 0.42024 0.42136 0.44012 0.44544 0.45739 0.45854 0.47102 0.47460 0.49073 0.52698 0.53429 0.54431 0.58435 0.59614 0.61018 0.64347 0.64985 0.65575 0.67855 0.72703 0.75365 0.75929 0.76613 0.79778 0.80089 0.82823 0.86038 0.87199 0.91341 0.93480 0.95069 0.96250 0.96665 0.99294 1.03617 1.04455 1.04895 1.05772 1.07169 1.08946 1.09985 1.11532 1.12383 1.13726 1.14755 1.16194 1.18468 1.21282 1.21773 1.25408 1.26090 1.30770 1.32116 1.39234 1.48685 1.58089 1.78393 22.33084 22.51394 22.54219 22.54752 22.55822 22.58908 22.61823 22.64470 22.67195 22.71610 22.73018 22.79505 31.54575 41.56072 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 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 -18.78898 -13.98090 -9.96057 -9.94927 -9.91545 -9.91134 -9.91073 -9.90999 -9.90522 -9.90411 -9.90199 -9.89564 -9.89459 -9.87796 -0.96364 -0.85054 -0.77347 -0.71555 -0.68249 -0.66369 -0.62867 -0.62535 -0.60460 -0.56410 -0.53785 -0.52065 -0.48286 -0.46448 -0.43051 -0.42734 -0.42221 -0.41611 -0.41014 -0.39401 -0.37710 -0.37016 -0.36133 -0.35953 -0.34906 -0.33865 -0.33321 -0.32745 -0.32013 -0.29540 -0.29356 -0.28201 -0.27371 -0.26676 -0.26366 -0.21670 -0.18950 -0.15780 -0.03361 -0.02255 0.04536 0.05553 0.09069 0.09445 0.09793 0.09885 0.10426 0.11811 0.12238 0.12579 0.13382 0.14407 0.14856 0.16046 0.16184 0.16932 0.17410 0.17450 0.17780 0.18099 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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 H 1S 2S 16 H 1S 2S 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 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 C 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 H 1S|2S|16 H 1S|2S|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 1.13234 0.85936 0.94542 0.90273 0.98357 1.16166 1.28219 0.16559 0.38003 0.46224 1.15951 0.83075 0.84229 0.75159 1.02050 0.89347 1.06368 0.18802 0.09966 0.22695 1.17437 0.81389 0.72636 0.57263 0.86401 0.84795 0.86295 -0.01673 0.01529 -0.02042 1.17440 0.81412 0.73474 0.66807 0.79388 0.88785 0.92575 0.10121 0.11968 0.23911 1.17440 0.81413 0.73504 0.66563 0.83909 0.85448 0.91235 0.14018 0.14747 0.17210 1.17442 0.81385 0.75708 0.42355 0.90436 0.88777 0.78464 -0.17983 -0.17226 0.11780 1.17427 0.81424 0.72616 0.71399 0.93146 0.91046 0.86104 0.23372 0.23087 0.15351 1.17430 0.81438 0.73580 0.68610 0.90888 0.91128 0.85864 0.18701 0.20489 0.16534 1.17430 0.81398 0.74377 0.57823 0.89762 0.91765 0.82448 0.10982 0.24078 0.25597 1.17434 0.81405 0.74618 0.55818 0.91826 0.89397 0.81370 0.12047 0.17017 0.23045 1.17448 0.81393 0.77562 0.32342 0.87672 0.82237 0.82568 -0.08743 -0.01243 0.14677 1.17441 0.81408 0.75322 0.53501 0.91365 0.89825 0.79062 -0.02595 0.14284 0.22622 1.17431 0.81413 0.74433 0.54488 0.93251 0.87989 0.82699 0.14515 0.08016 0.24517 1.17435 0.81432 0.74824 0.68592 0.70478 0.97480 0.95504 0.06754 0.22286 0.18938 0.51783 0.25566 0.51182 0.28838 0.51158 0.29083 0.51785 0.25743 0.51104 0.26832 0.51076 0.26673 0.50919 0.24848 0.51248 0.25968 0.51251 0.26018 0.50962 0.30362 0.51260 0.22786 0.51682 0.24775 0.51659 0.26347 0.51582 0.24273 0.51183 0.26827 0.51182 0.26811 0.51324 0.24325 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.275132 -0.076417 0.159708 -0.458788 -0.454886 0.488621 -0.749713 -0.646618 -0.556616 -0.439773 0.340866 -0.222360 -0.387517 -0.537228 0.226507 0.199806 0.197593 0.224727 0.220637 0.222507 0.242330 0.227840 0.227315 0.186758 0.259539 0.235432 0.219941 0.241450 0.219892 0.220071 0.243510 0.00000 7.80585291e-01 1.51320525e-01 4.52076263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9840 0.3846 1.1491 2.3248 -73.2439 -82.3350 -86.1249 0.0882 -0.6532 1.4124 7.3240 -1.7670 -5.5570 0.0882 -0.6532 1.4124 117.2485 7.1895 -8.5523 -2.2522 -11.2345 21.9090 -2.0210 -0.5058 3.9315 3.2442 -3295.7580 -737.9307 -488.5618 -86.3715 -20.3316 -6.0810 7.2020 32.1677 -13.0021 -689.8710 -689.0768 -203.6380 -4.2072 22.0781 -0.0084 0 -596.5904078 6.006E-9 1.986E-4 5.4452025,-1.3137433,-4.1314592,0.0655526,-0.4856391,1.0501021 C01 [X(C12H17N1O1)] 0.7805853 0.1513205 0.4520763 @ 0.000166826 0.000472203 0.000238827 0.000333822 -0.000039534 0.000412036 -0.000176727 0.000048099 -0.000158918 -0.000353071 0.000283370 -0.000106172 -0.000113379 -0.000263441 -0.000451239 0.000188345 0.000461109 0.000100772 0.000272501 -0.000209910 0.000442819 -0.000093319 0.000093476 -0.000225485 0.000088465 -0.000194665 -0.000021869 -0.000510486 -0.000172189 -0.000111093 0.000232062 -0.000694548 -0.000295181 0.000376495 0.000081479 0.000053070 -0.000078530 0.000172574 0.000067403 -0.000568604 -0.000021510 -0.000087365 0.000090520 -0.000237686 -0.000099688 0.000139490 -0.000104729 0.000028763 0.000009853 0.000053949 0.000157049 -0.000039538 0.000215148 0.000131502 -0.000049073 0.000061694 -0.000010822 0.000011059 -0.000028299 -0.000101809 -0.000122902 0.000028936 -0.000168767 -0.000073046 -0.000088661 0.000004118 -0.000094133 0.000009321 0.000041585 0.000107108 -0.000034541 0.000127447 -0.000079307 -0.000026781 -0.000041902 -0.000006395 0.000065529 0.000007431 0.000017899 0.000044998 0.000018623 0.000100528 0.000071937 0.000046987 0.000059700 0.000001022 0.000063638 0.000066965 0.000044291 -0.000039971 0.000096873 -0.000092641 -0.000021789 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000029816 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5157.inp" -scrdir="/scratch/" chk=000029816-Freq.chk nprocshared=8 mem=31GB #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 000029816 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000714 0.000210 0.095763 0.031072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.367152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.4641806596 174 404 174 52 52 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578752 0.000000 4.926034 2.156294 0.000000 5.256395 1.506715 1.574836 0.000000 6.182361 1.506521 1.576668 2.143339 0.000000 3.694396 3.477725 1.520677 2.648625 2.644258 0.000000 5.600296 3.015541 1.549053 2.586786 2.587235 2.524995 0.000000 7.385801 1.467936 3.476167 2.556462 2.556785 4.572621 4.480803 0.000000 2.380877 4.318439 2.548399 3.099717 3.843014 1.410756 3.382541 5.294917 0.000000 4.223141 4.354239 2.554411 3.880160 3.126162 1.422638 3.332058 5.355218 2.439281 0.000000 1.407150 5.651020 3.852949 4.486697 5.026847 2.456896 4.601239 6.539813 1.416622 2.819800 0.000000 3.758035 5.669576 3.848302 5.048174 4.494630 2.455205 4.556819 6.580009 2.813173 1.408486 2.434044 0.000000 2.498175 6.235309 4.376077 5.314334 5.305663 2.856238 5.098545 7.114141 2.459833 2.458599 1.415795 1.415287 0.000000 1.464735 7.954083 6.258059 6.680543 7.447825 4.909074 6.906150 8.719210 3.722743 5.131101 2.454433 4.300373 2.886630 0.000000 5.503221 2.206300 2.304681 1.104824 3.080786 3.361996 2.743831 3.181631 3.541521 4.694007 4.935437 5.808802 5.928702 6.965425 0.000000 4.769306 2.197808 2.241779 1.114237 2.720594 2.750508 3.512722 2.719843 2.875737 3.963970 4.126748 4.937818 5.024230 6.154203 1.815851 0.000000 6.076987 2.199845 2.242399 2.721626 1.114326 2.742606 3.511847 2.723682 3.895766 2.934247 4.888841 4.155979 5.009234 7.237659 3.794112 2.875335 0.000000 7.024532 2.206591 2.306069 3.080629 1.105076 3.354956 2.743099 3.183273 4.671812 3.537942 5.796640 4.921836 5.913923 8.247508 3.858393 3.793204 1.816047 0.000000 5.935013 3.767786 2.199702 3.541226 2.953173 2.781177 1.105628 5.200049 3.805339 3.109989 4.810716 4.276009 5.019215 7.111208 3.831219 4.391423 3.761334 2.791569 0.000000 5.141631 3.764412 2.198251 2.949151 3.540648 2.787023 1.105461 5.196213 3.193694 3.754441 4.346766 4.766739 5.031016 6.448932 2.787360 3.760060 4.390233 3.830054 1.786414 0.000000 6.570746 2.775635 2.186514 2.728966 2.726777 3.480731 1.104462 4.200117 4.334974 4.291238 5.625820 5.584528 6.167805 7.920773 2.693931 3.810988 3.808389 2.688653 1.797090 1.797267 0.000000 7.768528 2.113166 4.122605 2.879884 3.482300 5.265553 4.985349 1.105116 5.795195 6.213855 7.078861 7.416397 7.813674 9.141278 3.153968 3.002213 3.765306 4.105583 5.835578 5.551025 4.587183 0.000000 8.318747 2.113361 4.124246 3.482402 2.881614 5.265118 4.986290 1.105150 6.156459 5.850424 7.376680 7.115074 7.810421 9.624311 4.104036 3.762162 3.007872 3.157381 5.557046 5.832818 4.586438 1.786024 0.000000 7.005748 2.170534 3.713498 2.851987 2.851825 4.478799 4.984733 1.119552 5.091506 5.173261 6.193891 6.252868 6.718586 8.257245 3.643344 2.583593 2.586860 3.644350 5.660020 5.657029 4.923719 1.801207 1.801421 0.000000 2.544722 4.240336 2.780917 2.812502 4.149151 2.189198 3.511414 5.167811 1.095308 3.444729 2.160437 3.907996 3.436569 4.006579 2.962018 2.533628 4.346209 5.051647 4.186766 3.128603 4.307997 5.464898 6.134702 5.034529 0.000000 5.318870 4.272312 2.759551 4.173475 2.840865 2.184377 3.395000 5.247489 3.433607 1.095988 3.915772 2.174524 3.448354 6.204629 5.047583 4.418947 2.640767 2.940224 2.960748 4.070913 4.197565 6.203971 5.542163 5.155101 4.356907 0.000000 4.658969 6.455393 4.725397 5.995404 5.156661 3.447263 5.355827 7.314611 3.909230 2.172774 3.426085 1.096060 2.170961 4.958888 6.802987 5.910291 4.728308 5.425214 4.904764 5.647414 6.348422 8.222436 7.735589 6.963458 5.004017 2.501610 0.000000 2.792902 7.310818 5.469661 6.381088 6.366633 3.949896 6.150999 8.141876 3.458667 3.444844 2.194916 2.178268 1.093738 2.587201 6.975496 6.030511 6.007278 6.950916 6.014961 6.032089 7.231604 8.840092 8.833114 7.684068 4.345468 4.344070 2.494324 0.000000 2.134094 8.140276 6.552299 6.973185 7.565544 5.144568 7.380307 8.776455 4.094544 5.188737 2.779975 4.230116 2.875532 1.107579 7.397296 6.342443 7.193655 8.379453 7.552998 7.065684 8.396086 9.259622 9.641029 8.193543 4.506603 6.216792 4.756082 2.382926 0.000000 2.134032 8.402217 6.532071 7.163972 7.764422 5.140824 6.992111 9.291590 4.092116 5.182800 2.776242 4.223580 2.869065 1.107548 7.440913 6.777108 7.610168 8.455145 7.047977 6.501297 8.050481 9.771719 10.148356 8.901565 4.506814 6.211362 4.749922 2.377670 1.809059 0.000000 2.048244 8.569690 6.971685 7.215689 8.215739 5.727597 7.584126 9.290402 4.428836 6.108874 3.331381 5.366015 3.959367 1.099801 7.374923 6.643839 8.050403 9.064189 7.884967 7.026184 8.550593 9.603515 10.252760 8.831722 4.470198 7.196610 6.055062 3.680839 1.804821 1.804796 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,10,13,9,4,5,6,11,3,2,1/E:(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s3;s2;s6;s6;s1s9;s10;s11s12;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3749046 0.3447121 0.3191544 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= 7021 NPrTT= 35325 LenC2= 6490 LenP2D= 21818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.358612472879 -596.437914714745 -0.079302241865 -596.574906375679 -0.136991660934 -596.577108052652 -0.002201676973 -596.589737381838 -0.012629329186 -596.590263520589 -0.000526138751 -596.590276781236 -0.000013260647 -596.590281250122 -0.000004468886 -596.590426325350 -0.000145075228 -596.590426523175 -0.000000197825 -596.590426617655 -0.000000094480 -596.590426738621 -0.000000120966 -596.590426745323 -0.000000006702 -596.590426745534 -0.000000000210 -596.590426745596 -0.000000000062 -596.590426745592 0.000000000004 -596.590426746 16 5.935446079003e+02 -3.140818206800e+03 1.074218991494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699693. IVT= 112168 IEndB= 112168 NGot= 4160749568 MDV= 4044729476 LenX= 4044729476 LenY= 4044698759 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= 15225 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596616. 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= 15225 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= 6.61D-15 1.04D-09 XBig12= 2.56D+02 7.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 5.96D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.23D-01 4.92D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 7.00D-05 9.30D-04. 49 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 5.78D-09 6.22D-06. 5 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 2.61D-13 4.33D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.01D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.169 5.614 133.627 4.033 -9.900 99.981 284.255 18.963 260.110 14.579 -36.552 160.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100.300S Wed May 3 01:37:04 2017 -18.78898 -13.98090 -9.96058 -9.94927 -9.91544 -9.91133 -9.91072 -9.91000 -9.90523 -9.90411 -9.90200 -9.89565 -9.89460 -9.87795 -0.96365 -0.85054 -0.77347 -0.71555 -0.68249 -0.66369 -0.62868 -0.62534 -0.60460 -0.56410 -0.53785 -0.52065 -0.48286 -0.46448 -0.43052 -0.42734 -0.42221 -0.41611 -0.41014 -0.39400 -0.37710 -0.37016 -0.36132 -0.35953 -0.34906 -0.33866 -0.33320 -0.32745 -0.32013 -0.29540 -0.29357 -0.28201 -0.27371 -0.26676 -0.26365 -0.21670 -0.18951 -0.15780 -0.03361 -0.02255 0.04536 0.05554 0.09069 0.09444 0.09792 0.09886 0.10426 0.11810 0.12238 0.12580 0.13382 0.14407 0.14856 0.16046 0.16184 0.16932 0.17410 0.17450 0.17780 0.18099 0.19114 0.19659 0.20101 0.21087 0.21657 0.21855 0.23120 0.23327 0.24030 0.26591 0.26791 0.27373 0.27808 0.28721 0.29653 0.30012 0.30436 0.30858 0.33613 0.35126 0.35609 0.36190 0.37228 0.37835 0.38332 0.38464 0.39113 0.40268 0.41179 0.42026 0.42131 0.44012 0.44543 0.45737 0.45855 0.47101 0.47462 0.49073 0.52696 0.53429 0.54432 0.58437 0.59615 0.61019 0.64348 0.64985 0.65581 0.67858 0.72703 0.75366 0.75928 0.76614 0.79779 0.80089 0.82823 0.86039 0.87198 0.91340 0.93480 0.95070 0.96250 0.96665 0.99293 1.03617 1.04455 1.04894 1.05770 1.07169 1.08949 1.09985 1.11530 1.12383 1.13726 1.14754 1.16195 1.18467 1.21281 1.21772 1.25408 1.26090 1.30770 1.32113 1.39234 1.48686 1.58089 1.78393 22.33083 22.51394 22.54220 22.54751 22.55822 22.58908 22.61822 22.64470 22.67196 22.71610 22.73017 22.79504 31.54575 41.56072 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.275148 -0.076414 0.159938 -0.458908 -0.454781 0.488634 -0.749811 -0.646638 -0.556630 -0.439875 0.340949 -0.222397 -0.387544 -0.537196 0.226507 0.199820 0.197538 0.224698 0.220643 0.222505 0.242334 0.227844 0.227318 0.186758 0.259559 0.235454 0.219952 0.241451 0.219878 0.220058 0.243505 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 O N C C C C C C C C C C C C -0.275148 -0.076414 0.159938 -0.032582 -0.032545 0.488634 -0.064330 -0.004718 -0.297072 -0.204421 0.340949 -0.002444 -0.146092 0.146247 0.00000 -7.69855056e-01 2.01701381e-01 -4.50900449e-01 1.81169483e+02 5.61370110e+00 1.33627250e+02 4.03294669e+00 -9.89968571e+00 9.99811762e+01 -14.8090 -3.4788 -0.0007 -0.0006 0.0003 4.8075 22.9466 61.2112 91.5967 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 22.3275 61.1997 91.5951 111.7725 144.3119 195.0640 215.0883 240.9238 249.9090 259.4262 263.1040 283.6624 293.4327 316.2457 328.5468 409.1508 425.2847 466.7376 497.1742 548.7282 618.7105 639.6780 693.8026 705.1172 784.3030 788.1683 865.2006 872.8302 892.4503 903.5688 909.0857 951.1902 954.8970 962.3603 963.8681 982.5379 1010.4650 1075.3302 1085.1178 1093.6349 1096.3846 1110.9169 1143.2206 1145.0321 1150.6310 1164.0576 1179.1893 1183.9439 1210.9297 1224.1764 1267.1599 1283.8623 1290.1666 1322.3965 1380.9058 1387.6393 1424.8085 1427.3306 1442.7205 1462.8760 1463.3467 1465.0109 1467.9870 1473.0517 1473.5630 1476.1555 1481.4857 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