Gaussian 09 GINC-KIMIK2032 CBGUSER 000203103 EM64L-G09RevD.01 6-Nov-2017 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 262.15349999999984 0 1 AuxInfo=1/0/N:19,20,18,17,14,13,10,9,15,8,12,11,7,16,6,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s6;s4s5s6;s13;s14s17;s15;s15;s7;s8;s9;s9;s10;s10;s3;s13;s15;s14;s6;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9231.inp" -scrdir="/scratch/" chk=000203103.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203103 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 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 20 20 7 11 9 12 8 27 10 16 16 15 16 31 8 9 21 10 22 23 24 25 26 12 13 14 17 28 18 30 19 20 29 18 32 33 34 35 36 37 38 39 1.4639 1.388 1.4534 1.385 1.4386 0.9877 1.453 1.4014 1.2126 1.4978 1.3808 1.0172 1.543 1.532 1.1136 1.5355 1.118 1.1075 1.1029 1.1077 1.1051 1.413 1.3964 1.3972 1.3993 1.0879 1.399 1.088 1.5296 1.5307 1.1266 1.3995 1.0889 1.0891 1.0972 1.0958 1.0981 1.0979 1.0968 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 9 8 10 15 15 16 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 23 4 4 4 8 8 25 1 1 12 2 2 11 11 11 17 12 12 18 6 6 6 19 19 20 4 4 5 13 13 18 14 14 17 15 15 15 34 34 35 15 15 15 37 37 38 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 27 16 16 31 31 8 9 21 9 21 21 7 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 17 28 28 18 30 30 19 20 29 20 29 29 5 6 6 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.5818 113.4657 109.4502 116.2343 120.373 118.1988 119.8382 103.9951 110.0255 106.6246 113.0116 111.5646 111.1807 104.2832 110.6387 107.5838 112.4826 111.1339 110.453 110.0774 102.9394 108.1161 112.3801 112.6468 110.1674 108.402 110.6543 101.6052 111.6327 113.4489 110.6342 122.2536 116.9418 120.7938 122.1332 117.3695 120.4712 118.4041 119.9418 121.6534 118.5249 119.8121 121.6629 108.1808 109.9384 107.513 111.835 109.8139 109.4562 122.8164 108.0247 129.1029 120.8774 119.3206 119.8012 120.9208 119.3127 119.7662 110.6868 112.6675 111.5283 107.1003 107.1911 107.393 111.4458 110.9403 112.6059 107.0368 107.3692 107.1612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 7 7 12 12 12 9 9 27 27 27 16 16 16 10 10 16 16 16 31 31 31 15 15 31 31 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 1 1 13 13 1 1 12 12 2 2 11 11 11 11 28 28 12 12 30 30 6 6 6 20 20 20 29 29 29 6 6 6 19 19 19 29 29 29 13 13 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 16 16 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 8 9 21 12 13 7 23 24 11 14 7 10 22 8 25 26 5 6 19 20 29 19 20 29 4 5 4 5 3 10 22 3 10 22 3 10 22 2 23 24 2 23 24 2 23 24 4 25 26 4 25 26 4 25 26 2 14 2 14 17 28 17 28 18 30 18 30 18 32 18 32 17 33 17 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 33 14 33 -166.03 -44.7218 75.9528 16.5212 -164.6652 -46.9694 -166.9643 76.461 18.655 -163.1941 -161.2648 -40.0967 80.6382 79.4488 -43.2771 -160.7856 -2.3171 -179.8202 -140.3244 97.2928 -21.786 54.0726 -68.3102 172.611 -173.113 9.5912 -7.7455 174.9588 155.474 35.5404 -88.8917 36.1808 -83.7528 151.8151 -89.9722 150.0942 25.6621 61.1685 175.2685 -59.5763 176.919 -68.9811 56.1742 -56.7231 57.3768 -177.4679 54.4002 176.5306 -57.6488 170.5806 -67.289 58.5315 -64.6128 57.5176 -176.6618 -2.2021 179.7032 179.0291 0.9344 -179.2798 1.0219 -0.4478 179.8539 -178.7655 1.2616 -0.5823 179.4448 -0.3664 179.9552 179.3265 -0.3519 -0.2293 179.9575 179.7431 -0.0702 175.6557 -64.455 56.4084 -63.1289 56.7605 177.6239 58.5914 178.4807 -60.6559 -60.1449 -179.3122 60.5849 179.6622 60.495 -59.608 57.7364 -61.4309 178.4661 0.7156 -179.472 -179.6076 0.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10286 LenP2D= 32377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00160 0.00180 0.00311 0.00353 0.00373 0.00558 0.00842 0.00906 0.01232 0.01276 0.01736 0.01887 0.01978 0.02008 0.02097 0.02099 0.02108 0.02114 0.02119 0.02126 0.03810 0.03910 0.04199 0.04438 0.04651 0.05132 0.05199 0.05430 0.05448 0.05536 0.05596 0.05646 0.05853 0.05928 0.05970 0.07081 0.07598 0.08282 0.10737 0.11354 0.11502 0.12898 0.14655 0.15504 0.15837 0.15845 0.15957 0.15993 0.15999 0.15999 0.16001 0.16012 0.16067 0.16091 0.16249 0.16949 0.17037 0.17752 0.18681 0.19303 0.20201 0.21108 0.21329 0.21998 0.22962 0.24161 0.24483 0.24943 0.25065 0.27206 0.28078 0.28886 0.29264 0.29544 0.30432 0.31169 0.31794 0.32178 0.32352 0.32857 0.33103 0.33323 0.33520 0.33893 0.33935 0.34006 0.34122 0.34172 0.34287 0.34871 0.34927 0.35018 0.35052 0.35121 0.36109 0.37741 0.39725 0.40636 0.41892 0.44141 0.44697 0.44795 0.45537 0.45936 0.46089 0.46499 0.47203 0.49223 0.49920 0.87853 RFO step: Lambda=-6.32758835D-09. 1 2 3 0.00178424 0.00000195 0.00000000 0.00000118 0.00000002 0.00000002 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 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.80416 2.67689 2.79622 2.67394 2.78018 1.87443 2.81187 2.69891 2.37406 2.80242 2.58891 1.93014 2.90340 2.90186 2.09426 2.90417 2.09719 2.07680 2.09274 2.08280 2.08202 2.68848 2.66284 2.66391 2.66775 2.06858 2.66761 2.06847 2.91193 2.92328 2.08965 2.67698 2.06893 2.06907 2.08558 2.09297 2.08702 2.08526 2.08868 2.08981 1.97577 1.97503 1.86914 2.01542 2.12900 2.08773 2.06116 1.85358 1.91230 1.89634 2.01005 1.89862 1.89030 1.83445 1.93402 1.92916 1.99365 1.88962 1.88262 1.90839 1.85313 1.89873 1.93345 1.94163 1.92603 1.88108 1.92108 1.81829 1.93515 1.95547 1.94805 2.12807 2.05818 2.09693 2.13102 2.06001 2.09215 2.09151 2.06816 2.12347 2.09318 2.06685 2.12311 1.90324 1.94058 1.85466 1.96052 1.91240 1.88929 2.16354 1.90320 2.21644 2.09571 2.08774 2.09971 2.09657 2.08771 2.09889 1.92081 1.93851 1.94246 1.87530 1.88978 1.89501 1.92580 1.92593 1.93580 1.88802 1.89775 1.88937 -2.99324 -0.81195 1.25018 0.26221 -2.87752 -0.82844 -2.91512 1.29521 0.28030 -2.86401 -3.01611 -0.85416 1.23198 1.69974 -0.41271 -2.50345 -0.02485 3.11948 -2.70490 1.40717 -0.64492 0.54912 -1.62200 2.60910 -3.10983 0.03461 -0.07902 3.06542 3.12830 1.00477 -1.09288 1.00847 -1.11506 3.07047 -1.11664 3.04301 0.94536 1.11493 -3.13182 -0.98264 -3.08055 -1.04411 1.10507 -0.95095 1.08548 -3.04852 0.98630 3.08994 -1.00404 3.05408 -1.12548 1.06373 -1.12755 0.97608 -3.11790 0.02517 -3.11366 -3.11832 0.02603 3.12580 -0.00597 -0.01396 3.13746 3.12830 -0.00357 -0.01595 3.13537 -0.00804 -3.14089 3.12341 -0.00944 -0.00600 -3.14020 3.12555 -0.00865 3.10815 -1.10056 1.01306 -1.01570 1.05879 -3.11078 1.08485 -3.12386 -1.01023 -0.99912 -3.08464 1.10492 -3.13750 1.06017 -1.03345 1.03183 -1.05369 3.13587 0.01812 -3.13092 -3.13228 0.00187 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00005 0.00002 -0.00002 -0.00008 -0.00003 0.00002 0.00008 0.00005 0.00001 0.00005 -0.00009 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00010 0.00014 -0.00012 0.00003 -0.00013 0.00013 0.00012 -0.00005 -0.00001 -0.00007 -0.00001 0.00011 0.00004 0.00009 0.00000 -0.00009 -0.00003 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00005 -0.00024 0.00000 0.00012 0.00001 0.00006 0.00005 -0.00005 0.00002 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00018 0.00002 0.00000 -0.00008 0.00001 0.00006 -0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00011 -0.00003 -0.00009 0.00009 -0.00010 0.00001 -0.00006 0.00005 0.00003 0.00007 -0.00040 -0.00046 -0.00046 0.00053 0.00050 0.00050 0.00044 0.00051 -0.00045 -0.00047 0.00079 0.00081 0.00076 0.00214 0.00227 0.00215 -0.00060 -0.00044 -0.00288 -0.00283 -0.00284 -0.00421 -0.00416 -0.00417 -0.00121 -0.00105 0.00010 0.00026 -0.00038 -0.00043 -0.00044 -0.00032 -0.00037 -0.00038 -0.00044 -0.00049 -0.00050 -0.00006 -0.00005 -0.00008 -0.00015 -0.00013 -0.00017 0.00001 0.00003 -0.00001 -0.00046 -0.00061 -0.00050 -0.00036 -0.00051 -0.00040 -0.00035 -0.00050 -0.00039 -0.00008 -0.00005 -0.00006 -0.00003 0.00006 0.00006 0.00004 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00032 -0.00041 -0.00021 -0.00038 -0.00047 -0.00027 -0.00047 -0.00056 -0.00035 -0.00010 -0.00011 -0.00017 0.00002 0.00001 -0.00004 0.00007 0.00006 0.00000 -0.00002 0.00001 -0.00003 0.00000 2.80421 2.67692 2.79621 2.67386 2.78015 1.87445 2.81194 2.69896 2.37407 2.80246 2.58883 1.93011 2.90343 2.90182 2.09426 2.90419 2.09719 2.07680 2.09274 2.08278 2.08201 2.68848 2.66283 2.66393 2.66775 2.06858 2.66759 2.06846 2.91188 2.92328 2.08969 2.67698 2.06893 2.06906 2.08557 2.09295 2.08703 2.08523 2.08866 2.08978 1.97567 1.97516 1.86903 2.01545 2.12888 2.08786 2.06128 1.85353 1.91229 1.89627 2.01003 1.89873 1.89034 1.83455 1.93402 1.92907 1.99361 1.88963 1.88264 1.90842 1.85311 1.89873 1.93349 1.94163 1.92599 1.88084 1.92108 1.81842 1.93516 1.95553 1.94810 2.12802 2.05820 2.09696 2.13107 2.05999 2.09212 2.09150 2.06817 2.12347 2.09318 2.06685 2.12312 1.90313 1.94059 1.85484 1.96054 1.91239 1.88921 2.16355 1.90326 2.21637 2.09570 2.08775 2.09970 2.09658 2.08771 2.09888 1.92071 1.93852 1.94257 1.87527 1.88969 1.89510 1.92570 1.92594 1.93574 1.88807 1.89778 1.88945 -2.99364 -0.81241 1.24971 0.26274 -2.87701 -0.82794 -2.91468 1.29573 0.27985 -2.86448 -3.01532 -0.85335 1.23275 1.70188 -0.41043 -2.50130 -0.02545 3.11904 -2.70778 1.40434 -0.64776 0.54491 -1.62616 2.60493 -3.11103 0.03357 -0.07892 3.06568 3.12792 1.00434 -1.09332 1.00815 -1.11543 3.07009 -1.11708 3.04252 0.94486 1.11486 -3.13187 -0.98272 -3.08070 -1.04424 1.10490 -0.95094 1.08551 -3.04853 0.98584 3.08933 -1.00454 3.05371 -1.12599 1.06332 -1.12791 0.97558 -3.11829 0.02510 -3.11371 -3.11838 0.02600 3.12586 -0.00591 -0.01393 3.13749 3.12832 -0.00356 -0.01594 3.13536 -0.00805 -3.14089 3.12339 -0.00945 -0.00598 -3.14021 3.12558 -0.00865 3.10783 -1.10097 1.01286 -1.01607 1.05832 -3.11105 1.08438 -3.12441 -1.01059 -0.99922 -3.08475 1.10476 -3.13747 1.06019 -1.03350 1.03190 -1.05363 3.13587 0.01810 -3.13091 -3.13231 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.008359 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.798524e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 20 20 7 11 9 12 8 27 10 16 16 15 16 31 8 9 21 10 22 23 24 25 26 12 13 14 17 28 18 30 19 20 29 18 32 33 34 35 36 37 38 39 1.4839 1.4166 1.4797 1.415 1.4712 0.9919 1.488 1.4282 1.2563 1.483 1.37 1.0214 1.5364 1.5356 1.1082 1.5368 1.1098 1.099 1.1074 1.1022 1.1018 1.4227 1.4091 1.4097 1.4117 1.0946 1.4116 1.0946 1.5409 1.5469 1.1058 1.4166 1.0948 1.0949 1.1036 1.1076 1.1044 1.1035 1.1053 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 9 8 10 15 15 16 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 23 4 4 4 8 8 25 1 1 12 2 2 11 11 11 17 12 12 18 6 6 6 19 19 20 4 4 5 13 13 18 14 14 17 15 15 15 34 34 35 15 15 15 37 37 38 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 27 16 16 31 31 8 9 21 9 21 21 7 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 13 13 11 14 14 17 28 28 18 30 30 19 20 29 20 29 29 5 6 6 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.2033 113.1607 107.094 115.475 121.9829 119.6184 118.0959 106.2024 109.5666 108.6523 115.1672 108.783 108.3062 105.1065 110.8111 110.533 114.2275 108.267 107.8664 109.3427 106.1764 108.7895 110.7786 111.247 110.3536 107.7777 110.0699 104.1805 110.8761 112.0402 111.6152 121.9296 117.925 120.1452 122.0983 118.0301 119.8714 119.8348 118.4968 121.666 119.9303 118.4218 121.6455 109.0476 111.1871 106.2645 112.3296 109.5724 108.2485 123.9618 109.0454 126.9926 120.0751 119.6186 120.3044 120.1243 119.6168 120.2575 110.0542 111.0683 111.2948 107.4465 108.2765 108.5761 110.34 110.3474 110.9132 108.1756 108.7333 108.2532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 7 7 12 12 12 9 9 27 27 27 16 16 16 10 10 16 16 16 31 31 31 15 15 31 31 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 1 1 13 13 1 1 12 12 2 2 11 11 11 11 28 28 12 12 30 30 6 6 6 20 20 20 29 29 29 6 6 6 19 19 19 29 29 29 13 13 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 16 16 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 8 9 21 12 13 7 23 24 11 14 7 10 22 8 25 26 5 6 19 20 29 19 20 29 4 5 4 5 3 10 22 3 10 22 3 10 22 2 23 24 2 23 24 2 23 24 4 25 26 4 25 26 4 25 26 2 14 2 14 17 28 17 28 18 30 18 30 18 32 18 32 17 33 17 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 33 14 -171.4998 -46.5214 71.6298 15.0235 -164.8697 -47.4659 -167.0241 74.2102 16.0599 -164.0956 -172.8102 -48.9397 70.5875 97.3881 -23.6465 -143.437 -1.424 178.7331 -154.9793 80.6249 -36.9512 31.4623 -92.9336 149.4903 -178.1799 1.9831 -4.5275 175.6356 179.2386 57.5689 -62.6177 57.7813 -63.8884 175.925 -63.9785 174.3518 54.1651 63.8807 -179.44 -56.301 -176.5027 -59.8233 63.3157 -54.4857 62.1937 -174.6674 56.5111 177.0404 -57.5275 174.9857 -64.485 60.9471 -64.604 55.9253 -178.6426 1.4423 -178.3995 -178.6668 1.4914 179.0952 -0.3418 -0.8 179.763 179.2382 -0.2048 -0.9136 179.6433 -0.4607 -179.9599 178.958 -0.5411 -0.344 -179.9204 179.0806 -0.4958 178.0836 -63.0573 58.0443 -58.1951 60.664 -178.2345 62.1572 -178.9837 -57.8822 -57.2455 -176.7367 63.3074 -179.7654 60.7434 -59.2125 59.1195 -60.3717 179.6724 1.0379 -179.3883 -179.4664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.132109 9.482041 6.924260 4.192931 2.924759 2.741862 7.399043 6.183135 8.231458 5.083888 8.351889 9.424580 8.680755 10.655553 2.190280 3.008095 10.001159 10.916862 3.518771 1.103471 8.153271 5.905083 8.641291 7.798342 4.711798 5.648350 6.378609 8.036163 2.498331 11.497238 3.458448 10.420391 11.945126 3.811994 3.842346 4.365609 0.000000 8.634224 11.014639 8.059716 5.462326 4.234833 3.454609 8.806037 7.483445 9.726333 6.554733 9.909912 11.001010 10.236040 12.264119 2.191731 4.207256 11.581617 12.530111 2.827654 1.105281 9.449099 7.072936 10.045627 9.382310 6.300795 7.173242 7.393078 9.541930 2.507561 13.109848 4.048164 11.976360 13.570018 2.612498 3.207136 3.831112 1.788906 0.000000 8.288469 10.337908 7.337481 4.610609 4.149590 2.799030 8.286274 6.926153 8.971796 5.814799 9.563820 10.493915 10.071252 11.783010 2.199382 3.690745 11.405287 12.200721 2.824515 1.105881 9.036013 6.769467 9.191715 8.520531 5.743379 6.206266 6.609290 9.532077 3.094259 12.533080 3.031429 11.917452 13.246082 3.151498 2.647271 3.846710 1.795678 1.791735 0.000000 0.8648459 0.1192696 0.1083864 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10205 LenP2D= 31996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.131285464482 -974.126032818010 0.005252646471 -974.412168450136 -0.286135632125 -974.380642349819 0.031526100317 -974.511395492129 -0.130753142310 -974.525655547374 -0.014260055245 -974.526344713119 -0.000689165745 -974.526522970022 -0.000178256903 -974.526532003390 -0.000009033368 -974.526566360970 -0.000034357579 -974.526566223526 0.000000137444 -974.526566629693 -0.000000406167 -974.526566688884 -0.000000059191 -974.526566703835 -0.000000014951 -974.526566704996 -0.000000001161 -974.526566705081 -0.000000000084 -974.526566705116 -0.000000000035 -974.526566705 17 9.707674926716e+02 -5.396662532723e+03 1.892287558624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76226702e+00 5.22761276e-02 8.16756612e-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 35 36 37 38 39 8 8 8 8 8 7 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 1 1 1 -0.007042493 -0.004960543 -0.000651937 0.007610009 0.009731634 -0.000712714 -0.004641295 0.023142427 0.008151333 -0.007865249 0.011228189 0.016195442 0.008964461 -0.035902793 -0.053147959 -0.004600639 -0.013979576 -0.017046150 -0.010882094 -0.001592654 -0.005940024 0.004044963 -0.001111592 -0.011623730 -0.003325375 0.018538014 -0.001391127 0.009716844 -0.010725886 0.001130317 0.003933655 -0.005691164 0.001331495 0.005405378 -0.002864662 -0.002320290 0.002915282 -0.002141946 0.000607756 0.002674094 -0.002391747 -0.000682092 0.009359649 0.005514172 -0.001826810 -0.022493613 0.033430580 0.045914581 0.001393963 -0.013248743 -0.001790531 0.013136975 0.000090031 0.001862408 -0.003645307 0.003590051 -0.007593852 -0.000431781 -0.008874079 -0.001996137 -0.000699812 0.004806549 0.005189090 0.005288032 -0.006824354 0.006019902 -0.006681864 -0.007352791 0.001951388 -0.005020528 -0.001090883 0.001207369 0.000284654 0.005014530 0.000397107 0.005356699 0.000014998 -0.004827969 -0.003587433 -0.000524873 -0.000062463 -0.003646445 -0.001822526 -0.000854979 -0.000445983 0.004921587 0.013251837 0.001294015 0.003805983 0.000793823 0.002471828 0.001629129 0.002796751 0.001661384 -0.004066210 -0.000461877 0.004139153 -0.001164289 0.000452594 -0.004421085 -0.002551977 -0.002072166 -0.000926802 0.000209843 0.007768827 0.003000949 0.002414377 -0.002279414 0.004106218 -0.002391047 -0.000579055 -0.005081287 -0.001409246 -0.003315091 -0.001319121 0.004601489 0.006154347 0.053147959 0.010244956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.541885696766 -974.541974434045 -0.000088737278 -974.541972654303 0.000001779741 -974.541926461269 0.000046193035 -974.541926270792 0.000000190476 -974.541926735896 -0.000000465104 -974.541926930076 -0.000000194180 -974.541926960262 -0.000000030187 -974.541926961017 -0.000000000754 -974.541926961048 -0.000000000031 -974.541926961061 -0.000000000014 -974.541926961 11 9.699515305773e+02 -5.346064384881e+03 1.867471258338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.808167 -18.795826 -18.792418 -18.770260 -18.751996 -14.036495 -10.049716 -9.971492 -9.968137 -9.961206 -9.960179 -9.958639 -9.957567 -9.955919 -9.904564 -9.902719 -9.902266 -9.900922 -9.900574 -9.892732 -1.010062 -0.987871 -0.953836 -0.943888 -0.927091 -0.862718 -0.777056 -0.732325 -0.720158 -0.684072 -0.672473 -0.647199 -0.633407 -0.619360 -0.574870 -0.556129 -0.549464 -0.544013 -0.510963 -0.501323 -0.488021 -0.464009 -0.460421 -0.446352 -0.440680 -0.425453 -0.415814 -0.410152 -0.403031 -0.395410 -0.389362 -0.384398 -0.381824 -0.378865 -0.369334 -0.356885 -0.351469 -0.349737 -0.342299 -0.328429 -0.323427 -0.319662 -0.318758 -0.312359 -0.311095 -0.298571 -0.286369 -0.272917 -0.261911 -0.257964 -0.239552 -0.228245 -0.226406 -0.205840 -0.183564 -0.031748 -0.021133 -0.013568 0.005775 0.037964 0.058531 0.064358 0.074510 0.082053 0.085543 0.098877 0.104049 0.105963 0.109967 0.116481 0.122196 0.131444 0.139004 0.140431 0.142631 0.145077 0.150467 0.151964 0.153987 0.159878 0.163290 0.164998 0.171629 0.177843 0.181752 0.184965 0.194354 0.203898 0.209802 0.221275 0.226771 0.241203 0.242657 0.254508 0.258501 0.261891 0.266158 0.271373 0.276674 0.280443 0.283815 0.292504 0.304074 0.313126 0.322228 0.323908 0.330400 0.339988 0.349373 0.354619 0.358651 0.363329 0.367379 0.369397 0.377062 0.381237 0.387649 0.393168 0.397136 0.400028 0.410346 0.415346 0.416962 0.424723 0.428811 0.441940 0.457595 0.464150 0.475035 0.483966 0.494290 0.499365 0.520192 0.526311 0.556727 0.579602 0.593847 0.602864 0.613238 0.618821 0.628715 0.633288 0.655489 0.667691 0.695232 0.701791 0.721321 0.747600 0.765374 0.779965 0.820956 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85931 0.94437 0.92763 1.05609 1.03871 1.32449 0.29611 0.24931 0.47142 1.13237 0.85931 0.94851 0.91085 1.04077 1.08493 1.29095 0.25317 0.29416 0.44414 1.13234 0.85948 0.94257 0.92702 1.07890 1.01514 1.34520 0.31211 0.32534 0.53088 1.13238 0.85936 0.94424 0.90167 0.98849 1.17540 1.25471 0.22259 0.39672 0.45538 1.13252 0.85919 0.97357 0.85263 1.25746 1.05124 1.07519 0.41208 0.28140 0.37718 1.15912 0.83119 0.82264 0.70384 0.94881 1.03638 1.13720 0.09115 0.25153 0.39829 1.17443 0.81396 0.74531 0.57037 0.90380 0.70570 0.94477 0.04176 0.01201 0.14588 1.17443 0.81399 0.74424 0.57878 0.89343 0.72257 0.93642 0.12412 -0.00285 0.13080 1.17437 0.81413 0.74526 0.62979 0.69388 0.98745 0.91844 0.05808 0.22769 0.10786 1.17440 0.81412 0.74671 0.63562 0.66962 0.98491 0.93632 0.04105 0.21769 0.15004 1.17437 0.81401 0.76917 0.26913 0.75670 0.94180 0.85929 0.02814 -0.04198 0.18325 1.17437 0.81402 0.76834 0.27346 0.94690 0.77034 0.84134 -0.06457 0.03829 0.18931 1.17435 0.81410 0.74916 0.55980 0.93158 0.89709 0.79888 0.07633 0.13606 0.23609 1.17435 0.81410 0.74898 0.56218 0.90613 0.91818 0.80373 0.12370 0.09469 0.23114 1.17439 0.81422 0.73614 0.53381 0.80637 0.85606 0.91313 0.03279 0.03632 0.13567 1.17453 0.81436 0.80063 0.13628 0.85012 0.82362 0.79333 0.06531 0.10360 0.14465 1.17440 0.81418 0.75295 0.52516 0.90072 0.91965 0.78889 -0.01904 0.13932 0.23079 1.17440 0.81418 0.75314 0.52392 0.93367 0.88946 0.78549 0.13111 0.00277 0.21714 1.17424 0.81433 0.72462 0.69884 0.89051 0.90036 0.92046 0.16990 0.19921 0.21128 1.17426 0.81434 0.72714 0.68015 0.92554 0.89070 0.89032 0.22497 0.16529 0.16782 0.51259 0.21485 0.51368 0.23462 0.50978 0.22572 0.51303 0.26987 0.50348 0.22479 0.51470 0.24587 0.48106 0.15719 0.51122 0.23711 0.51345 0.24241 0.51144 0.23968 0.49079 0.19074 0.51569 0.25604 0.51575 0.25609 0.50901 0.26336 0.50939 0.28533 0.50958 0.25655 0.50904 0.23994 0.50952 0.27742 0.50942 0.28875 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 35 36 37 38 39 O O O O O N 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 H H H -0.299803 -0.259160 -0.468977 -0.330931 -0.272448 -0.380154 -0.057980 -0.115922 -0.356968 -0.370500 0.246124 0.248206 -0.373444 -0.377169 -0.038909 0.293559 -0.227024 -0.225278 -0.703749 -0.660531 0.272553 0.251706 0.264501 0.217098 0.271726 0.239427 0.361749 0.251675 0.244138 0.248881 0.318472 0.228273 0.228160 0.227629 0.205285 0.233866 0.251017 0.213064 0.201837 0.00000 -1.83286570e+00 3.64183231e-01 4.81956362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6587 0.9257 1.2250 4.9052 -90.6091 -120.8629 -118.7016 -11.0273 -1.7271 2.1616 19.4488 -10.8051 -8.6437 -11.0273 -1.7271 2.1616 -105.2603 -31.5194 -0.9441 16.8487 -12.0952 3.4130 4.1158 1.6101 -3.3974 4.6765 -9569.8084 -1375.2973 -379.1767 12.7520 202.5387 79.2769 -33.8927 191.3943 -83.8714 -2010.9898 -1976.8037 -296.7685 31.7279 18.8234 71.1562 0 -974.541927 6.981E-9 5.356E-6 14.45968,-8.0332971,-6.4263829,-8.1985476,-1.284041,1.6070824 C01 [X(C14H19N1O5)] -1.8328657 0.3641832 0.4819564 @ 0.000000839 -0.000007157 -0.000000864 -0.000002978 -0.000000386 -0.000001680 0.000001521 0.000007784 -0.000010459 -0.000007258 0.000009385 -0.000009682 0.000006894 -0.000008396 -0.000008726 0.000005663 0.000001851 0.000012704 0.000002036 0.000008089 0.000002175 -0.000003774 -0.000008355 -0.000002559 0.000000695 -0.000000882 -0.000006238 0.000018048 -0.000009109 0.000006409 0.000001320 0.000005514 0.000002934 -0.000002878 0.000001294 -0.000000529 0.000001370 -0.000001219 0.000001809 0.000000725 0.000000011 -0.000000232 0.000000992 0.000007084 -0.000014538 -0.000015225 0.000007424 0.000018981 -0.000000245 0.000002248 0.000003274 -0.000000392 0.000002731 0.000002158 0.000001975 -0.000002194 0.000005068 -0.000006551 -0.000009759 0.000009779 0.000003003 -0.000004153 -0.000002147 0.000001005 0.000002866 -0.000000922 -0.000001160 0.000002553 -0.000002179 -0.000000887 0.000004321 -0.000000657 -0.000000386 0.000002674 -0.000000813 -0.000002329 0.000002314 -0.000002317 -0.000004895 -0.000002520 0.000002233 0.000001645 0.000000507 0.000003436 -0.000004072 -0.000009071 -0.000006279 -0.000001085 0.000002233 -0.000000544 0.000001795 0.000000584 -0.000003740 0.000001230 0.000001449 0.000004585 -0.000000541 0.000001856 0.000002004 0.000001296 -0.000002758 -0.000002085 0.000000170 -0.000009981 -0.000001238 -0.000000542 -0.000006568 -0.000001839 -0.000001059 0.000005984 -0.000000697 0.000002488 0.000002823 0.000003908 0.000001548 -0.000001070 -0.000000491 262.15349999999984 AuxInfo=1/0/N:19,20,18,17,14,13,10,9,15,8,12,11,7,16,6,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s6;s4s5s6;s13;s14s17;s15;s15;s7;s8;s9;s9;s10;s10;s3;s13;s15;s14;s6;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000203103 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:19,20,18,17,14,13,10,9,15,8,12,11,7,16,6,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s6;s4s5s6;s13;s14s17;s15;s15;s7;s8;s9;s9;s10;s10;s3;s13;s15;s14;s6;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16318.inp" -scrdir="/scratch/" chk=000203103-Freq.chk nprocshared=4 mem=7GB #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 000203103 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 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000259 0.000057 0.075299 0.027723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.0996933130 238 556 238 75 75 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 39 39 39 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 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,17,14,13,10,9,15,8,12,11,7,16,6,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s6;s4s5s6;s13;s14s17;s15;s15;s7;s8;s9;s9;s10;s10;s3;s13;s15;s14;s6;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923910 0.000000 3.680017 4.221689 0.000000 4.292286 5.904356 2.840412 0.000000 4.423461 6.919297 4.499860 2.371230 0.000000 6.143537 8.105811 4.702222 2.278948 2.350833 0.000000 1.483895 2.460236 2.388136 3.846934 4.663071 5.880723 0.000000 2.415537 3.864728 1.471208 2.443828 3.509611 4.405570 1.536413 0.000000 2.467034 1.479699 2.909246 4.482189 5.738414 6.713443 1.535596 2.593312 0.000000 2.918016 4.538386 2.476465 1.487976 2.786520 3.645041 2.580749 1.536821 3.183412 0.000000 1.416550 2.483066 4.800604 5.621349 5.741956 7.525077 2.421761 3.711598 2.780432 4.182247 0.000000 2.482405 1.414989 5.009767 6.294629 6.838350 8.381710 2.778396 4.264774 2.416340 4.836930 1.422683 0.000000 2.421119 3.761569 6.055299 6.541780 6.200322 8.235867 3.710817 4.835407 4.178187 5.158828 1.409116 2.454212 0.000000 3.759963 2.421600 6.383595 7.673876 8.123632 9.751316 4.177302 5.672547 3.705105 6.202718 2.451319 1.409683 2.832613 0.000000 7.193342 9.395686 6.053546 3.697533 2.922762 1.482974 7.098508 5.662575 8.051283 4.950122 8.564908 9.547433 9.111942 10.889703 0.000000 4.813352 6.921358 3.934560 1.428202 1.256301 1.369993 4.687095 3.301805 5.586840 2.466159 6.183496 7.091753 6.869290 8.444138 2.495657 0.000000 3.719004 4.240376 7.233421 7.875621 7.593801 9.625242 4.847605 6.113094 5.031012 6.453877 2.440873 2.825963 1.411713 2.450857 10.509705 8.256986 0.000000 4.238597 3.719551 7.372097 8.372464 8.453390 10.310211 5.032582 6.462253 4.842653 6.899784 2.822675 2.442476 2.450317 1.411636 11.325098 8.958756 1.416598 0.000000 8.404388 10.430945 6.718379 4.684457 4.336463 2.462763 8.120828 6.617175 9.044901 6.068475 9.806403 10.711668 10.440415 12.086928 1.540926 3.727141 11.847609 12.606586 0.000000 7.787137 10.049477 7.092939 4.424042 3.450161 2.500088 7.885784 6.546507 8.731285 5.548807 9.076143 10.103011 9.498408 11.386009 1.546936 3.247285 10.851264 11.726715 2.564911 0.000000 2.117081 2.642823 2.644600 4.607938 5.314110 6.489513 1.108234 2.164542 2.157613 3.515908 2.771092 2.974198 3.976917 4.249402 7.651046 5.364315 5.005595 5.112787 8.571074 8.575435 0.000000 2.653689 4.616197 2.131060 2.697419 3.066234 4.175844 2.158955 1.109784 3.521655 2.154056 4.017555 4.800744 4.933996 6.169508 5.242624 3.084911 6.275852 6.798776 6.193319 6.235842 2.437073 0.000000 3.428140 2.074461 2.590118 4.628593 6.214625 6.841037 2.182483 2.864171 1.098994 3.572280 3.821046 3.312024 5.228642 4.487562 8.241842 5.863712 6.039434 5.733509 9.081807 9.024633 2.514610 3.839399 0.000000 2.709733 2.114596 3.366734 4.249123 5.552928 6.509879 2.194765 2.901644 1.107431 2.915845 3.022628 2.788450 4.297798 3.983512 7.856077 5.380020 5.147632 5.022540 8.925354 8.360853 3.091308 3.903765 1.811300 0.000000 2.631790 4.782387 3.434254 2.134112 2.368834 3.865553 2.886947 2.187187 3.626196 1.102169 3.855118 4.759881 4.580590 6.050941 4.961192 2.538026 5.907479 6.537966 6.264210 5.362258 3.846850 2.471941 4.265549 3.264677 0.000000 3.340245 4.290927 2.746210 2.056980 3.724257 4.275831 2.876899 2.201467 2.905659 1.101756 4.373793 4.765184 5.444166 6.075518 5.650695 3.262372 6.616413 6.888665 6.710858 6.115754 3.895240 3.092398 3.202818 2.351607 1.822988 0.000000 4.395716 5.155073 0.991905 2.354229 4.212578 3.963918 3.250994 2.001555 3.779138 2.550255 5.615361 5.919065 6.811866 7.307295 5.331085 3.426472 8.047533 8.261305 5.873259 6.424548 3.571038 2.440326 3.442930 4.058213 3.567744 2.864827 0.000000 2.610894 4.637091 6.246424 6.365902 5.640269 7.821593 4.052493 4.897721 4.794386 5.104319 2.157713 3.436078 1.094646 3.926936 8.553065 6.466934 2.194007 3.453196 9.921818 8.882511 4.359901 4.800230 5.843915 4.856539 4.361226 5.555006 6.898091 0.000000 6.885552 9.288183 6.091754 3.968556 2.617161 2.083399 6.911606 5.550842 8.027023 5.021908 8.244060 9.320483 8.683949 10.636122 1.105794 2.616780 10.083973 10.979665 2.176894 2.164970 7.373744 4.940371 8.297532 7.924643 4.901194 5.877757 5.477723 8.045697 0.000000 4.635764 2.611364 6.803046 8.307793 8.979064 10.462570 4.791958 6.292286 4.045797 6.858998 3.433564 2.157347 3.926901 1.094585 11.668627 9.194646 3.453400 2.193674 12.813206 12.194550 4.799236 6.884233 4.624928 4.351097 6.832947 6.610310 7.746068 5.021009 11.470955 0.000000 6.561590 8.208975 4.605864 2.361769 3.227668 1.021384 6.102131 4.600325 6.761423 3.845661 7.928705 8.644636 8.764860 10.029814 2.177066 2.058663 10.132066 10.704045 2.628108 3.079996 6.714892 4.552435 6.741976 6.540617 4.295392 4.272486 3.750253 8.454248 2.969471 10.657382 0.000000 4.591849 5.335128 8.194744 8.657868 8.132879 10.274506 5.822410 7.005762 6.094073 7.279127 3.430701 3.920781 2.172400 3.444042 11.053128 8.908302 1.094831 2.184168 12.431234 11.315783 5.969739 7.071158 7.116313 6.166090 6.625538 7.496249 8.975383 2.527552 10.567681 4.363982 10.849956 0.000000 5.333406 4.592330 8.412054 9.451727 9.523558 11.396340 6.095508 7.543113 5.816688 7.974410 3.917562 3.432061 3.443427 2.172370 12.404240 10.043253 2.183726 1.094902 13.695791 12.776388 6.129156 7.884765 6.651209 5.980484 7.607255 7.921425 9.314916 4.363739 12.052251 2.527113 11.787401 2.520751 0.000000 9.220829 11.382333 7.734364 5.681378 5.007957 3.423557 9.034743 7.558138 10.023907 7.014805 10.611479 11.587539 11.150158 12.944975 2.181466 4.599448 12.555801 13.389701 1.103638 2.800765 9.461406 7.050486 10.106070 9.905011 7.106949 7.699002 6.915854 10.553522 2.528757 13.712235 3.698440 13.074540 14.472586 0.000000 8.874332 10.703160 6.946622 4.853733 4.925374 2.755249 8.501001 6.979061 9.269243 6.312510 10.266061 11.083047 10.978220 12.466401 2.197301 4.121164 12.372677 13.059797 1.107550 2.837489 9.015464 6.714699 9.231141 9.074943 6.605385 6.795037 6.039396 10.525291 3.104967 13.137468 2.542027 13.001344 14.147323 1.782593 0.000000 8.264204 10.190910 6.293466 4.685294 4.524508 2.717049 7.850176 6.342194 8.822532 6.042565 9.680015 10.534503 10.380208 11.924304 2.197779 3.868609 11.789689 12.498372 1.104403 3.528381 8.174712 5.856629 8.778864 8.832742 6.355585 6.735181 5.438616 9.908732 2.520276 12.619409 2.793250 12.413993 13.592097 1.789470 1.796023 0.000000 7.132110 9.482042 6.924260 4.192931 2.924760 2.741862 7.399044 6.183135 8.231459 5.083888 8.351889 9.424580 8.680755 10.655554 2.190281 3.008095 10.001159 10.916862 3.518771 1.103471 8.153272 5.905084 8.641291 7.798342 4.711799 5.648351 6.378609 8.036163 2.498332 11.497238 3.458448 10.420392 11.945126 3.811994 3.842346 4.365610 0.000000 8.634224 11.014639 8.059716 5.462326 4.234832 3.454609 8.806037 7.483444 9.726333 6.554732 9.909911 11.001010 10.236039 12.264119 2.191732 4.207255 11.581616 12.530111 2.827654 1.105281 9.449099 7.072936 10.045627 9.382309 6.300795 7.173242 7.393077 9.541930 2.507561 13.109847 4.048164 11.976360 13.570017 2.612499 3.207136 3.831112 1.788905 0.000000 8.288469 10.337908 7.337481 4.610608 4.149589 2.799030 8.286273 6.926152 8.971796 5.814798 9.563819 10.493914 10.071251 11.783010 2.199382 3.690744 11.405286 12.200720 2.824515 1.105880 9.036012 6.769467 9.191714 8.520531 5.743379 6.206266 6.609289 9.532076 3.094259 12.533079 3.031429 11.917451 13.246081 3.151498 2.647271 3.846710 1.795677 1.791734 0.000000 C14H19NO5 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 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,17,14,13,10,9,15,8,12,11,7,16,6,3,5,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:39OOOOO1NCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s6;s4s5s6;s13;s14s17;s15;s15;s7;s8;s9;s9;s10;s10;s3;s13;s15;s14;s6;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8648459 0.1192696 0.1083864 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= 12561 NPrTT= 64023 LenC2= 10205 LenP2D= 31996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.157557327504 -974.088526414536 0.069030912968 -974.400064371994 -0.311537957459 -974.327938236197 0.072126135798 -974.496537895106 -0.168599658909 -974.540901339099 -0.044363443993 -974.541552524552 -0.000651185454 -974.541811508897 -0.000258984344 -974.541829362644 -0.000017853748 -974.541876311300 -0.000046948656 -974.541875420513 0.000000890787 -974.541876713083 -0.000001292571 -974.541876768608 -0.000000055525 -974.541876786301 -0.000000017693 -974.541876789972 -0.000000003670 -974.541876790177 -0.000000000206 -974.541876790189 -0.000000000012 -974.541876790 17 9.699518361316e+02 -5.346064798625e+03 1.867471392390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296911. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.13D+02 7.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D+02 2.23D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.77D-01 6.86D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.11D-04 1.20D-03. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.93D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.90D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.60D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.074 -16.122 174.979 -8.385 -8.667 108.461 360.584 -27.052 345.320 -17.458 -34.751 175.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2782.900S Mon Nov 6 23:27:28 2017 -18.80817 -18.79582 -18.79241 -18.77026 -18.75200 -14.03649 -10.04972 -9.97149 -9.96814 -9.96120 -9.96018 -9.95864 -9.95756 -9.95591 -9.90456 -9.90272 -9.90226 -9.90092 -9.90057 -9.89271 -1.01006 -0.98787 -0.95383 -0.94389 -0.92709 -0.86272 -0.77705 -0.73232 -0.72016 -0.68407 -0.67247 -0.64720 -0.63341 -0.61936 -0.57487 -0.55613 -0.54946 -0.54401 -0.51096 -0.50132 -0.48802 -0.46401 -0.46042 -0.44635 -0.44068 -0.42545 -0.41581 -0.41015 -0.40303 -0.39541 -0.38936 -0.38440 -0.38182 -0.37886 -0.36933 -0.35689 -0.35147 -0.34974 -0.34230 -0.32843 -0.32343 -0.31966 -0.31876 -0.31236 -0.31110 -0.29857 -0.28637 -0.27291 -0.26191 -0.25796 -0.23956 -0.22825 -0.22641 -0.20584 -0.18356 -0.03175 -0.02113 -0.01357 0.00578 0.03796 0.05853 0.06436 0.07450 0.08206 0.08554 0.09888 0.10405 0.10596 0.10996 0.11648 0.12220 0.13144 0.13901 0.14045 0.14264 0.14508 0.15047 0.15196 0.15399 0.15988 0.16328 0.16499 0.17163 0.17785 0.18175 0.18497 0.19436 0.20390 0.20980 0.22127 0.22678 0.24120 0.24263 0.25452 0.25848 0.26190 0.26617 0.27137 0.27668 0.28044 0.28383 0.29251 0.30407 0.31314 0.32223 0.32391 0.33040 0.33999 0.34936 0.35461 0.35867 0.36333 0.36737 0.36941 0.37706 0.38121 0.38764 0.39317 0.39713 0.40003 0.41034 0.41535 0.41696 0.42471 0.42881 0.44195 0.45759 0.46416 0.47506 0.48394 0.49429 0.49939 0.52019 0.52629 0.55673 0.57960 0.59388 0.60287 0.61324 0.61882 0.62873 0.63323 0.65549 0.66773 0.69523 0.70179 0.72132 0.74760 0.76538 0.77998 0.82096 0.83219 0.83665 0.84536 0.85539 0.85976 0.87494 0.88747 0.89461 0.91072 0.91345 0.93206 0.94170 0.94886 0.96522 0.97568 0.98954 1.00210 1.02132 1.02268 1.03375 1.05063 1.06889 1.07150 1.08994 1.10560 1.11228 1.11581 1.12982 1.14292 1.16826 1.18145 1.19338 1.19692 1.20736 1.23497 1.27058 1.28669 1.32650 1.34841 1.37607 1.45643 1.46956 1.66858 1.70365 1.70847 1.78012 1.81811 22.29033 22.35852 22.46111 22.49679 22.52920 22.54256 22.57325 22.60066 22.61618 22.62209 22.63006 22.63519 22.66989 22.77411 31.48252 41.49449 41.51149 41.53498 41.56057 41.57213 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 35 36 37 38 39 O O O O O N 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 H H H -0.299816 -0.259177 -0.468945 -0.330913 -0.272429 -0.380181 -0.057966 -0.115955 -0.356990 -0.370369 0.245962 0.248175 -0.373335 -0.377094 -0.038722 0.293507 -0.227015 -0.225277 -0.703808 -0.660575 0.272569 0.251696 0.264509 0.217094 0.271714 0.239400 0.361748 0.251647 0.244115 0.248877 0.318454 0.228264 0.228166 0.227631 0.205281 0.233876 0.250999 0.213062 0.201817 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 19 20 O O O O O N C C C C C C C C C C C C C C -0.299816 -0.259177 -0.107196 -0.330913 -0.272429 -0.061727 0.214604 0.135742 0.124614 0.140745 0.245962 0.248175 -0.121688 -0.128217 0.205393 0.293507 0.001249 0.002889 -0.037020 0.005304 0.00000 1.85811064e+00 -3.61939079e-01 3.75234260e-01 2.42074220e+02 -1.61224151e+01 1.74978785e+02 -8.38467203e+00 -8.66705216e+00 1.08460825e+02 -19.0330 -11.4044 -5.0073 -0.0009 -0.0008 -0.0008 1.9277 18.5964 22.7079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7625 18.5117 22.3290 36.3151 51.6721 59.4089 95.4796 113.9878 137.8797 155.7324 162.5665 215.4443 236.4411 240.2584 255.1084 284.4105 290.4760 301.1121 337.4350 378.0588 392.0274 409.4663 434.9501 450.1539 460.3305 470.7904 497.5772 510.0180 540.7374 548.9852 572.2258 587.5276 643.2799 681.9355 697.1839 711.6189 725.5092 754.5865 818.2187 832.8862 844.4096 848.1812 872.3073 889.7543 919.3824 932.3320 934.5618 949.8546 957.7131 965.8921 978.9053 1018.8360 1025.0064 1035.7746 1069.5420 1082.2364 1093.7780 1125.7930 1140.2825 1148.6988 1160.8829 1163.9189 1183.5425 1201.0657 1207.5103 1230.1255 1237.1558 1253.5456 1265.9343 1296.5910 1309.7372 1313.7199 1323.6129 1349.1753 1353.9791 1369.6624 1380.0905 1392.2328 1397.6237 1401.9426 1440.1508 1443.5101 1460.3691 1461.8567 1466.4843 1468.6372 1474.7685 1485.4964 1487.5340 1591.1243 1612.4953 1681.5190 2977.7372 2982.8248 2983.1339 2994.5616 3010.5688 3022.0411 3043.3605 3072.0305 3083.6030 3094.7759 3097.6017 3122.0959 3129.7110 3136.8864 3150.3256 3162.6276 3174.7835 3551.8125 3556.8249 3.0391 4.7475 4.6548 5.1360 6.2456 5.4361 4.3472 5.2256 3.2782 4.6612 3.9714 1.0291 6.1309 4.1149 1.1278 3.4937 4.9977 5.7843 2.9303 3.1551 2.7933 1.3788 2.2623 3.1515 4.3103 2.8601 4.6925 4.4109 1.1802 4.1226 6.8148 3.6043 5.4405 4.4563 10.7205 4.3348 5.5925 1.2376 5.9257 3.0571 3.1366 1.4365 3.5018 3.2912 1.2597 1.3775 2.0613 1.7320 2.6521 1.2931 5.0253 2.9231 2.7846 2.6574 2.5582 2.5517 2.7063 1.7851 2.1309 2.0915 1.0927 2.1980 2.1690 1.9910 1.2810 1.1971 2.8266 1.2168 1.4508 1.3189 1.3405 1.3786 1.2721 1.2569 1.2843 1.8010 1.2163 4.2408 1.2341 1.5823 1.1246 2.3299 1.2435 1.1468 1.1452 1.1589 2.4394 1.1724 1.0927 7.5173 7.1129 10.0302 1.0380 1.0827 1.0374 1.0725 1.0799 1.0850 1.0565 1.0981 1.0991 1.1002 1.0999 1.1087 1.0981 1.0852 1.0898 1.0947 1.1007 1.0654 1.0773 0.0004 0.0010 0.0014 0.0040 0.0098 0.0113 0.0233 0.0400 0.0367 0.0666 0.0618 0.0281 0.2019 0.1399 0.0432 0.1665 0.2484 0.3090 0.1966 0.2657 0.2529 0.1362 0.2522 0.3763 0.5381 0.3735 0.6845 0.6760 0.2033 0.7321 1.3147 0.7330 1.3265 1.2210 3.0702 1.2934 1.7344 0.4152 2.3374 1.2495 1.3177 0.6089 1.5699 1.5352 0.6273 0.7055 1.0607 0.9207 1.4332 0.7108 2.8372 1.7877 1.7237 1.6797 1.7241 1.7609 1.9076 1.3330 1.6324 1.6260 0.8676 1.7544 1.7901 1.6922 1.1005 1.0672 2.5490 1.1266 1.3699 1.3063 1.3549 1.4018 1.3131 1.3480 1.3872 1.9907 1.3649 4.8431 1.4203 1.8323 1.3743 2.8605 1.5626 1.4440 1.4511 1.4728 3.1260 1.5243 1.4245 11.2130 10.8967 16.7095 5.4227 5.6759 5.4393 5.6667 5.7668 5.8382 5.7656 6.1057 6.1577 6.2084 6.2179 6.3673 6.3374 6.2914 6.3725 6.4514 6.5363 7.9190 8.0299 0.6434 0.1604 0.0294 0.8902 6.9972 0.5424 1.9297 1.8128 6.7060 1.3517 4.9688 0.0426 9.3628 7.6012 0.3643 11.2327 3.3434 6.7658 12.1394 1.3400 15.3190 79.3080 34.1327 3.8239 4.1500 9.7501 2.0129 9.0487 124.6023 1.3789 1.3232 3.5228 16.2093 10.5862 20.5913 0.4269 22.7074 108.9630 29.0055 1.4617 7.4834 0.3248 26.3108 36.0503 7.3147 7.0066 17.3501 14.8947 8.7857 0.0328 63.5389 115.8225 142.6004 185.3357 16.4475 5.6529 3.1714 68.2214 23.2515 29.7377 7.2741 17.9038 1.5388 208.4961 51.3151 11.1912 262.9335 7.1140 3.0498 4.8419 34.5107 2.6802 11.7797 8.2117 2.1918 21.4812 25.2379 16.0727 37.8973 9.5863 18.3110 3.7298 138.1566 47.1284 103.6086 95.4682 146.7585 89.9603 17.1010 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