Gaussian 09 GINC-KIMIK2080 CBGUSER 000049612 EM64L-G09RevD.01 17-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 202.14789999999994 0 1 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27397.inp" -scrdir="/scratch/" chk=000049612.chk nprocshared=4 mem=3GB #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 000049612 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 6 7 10 16 16 32 33 16 34 35 7 10 17 18 8 9 19 20 11 14 12 15 21 22 13 23 13 24 25 26 27 28 29 30 31 1.3706 1.4215 1.4637 1.2967 1.3751 1.0142 1.0141 1.3771 1.0143 1.0138 1.5239 1.5222 1.0967 1.0962 1.3916 1.3917 1.0957 1.096 1.3949 1.4933 1.3948 1.4932 1.0966 1.0969 1.3947 1.0867 1.395 1.0869 1.0861 1.0952 1.0957 1.0942 1.0956 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 16 16 32 16 16 34 7 7 7 10 10 17 1 1 8 1 1 1 5 5 19 6 6 11 6 6 12 2 2 2 5 5 21 8 8 13 9 9 13 11 11 12 8 8 8 26 26 27 9 9 9 29 29 30 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 7 16 32 33 33 34 35 35 10 17 18 17 18 18 8 9 9 5 19 20 19 20 20 11 14 14 12 15 15 5 21 22 21 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 116.7954 116.7579 121.07 121.5403 117.3897 120.9964 122.272 116.7315 112.7841 109.1383 109.0706 108.2013 109.9294 107.5784 119.7794 119.7601 120.4606 108.7732 110.475 109.9536 110.7447 109.0045 107.8727 119.7759 121.0319 119.1921 119.7621 121.0271 119.2107 109.82 110.6044 110.1329 110.0147 108.0832 108.1334 119.9944 120.848 119.1574 120.007 120.8572 119.1356 119.9999 120.0066 119.9934 111.2529 111.3346 110.2915 106.6097 109.1545 108.0681 111.3981 111.155 110.3579 106.6173 107.9868 109.1943 120.3229 127.8599 111.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 16 16 16 10 10 32 32 33 33 34 34 35 35 10 10 10 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 1 1 9 9 1 1 8 8 6 6 14 14 6 6 6 11 11 11 6 6 15 15 6 6 6 12 12 12 8 8 23 23 9 9 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 7 7 7 10 10 10 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 8 9 5 19 20 5 21 22 3 4 2 4 2 4 2 3 2 3 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 14 11 14 12 15 12 15 13 23 13 23 26 27 28 26 27 28 13 24 13 24 29 30 31 29 30 31 12 25 12 25 11 25 11 25 89.9959 -89.9828 -179.3153 58.9322 -60.0201 -177.8373 60.5498 -58.9201 179.9941 0.0083 0.0742 -179.9378 179.9633 -0.0488 -179.9978 0.0153 -0.1279 179.8853 -59.1988 62.3893 -179.0852 61.0913 -177.3207 -58.7951 178.3631 -60.0488 58.4767 -61.3679 60.5972 178.462 177.8058 -60.2291 57.6357 60.5872 -177.4477 -59.5829 -179.969 -0.0072 0.0096 179.9714 179.9729 0.0302 -0.0057 -179.9484 -0.0041 179.8511 -179.9666 -0.1114 40.417 159.1799 -80.8591 -139.621 -20.8581 99.103 -0.0037 -179.8505 179.94 0.0932 -160.7999 -42.0502 79.2557 19.2572 138.0068 -100.6873 -0.0052 179.9336 -179.8628 0.076 0.0091 -179.9297 179.8586 -0.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8221 LenP2D= 26783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00162 0.00442 0.00529 0.00672 0.00918 0.01134 0.01507 0.01624 0.01817 0.02052 0.02154 0.02158 0.02160 0.02166 0.02193 0.02233 0.02372 0.02640 0.02731 0.02853 0.03542 0.03843 0.04891 0.05571 0.05725 0.06206 0.06436 0.07087 0.07239 0.07273 0.07312 0.08288 0.10647 0.11157 0.12378 0.12838 0.13564 0.13792 0.14819 0.15702 0.15850 0.15991 0.15997 0.16000 0.16008 0.16012 0.16021 0.16042 0.16114 0.16495 0.19329 0.21554 0.22094 0.22580 0.23276 0.23430 0.23881 0.24436 0.24890 0.25003 0.25117 0.26093 0.28236 0.30348 0.31978 0.32594 0.33332 0.33780 0.33989 0.34046 0.34134 0.34157 0.34176 0.34214 0.34231 0.34323 0.34399 0.34495 0.35072 0.35187 0.35261 0.35786 0.36810 0.38018 0.42400 0.43178 0.44159 0.45267 0.45316 0.45359 0.45893 0.46571 0.47081 0.48393 0.49295 0.50558 0.51312 0.71580 RFO step: Lambda=-8.18571921D-08. 1 2 3 0.00202988 0.00000240 0.00000000 0.00000157 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.68967 2.81689 2.79297 2.48014 2.65564 1.92555 1.92631 2.65485 1.92288 1.91953 2.88773 2.91796 2.09255 2.09214 2.68607 2.68932 2.09097 2.09615 2.67965 2.86843 2.67680 2.86669 2.10066 2.11061 2.66729 2.07316 2.67084 2.07274 2.07100 2.08490 2.08650 2.09368 2.08644 2.09108 2.08997 1.99718 2.08760 2.00050 2.08078 2.05040 2.10180 2.08124 2.06348 1.96196 1.90628 1.88965 1.91518 1.90251 1.88664 2.08633 2.06202 2.13351 1.87454 1.91207 1.90462 1.91898 1.94145 1.91168 2.05942 2.11041 2.11329 2.05836 2.10391 2.12071 1.91041 1.93427 1.96549 1.88088 1.89456 1.87581 2.11036 2.07756 2.09525 2.11123 2.07796 2.09399 2.09339 2.09520 2.09455 1.93171 1.93669 1.94576 1.90013 1.87573 1.87147 1.93379 1.93069 1.95717 1.88813 1.89679 1.85426 2.09070 2.21549 1.97689 1.50826 -1.68755 2.95727 0.87351 -1.21937 -2.79063 1.42039 -0.68153 2.98411 -0.14063 -0.05557 3.07136 2.50865 -0.64761 2.70437 -0.42130 -0.14462 3.01290 -1.17024 0.90909 3.02982 0.95981 3.03914 -1.12331 3.01031 -1.19354 0.92719 -1.04821 1.05678 3.08335 3.10998 -1.06822 0.95835 1.04699 -3.13121 -1.10464 3.09305 -0.03660 0.00798 -3.12167 -3.09927 0.02105 -0.01345 3.10687 0.00499 -3.13157 3.13461 -0.00194 0.50167 2.61325 -1.58515 -2.62761 -0.51603 1.56875 0.00614 -3.14070 -3.11397 0.02237 3.05425 -1.13505 0.93149 -0.10938 1.98450 -2.23214 -0.01206 3.14017 3.12444 -0.00652 0.00631 3.13728 -3.12998 0.00099 0.00006 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -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 0.00005 0.00006 -0.00021 0.00000 -0.00022 -0.00006 -0.00009 0.00000 0.00000 0.00001 0.00009 0.00005 -0.00002 -0.00002 -0.00006 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00006 -0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00021 0.00009 0.00021 0.00043 0.00030 0.00033 -0.00008 -0.00005 0.00003 -0.00005 0.00009 -0.00002 -0.00003 -0.00003 -0.00014 0.00013 0.00001 0.00008 0.00005 -0.00019 0.00003 0.00003 0.00000 0.00001 -0.00011 0.00010 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00010 0.00003 -0.00010 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00009 -0.00010 0.00001 -0.00002 -0.00001 0.00010 -0.00001 0.00000 -0.00007 -0.00011 -0.00009 0.00020 0.00074 0.00077 -0.00092 -0.00103 -0.00094 0.00111 0.00108 0.00104 0.00035 -0.00001 0.00032 0.00063 0.00201 0.00232 0.00074 0.00040 -0.00002 -0.00036 -0.00052 -0.00041 -0.00036 -0.00056 -0.00044 -0.00040 -0.00057 -0.00045 -0.00041 -0.00016 -0.00014 -0.00021 -0.00010 -0.00008 -0.00015 -0.00004 -0.00002 -0.00009 -0.00005 -0.00015 -0.00008 -0.00018 -0.00001 0.00001 0.00001 0.00003 0.00011 0.00003 0.00020 0.00013 0.00202 0.00216 0.00217 0.00192 0.00205 0.00207 0.00004 0.00001 0.00002 -0.00001 0.00171 0.00168 0.00166 0.00173 0.00170 0.00168 -0.00006 -0.00003 0.00002 0.00005 -0.00002 -0.00005 0.00001 -0.00001 0.00012 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00021 0.00011 -0.00002 -0.00011 -0.00005 -0.00007 0.00001 -0.00006 0.00007 -0.00002 0.00001 -0.00001 -0.00010 0.00005 -0.00019 0.00016 0.00003 0.00006 0.00002 -0.00010 0.00009 -0.00002 -0.00006 0.00001 -0.00005 0.00004 -0.00003 0.00013 -0.00010 0.00005 -0.00005 0.00005 -0.00002 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00006 -0.00005 -0.00001 0.00002 -0.00007 0.00023 -0.00012 -0.00007 0.00000 0.00001 0.00010 -0.00011 0.00115 0.00119 0.00065 0.00049 0.00061 0.00135 0.00137 0.00135 -0.00013 -0.00016 -0.00002 0.00001 -0.00033 -0.00031 -0.00076 -0.00078 -0.00027 -0.00030 0.00018 0.00029 0.00027 0.00020 0.00032 0.00029 0.00025 0.00037 0.00034 -0.00033 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0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00010 -0.00008 0.00016 -0.00016 -0.00001 0.00000 -0.00008 0.00033 -0.00012 -0.00007 -0.00007 -0.00010 0.00001 0.00009 0.00190 0.00196 -0.00027 -0.00053 -0.00034 0.00246 0.00245 0.00239 0.00021 -0.00018 0.00030 0.00063 0.00168 0.00202 -0.00002 -0.00039 -0.00029 -0.00066 -0.00035 -0.00011 -0.00009 -0.00036 -0.00013 -0.00011 -0.00032 -0.00009 -0.00007 -0.00048 -0.00051 -0.00059 -0.00044 -0.00047 -0.00055 -0.00037 -0.00040 -0.00048 -0.00005 -0.00030 -0.00013 -0.00037 -0.00009 -0.00038 -0.00004 -0.00032 0.00020 0.00004 0.00044 0.00028 0.00242 0.00267 0.00268 0.00217 0.00242 0.00243 0.00014 0.00003 0.00043 0.00032 0.00048 0.00027 0.00034 0.00018 -0.00002 0.00005 -0.00010 -0.00007 0.00006 0.00009 -0.00007 -0.00011 0.00003 0.00000 2.68983 2.81692 2.79278 2.48018 2.65545 1.92550 1.92624 2.65483 1.92289 1.91953 2.88785 2.91805 2.09252 2.09209 2.68598 2.68930 2.09096 2.09611 2.67963 2.86838 2.67681 2.86659 2.10058 2.11064 2.66727 2.07315 2.67081 2.07273 2.07099 2.08489 2.08646 2.09369 2.08644 2.09113 2.09000 1.99676 2.08780 2.00069 2.08109 2.05066 2.10206 2.08117 2.06337 1.96206 1.90621 1.88976 1.91515 1.90238 1.88665 2.08600 2.06231 2.13355 1.87468 1.91213 1.90434 1.91910 1.94145 1.91163 2.05944 2.11025 2.11343 2.05831 2.10402 2.12064 1.91044 1.93423 1.96564 1.88089 1.89440 1.87581 2.11032 2.07762 2.09524 2.11123 2.07797 2.09397 2.09342 2.09519 2.09453 1.93169 1.93680 1.94569 1.90029 1.87558 1.87147 1.93379 1.93061 1.95750 1.88801 1.89672 1.85418 2.09060 2.21550 1.97698 1.51016 -1.68559 2.95701 0.87298 -1.21971 -2.78816 1.42284 -0.67914 2.98432 -0.14080 -0.05527 3.07199 2.51033 -0.64559 2.70435 -0.42168 -0.14491 3.01224 -1.17059 0.90898 3.02973 0.95945 3.03901 -1.12342 3.00999 -1.19363 0.92712 -1.04869 1.05627 3.08275 3.10953 -1.06869 0.95780 1.04662 -3.13160 -1.10512 3.09299 -0.03690 0.00785 -3.12204 -3.09937 0.02068 -0.01349 3.10655 0.00519 -3.13153 3.13505 -0.00166 0.50409 2.61592 -1.58247 -2.62544 -0.51360 1.57119 0.00628 -3.14067 -3.11354 0.02269 3.05473 -1.13478 0.93183 -0.10919 1.98448 -2.23209 -0.01216 3.14010 3.12450 -0.00642 0.00624 3.13717 -3.12995 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.007789 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 6 7 10 16 16 32 33 16 34 35 7 10 17 18 8 9 19 20 11 14 12 15 21 22 13 23 13 24 25 26 27 28 29 30 31 1.4233 1.4906 1.478 1.3124 1.4053 1.019 1.0194 1.4049 1.0175 1.0158 1.5281 1.5441 1.1073 1.1071 1.4214 1.4231 1.1065 1.1092 1.418 1.5179 1.4165 1.517 1.1116 1.1169 1.4115 1.0971 1.4134 1.0968 1.0959 1.1033 1.1041 1.1079 1.1041 1.1066 1.106 -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 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 6 10 16 16 32 16 16 34 7 7 7 10 10 17 1 1 8 1 1 1 5 5 19 6 6 11 6 6 12 2 2 2 5 5 21 8 8 13 9 9 13 11 11 12 8 8 8 26 26 27 9 9 9 29 29 30 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 7 16 32 33 33 34 35 35 10 17 18 17 18 18 8 9 9 5 19 20 19 20 20 11 14 14 12 15 15 5 21 22 21 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 114.4302 119.6107 114.6202 119.2198 117.4794 120.4245 119.2463 118.2285 112.412 109.2219 108.269 109.7315 109.0058 108.0963 119.5376 118.145 122.2409 107.4031 109.5533 109.127 109.9495 111.2366 109.5314 117.9962 120.9175 121.0827 117.9352 120.5453 121.508 109.4584 110.8253 112.6141 107.7666 108.5501 107.4762 120.9148 119.0354 120.0492 120.9645 119.0581 119.9767 119.9424 120.046 120.0088 110.6789 110.9644 111.4841 108.8695 107.4716 107.2276 110.7977 110.6205 112.1378 108.182 108.6783 106.241 119.7884 126.9382 113.2672 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 16 16 16 10 10 32 32 33 33 34 34 35 35 10 10 10 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 1 1 9 9 1 1 8 8 6 6 14 14 6 6 6 11 11 11 6 6 15 15 6 6 6 12 12 12 8 8 23 23 9 9 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 6 7 7 7 10 10 10 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 8 9 5 19 20 5 21 22 3 4 2 4 2 4 2 3 2 3 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 14 11 14 12 15 12 15 13 23 13 23 26 27 28 26 27 28 13 24 13 24 29 30 31 29 30 31 12 25 12 25 11 25 11 86.4169 -96.6895 169.4394 50.0485 -69.8648 -159.8911 81.3823 -39.0489 170.977 -8.0573 -3.1839 175.9759 143.7352 -37.1051 154.9491 -24.1386 -8.286 172.6263 -67.05 52.087 173.596 54.9929 174.1299 -64.3611 172.4779 -68.3851 53.124 -60.058 60.5489 176.6627 178.1886 -61.2045 54.9093 59.9881 -179.405 -63.2912 177.2185 -2.0971 0.4571 -178.8585 -177.5753 1.2063 -0.7708 178.0108 0.2857 -179.4255 179.6001 -0.111 28.7435 149.7283 -90.8226 -150.5509 -29.5661 89.883 0.3519 -179.9489 -178.4173 1.2819 174.9958 -65.0337 53.3705 -6.2668 113.7037 -127.8921 -0.6909 179.9183 179.0174 -0.3735 0.3618 179.7529 -179.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503092 0.000000 5.448787 2.317895 0.000000 5.089260 2.401978 2.279197 0.000000 2.395284 2.443414 4.758898 4.311428 0.000000 1.370571 4.535100 6.198157 6.098645 3.675408 0.000000 1.421513 2.970006 5.085810 5.042793 1.523930 2.378184 0.000000 2.389492 5.785641 7.558155 7.393296 4.502185 1.391625 3.220649 0.000000 2.389342 4.668009 5.854294 6.072801 4.511113 1.391722 3.220358 2.416023 0.000000 2.907927 1.463678 3.638892 2.809416 1.522184 4.193747 2.536940 5.284287 4.714384 0.000000 3.661579 6.906551 8.473023 8.481766 5.827798 2.410488 4.456031 1.394917 2.789902 6.557629 0.000000 3.661249 6.001254 6.995514 7.359066 5.834512 2.410275 4.455632 2.789586 1.394769 6.107525 2.415990 0.000000 4.153837 6.997914 8.227860 8.466862 6.391292 2.783267 4.959410 2.415853 2.416093 6.905882 1.394748 1.394997 0.000000 2.843561 6.224326 8.257808 7.850377 4.412397 2.511776 3.437259 1.493266 3.790222 5.433147 2.491495 4.282757 3.776658 0.000000 2.843100 3.801279 4.547196 4.965721 4.431004 2.511728 3.436314 3.790087 1.493185 4.203601 4.282994 2.491534 3.776962 5.022943 0.000000 4.486671 1.296671 1.375089 1.377082 3.643743 5.434623 4.188361 6.758011 5.352354 2.352162 7.811990 6.633398 7.758389 7.295979 4.223504 0.000000 2.648939 3.379827 5.683872 4.885939 1.096747 3.942826 2.149681 4.525896 4.997571 2.136077 5.911801 6.280045 6.665315 4.111038 5.122231 4.464800 0.000000 3.338550 2.699356 4.879720 4.717773 1.096183 4.503843 2.148394 5.259603 5.280750 2.157819 6.538154 6.555013 7.099237 5.104761 5.149575 3.913715 1.769363 0.000000 2.076236 2.670955 4.486683 4.917872 2.169249 2.668962 1.095650 3.680925 3.049411 2.818511 4.711142 4.235932 4.938758 4.209563 2.980077 3.845474 3.066666 2.493372 0.000000 2.070119 3.957257 6.070055 6.091946 2.147441 2.668898 1.096041 3.046609 3.686728 3.471934 4.237130 4.718246 4.943951 2.969962 4.216443 5.215873 2.460555 2.457178 1.771683 0.000000 2.589705 2.115288 3.978534 2.792103 2.159183 3.816510 2.793322 4.926828 4.306965 1.096560 6.169186 5.686191 6.487539 5.153616 3.828736 2.673335 2.469608 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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0.49992 0.21328 0.49838 0.20526 0.49348 0.16293 3.5649 -1.2245 -0.9991 3.8995 -73.5505 -86.5016 -95.2281 -11.2277 -10.1398 -1.5147 11.5429 -1.4082 -10.1347 -11.2277 -10.1398 -1.5147 80.6874 -21.4171 -4.3414 14.7507 -58.7865 -44.1093 25.6537 -2.1716 6.5658 -4.5711 -4070.4577 -1291.6996 -276.7788 -310.9177 -212.4552 2.2475 -5.3464 -9.8801 -7.0908 -851.8340 -805.4797 -264.2006 -23.8199 13.6645 -21.0900 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 0 202.14789999999994 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649170 0.000000 5.821209 2.351581 0.000000 5.534852 2.431521 2.346991 0.000000 2.433046 2.467630 4.765644 4.379813 0.000000 1.423310 4.545092 6.443563 6.459573 3.735472 0.000000 1.490633 2.971882 5.151497 5.212189 1.528118 2.450049 0.000000 2.457837 5.801866 7.729722 7.820683 4.626468 1.421406 3.266823 0.000000 2.441725 4.570388 6.074017 6.241880 4.516931 1.423125 3.341172 2.490778 0.000000 3.007451 1.477974 3.707617 2.896446 1.544119 4.229877 2.553176 5.416852 4.584604 0.000000 3.738371 6.849057 8.559871 8.826056 5.953796 2.433808 4.530313 1.418012 2.846677 6.635787 0.000000 3.726479 5.858867 7.125474 7.487722 5.867811 2.433210 4.579808 2.845484 1.416501 5.986019 2.445655 0.000000 4.233237 6.876783 8.298280 8.686245 6.477827 2.810751 5.066770 2.461620 2.462546 6.878902 1.411469 1.413350 0.000000 2.904072 6.316084 8.434613 8.390620 4.586506 2.557648 3.433631 1.517907 3.878622 5.694775 2.556809 4.363313 3.856287 0.000000 2.866060 3.698051 4.928816 4.979275 4.350920 2.553605 3.574862 3.874057 1.516989 3.910055 4.363246 2.560029 3.859805 5.108234 0.000000 4.825860 1.312435 1.405307 1.404887 3.676366 5.650865 4.276566 6.972528 5.450291 2.413248 7.941961 6.668061 7.814893 7.576409 4.311992 0.000000 2.622736 3.426604 5.731860 5.003459 1.107328 4.014664 2.162294 4.736008 4.978692 2.182891 6.134630 6.318621 6.809999 4.433020 4.939441 4.537557 0.000000 3.388302 2.706315 4.735356 4.636627 1.107114 4.574127 2.149776 5.346904 5.352661 2.173353 6.645777 6.646739 7.207024 5.184577 5.194414 3.828475 1.792614 0.000000 2.133156 2.565888 4.444365 4.943995 2.171010 2.651755 1.106494 3.597176 3.125195 2.741668 4.639198 4.285679 4.923621 4.084320 3.192427 3.809692 3.080999 2.540892 0.000000 2.129776 3.941163 6.040035 6.229611 2.189408 2.794567 1.109236 3.118692 3.914601 3.519023 4.381753 4.965855 5.160843 2.898025 4.458589 5.252652 2.547802 2.460538 1.809809 0.000000 2.637452 2.142032 4.218683 3.129427 2.160447 3.793651 2.779674 5.055899 4.037219 1.111619 6.222326 5.441375 6.387626 5.470655 3.291223 2.895676 2.497775 3.076910 3.052427 3.817517 0.000000 3.962766 2.168254 3.990175 2.704332 2.174638 5.261333 3.502014 6.399843 5.654701 1.116886 7.664019 7.063186 7.952635 6.536040 4.919415 2.659031 2.471133 2.515571 3.781364 4.345582 1.796894 0.000000 4.625430 7.830489 9.575946 9.862118 6.753570 3.428586 5.338435 2.173569 3.943690 7.566770 1.097072 3.440396 2.178668 2.755289 5.460115 8.961845 6.850571 7.384933 5.516978 5.007285 7.189077 8.567393 0.000000 4.609424 6.241175 7.190303 7.646697 6.618942 3.428430 5.412825 3.942320 2.172278 6.533939 3.439421 1.096848 2.179397 5.460127 2.762487 6.872970 7.142702 7.386348 4.981900 5.896598 5.959398 7.595541 4.346345 0.000000 5.329062 7.871233 9.154479 9.637338 7.560842 3.906675 6.133973 3.452151 3.452365 7.941916 2.177685 2.178979 1.095925 4.733182 4.737372 8.758727 7.902949 8.265665 5.936102 6.185506 7.441620 9.021683 2.509553 2.509497 0.000000 2.522636 5.938674 8.183651 7.873298 3.980479 2.702482 3.126437 2.168878 4.102497 5.097273 3.419185 4.857354 4.594379 1.103282 5.100727 7.188861 3.613739 4.652845 4.005445 2.706907 4.849503 5.823627 3.745817 5.932822 5.547438 0.000000 3.899240 7.397307 9.514933 9.420854 5.633950 3.421790 4.532019 2.173113 4.622614 6.731525 2.712180 4.868444 4.099214 1.104127 5.942594 8.645986 5.379863 6.233341 5.178251 3.972575 6.441348 7.540580 2.504844 5.944029 4.803569 1.795625 0.000000 3.329090 6.324559 8.381303 8.553426 4.546941 3.103176 3.371422 2.182520 4.397353 5.819893 3.096066 4.885959 4.368316 1.107929 5.578377 7.621307 4.498652 4.920198 3.941538 2.543179 5.803548 6.650242 3.191953 5.964346 5.201423 1.782896 1.780787 0.000000 3.954198 4.358018 5.106611 5.359607 5.364483 3.466534 4.591016 4.659671 2.170183 4.797704 4.875018 2.657919 4.068320 6.008974 1.104095 4.730932 6.008028 6.144817 4.061562 5.446819 4.204137 5.764519 5.952677 2.398937 4.753595 6.102559 6.781459 6.469544 0.000000 2.902472 3.829735 5.198126 4.730861 4.340249 2.901702 3.846217 4.230688 2.169807 3.723984 4.846727 3.247020 4.462539 5.325099 1.106552 4.358107 4.743703 5.304501 3.726129 4.797230 2.854957 4.600970 5.918603 3.469408 5.354632 5.120247 6.113248 5.931706 1.790513 0.000000 2.783397 2.672160 3.924446 4.183673 3.659199 2.848354 3.029260 4.219128 2.188350 3.135394 4.896447 3.343368 4.553866 5.284395 1.105966 3.333542 4.426550 4.374444 2.455526 3.998785 2.774976 4.170673 5.976382 3.601919 5.471750 5.212667 6.241186 5.571374 1.795635 1.769792 0.000000 5.712816 2.491572 1.018957 3.255163 4.727301 6.216373 4.897727 7.412807 5.872335 3.954823 8.183825 6.842072 7.935095 8.119873 4.901077 2.050917 5.779318 4.589916 4.052981 5.675886 4.546713 4.404423 9.160955 6.933268 8.759770 7.978218 9.203616 7.963576 5.076194 5.367510 3.852012 0.000000 6.524524 3.201657 1.019361 2.582035 5.661493 7.054310 6.001884 8.380653 6.512792 4.487887 9.122877 7.473697 8.725918 9.192432 5.241086 2.100614 6.593475 5.711255 5.272847 6.932588 4.835789 4.730307 10.166480 7.396076 9.524049 8.960382 10.252918 9.201743 5.227206 5.472304 4.350006 1.742392 0.000000 6.545566 3.297886 2.548777 1.017546 5.282406 7.457534 6.163429 8.820267 7.192870 3.842794 9.807208 8.399670 9.626614 9.390143 5.886843 2.111148 5.897426 5.419051 5.851158 7.152950 4.131583 3.508100 10.847725 8.493589 10.554528 8.871756 10.427127 9.522126 6.165191 5.655825 5.089845 3.541894 2.527821 0.000000 5.224612 2.698386 3.279491 1.015773 4.142771 6.247088 5.082585 7.590157 6.133978 2.620247 8.655112 7.434136 8.593061 8.084075 4.924661 2.097596 4.567686 4.557113 5.018451 6.109554 2.634647 2.265584 9.675397 7.663140 9.575576 7.468089 9.071647 8.338834 5.420152 4.473430 4.261561 4.112231 3.554710 1.744979 0.000000 0.9674319 0.2542287 0.2156050 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= 194 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8173 LenP2D= 26495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.825205575128 -706.895381474005 -0.070175898876 -707.123378340901 -0.227996866896 -706.554184895985 0.569193444917 -707.134863413127 -0.580678517143 -707.196855806427 -0.061992393300 -707.197025985630 -0.000170179203 -707.197080903460 -0.000054917830 -707.197089109307 -0.000008205846 -707.197231458469 -0.000142349163 -707.197231713589 -0.000000255120 -707.197231680336 0.000000033253 -707.197231863278 -0.000000182943 -707.197231870661 -0.000000007383 -707.197231870846 -0.000000000185 -707.197231870862 -0.000000000016 -707.197231870892 -0.000000000030 -707.197231871 17 7.047222131818e+02 -3.857708819432e+03 1.341330045216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40254611e+00 -4.81771835e-01 -3.93080392e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014005039 0.008359919 -0.033695624 -0.009210721 0.004866158 0.009124806 0.010955727 -0.023359736 0.014476621 0.009874297 0.005726672 -0.025786721 -0.004456250 -0.000231372 -0.003856946 -0.010978825 -0.007431926 0.005371521 0.013024951 0.011720479 0.020242775 -0.013517357 0.016365492 -0.002741577 0.010217361 -0.019980344 -0.000483343 0.002967156 -0.003623001 0.007773371 -0.008626333 -0.005098561 0.000203778 -0.008469012 -0.005613345 0.000295004 -0.010766625 -0.007094089 0.002677891 -0.001023134 0.007541241 -0.005774294 0.006206113 -0.004743260 -0.004770576 -0.001346514 -0.004159693 0.008119924 -0.003936002 0.006412121 -0.003176389 0.002802992 0.000300364 0.005783885 0.004599881 -0.006138128 0.003993732 -0.007223188 0.005600484 0.006005598 -0.006868375 0.000098112 -0.009229101 0.007857643 0.009358004 -0.005360222 -0.004534561 0.005235586 -0.000710644 0.003080680 -0.006036634 -0.000001546 -0.005889860 -0.003767625 0.000700834 0.006648564 0.003154106 -0.000720996 -0.005961930 0.000912131 0.000875692 0.002414020 0.007367781 0.005031029 -0.002201951 -0.006000250 0.001130739 0.006179546 0.004781030 0.000370980 0.008203718 0.000934418 0.003963444 -0.003675246 0.004663922 -0.000045615 0.000842823 -0.001126438 0.000151564 0.001313168 -0.000417802 -0.001874175 -0.002507792 0.001424186 0.001934582 0.033695624 0.008209934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.214213142806 -707.214259352414 -0.000046209608 -707.214258045878 0.000001306536 -707.214259793064 -0.000001747186 -707.214259817039 -0.000000023976 -707.214259830246 -0.000000013206 -707.214259830773 -0.000000000527 -707.214259830832 -0.000000000058 -707.214259830835 -0.000000000004 -707.214259831 9 7.036320872643e+02 -3.820015370191e+03 1.323132574715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752161 -14.009989 -13.999815 -13.952679 -9.991371 -9.934004 -9.925925 -9.908058 -9.900259 -9.898922 -9.889304 -9.887959 -9.887392 -9.883081 -9.878910 -9.871242 -0.926433 -0.885687 -0.791519 -0.782076 -0.760857 -0.694807 -0.693212 -0.661589 -0.616360 -0.597908 -0.593638 -0.547423 -0.520765 -0.506296 -0.505449 -0.487774 -0.472891 -0.447371 -0.423689 -0.422297 -0.409449 -0.404473 -0.388292 -0.376993 -0.366473 -0.360498 -0.349239 -0.344935 -0.341433 -0.335045 -0.325363 -0.314168 -0.305031 -0.298677 -0.297340 -0.287278 -0.284301 -0.264002 -0.219914 -0.201033 -0.198631 -0.192468 -0.188410 -0.175860 -0.018315 -0.017857 0.017083 0.046703 0.069335 0.081491 0.097590 0.107140 0.110078 0.113661 0.117768 0.124039 0.127251 0.141091 0.147834 0.150391 0.151616 0.159649 0.170131 0.173045 0.175821 0.179621 0.184852 0.189742 0.193282 0.200015 0.203421 0.208953 0.217225 0.224991 0.233660 0.249445 0.255729 0.261326 0.269938 0.275423 0.280977 0.294737 0.300990 0.309062 0.319894 0.322184 0.339599 0.352238 0.355587 0.368307 0.375091 0.380463 0.385558 0.395699 0.400559 0.403345 0.407360 0.416057 0.421023 0.427298 0.433824 0.441816 0.443195 0.452044 0.455923 0.463447 0.475175 0.481794 0.484664 0.501853 0.505536 0.516548 0.538642 0.561422 0.567955 0.584295 0.585646 0.612401 0.639881 0.649909 0.681032 0.692631 0.704805 0.720830 0.734568 0.745441 0.771683 0.794726 0.807754 0.821124 0.889737 0.897297 0.912393 0.917434 0.922012 0.943032 0.959418 0.959674 0.984741 0.989975 1.013175 1.020041 1.025150 1.053060 1.079246 1.093745 1.095594 1.113490 1.118389 1.165145 1.166909 1.182638 1.185958 1.200949 1.217360 1.251518 1.270919 1.271806 1.331120 1.333957 1.377303 1.388651 1.441795 1.456540 1.506601 1.789086 22.318594 22.394078 22.523695 22.564585 22.606204 22.611656 22.639564 22.666309 22.675433 22.696521 22.709500 22.809099 31.424158 31.492759 31.574356 41.593709 29.117182 22.047409 22.047147 22.047261 15.961283 15.955176 15.959019 15.958956 15.955244 15.955271 15.955835 15.955162 15.955153 15.956692 15.956102 15.955689 2.481724 1.858494 1.978164 1.920079 1.541371 1.498032 1.556734 1.612116 1.547233 1.513410 1.574612 1.620498 1.532311 1.460785 1.467273 1.390651 1.420433 1.350807 1.476518 1.207516 1.272008 1.233570 1.270642 1.281635 1.194778 1.268891 1.036463 1.214149 1.092098 1.316404 1.377985 1.197259 1.315051 1.359794 1.293844 1.387222 1.183791 1.713754 1.690820 2.105002 1.259082 1.506118 1.786775 1.711565 1.502030 1.424611 1.896387 1.304889 1.809387 1.366870 1.332388 1.316186 1.166650 1.354464 1.243003 1.434803 1.227935 1.242655 1.078922 1.228341 1.151104 1.277460 1.211656 1.179826 1.416701 1.323478 1.226465 1.317005 1.200026 1.220490 1.310560 1.387975 1.791209 1.540819 1.472209 1.329156 1.264983 1.332766 1.197582 1.369537 1.370314 1.469002 1.509760 1.303085 1.286274 1.370703 1.523964 1.753091 2.004320 1.962382 1.853378 2.303572 1.974110 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1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85943 0.93715 0.92447 1.10207 1.23585 1.09142 0.29190 0.37913 0.35205 1.15965 0.83052 0.86819 0.72991 0.98259 0.92330 1.04349 0.18136 0.12088 0.29796 1.15914 0.83131 0.82438 0.73854 1.14486 1.01162 0.97866 0.45258 0.26266 0.22997 1.15908 0.83142 0.81933 0.71947 0.99009 1.17232 0.98713 0.22398 0.52008 0.23432 1.17430 0.81415 0.72891 0.61635 0.86909 0.88674 0.90760 0.08070 0.15928 0.16821 1.17443 0.81379 0.76274 0.38894 0.82695 0.87821 0.82797 0.05478 0.03907 0.18865 1.17445 0.81412 0.74597 0.62701 0.85473 0.94048 0.77620 0.08655 0.16380 0.09553 1.17440 0.81395 0.75585 0.39233 0.90476 0.90057 0.77569 -0.15461 -0.09513 0.20652 1.17441 0.81394 0.75685 0.39339 0.90193 0.90519 0.77043 -0.08880 -0.18366 0.20423 1.17432 0.81428 0.73026 0.65371 0.91381 0.85105 0.86931 0.16312 0.10338 0.16080 1.17439 0.81407 0.75072 0.54726 0.91681 0.91563 0.78095 0.16431 0.07073 0.25351 1.17439 0.81406 0.75120 0.54819 0.90206 0.92924 0.78066 0.07450 0.19424 0.25251 1.17440 0.81416 0.75391 0.51791 0.91735 0.91969 0.77099 0.09787 0.03061 0.24043 1.17419 0.81433 0.72190 0.73147 0.93646 0.87132 0.92483 0.25381 0.16087 0.22939 1.17418 0.81427 0.72026 0.74744 0.89247 0.91572 0.92517 0.17265 0.21877 0.23892 1.17447 0.81459 0.78452 0.18968 0.86031 0.84515 0.81259 0.10701 0.08494 0.10472 0.51125 0.28736 0.51041 0.28914 0.51152 0.25138 0.51802 0.28302 0.51105 0.25718 0.51328 0.29892 0.51656 0.25492 0.51687 0.25367 0.51667 0.26361 0.50696 0.24015 0.51058 0.26735 0.50823 0.26736 0.51216 0.28079 0.50698 0.26496 0.50480 0.22493 0.49061 0.19202 0.49588 0.21144 0.49317 0.19705 0.49406 0.17191 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 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.305813 -0.137850 -0.633709 -0.657214 -0.405329 0.044454 -0.278847 0.325671 0.352105 -0.434057 -0.388376 -0.421056 -0.237312 -0.818568 -0.819851 0.222003 0.201388 0.200454 0.237092 0.198952 0.231763 0.187800 0.228521 0.229460 0.219720 0.252887 0.222065 0.224403 0.207052 0.228056 0.270271 0.317371 0.292682 0.309782 0.334029 0.00000 1.43672327e+00 -3.96853171e-01 -5.85823505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6518 -1.0087 -0.1489 3.7915 -74.7244 -87.4653 -96.4649 -8.5678 -8.5362 -0.8938 11.4938 -1.2471 -10.2467 -8.5678 -8.5362 -0.8938 80.0944 -21.3512 0.4634 8.9843 -42.0440 -27.3213 21.5431 -2.3046 10.4539 -13.1797 -4248.8991 -1270.2617 -307.7540 -173.7699 -255.5473 42.7520 -33.6367 -1.1495 -31.5907 -921.6549 -889.1256 -277.0607 -54.9350 30.7939 0.8887 0 -707.2142598 7.823E-9 2.185E-5 8.5453911,-0.9271999,-7.6181912,-6.3699799,-6.3464502,-0.6644922 C01 [X(C12H19N3O1)] 1.4367233 -0.3968532 -0.0585824 @ 0.000024688 0.000099622 -0.000014570 -0.000013691 0.000016509 0.000001914 -0.000018771 -0.000010884 0.000002165 -0.000028641 -0.000013077 0.000030099 0.000022322 0.000038448 0.000011046 -0.000044678 -0.000073329 0.000053453 -0.000028517 -0.000052660 -0.000018276 0.000015234 0.000000798 -0.000016804 0.000022501 0.000016294 0.000007124 -0.000003994 -0.000022895 -0.000026784 -0.000003512 0.000005676 -0.000011677 0.000000719 -0.000005844 -0.000003382 0.000005264 0.000013928 0.000004350 -0.000001611 -0.000000659 -0.000017513 -0.000062692 0.000021729 0.000050124 0.000065179 0.000023107 -0.000033994 0.000001890 -0.000008824 0.000010580 0.000006470 -0.000014784 -0.000016879 -0.000008506 0.000013751 0.000008578 -0.000000559 -0.000008812 -0.000014732 0.000005231 0.000002081 0.000010602 -0.000002190 -0.000009729 0.000005972 0.000003910 -0.000003419 0.000001406 -0.000006668 0.000008079 0.000008844 0.000002734 0.000004239 0.000003811 -0.000000227 -0.000004095 0.000005884 0.000007263 0.000001140 0.000019656 0.000012364 0.000002690 -0.000003865 0.000002191 0.000000984 -0.000003164 -0.000001419 -0.000004164 -0.000017998 0.000019040 -0.000012388 -0.000009528 -0.000003591 -0.000009349 -0.000004585 0.000008873 0.000001814 -0.000003557 0.000001841 -0.000009995 -0.000010936 0.000001554 -0.000005981 -0.000007366 202.14789999999994 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000049612 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28820.inp" -scrdir="/scratch/" chk=000049612-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049612 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000159 0.000034 0.064140 0.018234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.306675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.0364635275 198 460 198 60 60 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 35 35 35 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 0 202.14789999999994 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649169 0.000000 5.821208 2.351582 0.000000 5.534852 2.431521 2.346991 0.000000 2.433045 2.467629 4.765644 4.379813 0.000000 1.423310 4.545091 6.443562 6.459573 3.735471 0.000000 1.490632 2.971882 5.151497 5.212189 1.528119 2.450049 0.000000 2.457837 5.801865 7.729722 7.820683 4.626467 1.421406 3.266823 0.000000 2.441724 4.570387 6.074017 6.241880 4.516930 1.423125 3.341172 2.490777 0.000000 3.007450 1.477975 3.707618 2.896446 1.544118 4.229877 2.553176 5.416852 4.584603 0.000000 3.738371 6.849057 8.559870 8.826056 5.953796 2.433808 4.530312 1.418012 2.846677 6.635786 0.000000 3.726479 5.858867 7.125473 7.487722 5.867810 2.433210 4.579807 2.845484 1.416502 5.986019 2.445655 0.000000 4.233237 6.876783 8.298280 8.686245 6.477826 2.810751 5.066769 2.461620 2.462546 6.878901 1.411469 1.413350 0.000000 2.904072 6.316084 8.434613 8.390620 4.586506 2.557648 3.433631 1.517908 3.878623 5.694775 2.556809 4.363313 3.856287 0.000000 2.866059 3.698050 4.928815 4.979275 4.350920 2.553604 3.574861 3.874057 1.516989 3.910055 4.363246 2.560029 3.859805 5.108234 0.000000 4.825860 1.312435 1.405307 1.404886 3.676365 5.650864 4.276566 6.972528 5.450291 2.413248 7.941961 6.668061 7.814893 7.576409 4.311992 0.000000 2.622736 3.426604 5.731860 5.003459 1.107328 4.014664 2.162294 4.736007 4.978691 2.182890 6.134630 6.318622 6.809999 4.433020 4.939441 4.537557 0.000000 3.388302 2.706315 4.735356 4.636627 1.107115 4.574127 2.149777 5.346904 5.352661 2.173353 6.645777 6.646739 7.207024 5.184578 5.194414 3.828475 1.792614 0.000000 2.133156 2.565887 4.444364 4.943994 2.171010 2.651755 1.106494 3.597176 3.125195 2.741667 4.639199 4.285679 4.923621 4.084321 3.192427 3.809692 3.080999 2.540892 0.000000 2.129777 3.941163 6.040036 6.229612 2.189409 2.794567 1.109237 3.118691 3.914601 3.519023 4.381753 4.965855 5.160843 2.898025 4.458589 5.252652 2.547801 2.460539 1.809810 0.000000 2.637451 2.142032 4.218683 3.129428 2.160446 3.793650 2.779674 5.055899 4.037218 1.111618 6.222326 5.441375 6.387626 5.470655 3.291223 2.895676 2.497775 3.076909 3.052426 3.817517 0.000000 3.962766 2.168254 3.990175 2.704332 2.174638 5.261333 3.502014 6.399843 5.654701 1.116886 7.664019 7.063186 7.952635 6.536040 4.919415 2.659030 2.471134 2.515571 3.781363 4.345583 1.796895 0.000000 4.625430 7.830488 9.575945 9.862118 6.753570 3.428586 5.338434 2.173569 3.943690 7.566770 1.097072 3.440396 2.178669 2.755289 5.460115 8.961845 6.850570 7.384933 5.516978 5.007284 7.189077 8.567393 0.000000 4.609424 6.241174 7.190303 7.646697 6.618942 3.428430 5.412825 3.942320 2.172278 6.533939 3.439421 1.096848 2.179397 5.460127 2.762487 6.872970 7.142702 7.386348 4.981901 5.896598 5.959398 7.595541 4.346345 0.000000 5.329063 7.871233 9.154480 9.637339 7.560842 3.906676 6.133973 3.452151 3.452366 7.941916 2.177685 2.178979 1.095925 4.733182 4.737373 8.758727 7.902949 8.265666 5.936103 6.185506 7.441620 9.021684 2.509552 2.509498 0.000000 2.522637 5.938674 8.183651 7.873299 3.980479 2.702483 3.126436 2.168879 4.102498 5.097272 3.419185 4.857355 4.594380 1.103282 5.100727 7.188861 3.613739 4.652845 4.005445 2.706907 4.849502 5.823627 3.745817 5.932822 5.547439 0.000000 3.899241 7.397307 9.514934 9.420854 5.633950 3.421791 4.532019 2.173113 4.622614 6.731525 2.712180 4.868445 4.099214 1.104126 5.942595 8.645987 5.379863 6.233341 5.178251 3.972574 6.441348 7.540580 2.504844 5.944030 4.803569 1.795625 0.000000 3.329090 6.324559 8.381303 8.553427 4.546942 3.103176 3.371422 2.182520 4.397353 5.819893 3.096066 4.885959 4.368316 1.107929 5.578377 7.621308 4.498653 4.920199 3.941539 2.543179 5.803548 6.650242 3.191953 5.964347 5.201423 1.782897 1.780787 0.000000 3.954198 4.358018 5.106611 5.359608 5.364483 3.466534 4.591016 4.659671 2.170184 4.797705 4.875018 2.657920 4.068320 6.008974 1.104096 4.730932 6.008028 6.144818 4.061563 5.446820 4.204137 5.764519 5.952677 2.398937 4.753596 6.102560 6.781459 6.469545 0.000000 2.902472 3.829735 5.198125 4.730861 4.340248 2.901702 3.846217 4.230688 2.169807 3.723984 4.846726 3.247020 4.462538 5.325099 1.106551 4.358107 4.743703 5.304502 3.726129 4.797230 2.854958 4.600970 5.918603 3.469408 5.354632 5.120247 6.113249 5.931707 1.790513 0.000000 2.783397 2.672159 3.924445 4.183673 3.659198 2.848354 3.029259 4.219128 2.188350 3.135394 4.896447 3.343368 4.553866 5.284395 1.105966 3.333542 4.426549 4.374444 2.455526 3.998785 2.774976 4.170673 5.976382 3.601919 5.471750 5.212667 6.241187 5.571374 1.795636 1.769792 0.000000 5.712816 2.491572 1.018957 3.255163 4.727300 6.216372 4.897727 7.412806 5.872334 3.954824 8.183824 6.842072 7.935095 8.119874 4.901077 2.050918 5.779318 4.589915 4.052980 5.675886 4.546713 4.404422 9.160954 6.933268 8.759771 7.978217 9.203616 7.963576 5.076194 5.367510 3.852012 0.000000 6.524524 3.201657 1.019361 2.582034 5.661492 7.054309 6.001884 8.380652 6.512792 4.487887 9.122876 7.473697 8.725918 9.192432 5.241085 2.100614 6.593474 5.711254 5.272846 6.932588 4.835789 4.730307 10.166480 7.396075 9.524049 8.960381 10.252917 9.201743 5.227205 5.472304 4.350005 1.742393 0.000000 6.545565 3.297886 2.548777 1.017546 5.282406 7.457534 6.163429 8.820267 7.192869 3.842794 9.807208 8.399670 9.626614 9.390144 5.886843 2.111148 5.897426 5.419051 5.851158 7.152951 4.131584 3.508100 10.847725 8.493589 10.554529 8.871756 10.427127 9.522127 6.165191 5.655826 5.089846 3.541895 2.527821 0.000000 5.224612 2.698386 3.279491 1.015773 4.142771 6.247088 5.082586 7.590157 6.133978 2.620248 8.655112 7.434136 8.593061 8.084076 4.924662 2.097596 4.567687 4.557113 5.018451 6.109555 2.634648 2.265584 9.675397 7.663140 9.575577 7.468089 9.071647 8.338835 5.420153 4.473430 4.261561 4.112231 3.554710 1.744979 0.000000 C12H19N3O 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 0 202.14789999999994 AuxInfo=1/0/N:14,15,13,5,11,12,10,7,8,9,6,16,3,4,2,1/E:(1,2)(5,6)(9,10)(13,14)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2/rA:35ON2NNCC3CC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s5;s6;s6;s2s5;s8;s9;s11s12;s8;s9;s2s3s4;s5;s5;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9674319 0.2542288 0.2156051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8173 LenP2D= 26495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.872876380754 -706.936008588625 -0.063132207871 -707.141369036398 -0.205360447773 -706.543208173676 0.598160862722 -707.144760995641 -0.601552821965 -707.213736757056 -0.068975761415 -707.214089503982 -0.000352746926 -707.214190490987 -0.000100987005 -707.214201215174 -0.000010724187 -707.214220763247 -0.000019548073 -707.214220794760 -0.000000031513 -707.214220948890 -0.000000154130 -707.214221027822 -0.000000078932 -707.214221044952 -0.000000017130 -707.214221045447 -0.000000000495 -707.214221045460 -0.000000000013 -707.214221045454 0.000000000006 -707.214221045 17 7.036323258115e+02 -3.820015714959e+03 1.323132704575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.88D+02 7.66D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 8.19D+01 1.75D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.17D-01 4.93D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 5.86D-05 6.25D-04. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 6.04D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 4.90D-13 4.93D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.53D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.749 -9.929 164.522 -11.648 -2.168 104.645 321.183 -23.805 294.301 -30.988 -5.557 179.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.900S 2017-05-17T04:48:56.000+02:00 -18.75216 -14.00999 -13.99981 -13.95268 -9.99138 -9.93400 -9.92593 -9.90806 -9.90025 -9.89891 -9.88930 -9.88795 -9.88739 -9.88308 -9.87891 -9.87124 -0.92644 -0.88569 -0.79152 -0.78208 -0.76085 -0.69480 -0.69321 -0.66159 -0.61636 -0.59791 -0.59364 -0.54742 -0.52076 -0.50629 -0.50545 -0.48777 -0.47289 -0.44737 -0.42369 -0.42229 -0.40945 -0.40447 -0.38829 -0.37700 -0.36647 -0.36050 -0.34924 -0.34493 -0.34143 -0.33505 -0.32536 -0.31417 -0.30503 -0.29868 -0.29734 -0.28728 -0.28430 -0.26400 -0.21991 -0.20103 -0.19863 -0.19247 -0.18841 -0.17586 -0.01832 -0.01785 0.01709 0.04670 0.06934 0.08149 0.09759 0.10714 0.11009 0.11366 0.11777 0.12404 0.12725 0.14109 0.14783 0.15039 0.15161 0.15965 0.17013 0.17304 0.17582 0.17962 0.18486 0.18974 0.19328 0.20001 0.20342 0.20895 0.21723 0.22499 0.23366 0.24945 0.25572 0.26132 0.26992 0.27542 0.28098 0.29473 0.30098 0.30905 0.31994 0.32218 0.33962 0.35223 0.35559 0.36831 0.37509 0.38046 0.38556 0.39570 0.40057 0.40334 0.40736 0.41612 0.42101 0.42732 0.43382 0.44181 0.44320 0.45204 0.45593 0.46346 0.47518 0.48179 0.48466 0.50186 0.50555 0.51657 0.53863 0.56141 0.56795 0.58430 0.58563 0.61240 0.63989 0.64990 0.68105 0.69263 0.70480 0.72083 0.73458 0.74545 0.77169 0.79474 0.80774 0.82114 0.88974 0.89731 0.91239 0.91744 0.92201 0.94303 0.95942 0.95968 0.98474 0.98997 1.01317 1.02004 1.02516 1.05306 1.07924 1.09375 1.09559 1.11349 1.11839 1.16515 1.16691 1.18264 1.18596 1.20095 1.21735 1.25152 1.27093 1.27180 1.33113 1.33395 1.37730 1.38865 1.44180 1.45654 1.50658 1.78907 22.31860 22.39407 22.52369 22.56459 22.60621 22.61165 22.63956 22.66631 22.67543 22.69653 22.70951 22.80911 31.42416 31.49276 31.57436 41.59371 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 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.305802 -0.137763 -0.633702 -0.657165 -0.405340 0.044305 -0.278899 0.325787 0.352351 -0.434118 -0.388397 -0.421100 -0.237341 -0.818549 -0.819892 0.221895 0.201401 0.200461 0.237097 0.198949 0.231782 0.187811 0.228512 0.229467 0.219727 0.252858 0.222060 0.224387 0.207051 0.228048 0.270264 0.317363 0.292681 0.309778 0.334034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C C C C C C -0.305802 -0.137763 -0.023659 -0.013353 -0.003478 0.044305 0.157146 0.325787 0.352351 -0.014525 -0.159884 -0.191633 -0.017613 -0.119244 -0.114528 0.221895 0.00000 1.45615380e+00 -3.19199914e-01 -4.89522121e-02 2.00749123e+02 -9.92915802e+00 1.64522201e+02 -1.16480569e+01 -2.16784646e+00 1.04644527e+02 -13.9968 -9.9272 0.0005 0.0008 0.0009 2.9144 18.8482 21.5212 39.6463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6743 21.2407 39.5868 61.9546 81.3951 119.2522 128.1521 148.3782 156.1496 175.1878 219.0551 229.8612 252.9178 273.0918 301.9322 328.7582 347.5029 377.1579 397.2001 424.7551 446.2664 466.7686 482.4465 511.6982 527.5126 539.3270 545.9935 560.4240 564.2019 660.3006 674.3955 744.7078 763.4505 776.7975 810.2814 872.4313 888.8164 895.1512 916.9894 926.5922 968.6837 981.1085 982.2959 1031.7955 1035.3245 1040.5508 1045.5605 1049.7619 1069.0762 1088.3689 1113.5821 1165.6475 1173.0710 1175.1866 1193.4216 1207.8604 1255.0606 1271.0043 1282.3915 1341.5545 1356.2351 1366.6820 1371.6121 1390.3500 1404.5193 1408.1274 1429.2092 1439.6520 1451.7268 1458.0453 1463.2353 1465.6080 1479.9514 1487.5375 1489.3483 1597.1654 1599.8574 1601.4634 1613.0019 1670.5810 2885.1088 2963.5882 2965.6337 2970.1895 2973.3524 2997.9948 3038.5812 3048.5002 3054.6060 3059.1514 3079.2899 3093.2224 3113.5300 3122.7815 3151.2144 3522.2079 3549.3536 3670.7401 3695.5038 3.8791 4.4138 4.0720 4.4097 3.5827 1.0330 3.6961 3.1858 1.1660 2.4626 2.9420 2.6761 2.6545 2.5960 3.9953 2.9417 2.1300 1.3208 1.2996 1.2185 1.6814 3.3352 2.7628 3.0699 3.5863 5.3959 2.5986 1.7156 2.4355 4.0694 5.3734 3.3956 2.5772 1.2224 3.3678 3.7259 2.6767 1.3112 2.6009 3.0682 1.3292 2.1442 1.7600 1.4397 1.7728 1.7521 1.6031 1.5935 1.9408 1.7495 2.4393 4.1007 1.1565 1.8059 1.1457 1.2904 1.6040 3.2431 1.1413 1.3829 1.4000 6.9347 1.4654 1.2564 1.2636 3.9745 2.2063 1.0952 1.6618 1.2030 1.1192 1.0749 1.1670 1.1279 1.1830 5.5348 1.2256 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