Gaussian 09 GINC-KIMIK2111 CBGUSER 000146755 EM64L-G09RevD.01 20-Jul-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 232.15069999999992 0 1 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12712.inp" -scrdir="/scratch/" chk=000146755.chk nprocshared=8 mem=21GB #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 000146755 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 4 5 5 14 18 16 7 8 9 10 11 13 19 20 21 22 23 24 25 26 27 12 28 14 16 15 29 15 30 17 18 31 32 1.2792 1.252 1.252 1.3961 1.3814 1.4257 1.4919 1.5599 1.56 1.5647 1.3966 1.394 1.0963 1.0955 1.0965 1.0955 1.0963 1.0965 1.0973 1.0965 1.0965 1.4036 1.0639 1.4145 1.4003 1.394 1.0863 1.4013 1.0868 1.3905 1.3886 1.0865 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 14 2 2 3 7 7 7 8 8 9 6 6 11 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 12 11 11 14 7 7 15 4 4 12 13 13 14 5 5 12 16 16 18 4 4 17 4 4 4 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 14 18 18 3 16 16 8 9 10 9 10 10 11 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 14 16 16 15 29 29 12 15 15 14 30 30 12 17 17 18 31 31 17 32 32 121.7373 118.6384 119.6243 122.4896 118.7559 118.7544 111.2427 111.2506 115.3869 107.5639 105.4481 105.4347 119.919 119.8284 120.2525 111.338 111.9583 110.7893 107.126 107.8744 107.5506 111.9582 111.3349 110.7833 107.1247 107.5521 107.884 110.7651 111.8307 111.8283 106.4976 106.5062 109.1363 120.5466 113.4184 126.035 118.7796 122.1271 119.0932 120.1099 121.5035 118.3866 119.9724 119.7482 120.2794 120.0319 118.3879 121.5801 122.1118 117.4584 120.4297 119.6072 122.8897 117.5031 121.2731 115.0179 123.709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 18 18 1 1 14 14 2 2 3 3 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 7 7 28 28 11 11 16 16 11 11 14 14 7 7 29 29 4 4 12 12 5 5 12 12 16 16 31 31 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 12 15 12 15 17 32 17 32 12 17 12 17 11 13 11 13 11 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 15 29 15 29 14 16 14 16 4 15 4 15 5 17 5 17 14 30 14 30 13 30 13 30 18 31 18 31 4 32 4 32 -179.9666 0.0474 0.0049 -179.9811 179.9581 -0.0192 -0.0143 -179.9916 -179.9671 -0.0041 0.0132 179.9762 -120.0827 60.003 120.0122 -59.902 -0.0295 -179.9437 178.3474 -61.76 58.2959 -59.5843 60.3083 -179.6358 52.5692 172.4618 -67.4823 61.7715 -178.3397 -58.2822 -60.2918 59.5969 179.6544 -172.4545 -52.5657 67.4918 179.991 -61.3851 61.3579 -56.8323 61.7915 -175.4654 56.8143 175.4382 -61.8188 -179.9236 0.1304 -0.0097 -179.9557 179.9236 -0.0647 0.0096 -179.9786 0.0094 -179.9899 179.9481 -0.0511 -179.9951 -0.0092 0.0041 179.9901 -0.043 179.9951 179.9577 -0.0042 -0.0094 179.9996 179.9792 -0.0118 179.9952 -0.0141 0.0093 179.9999 -179.9685 0.0245 -0.0048 179.9882 0.0142 179.9895 -179.9791 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8434 LenP2D= 28124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00237 0.00873 0.01352 0.01624 0.01832 0.01863 0.01902 0.01936 0.02026 0.02048 0.02088 0.02099 0.02103 0.02120 0.02154 0.02168 0.02175 0.02227 0.05051 0.05235 0.05294 0.05321 0.05330 0.05549 0.05555 0.05577 0.06427 0.09570 0.13173 0.15076 0.15263 0.15838 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16078 0.16350 0.20515 0.22272 0.22517 0.23788 0.24333 0.24895 0.24997 0.25251 0.26116 0.26508 0.26820 0.28999 0.29600 0.31265 0.33930 0.34058 0.34070 0.34077 0.34077 0.34099 0.34128 0.34186 0.34219 0.35063 0.35229 0.35287 0.35893 0.35975 0.37374 0.38685 0.41726 0.42236 0.43757 0.44589 0.45649 0.46029 0.46287 0.46815 0.47088 0.49643 0.63954 0.69890 0.78407 0.81764 RFO step: Lambda=-9.09530455D-08. 1 2 0.00028276 0.00000007 0.00000006 0.00000001 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 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 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 2.50338 2.45299 2.45181 2.70180 2.60753 2.77886 2.91841 2.94773 2.94774 2.92775 2.65322 2.71185 2.08942 2.08777 2.08844 2.08778 2.08942 2.08844 2.08813 2.08865 2.08865 2.71015 2.05475 2.72903 2.73712 2.63280 2.06877 2.68099 2.06466 2.65798 2.64113 2.06308 2.05973 2.09600 2.10028 2.08690 2.13791 2.05659 2.08868 1.90283 1.90281 1.96438 1.90868 1.89228 1.89229 2.13229 2.08189 2.06900 1.91580 1.95654 1.93615 1.88004 1.88830 1.88482 1.95653 1.91581 1.93615 1.88005 1.88482 1.88830 1.90900 1.95366 1.95367 1.87790 1.87790 1.88866 2.13584 2.10284 2.04451 2.03900 2.20448 2.03971 2.11733 2.09185 2.07400 2.11546 2.04968 2.11804 2.08716 2.13805 2.05797 2.16885 2.02000 2.09433 2.11853 2.07787 2.08678 2.11144 2.00711 2.16464 -3.14157 0.00002 -0.00001 3.14158 3.14157 -0.00002 0.00001 -3.14158 -3.14157 0.00001 0.00007 -3.14153 -2.10036 1.04125 2.10019 -1.04139 -0.00008 3.14153 -3.12434 -1.03573 1.07291 -1.04535 1.04326 -3.13129 1.01476 3.10337 -1.07118 1.03570 3.12432 -1.07293 -1.04330 1.04532 3.13126 -3.10341 -1.01480 1.07115 -3.14155 -1.06197 1.06206 -1.03520 1.04438 -3.11478 1.03532 3.11490 -1.04426 -3.14158 0.00003 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00002 0.00002 0.00012 -0.00005 0.00008 -0.00003 -0.00006 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00009 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 0.00003 0.00001 0.00004 0.00003 0.00008 -0.00008 0.00004 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00005 0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00012 -0.00007 -0.00004 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00007 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 0.00010 0.00009 0.00011 0.00008 0.00008 0.00009 0.00004 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00013 -0.00016 0.00015 -0.00013 -0.00011 -0.00003 -0.00003 -0.00009 -0.00002 0.00006 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00006 -0.00003 -0.00005 0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00007 -0.00020 0.00004 0.00002 0.00007 -0.00004 -0.00003 -0.00019 0.00010 0.00009 0.00006 0.00006 -0.00001 0.00006 -0.00008 -0.00008 -0.00004 0.00007 -0.00002 0.00000 -0.00006 0.00005 0.00002 0.00005 -0.00006 -0.00005 0.00000 0.00006 0.00002 -0.00006 0.00005 -0.00008 -0.00006 -0.00007 0.00010 0.00010 0.00003 0.00005 -0.00012 0.00007 -0.00003 -0.00011 0.00014 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00003 0.00002 -0.00005 0.00014 0.00003 -0.00017 0.00006 0.00006 -0.00012 0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00008 0.00008 -0.00006 -0.00006 0.00001 0.00001 -0.00038 -0.00039 -0.00048 -0.00024 -0.00025 -0.00033 -0.00035 -0.00036 -0.00044 0.00041 0.00040 0.00049 0.00027 0.00026 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0.00014 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00016 0.00003 -0.00018 0.00008 0.00009 -0.00017 0.00005 -0.00006 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00009 0.00008 -0.00007 -0.00007 0.00001 0.00001 -0.00047 -0.00049 -0.00058 -0.00031 -0.00033 -0.00042 -0.00038 -0.00040 -0.00049 0.00051 0.00049 0.00060 0.00035 0.00033 0.00044 0.00042 0.00040 0.00051 -0.00005 -0.00002 -0.00008 -0.00006 -0.00003 -0.00009 -0.00005 -0.00002 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 2.50340 2.45302 2.45195 2.70167 2.60771 2.77880 2.91822 2.94775 2.94775 2.92768 2.65325 2.71192 2.08944 2.08782 2.08847 2.08782 2.08943 2.08847 2.08817 2.08867 2.08867 2.71007 2.05475 2.72903 2.73719 2.63281 2.06873 2.68095 2.06467 2.65806 2.64093 2.06312 2.05976 2.09609 2.10025 2.08685 2.13784 2.05662 2.08873 1.90290 1.90288 1.96430 1.90874 1.89223 1.89223 2.13220 2.08200 2.06898 1.91578 1.95648 1.93623 1.88007 1.88836 1.88474 1.95647 1.91579 1.93622 1.88007 1.88474 1.88836 1.90888 1.95361 1.95361 1.87802 1.87801 1.88868 2.13589 2.10265 2.04465 2.03897 2.20437 2.03985 2.11727 2.09190 2.07401 2.11543 2.04970 2.11805 2.08721 2.13804 2.05794 2.16901 2.02003 2.09414 2.11861 2.07796 2.08662 2.11150 2.00705 2.16464 3.14158 -0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 -3.14156 0.00003 0.00004 -3.14155 -2.10027 1.04134 2.10012 -1.04146 -0.00007 3.14154 -3.12481 -1.03622 1.07233 -1.04566 1.04293 -3.13171 1.01438 3.10297 -1.07166 1.03621 3.12481 -1.07233 -1.04295 1.04565 3.13170 -3.10299 -1.01439 1.07166 3.14159 -1.06199 1.06197 -1.03526 1.04435 -3.11487 1.03527 3.11488 -1.04434 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000018 0.001266 0.000283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.578131e-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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 4 5 5 14 18 16 7 8 9 10 11 13 19 20 21 22 23 24 25 26 27 12 28 14 16 15 29 15 30 17 18 31 32 1.3247 1.2981 1.2974 1.4297 1.3798 1.4705 1.5444 1.5599 1.5599 1.5493 1.404 1.435 1.1057 1.1048 1.1052 1.1048 1.1057 1.1052 1.105 1.1053 1.1053 1.4342 1.0873 1.4441 1.4484 1.3932 1.0947 1.4187 1.0926 1.4065 1.3976 1.0917 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 14 2 2 3 7 7 7 8 8 9 6 6 11 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 12 11 11 14 7 7 15 4 4 12 13 13 14 5 5 12 16 16 18 4 4 17 4 4 4 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 14 18 18 3 16 16 8 9 10 9 10 10 11 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 14 16 16 15 29 29 12 15 15 14 30 30 12 17 17 18 31 31 17 32 32 120.0921 120.3374 119.5705 122.4931 117.8341 119.6728 109.0244 109.0231 112.5507 109.3596 108.4199 108.4202 122.1713 119.2837 118.545 109.7675 112.1012 110.9335 107.7182 108.1914 107.9922 112.1007 109.7678 110.9332 107.7187 107.9922 108.1916 109.3774 111.9366 111.937 107.596 107.5956 108.2124 122.3744 120.4841 117.1416 116.8262 126.3071 116.8666 121.3142 119.8544 118.8314 121.2072 117.438 121.3548 119.5854 122.5013 117.9132 124.2662 115.7377 119.996 121.383 119.0532 119.5638 120.9767 114.9987 124.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 18 18 1 1 14 14 2 2 3 3 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 7 7 28 28 11 11 16 16 11 11 14 14 7 7 29 29 4 4 12 12 5 5 12 12 16 16 31 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 12 15 12 15 17 32 17 32 12 17 12 17 11 13 11 13 11 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 15 29 15 29 14 16 14 16 4 15 4 15 5 17 5 17 14 30 14 30 13 30 13 30 18 31 18 31 4 32 4 180.0011 0.0013 -0.0007 -180.0005 -180.0014 -0.0013 0.0004 180.0005 -179.9988 0.0008 0.0041 -179.9963 -120.3415 59.6594 120.332 -59.6671 -0.0045 179.9965 -179.0113 -59.343 61.4731 -59.8942 59.7741 -179.4098 58.1417 177.81 -61.3739 59.3414 179.0101 -61.4741 -59.7765 59.8922 179.408 -177.8122 -58.1435 61.3722 180.0026 -60.8462 60.8515 -59.3127 59.8386 -178.4638 59.3193 178.4706 -59.8317 -179.9993 0.0015 -0.0002 -179.9994 179.9993 -0.0008 0.0002 180.0001 0.0 179.9999 179.9992 -0.0009 -179.9994 0.0003 0.0006 -179.9996 -0.0006 179.9999 179.9993 -0.0002 0.0001 179.9999 -179.9999 0.0 -180.0006 -0.0004 -0.0003 179.9998 -179.9997 0.0001 -0.0002 -180.0003 0.0001 -180.0001 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.152600 0.000000 6.237469 2.195240 0.000000 1.279202 4.913369 4.972368 0.000000 5.495382 1.252010 1.252019 4.217506 0.000000 6.441942 6.459734 4.472264 5.682676 5.223367 0.000000 4.979203 5.550528 3.866407 4.190748 4.301026 1.491942 0.000000 7.035458 7.485349 5.536665 6.413496 6.267227 1.559943 2.519086 0.000000 7.033323 7.484150 5.535902 6.411771 6.266240 1.560014 2.519265 2.517101 0.000000 7.457240 6.060585 3.888939 6.513216 4.922467 1.564657 2.583732 2.486333 2.486168 0.000000 4.762426 4.154815 2.550484 3.704504 2.904658 2.500966 1.396578 3.595343 3.594988 2.866538 0.000000 3.613222 3.591820 2.773765 2.433728 2.473031 3.795476 2.431708 4.763437 4.762379 4.267016 1.403635 0.000000 4.160527 6.335410 4.964405 3.693953 5.131791 2.497608 1.393988 3.063270 3.062594 3.877751 2.419770 2.812271 0.000000 2.337585 4.732223 4.184914 1.396100 3.751077 4.286613 2.794674 5.064913 5.063419 5.156777 2.425437 1.414498 2.421237 0.000000 2.767319 5.997661 5.094015 2.419577 4.914327 3.780279 2.415813 4.359580 4.358245 4.997898 2.796920 2.442023 1.394010 1.401341 0.000000 4.071494 2.306007 2.305996 2.792857 1.425718 4.954761 3.724798 5.949894 5.948830 5.094861 2.453858 1.400270 4.212228 2.426459 3.711340 0.000000 3.564756 2.672654 3.544015 2.414188 2.407120 6.195089 4.853386 7.125181 7.123802 6.459537 3.718698 2.422061 5.043156 2.792532 4.193847 1.390456 0.000000 2.288803 4.061201 4.705193 1.381433 3.686080 6.484449 5.024422 7.308414 7.306802 7.052196 4.188949 2.785723 4.822075 2.400860 3.679823 2.401983 1.388631 0.000000 8.118170 8.240212 6.185715 7.485657 7.044916 2.209002 3.473035 1.096254 2.760419 2.662449 4.484426 5.740157 4.083965 6.123320 5.418183 6.870614 8.100653 8.353387 0.000000 6.769470 8.112934 6.290239 6.337440 6.879830 2.216202 2.815985 1.095492 2.775357 3.469802 4.079550 5.059434 2.829283 5.054615 4.096021 6.354936 7.407051 7.385254 1.763282 0.000000 6.957309 7.125955 5.267621 6.282803 5.959754 2.202227 2.772129 1.096458 3.488220 2.781821 3.551399 4.620714 3.372520 4.998635 4.472018 5.692015 6.840282 7.079328 1.772527 1.768258 0.000000 6.767408 8.111969 6.289685 6.335864 6.879073 2.216260 2.816281 2.775237 1.095486 3.469666 4.079381 5.058601 2.828694 5.053285 4.094756 6.354104 7.405898 7.383836 3.113678 2.583201 3.792103 0.000000 8.116322 8.238975 6.184881 7.484155 7.043903 2.209032 3.473154 2.760500 1.096261 2.662156 4.484069 5.739213 4.083508 6.122063 5.417138 6.869596 8.099354 8.351922 2.549901 3.114017 3.774946 1.763269 0.000000 6.953212 7.123600 5.266105 6.279409 5.957772 2.202213 2.772145 3.488160 1.096457 2.781621 3.550540 4.618539 3.371134 4.995678 4.469415 5.689835 6.837515 7.076125 3.774938 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-36.9125 -0.0128 46.8202 -4.6012 0.0004 -18.6260 5.3752 -0.0459 -0.0053 -3682.2125 -2219.7073 -280.7745 47.3713 0.0715 -42.2933 0.0039 -0.0397 -0.0021 -1109.0542 -736.1104 -364.6681 0.0191 0.0620 -1.5190 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 0 232.15069999999992 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258057 0.000000 6.448220 2.275477 0.000000 1.324730 4.974658 5.138898 0.000000 5.629422 1.298067 1.297441 4.305529 0.000000 6.536418 6.839048 4.866846 5.811628 5.544865 0.000000 5.038004 5.816179 4.171105 4.268481 4.528956 1.544356 0.000000 7.041649 7.827097 5.907384 6.466953 6.551248 1.559872 2.527601 0.000000 7.041636 7.826939 5.907260 6.466917 6.551104 1.559876 2.527583 2.545508 0.000000 7.529193 6.450240 4.248281 6.606154 5.222342 1.549299 2.573042 2.522059 2.522067 0.000000 4.838636 4.416285 2.834020 3.779458 3.126121 2.581739 1.404025 3.633179 3.633093 2.896253 0.000000 3.707954 3.723288 2.929147 2.503852 2.580458 3.912564 2.486849 4.827921 4.827839 4.326746 1.434150 0.000000 4.143202 6.547268 5.256844 3.714848 5.328022 2.571470 1.435047 3.076565 3.076609 3.906909 2.440538 2.858101 0.000000 2.387114 4.833199 4.361979 1.429730 3.853145 4.383341 2.839520 5.095607 5.095569 5.204555 2.451867 1.444139 2.430143 0.000000 2.749988 6.150637 5.341095 2.434381 5.069591 3.864234 2.465493 4.373503 4.373517 5.037816 2.830386 2.496090 1.393220 1.418720 0.000000 4.165057 2.372735 2.394731 2.840338 1.470507 5.153626 3.847070 6.096886 6.096775 5.257164 2.571897 1.448421 4.302976 2.464553 3.783670 0.000000 3.625832 2.690025 3.626384 2.417124 2.436618 6.374971 4.955865 7.242356 7.242256 6.618790 3.826222 2.472511 5.092958 2.805113 4.222493 1.406543 0.000000 2.346361 4.086298 4.831002 1.379843 3.745450 6.643174 5.119469 7.393723 7.393655 7.185101 4.289538 2.859146 4.856447 2.428008 3.699976 2.445230 1.397626 0.000000 8.126011 8.650990 6.608738 7.552682 7.383177 2.195980 3.491742 1.105674 2.778356 2.738877 4.550867 5.830108 4.094342 6.167571 5.431571 7.056456 8.255816 8.463787 0.000000 6.680520 8.369966 6.611171 6.306292 7.095214 2.224993 2.792954 1.104803 2.812503 3.506031 4.069286 5.064768 2.785698 5.015118 4.040116 6.430280 7.437365 7.379888 1.785114 0.000000 7.010963 7.452610 5.601605 6.368549 6.226558 2.210525 2.792867 1.105156 3.518406 2.783303 3.589957 4.692965 3.418644 5.055420 4.523356 5.840445 6.971409 7.190962 1.790768 1.787806 0.000000 6.680468 8.369781 6.611029 6.306215 7.095045 2.224990 2.792911 2.812515 1.104803 3.506034 4.069177 5.064652 2.785717 5.015040 4.040097 6.430136 7.437227 7.379778 3.145482 2.628008 3.836102 0.000000 8.125993 8.650865 6.608648 7.552650 7.383067 2.195986 3.491731 2.778344 1.105674 2.738905 4.550808 5.830047 4.094366 6.167539 5.431574 7.056372 8.255737 8.463731 2.552226 3.145435 3.793957 1.785118 0.000000 7.010964 7.452323 5.601372 6.368506 6.226296 2.210524 2.792848 3.518403 1.105157 2.783293 3.589811 4.692828 3.418733 5.055371 4.523402 5.840252 6.971241 7.190858 3.793954 3.836101 4.383329 1.787807 1.790769 0.000000 8.542242 7.449151 5.204549 7.667510 6.253293 2.181135 3.519280 2.739448 2.739511 1.104990 3.993502 5.426389 4.735448 6.253250 5.967112 6.355251 7.721888 8.282933 2.490624 3.754742 3.114091 3.754800 2.490717 3.114160 0.000000 7.543943 5.975737 3.780705 6.545934 4.796255 2.213905 2.861114 2.782831 3.507486 1.105268 2.852945 4.194890 4.223514 5.199992 5.212176 4.965524 6.336500 7.003919 3.094285 3.818577 2.586982 4.391756 3.760997 3.813356 1.783545 0.000000 7.544018 5.975703 3.780679 6.546002 4.796230 2.213910 2.861162 3.507481 2.782789 1.105268 2.852967 4.194926 4.223585 5.200054 5.212251 4.965540 6.336529 7.003971 3.760943 4.391757 3.813393 3.818537 3.094238 2.586918 1.783541 1.790766 0.000000 5.802015 4.069493 2.084857 4.653531 2.792994 2.802481 2.168520 3.914012 3.913902 2.493874 1.087324 2.159124 3.436038 3.428867 3.917574 2.794945 4.186068 4.931601 4.665795 4.588416 3.788586 4.588294 4.665719 3.788384 3.577046 2.272994 2.272974 0.000000 4.770554 7.636267 6.267959 4.580542 6.407055 2.764142 2.195888 2.919265 2.919380 4.279470 3.433962 3.952836 1.094747 3.417763 2.147222 5.397204 6.151580 5.812373 3.812629 2.292609 3.476621 2.292739 3.812700 3.476812 4.911239 4.722795 4.722870 4.347011 0.000000 2.354913 6.990595 6.370101 2.606716 5.992485 4.754810 3.470345 5.095483 5.095521 6.033959 3.922449 3.467767 2.184167 2.158182 1.092573 4.622700 4.801152 3.983712 6.125391 4.560192 5.281047 4.560204 6.125411 5.281137 6.909619 6.240113 6.240196 5.009425 2.508486 0.000000 4.500568 2.292915 3.896827 3.398818 2.601763 7.300783 5.939687 8.190362 8.190247 7.393412 4.722054 3.458142 6.165158 3.896817 5.313923 2.159086 1.091733 2.156597 9.177115 8.447423 7.867090 8.447270 9.177023 7.866891 8.483996 7.042869 7.042887 4.907641 7.231632 5.868872 0.000000 2.514381 4.754322 5.800475 2.088812 4.637642 7.692238 6.157949 8.399669 8.399606 8.271581 5.375398 3.947307 5.776595 3.385436 4.523001 3.454684 2.201399 1.089961 9.481411 8.320609 8.187831 8.320503 9.481357 8.187737 9.367881 8.086135 8.086191 6.017626 6.668280 4.596923 2.546585 0.000000 0.5804015 0.3147016 0.2138932 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8382 LenP2D= 27816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.241862779229 -837.399923961499 -0.158061182270 -837.442098252853 -0.042174291353 -833.399829726007 4.042268526845 -837.230048973733 -3.830219247726 -837.454163276811 -0.224114303077 -837.708449138455 -0.254285861644 -837.729269705578 -0.020820567124 -837.743850739203 -0.014581033625 -837.752159317000 -0.008308577797 -837.753560892632 -0.001401575632 -837.753650929170 -0.000090036538 -837.753655855400 -0.000004926230 -837.753745236088 -0.000089380689 -837.753743996190 0.000001239899 -837.753745408704 -0.000001412514 -837.753745605780 -0.000000197076 -837.753745695104 -0.000000089324 -837.753745732244 -0.000000037140 -837.753745736931 -0.000000004687 -837.753745737180 -0.000000000249 -837.753745737214 -0.000000000034 -837.753745737230 -0.000000000016 -837.753745737 23 8.351514539312e+02 -4.589190512515e+03 1.598851897182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.81587571e-01 -9.01121664e-01 -7.41890798e-04 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 8 8 8 7 7 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 -0.002172905 -0.047507086 0.000005218 -0.050535061 0.030065543 0.000008851 0.044889799 0.034766847 0.000001371 -0.016965087 0.026787958 0.000036032 -0.003171015 -0.018184867 0.000007027 0.043573143 0.019896792 -0.000010935 -0.000866733 0.016056573 0.000148004 -0.005817499 -0.003874912 -0.000566780 -0.005860958 -0.003891390 0.000528334 -0.006039581 -0.006155544 -0.000020847 0.031652142 -0.023540370 -0.000105329 0.010720790 0.011753662 -0.000029948 -0.011838868 -0.022557865 -0.000001173 0.009382684 -0.004155640 -0.000037611 0.012657100 -0.014147502 0.000002529 -0.022451997 -0.000068861 0.000019271 -0.011262810 -0.005882949 -0.000013911 0.000855916 0.003020611 -0.000000252 0.004325118 0.003125945 0.002236657 -0.000145440 -0.007090481 -0.000228920 -0.002807871 0.002026031 -0.005126734 -0.000144963 -0.007092670 0.000225710 0.004314611 0.003132766 -0.002224581 -0.002804448 0.002023497 0.005128165 0.005247259 -0.002543467 0.000006784 -0.004094736 0.003051874 -0.004039366 -0.004092705 0.003044530 0.004026727 -0.009297682 0.011947846 0.000036829 0.004720718 -0.002861812 -0.000009517 -0.007286494 -0.002989883 0.000002576 0.000443851 0.005798628 -0.000002950 -0.005126278 -0.003953805 -0.000001234 0.050535061 0.013453294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.780000103420 -837.780008591338 -0.000008487918 -837.779997754032 0.000010837306 -837.780008844330 -0.000011090298 -837.780009531076 -0.000000686746 -837.780009538948 -0.000000007873 -837.780009548732 -0.000000009783 -837.780009553550 -0.000000004819 -837.780009553783 -0.000000000233 -837.780009553811 -0.000000000028 -837.780009553778 0.000000000034 -837.780009554 11 8.338786434314e+02 -4.533372949486e+03 1.571764602043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13275 0.85891 0.98310 0.96525 1.35731 0.82712 1.09800 0.46824 0.19669 0.40672 1.13276 0.85884 0.98944 0.93485 0.98125 1.24932 1.05649 0.24516 0.39205 0.37979 1.13274 0.85885 0.98847 0.93262 0.97766 1.26238 1.05231 0.22855 0.40093 0.38576 1.15944 0.83071 0.86716 0.67426 1.03026 0.95869 1.00749 0.12062 0.03132 0.35303 1.15965 0.83049 0.89117 0.65090 0.94095 0.99510 0.97402 0.04027 0.18012 0.31450 1.17439 0.81395 0.72471 0.52445 0.84039 0.86900 0.85496 0.05870 0.02864 0.00733 1.17447 0.81378 0.75818 0.44770 0.92209 0.91350 0.72201 -0.21783 -0.33145 0.20962 1.17428 0.81427 0.72525 0.70412 0.90562 0.91455 0.87758 0.21310 0.20887 0.16037 1.17428 0.81427 0.72525 0.70412 0.90565 0.91454 0.87755 0.21313 0.20887 0.16034 1.17425 0.81424 0.72317 0.71899 0.92358 0.86038 0.92359 0.24004 0.13177 0.23025 1.17432 0.81379 0.74511 0.65179 0.89141 0.98623 0.75188 0.09403 0.23462 0.23679 1.17433 0.81375 0.75164 0.45692 0.93307 0.89362 0.78494 -0.08026 -0.20227 0.21350 1.17438 0.81397 0.75280 0.56990 0.93966 0.92846 0.74538 0.16354 0.07234 0.23418 1.17432 0.81381 0.75717 0.40784 0.82478 0.92422 0.84213 -0.02917 -0.12230 0.21443 1.17434 0.81398 0.75045 0.57611 0.91470 0.96148 0.75098 0.09688 0.16614 0.22252 1.17431 0.81391 0.75631 0.38952 0.94557 0.77782 0.86131 -0.12842 -0.04308 0.22944 1.17435 0.81399 0.75441 0.57663 0.95391 0.93510 0.74134 0.08056 0.02803 0.21582 1.17432 0.81413 0.76246 0.48388 0.88565 0.90639 0.81949 0.11914 0.08388 0.20994 0.51035 0.27219 0.51324 0.27143 0.51022 0.26210 0.51324 0.27142 0.51035 0.27219 0.51022 0.26210 0.51110 0.26682 0.51080 0.26388 0.51080 0.26388 0.50825 0.15987 0.51596 0.23626 0.50595 0.19608 0.50175 0.21034 0.50657 0.20465 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 O O O N N 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 -0.294101 -0.219943 -0.220269 -0.032987 0.022821 0.103502 0.587941 -0.697994 -0.697993 -0.740252 -0.579974 0.260776 -0.394608 0.192779 -0.427579 0.223301 -0.274131 -0.259278 0.217455 0.215332 0.227680 0.215337 0.217456 0.227680 0.222079 0.225327 0.225325 0.331879 0.247773 0.297970 0.287918 0.288781 0.00000 1.11285681e+00 -9.30046165e-01 5.87158930e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8286 -2.3639 0.0001 3.6864 -91.9221 -128.7239 -106.4500 1.4506 0.0026 -0.0024 17.1099 -19.6919 2.5820 1.4506 0.0026 -0.0024 -44.6442 -43.9756 -0.0262 52.1165 -14.2617 -0.0098 -16.2385 3.7198 -0.0063 0.0056 -3885.5656 -2336.8942 -285.1881 113.1180 -0.2077 14.2046 -0.1358 -0.2855 -0.0921 -1172.9951 -772.3556 -381.0453 -0.0361 -0.1060 11.4129 0 -837.7800096 4.424E-9 3.688E-5 12.7207601,-14.6404474,1.9196873,1.0784626,0.0019233,-0.0017557 C01 [X(C13H14N2O3)] 1.1128568 -0.9300462 0.0000587 @ -0.000011339 -0.000017431 -0.000001377 -0.000011152 0.000016830 0.000002134 0.000092991 0.000071188 0.000002221 0.000121283 -0.000022247 0.000003618 -0.000094115 -0.000118790 -0.000006247 -0.000041493 -0.000017454 0.000000684 0.000069963 0.000057411 0.000000400 0.000006542 0.000028657 -0.000006320 0.000006034 0.000028839 0.000005479 -0.000007190 0.000000740 0.000000189 -0.000058989 -0.000012806 -0.000000633 0.000013034 -0.000049159 -0.000000289 0.000000147 -0.000047951 0.000000476 -0.000022682 -0.000032586 -0.000000958 -0.000006266 0.000030022 -0.000000282 0.000028970 0.000104701 0.000001710 0.000010199 -0.000114496 0.000000223 -0.000049827 0.000155950 -0.000001006 0.000004028 0.000003952 0.000004112 -0.000004849 -0.000009139 -0.000000945 -0.000004803 -0.000008177 -0.000008597 -0.000004562 -0.000009110 0.000001085 0.000004083 0.000003995 -0.000004192 -0.000004731 -0.000008375 0.000008548 0.000015893 -0.000013306 -0.000000114 -0.000011865 -0.000006007 -0.000003133 -0.000012662 -0.000006374 0.000002979 0.000020148 -0.000000647 0.000000438 -0.000011793 0.000007255 -0.000000090 -0.000004761 -0.000001700 -0.000000080 -0.000023373 -0.000003307 0.000000003 -0.000006864 -0.000010480 -0.000000034 232.15069999999992 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000146755 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29105.inp" -scrdir="/scratch/" chk=000146755-Freq.chk nprocshared=8 mem=21GB #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 000146755 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000225 0.000057 0.003498 0.001157 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.571224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.9497002063 208 488 208 65 65 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 32 32 32 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 0 232.15069999999992 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258056 0.000000 6.448220 2.275477 0.000000 1.324730 4.974658 5.138898 0.000000 5.629423 1.298067 1.297441 4.305529 0.000000 6.536418 6.839048 4.866846 5.811628 5.544866 0.000000 5.038004 5.816179 4.171106 4.268481 4.528957 1.544356 0.000000 7.041650 7.827096 5.907384 6.466953 6.551248 1.559873 2.527601 0.000000 7.041636 7.826938 5.907260 6.466917 6.551104 1.559875 2.527582 2.545508 0.000000 7.529193 6.450239 4.248281 6.606154 5.222342 1.549299 2.573043 2.522059 2.522067 0.000000 4.838637 4.416286 2.834020 3.779458 3.126122 2.581738 1.404025 3.633179 3.633092 2.896252 0.000000 3.707954 3.723289 2.929147 2.503852 2.580459 3.912563 2.486849 4.827921 4.827838 4.326746 1.434150 0.000000 4.143202 6.547267 5.256844 3.714848 5.328022 2.571470 1.435046 3.076566 3.076609 3.906909 2.440537 2.858100 0.000000 2.387114 4.833199 4.361979 1.429730 3.853145 4.383341 2.839520 5.095608 5.095569 5.204555 2.451867 1.444138 2.430143 0.000000 2.749989 6.150637 5.341096 2.434381 5.069592 3.864234 2.465493 4.373503 4.373517 5.037816 2.830386 2.496089 1.393219 1.418721 0.000000 4.165058 2.372735 2.394730 2.840338 1.470507 5.153626 3.847070 6.096885 6.096774 5.257164 2.571897 1.448422 4.302975 2.464554 3.783670 0.000000 3.625832 2.690025 3.626384 2.417124 2.436618 6.374971 4.955865 7.242356 7.242256 6.618790 3.826222 2.472511 5.092957 2.805113 4.222494 1.406543 0.000000 2.346361 4.086298 4.831002 1.379843 3.745450 6.643174 5.119469 7.393724 7.393655 7.185101 4.289538 2.859146 4.856447 2.428008 3.699976 2.445230 1.397626 0.000000 8.126012 8.650990 6.608738 7.552682 7.383178 2.195980 3.491742 1.105674 2.778355 2.738877 4.550867 5.830107 4.094343 6.167572 5.431571 7.056456 8.255816 8.463787 0.000000 6.680521 8.369966 6.611171 6.306293 7.095215 2.224993 2.792954 1.104803 2.812502 3.506031 4.069286 5.064768 2.785699 5.015119 4.040117 6.430280 7.437366 7.379888 1.785113 0.000000 7.010964 7.452610 5.601604 6.368549 6.226558 2.210525 2.792867 1.105156 3.518406 2.783303 3.589956 4.692964 3.418645 5.055420 4.523356 5.840444 6.971409 7.190962 1.790768 1.787806 0.000000 6.680468 8.369780 6.611029 6.306215 7.095045 2.224989 2.792910 2.812515 1.104803 3.506034 4.069176 5.064650 2.785717 5.015040 4.040096 6.430135 7.437226 7.379778 3.145482 2.628008 3.836102 0.000000 8.125993 8.650865 6.608648 7.552650 7.383067 2.195986 3.491730 2.778344 1.105674 2.738905 4.550807 5.830046 4.094366 6.167539 5.431574 7.056372 8.255737 8.463730 2.552226 3.145435 3.793957 1.785118 0.000000 7.010965 7.452323 5.601372 6.368506 6.226297 2.210524 2.792848 3.518403 1.105157 2.783293 3.589810 4.692828 3.418733 5.055372 4.523403 5.840252 6.971241 7.190858 3.793954 3.836101 4.383329 1.787807 1.790769 0.000000 8.542242 7.449151 5.204549 7.667511 6.253293 2.181136 3.519281 2.739448 2.739511 1.104991 3.993502 5.426389 4.735449 6.253250 5.967113 6.355250 7.721888 8.282933 2.490624 3.754742 3.114091 3.754800 2.490717 3.114161 0.000000 7.543943 5.975737 3.780705 6.545934 4.796256 2.213905 2.861114 2.782831 3.507486 1.105268 2.852945 4.194890 4.223513 5.199992 5.212176 4.965524 6.336499 7.003918 3.094285 3.818577 2.586981 4.391755 3.760996 3.813357 1.783545 0.000000 7.544018 5.975702 3.780679 6.546002 4.796231 2.213910 2.861162 3.507481 2.782789 1.105268 2.852966 4.194926 4.223584 5.200055 5.212251 4.965540 6.336529 7.003971 3.760943 4.391757 3.813393 3.818537 3.094238 2.586918 1.783541 1.790766 0.000000 5.802015 4.069492 2.084857 4.653531 2.792994 2.802482 2.168521 3.914013 3.913903 2.493875 1.087325 2.159124 3.436038 3.428867 3.917575 2.794945 4.186068 4.931601 4.665796 4.588416 3.788586 4.588294 4.665720 3.788385 3.577046 2.272994 2.272974 0.000000 4.770555 7.636267 6.267959 4.580543 6.407056 2.764141 2.195887 2.919265 2.919380 4.279469 3.433961 3.952836 1.094748 3.417764 2.147222 5.397205 6.151580 5.812373 3.812629 2.292609 3.476621 2.292738 3.812699 3.476812 4.911239 4.722794 4.722870 4.347012 0.000000 2.354913 6.990595 6.370101 2.606716 5.992485 4.754810 3.470344 5.095483 5.095521 6.033959 3.922449 3.467766 2.184167 2.158182 1.092572 4.622699 4.801151 3.983711 6.125392 4.560193 5.281047 4.560204 6.125411 5.281137 6.909620 6.240113 6.240196 5.009425 2.508487 0.000000 4.500568 2.292915 3.896827 3.398817 2.601763 7.300783 5.939688 8.190363 8.190247 7.393412 4.722055 3.458143 6.165158 3.896817 5.313923 2.159086 1.091733 2.156597 9.177115 8.447424 7.867090 8.447269 9.177023 7.866892 8.483997 7.042869 7.042887 4.907641 7.231633 5.868872 0.000000 2.514381 4.754321 5.800475 2.088812 4.637642 7.692238 6.157949 8.399670 8.399606 8.271582 5.375398 3.947308 5.776595 3.385436 4.523001 3.454685 2.201399 1.089961 9.481412 8.320609 8.187832 8.320502 9.481357 8.187737 9.367881 8.086135 8.086191 6.017626 6.668281 4.596922 2.546584 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:8,9,10,13,15,17,18,11,7,12,14,16,6,4,5,1,2,3/E:(1,2,3)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s6;s6;s7;s11;s7;s4s12;s13s14;s5s12;s16;s4s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5804015 0.3147016 0.2138932 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= 9316 NPrTT= 48006 LenC2= 8382 LenP2D= 27816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.254284113016 -837.230582395961 0.023701717055 -835.232273787909 1.998308608052 -836.955952138017 -1.723678350108 -837.714856069358 -0.758903931341 -837.756726411738 -0.041870342380 -837.770760952717 -0.014034540979 -837.779393256156 -0.008632303439 -837.779389058226 0.000004197930 -837.779748846061 -0.000359787835 -837.779846538389 -0.000097692327 -837.779899994185 -0.000053455797 -837.779931722004 -0.000031727819 -837.779933925772 -0.000002203768 -837.780013950363 -0.000080024591 -837.780013948046 0.000000002316 -837.780013523924 0.000000424122 -837.780014054212 -0.000000530287 -837.780014287617 -0.000000233405 -837.780014288872 -0.000000001256 -837.780014289202 -0.000000000330 -837.780014289469 -0.000000000266 -837.780014289489 -0.000000000020 -837.780014289 23 8.338786910078e+02 -4.533373218985e+03 1.571764813482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 2.17D+03 4.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.66D+03 9.54D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 5.61D+00 2.04D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 3.92D-03 6.95D-03. 71 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 6.89D-07 9.71D-05. 17 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 8.21D-11 1.55D-06. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 7.07D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.886 0.254 225.640 0.022 0.016 87.431 533.846 28.487 805.450 0.054 0.082 135.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1722.500S 2017-07-20T15:07:02.000+02:00 -18.79890 -18.79702 -18.78208 -14.21256 -14.16362 -9.99170 -9.98450 -9.97783 -9.97013 -9.95828 -9.94239 -9.93754 -9.93559 -9.93456 -9.92524 -9.89740 -9.89739 -9.89251 -1.10677 -1.04101 -0.94975 -0.85887 -0.80739 -0.78409 -0.76268 -0.71626 -0.70772 -0.67273 -0.63196 -0.62937 -0.62237 -0.59937 -0.55459 -0.52804 -0.51886 -0.49803 -0.47626 -0.47070 -0.46078 -0.44915 -0.44723 -0.43709 -0.43210 -0.41261 -0.40573 -0.40345 -0.39596 -0.38695 -0.37137 -0.36605 -0.34748 -0.34222 -0.34161 -0.33087 -0.32266 -0.30445 -0.30404 -0.29494 -0.26959 -0.26161 -0.25727 -0.25058 -0.23662 -0.23174 -0.21763 -0.15148 -0.09849 -0.08229 -0.04534 0.00807 0.04708 0.06044 0.07628 0.08744 0.09012 0.09565 0.10484 0.10862 0.11149 0.12059 0.12497 0.13169 0.14340 0.14638 0.15288 0.15362 0.16243 0.16373 0.16831 0.16998 0.18033 0.19777 0.19790 0.20438 0.21410 0.21749 0.22365 0.23202 0.24105 0.25433 0.25620 0.26576 0.26607 0.27860 0.28145 0.28315 0.28897 0.29781 0.31060 0.31159 0.32816 0.32848 0.34331 0.34808 0.35238 0.35364 0.36274 0.36824 0.38155 0.38396 0.38667 0.39383 0.39496 0.39975 0.42561 0.43108 0.44106 0.45823 0.46841 0.49456 0.49767 0.50367 0.50999 0.52542 0.53372 0.54942 0.55854 0.57372 0.58902 0.59385 0.60162 0.60977 0.62968 0.64491 0.64788 0.65828 0.68271 0.71334 0.72051 0.73417 0.74014 0.77636 0.79142 0.81037 0.86030 0.86916 0.89006 0.89559 0.90047 0.92641 0.94039 0.94935 0.95235 0.98482 0.99292 0.99768 1.04954 1.06664 1.06990 1.08020 1.12345 1.12784 1.12853 1.13993 1.14611 1.16237 1.18353 1.22577 1.24546 1.25227 1.26921 1.30570 1.34671 1.37857 1.41316 1.46444 1.52072 1.56361 1.64367 1.76792 22.26589 22.45889 22.52629 22.54551 22.59528 22.60573 22.61772 22.62686 22.65363 22.68588 22.71316 22.73173 22.78354 31.34444 31.40127 41.45174 41.50473 41.55895 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 O O O N N 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 -0.294116 -0.219950 -0.220276 -0.032971 0.022825 0.103345 0.588047 -0.697972 -0.697971 -0.740252 -0.579984 0.260851 -0.394525 0.192660 -0.427628 0.223313 -0.274152 -0.259251 0.217455 0.215333 0.227679 0.215338 0.217456 0.227678 0.222087 0.225339 0.225338 0.331868 0.247741 0.297983 0.287937 0.288774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.294116 -0.219950 -0.220276 -0.032971 0.022825 0.103345 0.588047 -0.037504 -0.037498 -0.067488 -0.248117 0.260851 -0.146784 0.192660 -0.129645 0.223313 0.013785 0.029523 0.00000 1.14400073e+00 -8.91492951e-01 5.88727366e-05 2.48886177e+02 2.54284560e-01 2.25640241e+02 2.15233221e-02 1.63505470e-02 8.74305825e+01 -9.8907 -0.0006 0.0003 0.0004 3.1016 6.2011 32.1142 39.5617 61.5641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1098 39.5091 61.5491 96.8982 126.0675 150.5175 183.8871 215.7424 226.3604 237.7118 266.9225 293.0958 308.9059 317.5551 337.0665 351.5847 353.6311 393.1651 417.1590 429.9958 452.4105 499.5260 528.0513 531.2644 598.0521 608.8711 636.2650 637.8078 652.3234 705.3293 727.2175 764.2598 771.0932 797.9457 834.3548 851.9660 877.9066 919.6092 934.5508 944.4970 949.4715 966.5408 985.7792 996.2474 1021.6426 1024.3995 1048.3562 1112.2623 1128.7853 1166.9025 1186.8087 1198.3740 1202.7459 1213.1807 1243.1497 1269.3441 1276.5406 1305.2320 1331.6292 1360.4326 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