Gaussian 09 GINC-KIMIK2033 CBGUSER 000251911 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000251911.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251911 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 14 14 14 11 13 14 13 5 6 12 7 9 15 8 10 16 8 17 18 19 20 11 13 21 11 22 23 24 25 26 27 28 29 1.2072 1.3764 1.4534 1.207 1.5065 1.5078 1.4874 1.5527 1.5555 1.11 1.5555 1.5418 1.1096 1.5404 1.1075 1.1011 1.1012 1.1016 1.5355 1.5102 1.1311 1.5145 1.1083 1.1126 1.1002 1.1027 1.1026 1.0947 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 17 6 6 6 7 7 19 5 5 5 11 11 13 6 6 6 11 11 22 1 1 9 4 4 4 24 24 25 2 2 3 2 2 2 27 27 28 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 12 12 7 9 15 9 15 15 8 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 13 21 13 21 21 11 22 23 22 23 23 9 10 10 24 25 26 25 26 26 3 9 9 27 28 29 28 29 29 116.8917 101.6419 113.1565 113.4471 106.368 104.1262 112.0562 111.6995 112.3861 109.8763 106.2084 105.2972 111.7485 110.7205 112.2948 110.2866 104.9687 111.6824 110.8509 112.1049 111.6559 105.7095 104.7178 110.9594 111.9613 111.4467 111.6778 106.1972 111.6599 110.6731 107.58 112.0806 105.6952 108.8942 112.7643 110.7577 109.563 109.6682 108.158 105.6502 121.7516 121.8809 116.3007 115.0533 108.8677 108.7733 108.4222 108.4409 106.992 122.2743 107.7444 129.9286 102.7328 110.3447 108.5112 112.1683 111.8959 110.8488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 13 13 13 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 10 10 10 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 5 5 13 13 21 21 5 5 11 11 21 21 6 6 22 22 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 3 9 27 28 29 7 9 15 7 9 15 8 10 16 8 10 16 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 11 13 21 11 13 21 11 13 21 7 19 20 7 19 20 7 19 20 11 22 23 11 22 23 11 22 23 6 19 20 6 19 20 6 19 20 1 10 1 10 1 10 2 3 2 3 2 3 1 9 1 9 1 9 -5.3112 177.0882 167.6176 47.8578 -73.7728 38.4559 -79.6623 161.6364 -83.5482 158.3337 39.6323 -38.8309 78.6528 -161.6041 82.9721 -159.5442 -39.8011 57.5487 -64.3483 179.3979 -57.585 -179.4819 64.2643 -23.5906 -145.2913 97.113 89.4041 -32.2965 -149.8922 -146.5642 91.7351 -25.8606 57.0145 -177.383 -58.5267 -57.373 68.2295 -172.9142 177.1959 -57.2016 61.6547 24.5825 -95.7783 145.762 -89.2276 150.4117 31.9519 147.0102 26.6494 -91.8103 -54.757 -178.0822 65.7596 59.6278 -63.6974 -179.8557 -175.4642 61.2106 -54.9476 -0.6078 119.4282 -121.9741 120.8165 -119.1475 -0.5499 -120.7785 -0.7425 117.8552 147.9659 -34.9521 23.1441 -159.7739 -95.344 81.738 127.4938 -49.8605 -107.1406 75.5051 9.4365 -167.9178 -149.1412 33.7809 -25.2128 157.7093 89.5408 -87.5371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6201 LenP2D= 21316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.41D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00270 0.00535 0.00606 0.00911 0.01211 0.01422 0.01793 0.01996 0.02248 0.02894 0.03805 0.03864 0.03921 0.04552 0.04819 0.04982 0.04998 0.05173 0.05293 0.05620 0.05742 0.05774 0.06381 0.06769 0.06851 0.06897 0.07040 0.07438 0.08171 0.08412 0.09091 0.09782 0.09963 0.10223 0.10645 0.11773 0.12560 0.15433 0.15797 0.15999 0.16002 0.16029 0.16119 0.16215 0.18146 0.19404 0.24057 0.24951 0.25125 0.25332 0.25463 0.25723 0.26443 0.27371 0.27642 0.27987 0.28553 0.29763 0.30659 0.31297 0.31637 0.32367 0.32635 0.32768 0.32833 0.33177 0.33275 0.33405 0.33425 0.33512 0.33548 0.33656 0.33713 0.34253 0.34270 0.34513 0.38100 0.47855 0.84184 1.01386 RFO step: Lambda=-3.26366196D-07. 1 2 3 0.00129942 0.00000140 0.00000000 0.00000269 0.00000245 0.00000245 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.37343 2.63264 2.80414 2.36638 2.82724 2.83050 2.79991 2.96583 2.95718 2.08405 2.96583 2.93730 2.08504 2.96135 2.08095 2.08633 2.08679 2.08639 2.93032 2.87304 2.09165 2.88974 2.08614 2.09317 2.10829 2.08663 2.08675 2.07623 2.08438 2.08352 2.01819 1.77546 1.98959 1.99407 1.84607 1.84922 1.92609 1.96873 1.96627 1.90315 1.84146 1.87447 1.92190 1.93847 1.97291 1.91116 1.81582 1.94258 1.91974 1.97913 1.93779 1.86945 1.81154 1.93108 1.94836 1.94066 1.95921 1.87408 1.91133 1.99360 1.86338 1.94273 1.85357 1.89214 1.94298 1.95419 1.88960 1.89313 1.88962 1.89269 2.13971 2.14170 2.00172 2.00081 1.90394 1.90331 1.88553 1.88632 1.88041 2.14890 1.91882 2.21547 1.82816 1.92522 1.91672 1.94297 1.94056 1.90907 -0.08728 3.05454 3.13991 1.04743 -1.05798 0.73026 -1.36360 2.86176 -1.42479 2.76454 0.70671 -0.74529 1.32373 -2.87961 1.40672 -2.80744 -0.72760 1.01466 -1.10192 3.13179 -1.01678 -3.13337 1.10035 -0.43377 -2.57122 1.64287 1.57989 -0.55756 -2.62665 -2.53931 1.60643 -0.46266 1.06596 -3.02498 -0.93376 -0.94580 1.24644 -2.94552 3.13902 -0.95192 1.13930 0.47160 -1.61157 2.58560 -1.55416 2.64585 0.55983 2.57279 0.48962 -1.59640 -0.99259 -3.11510 1.08249 1.01271 -1.10979 3.08780 -3.07931 1.08137 -1.00423 -0.02271 2.05390 -2.12941 2.09048 -2.11610 -0.01622 -2.08699 -0.01038 2.08950 2.39599 -0.73510 0.17482 -2.95627 -1.88118 1.27092 2.56494 -0.57641 -1.54260 1.59923 0.48993 -2.65142 -2.43024 0.70083 -0.27260 2.85848 1.77787 -1.37424 0.00020 0.00015 -0.00008 0.00008 0.00007 0.00003 0.00005 0.00004 -0.00005 0.00001 -0.00003 -0.00009 0.00002 0.00006 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00013 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00008 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00037 -0.00028 -0.00002 0.00021 0.00017 0.00022 0.00003 -0.00038 0.00010 -0.00015 -0.00032 0.00008 -0.00005 0.00001 -0.00008 -0.00007 -0.00007 -0.00002 -0.00023 0.00017 0.00000 -0.00004 0.00002 -0.00009 -0.00003 -0.00005 0.00000 -0.00005 -0.00004 0.00004 -0.00010 -0.00015 -0.00020 0.00011 0.00001 -0.00017 -0.00022 0.00010 0.00015 0.00001 -0.00007 -0.00004 -0.00004 0.00017 -0.00004 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-0.00030 -0.00084 -0.00076 2.37365 2.63324 2.80360 2.36644 2.82767 2.83077 2.80018 2.96605 2.95668 2.08409 2.96556 2.93693 2.08510 2.96159 2.08096 2.08616 2.08672 2.08625 2.93025 2.87258 2.09178 2.88988 2.08607 2.09326 2.10821 2.08656 2.08671 2.07627 2.08435 2.08353 2.01826 1.77538 1.98937 1.99370 1.84626 1.84946 1.92584 1.96831 1.96621 1.90346 1.84125 1.87440 1.92177 1.93860 1.97312 1.91121 1.81581 1.94226 1.92019 1.97873 1.93783 1.86970 1.81157 1.93085 1.94862 1.94027 1.95924 1.87435 1.91097 1.99363 1.86388 1.94295 1.85335 1.89196 1.94350 1.95423 1.88989 1.89299 1.88881 1.89274 2.13985 2.14141 2.00187 2.00083 1.90381 1.90326 1.88550 1.88629 1.88065 2.14861 1.91902 2.21556 1.82831 1.92547 1.91694 1.94283 1.94039 1.90880 -0.08749 3.05504 3.14013 1.04759 -1.05778 0.72954 -1.36405 2.86095 -1.42489 2.76471 0.70652 -0.74597 1.32305 -2.88035 1.40552 -2.80864 -0.72886 1.01455 -1.10191 3.13162 -1.01637 -3.13283 1.10070 -0.43196 -2.56876 1.64494 1.58188 -0.55492 -2.62441 -2.53729 1.60910 -0.46039 1.06635 -3.02455 -0.93320 -0.94558 1.24671 -2.94512 3.13939 -0.95151 1.13984 0.47344 -1.60918 2.58762 -1.55219 2.64838 0.56199 2.57445 0.49183 -1.59455 -0.99176 -3.11448 1.08283 1.01333 -1.10940 3.08792 -3.07831 1.08216 -1.00371 -0.02485 2.05131 -2.13189 2.08773 -2.11929 -0.01931 -2.08967 -0.01350 2.08648 2.39634 -0.73482 0.17523 -2.95593 -1.88054 1.27148 2.56465 -0.57597 -1.54316 1.59940 0.48912 -2.65150 -2.43092 0.70023 -0.27297 2.85818 1.77703 -1.37501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000031 0.007368 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.225340e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 14 14 14 11 13 14 13 5 6 12 7 9 15 8 10 16 8 17 18 19 20 11 13 21 11 22 23 24 25 26 27 28 29 1.256 1.3931 1.4839 1.2522 1.4961 1.4978 1.4816 1.5695 1.5649 1.1028 1.5695 1.5544 1.1034 1.5671 1.1012 1.104 1.1043 1.1041 1.5507 1.5203 1.1069 1.5292 1.1039 1.1077 1.1157 1.1042 1.1043 1.0987 1.103 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 17 6 6 6 7 7 19 5 5 5 11 11 13 6 6 6 11 11 22 1 1 9 4 4 4 24 24 25 2 2 3 2 2 2 27 27 28 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 12 12 7 9 15 9 15 15 8 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 13 21 13 21 21 11 22 23 22 23 23 9 10 10 24 25 26 25 26 26 3 9 9 27 28 29 28 29 29 115.6339 101.7266 113.9952 114.2516 105.7718 105.9527 110.3567 112.7998 112.6591 109.0424 105.508 107.3993 110.1167 111.0662 113.0394 109.5014 104.0386 111.3017 109.993 113.3957 111.027 107.1116 103.7933 110.6428 111.633 111.1917 112.2542 107.3766 109.5111 114.2246 106.7639 111.3101 106.2017 108.4118 111.3243 111.9669 108.2661 108.4683 108.267 108.4431 122.5966 122.7103 114.6902 114.638 109.0878 109.0517 108.0328 108.078 107.7396 123.1229 109.9401 126.937 104.7461 110.307 109.8197 111.3239 111.186 109.3819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 13 13 13 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 10 10 10 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 5 5 13 13 21 21 5 5 11 11 21 21 6 6 22 22 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 3 9 27 28 29 7 9 15 7 9 15 8 10 16 8 10 16 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 11 13 21 11 13 21 11 13 21 7 19 20 7 19 20 7 19 20 11 22 23 11 22 23 11 22 23 6 19 20 6 19 20 6 19 20 1 10 1 10 1 10 2 3 2 3 2 3 1 9 1 9 1 -5.0009 175.0123 179.9035 60.013 -60.6179 41.841 -78.1284 163.9669 -81.6345 158.3962 40.4914 -42.702 75.8441 -164.9897 80.5992 -160.8547 -41.6884 58.1358 -63.1354 179.4385 -58.2575 -179.5287 63.0452 -24.8532 -147.3203 94.1296 90.521 -31.9461 -150.4962 -145.4915 92.0414 -26.5087 61.0752 -173.3185 -53.5003 -54.1903 71.416 -168.7659 179.8524 -54.5413 65.2768 27.0209 -92.336 148.1437 -89.0468 151.5963 32.076 147.4102 28.0533 -91.467 -56.8715 -178.4819 62.0221 58.0242 -63.5862 176.9178 -176.4317 61.9579 -57.5381 -1.3014 117.6797 -122.0062 119.7756 -121.2433 -0.9293 -119.5756 -0.5945 119.7196 137.2802 -42.1181 10.0167 -169.3816 -107.7834 72.8183 146.9605 -33.0256 -88.3847 91.6292 28.0712 -151.915 -139.2427 40.1548 -15.6186 163.779 101.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435012 0.000000 3.346890 2.263989 0.000000 4.053063 4.590856 4.451381 0.000000 3.632324 3.507654 3.044586 1.506534 0.000000 3.623433 5.240077 4.723853 1.507847 2.336675 0.000000 3.908592 4.392738 3.056530 2.449240 1.552663 2.451477 0.000000 3.913679 5.418197 4.241679 2.449977 2.453391 1.555455 1.540403 0.000000 2.401207 2.332882 2.465223 2.415148 1.555461 2.907722 2.572186 3.261504 0.000000 2.383762 4.722056 4.517513 2.424326 2.906480 1.541780 3.233087 2.548238 2.590770 0.000000 1.207195 3.335719 3.226967 2.846094 2.557368 2.545166 3.027796 3.030638 1.535452 1.514509 0.000000 5.532210 5.735439 5.529876 1.487441 2.498909 2.504185 3.166651 3.164633 3.753173 3.762851 4.326877 0.000000 2.805216 1.376447 1.206984 3.780019 2.521652 4.233039 3.107334 4.162937 1.510192 3.881208 2.526190 4.966777 0.000000 4.439990 1.453428 2.694602 5.972029 4.763570 6.579709 5.430971 6.569681 3.700512 6.045990 4.587838 7.058342 2.411802 0.000000 4.517468 3.498405 3.232486 2.181176 1.109960 3.329469 2.226089 3.383677 2.196692 3.967470 3.514184 2.655745 2.751230 4.631807 0.000000 4.506594 6.290403 5.829954 2.178206 3.326699 1.109565 3.383144 2.227122 3.963082 2.189630 3.499130 2.658506 5.331147 7.655910 4.213072 0.000000 3.596631 4.056539 2.283543 3.359942 2.215394 3.229748 1.107506 2.209833 2.658851 3.604549 3.019595 4.236497 2.688805 4.890646 2.804030 4.223000 0.000000 4.993540 5.068916 3.631921 3.021472 2.200036 3.220363 1.101078 2.199329 3.474084 4.243170 4.112075 3.248196 3.841064 5.994102 2.411563 3.973000 1.760483 0.000000 5.000856 6.404795 5.138762 3.011916 3.210244 2.203934 2.196763 1.101151 4.263265 3.455445 4.113997 3.231734 5.143552 7.534895 3.958395 2.417133 2.948952 2.349393 0.000000 3.611423 5.651624 4.300873 3.360101 3.230936 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13246 0.85919 0.97749 0.82921 1.24569 1.20555 0.95302 0.32794 0.28607 0.32896 1.13237 0.85929 0.95322 0.87363 0.99376 1.24687 1.19554 0.14880 0.46513 0.38249 1.13244 0.85921 0.97432 0.82798 1.28924 1.03104 1.09494 0.41679 0.37144 0.20468 1.15955 0.83068 0.84053 0.79300 0.90388 0.89812 1.16882 0.06696 0.04936 0.37282 1.17442 0.81400 0.73004 0.61536 0.80993 0.91603 0.84543 0.00925 0.21940 0.06558 1.17441 0.81405 0.73231 0.58789 0.91551 0.80514 0.85376 0.17450 -0.00677 0.07407 1.17426 0.81421 0.72161 0.62801 0.90437 0.89615 0.87589 0.15880 0.19701 0.12676 1.17428 0.81422 0.72442 0.61526 0.89272 0.90807 0.86918 0.18888 0.18846 0.10951 1.17425 0.81386 0.72525 0.64056 0.86585 0.88048 0.91602 0.04946 0.03638 0.18343 1.17425 0.81406 0.72784 0.64752 0.86160 0.90721 0.92157 0.09452 0.15872 0.22958 1.17461 0.81377 0.79551 0.34149 0.91607 0.89260 0.66376 0.05612 0.06558 0.15751 1.17427 0.81430 0.73521 0.69378 0.88235 0.85870 0.94386 0.17921 0.15597 0.22014 1.17455 0.81382 0.80378 0.24058 0.88629 0.73718 0.85094 0.05111 0.17262 0.06190 1.17432 0.81431 0.75317 0.66420 0.70169 0.98083 0.96998 0.06936 0.20259 0.17895 0.51600 0.23279 0.51673 0.24358 0.50681 0.21537 0.51767 0.24427 0.51808 0.24123 0.51522 0.25572 0.49282 0.20911 0.50742 0.25747 0.50318 0.24598 0.51770 0.27540 0.51368 0.25387 0.51381 0.25429 0.51542 0.25275 0.51232 0.24762 0.51356 0.24190 2.1016 -2.5352 0.6542 3.3574 -69.5859 -84.7668 -87.3615 4.6652 -3.9860 0.0682 10.9855 -4.1954 -6.7901 4.6652 -3.9860 0.0682 -49.0755 22.9983 22.7212 8.3060 3.2597 15.2928 6.3529 20.1683 5.2916 3.7291 -2009.6666 -798.9383 -495.2172 54.3295 1.8673 37.2748 -26.1605 6.0692 -14.4152 -500.4949 -489.5736 -203.4389 -13.6728 13.7445 4.2859 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 0 182.11189999999993 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235809 0.000000 3.467371 2.327116 0.000000 4.139810 4.747357 4.460073 0.000000 3.626390 3.720449 3.023268 1.496113 0.000000 3.636167 5.267510 4.840944 1.497837 2.322234 0.000000 3.809742 4.595403 3.159920 2.444989 1.569450 2.468131 0.000000 3.838334 5.536610 4.442646 2.442082 2.472267 1.569452 1.567076 0.000000 2.465844 2.386830 2.483489 2.444203 1.564873 2.912475 2.610643 3.311390 0.000000 2.447775 4.607605 4.676244 2.460062 2.901908 1.554353 3.256603 2.575445 2.593054 0.000000 1.255965 3.200603 3.349052 2.896839 2.544460 2.546194 2.999377 3.019573 1.550659 1.529183 0.000000 5.597616 5.964786 5.483272 1.481649 2.497306 2.502379 3.145685 3.134567 3.778590 3.797598 4.366384 0.000000 2.810923 1.393135 1.252234 3.835727 2.590887 4.296650 3.249543 4.312744 1.520349 3.914489 2.535654 5.021438 0.000000 4.220985 1.483890 2.736638 6.139105 4.973440 6.625627 5.634119 6.698407 3.763360 5.956988 4.474432 7.302100 2.435452 0.000000 4.516120 3.824268 3.099333 2.145346 1.102831 3.302313 2.238975 3.396300 2.188882 3.950439 3.498108 2.633296 2.797683 4.957241 0.000000 4.525467 6.287361 5.941559 2.144226 3.302959 1.103353 3.404559 2.244100 3.948989 2.185963 3.494643 2.643414 5.376455 7.676658 4.173007 0.000000 3.444556 4.229164 2.468475 3.355338 2.220694 3.245296 1.101192 2.244726 2.693911 3.625981 2.974291 4.211019 2.853504 5.061587 2.809916 4.245420 0.000000 4.896231 5.346686 3.690634 2.983937 2.206113 3.224765 1.104038 2.217247 3.504605 4.261138 4.085507 3.181951 3.988248 6.285892 2.418221 3.984605 1.773967 0.000000 4.930397 6.553011 5.323062 2.972979 3.216062 2.214637 2.219524 1.104284 4.302802 3.485151 4.106458 3.156527 5.293249 7.700167 3.955491 2.441659 2.989631 2.362426 0.000000 3.497175 5.718676 4.600132 3.361943 3.257165 2.227052 2.232751 1.104069 3.705377 2.657360 3.013162 4.206288 4.539675 6.780027 4.245434 2.817346 2.422549 2.970015 1.779507 0.000000 3.060756 2.426965 3.291921 2.578241 2.161741 3.315986 3.526476 4.096062 1.106854 2.903257 2.141835 3.832207 2.144666 3.901802 2.514176 4.195884 3.762516 4.328361 5.023262 4.579270 0.000000 2.573545 5.328545 5.297161 3.442360 3.840299 2.217755 3.846532 2.875280 3.506876 1.103939 2.150955 4.669835 4.650914 6.571611 4.926809 2.565910 4.071185 4.848896 3.696213 2.552712 3.913546 0.000000 3.034583 4.802078 5.319777 2.694159 3.420556 2.173059 4.127480 3.522402 2.980542 1.107659 2.151080 3.947233 4.369512 6.217775 4.333666 2.483142 4.576848 5.075551 4.328880 3.726960 2.866331 1.794235 0.000000 5.998336 6.503878 5.621248 2.195041 2.821695 2.828412 2.916928 2.902487 4.300850 4.304262 4.840455 1.115659 5.396679 7.750361 2.928381 2.948673 4.007923 2.632147 2.600381 3.995228 4.588682 5.038488 4.677273 0.000000 6.118306 5.897627 5.542783 2.117677 2.770593 3.441724 3.693977 4.044190 3.987637 4.556036 4.888427 1.104197 5.070587 7.180016 2.466930 3.683939 4.682406 3.606536 4.125870 5.119018 3.865022 5.526693 4.593198 1.796288 0.000000 6.125094 6.744751 6.458732 2.117264 3.437416 2.775011 4.052709 3.680273 4.533045 4.019650 4.891068 1.104261 5.895154 8.142999 3.677088 2.473860 5.121005 4.151905 3.581495 4.675753 4.450907 4.796882 3.969112 1.796853 1.783726 0.000000 4.783316 2.058888 3.800299 6.780559 5.752755 7.298753 6.561038 7.542213 4.442346 6.503700 5.075120 7.959299 3.312804 1.098695 5.726776 8.302618 6.056782 7.250022 8.567600 7.626937 4.345946 7.116371 6.604777 8.513105 7.786913 8.728060 0.000000 5.008173 2.134154 2.690894 6.369936 5.090552 7.008232 5.711996 6.960460 4.148364 6.558516 5.109790 7.375616 2.728875 1.103007 4.857557 8.076401 5.147045 6.188039 7.882692 7.141226 4.326628 7.244885 6.869568 7.743623 7.139536 8.295998 1.818000 0.000000 3.979354 2.127674 2.753344 6.512260 5.305754 6.776307 5.693602 6.680554 4.088297 6.028384 4.500903 7.744211 2.725570 1.102550 5.444212 7.842655 4.952645 6.389116 7.697209 6.590358 4.446828 6.481083 6.421379 8.101135 7.753537 8.590900 1.816126 1.799837 0.000000 1.2720507 0.4795711 0.4324009 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6182 LenP2D= 21212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.37D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.311078801210 -669.404595322097 -0.093516520887 -669.491590472975 -0.086995150878 -668.964947149200 0.526643323775 -669.555826793184 -0.590879643984 -669.597609777188 -0.041782984004 -669.605641732014 -0.008031954826 -669.606019691208 -0.000377959194 -669.606039520353 -0.000019829146 -669.606042846980 -0.000003326627 -669.606015130842 0.000027716138 -669.606015539872 -0.000000409030 -669.606015496979 0.000000042893 -669.606015557907 -0.000000060928 -669.606015561305 -0.000000003398 -669.606015561676 -0.000000000371 -669.606015561688 -0.000000000012 -669.606015561666 0.000000000022 -669.606015562 18 6.670491340344e+02 -3.511874946985e+03 1.201513919983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26826194e-01 -9.97424254e-01 2.57366894e-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 8 8 8 7 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 -0.050671220 0.057915857 -0.010816454 0.001875734 0.000045708 0.018335255 -0.009865969 0.000506065 -0.068107760 0.007601187 -0.008901608 -0.006427072 0.003527504 0.003250162 0.008040006 -0.001653118 -0.000522248 0.006883120 -0.008915153 -0.003645327 -0.011299776 0.008695232 0.003996289 -0.004954677 0.002586176 -0.011601892 0.008270547 0.015067528 0.008733334 0.004133193 0.040896797 -0.046370496 0.008681243 -0.003281107 0.002800701 0.009195269 0.011340998 0.002606659 0.059593050 -0.004917394 -0.002001501 0.004444419 0.003230078 0.004027241 0.002540307 -0.004359249 -0.002628510 0.001682821 0.001803840 -0.002141367 0.002933477 0.001856578 -0.002412611 0.000193984 0.002201614 -0.001533718 -0.000233871 -0.000107377 0.002545565 0.000673359 0.000579450 0.002111674 -0.014968113 -0.003891876 -0.000626919 -0.000672640 -0.000980149 -0.003079116 -0.002077128 0.002557396 -0.001977021 -0.008254851 -0.000855609 -0.001174530 -0.000186057 0.001389329 0.000637189 0.000055798 -0.007044913 -0.000749232 -0.000490384 -0.003234281 -0.002619660 -0.004329878 -0.005432027 0.002809314 -0.002837186 0.068107760 0.015391514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.618295069542 -669.618317239178 -0.000022169637 -669.618316463623 0.000000775555 -669.618317434036 -0.000000970412 -669.618317500958 -0.000000066922 -669.618317512266 -0.000000011308 -669.618317513006 -0.000000000740 -669.618317513084 -0.000000000078 -669.618317513104 -0.000000000021 -669.618317513 9 6.664416563295e+02 -3.493975056098e+03 1.192965350047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806716 -18.763263 -18.760827 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0.520314 0.525434 0.531052 0.567209 0.579441 0.604521 0.626568 0.685780 0.693680 0.716719 0.720645 0.738904 0.782875 0.797892 0.829101 0.842728 0.854533 0.868167 0.879160 0.900911 0.926596 0.942177 0.966886 0.987896 1.010719 1.017890 1.036616 1.051909 1.062552 1.086669 1.090817 1.098071 1.102328 1.122350 1.154066 1.173974 1.182836 1.202502 1.238347 1.274003 1.299683 1.368494 1.447793 1.508113 1.541738 1.656298 1.680022 1.754848 22.377964 22.488235 22.509170 22.547053 22.579184 22.592925 22.615168 22.665553 22.679181 22.687830 31.542345 41.507151 41.529540 41.558198 29.115786 29.116687 29.116907 22.048727 15.956451 15.956311 15.958426 15.958580 15.958945 15.953740 15.957495 15.954765 15.957767 15.957310 2.486900 2.645842 2.824904 1.627364 1.599558 1.475090 1.477279 1.607455 1.533511 1.514983 1.513552 1.387075 1.696930 1.459458 1.286073 1.421299 1.320995 1.183542 1.570908 1.420132 1.255118 1.540640 2.019096 1.370957 1.332670 1.112509 1.173175 1.583608 1.601996 1.536061 1.544678 2.018533 1.515738 1.462336 1.312381 2.315622 2.425664 2.296307 1.782988 2.050447 2.330122 2.018047 1.291007 1.236913 1.251648 1.188887 1.433538 1.272959 1.303528 1.361814 1.207740 1.476427 1.485588 1.671743 1.287149 1.140228 1.462110 1.409179 1.141573 1.352942 1.445794 1.602405 1.645775 1.597950 1.671775 1.259846 1.434570 1.320984 1.318107 1.570961 1.775097 1.576096 2.039761 1.492863 1.793047 1.948203 1.687074 2.106730 1.649577 1.692533 1.982256 1.752063 2.236314 1.854762 2.176419 2.387440 2.633412 2.493930 2.252095 1.845509 2.425881 2.023003 2.044749 2.113834 2.361412 2.339748 2.606199 2.060636 1.995193 1.773039 2.264121 2.301056 2.485407 2.423540 1.888859 2.488616 2.515010 2.527092 2.644528 2.756108 2.841922 2.379530 2.914135 3.005569 2.964558 2.784621 2.802625 3.012389 2.960676 2.992433 2.780226 2.707460 2.713754 2.804727 2.688923 2.669540 2.755637 2.861831 2.763357 2.841218 2.711288 2.885036 2.784741 2.712871 2.934289 2.839412 3.208154 3.818609 3.422464 5.121029 5.080321 5.394528 57.412500 57.407039 57.391133 57.403118 57.398084 57.416289 57.401844 57.376163 57.373120 57.399004 80.071855 105.849354 105.844199 105.840470 6.664416563295D+02 PT1769.700S Thu Feb 8 11:16:16 2018 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 O O O N 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 -0.145563 -0.251095 -0.202082 -0.083714 -0.199444 -0.124866 -0.497077 -0.485007 -0.285524 -0.536880 0.122983 -0.657794 0.207242 -0.509389 0.251210 0.239687 0.277817 0.238057 0.240693 0.229054 0.298070 0.235113 0.250836 0.206894 0.232455 0.231900 0.231837 0.240052 0.244533 0.00000 -9.99920 -9.94716 -9.94184 -9.93954 -9.92696 -9.92012 -9.90885 -9.89849 -9.89330 -1.00812 -0.95997 -0.92993 -0.86648 -0.73578 -0.71426 -0.68756 -0.65963 -0.61808 -0.60497 -0.53906 -0.52830 -0.51124 -0.47374 -0.45221 -0.44280 -0.43017 -0.42604 -0.41464 -0.40475 -0.39274 -0.38878 -0.36968 -0.36871 -0.36724 -0.36208 -0.35599 -0.34295 -0.32508 -0.31331 -0.30349 -0.30122 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41.52954 41.55820 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80672 -18.76326 -18.76083 -13.99851 -10.02903 -9.99920 -9.94716 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85911 0.98104 0.85347 1.21039 1.19873 0.95415 0.33592 0.31717 0.33652 1.13243 0.85924 0.95500 0.89141 0.97740 1.25158 1.18090 0.15701 0.46785 0.38556 1.13253 0.85915 0.97701 0.85227 1.29965 1.01688 1.06036 0.43347 0.36931 0.23057 1.15948 0.83076 0.83648 0.77404 0.91022 0.89514 1.18426 0.06098 0.03204 0.38443 1.17442 0.81399 0.73000 0.62172 0.80592 0.92177 0.84048 -0.00141 0.23226 0.07154 1.17442 0.81405 0.73258 0.59057 0.91425 0.79724 0.85872 0.17522 -0.00478 0.08718 1.17430 0.81421 0.72275 0.63310 0.90072 0.88485 0.87274 0.17150 0.17930 0.13211 1.17431 0.81424 0.72346 0.62831 0.89041 0.90250 0.86019 0.18999 0.18209 0.10792 1.17427 0.81388 0.72587 0.63987 0.85887 0.87236 0.92726 0.02980 0.04533 0.17046 1.17427 0.81408 0.72773 0.65562 0.85047 0.91175 0.92113 0.08626 0.16964 0.21859 1.17471 0.81376 0.79575 0.36634 0.88981 0.87577 0.65917 0.05989 0.06067 0.15915 1.17428 0.81432 0.73428 0.69641 0.87279 0.86594 0.93993 0.17019 0.16122 0.21991 1.17465 0.81385 0.80311 0.27135 0.87577 0.72909 0.82447 0.05142 0.17929 0.06218 1.17437 0.81432 0.75183 0.67364 0.69033 0.97901 0.96055 0.07621 0.19722 0.18638 0.51829 0.23000 0.51935 0.23769 0.51023 0.21745 0.51615 0.25058 0.51646 0.24785 0.51369 0.26030 0.50192 0.20697 0.50832 0.25177 0.50461 0.24968 0.51199 0.28575 0.51283 0.25451 0.51298 0.25595 0.51318 0.25318 0.50988 0.25151 0.50926 0.24123 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 O O O N 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 -0.179054 -0.258370 -0.231219 -0.067827 -0.210702 -0.139463 -0.485575 -0.473410 -0.257959 -0.529531 0.144987 -0.649279 0.214823 -0.503853 0.251713 0.242961 0.272312 0.233262 0.235686 0.226013 0.291112 0.239906 0.245710 0.202259 0.232662 0.231069 0.233642 0.238614 0.249512 0.00000 9.02077797e-01 -7.61351466e-01 4.41485853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2929 -1.9352 1.1221 3.2033 -68.5019 -85.2510 -87.3631 2.7514 -4.3454 -0.5613 11.8701 -4.8790 -6.9911 2.7514 -4.3454 -0.5613 -54.5911 35.2513 22.4113 13.0960 9.8268 16.7656 7.0379 26.2897 9.4154 6.6596 -2049.1460 -772.7809 -486.7551 51.8150 12.6178 49.2988 -31.9808 26.0779 -24.1633 -527.1840 -504.9877 -207.2141 -19.8708 13.1682 0.4827 0 -669.6183175 4.485E-9 7.531E-5 8.8251411,-3.627437,-5.1977042,2.0455939,-3.2307346,-0.4173107 C01 [X(C10H15N1O3)] 0.9020778 -0.7613515 0.4414859 @ -0.000112457 0.000163119 -0.000055314 -0.000223189 -0.000017799 0.000029141 -0.000045599 -0.000046725 -0.000064157 0.000000439 0.000003017 0.000064499 -0.000112847 0.000090442 0.000082505 0.000013513 0.000089049 -0.000056276 -0.000034147 -0.000144048 -0.000122774 0.000042402 0.000137255 0.000019572 -0.000097246 -0.000072919 -0.000190577 0.000101133 -0.000029196 -0.000086321 0.000105651 -0.000237656 0.000100119 0.000060627 -0.000027000 0.000004306 0.000297385 0.000098977 0.000080849 0.000097782 -0.000018427 0.000044499 0.000027657 -0.000021491 -0.000007608 0.000015051 0.000004961 0.000019553 -0.000000652 0.000033578 0.000043016 0.000003244 0.000046654 0.000013851 -0.000029914 -0.000036749 0.000030325 -0.000003794 -0.000040666 0.000004350 -0.000014417 0.000022460 0.000046022 -0.000019137 -0.000025020 -0.000004267 -0.000052341 0.000001977 0.000022834 0.000002543 0.000000293 0.000022728 -0.000002355 0.000021887 -0.000016420 0.000003012 0.000009759 -0.000014941 -0.000009101 -0.000002116 -0.000003627 -0.000006712 0.000022428 -0.000003060 -0.000006531 -0.000026045 -0.000002827 182.11189999999993 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251911 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9085.inp" -scrdir="/scratch/" chk=000251911-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251911 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000431 0.000108 0.072963 0.016804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.715932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.9497361434 170 396 170 53 53 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 29 29 29 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 0 182.11189999999993 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235809 0.000000 3.467370 2.327116 0.000000 4.139811 4.747358 4.460073 0.000000 3.626390 3.720449 3.023268 1.496113 0.000000 3.636167 5.267510 4.840944 1.497837 2.322234 0.000000 3.809742 4.595403 3.159920 2.444989 1.569450 2.468132 0.000000 3.838333 5.536610 4.442646 2.442082 2.472267 1.569452 1.567077 0.000000 2.465844 2.386830 2.483488 2.444204 1.564874 2.912476 2.610643 3.311390 0.000000 2.447774 4.607605 4.676243 2.460063 2.901908 1.554352 3.256602 2.575444 2.593054 0.000000 1.255965 3.200603 3.349051 2.896840 2.544460 2.546194 2.999377 3.019573 1.550659 1.529182 0.000000 5.597616 5.964787 5.483272 1.481648 2.497306 2.502379 3.145685 3.134567 3.778591 3.797598 4.366384 0.000000 2.810923 1.393135 1.252234 3.835728 2.590888 4.296650 3.249543 4.312744 1.520349 3.914489 2.535654 5.021438 0.000000 4.220986 1.483890 2.736639 6.139106 4.973440 6.625627 5.634119 6.698407 3.763360 5.956988 4.474432 7.302100 2.435453 0.000000 4.516120 3.824268 3.099332 2.145346 1.102830 3.302313 2.238975 3.396300 2.188882 3.950438 3.498107 2.633296 2.797683 4.957241 0.000000 4.525467 6.287361 5.941559 2.144226 3.302958 1.103353 3.404559 2.244100 3.948990 2.185964 3.494644 2.643414 5.376455 7.676658 4.173007 0.000000 3.444556 4.229164 2.468474 3.355339 2.220695 3.245297 1.101193 2.244726 2.693911 3.625981 2.974290 4.211020 2.853504 5.061587 2.809917 4.245421 0.000000 4.896231 5.346687 3.690634 2.983937 2.206114 3.224765 1.104038 2.217247 3.504605 4.261137 4.085507 3.181952 3.988248 6.285892 2.418221 3.984605 1.773967 0.000000 4.930397 6.553012 5.323062 2.972979 3.216062 2.214637 2.219524 1.104285 4.302803 3.485151 4.106458 3.156527 5.293250 7.700167 3.955491 2.441659 2.989632 2.362426 0.000000 3.497175 5.718676 4.600132 3.361944 3.257165 2.227053 2.232752 1.104069 3.705378 2.657360 3.013162 4.206289 4.539675 6.780027 4.245434 2.817346 2.422549 2.970015 1.779508 0.000000 3.060756 2.426965 3.291921 2.578241 2.161740 3.315986 3.526475 4.096062 1.106853 2.903256 2.141835 3.832206 2.144667 3.901803 2.514176 4.195884 3.762516 4.328361 5.023262 4.579270 0.000000 2.573545 5.328544 5.297160 3.442361 3.840299 2.217755 3.846532 2.875280 3.506876 1.103939 2.150955 4.669836 4.650914 6.571611 4.926809 2.565911 4.071185 4.848897 3.696213 2.552712 3.913546 0.000000 3.034583 4.802078 5.319776 2.694159 3.420555 2.173058 4.127480 3.522401 2.980542 1.107659 2.151080 3.947232 4.369512 6.217775 4.333665 2.483142 4.576848 5.075550 4.328879 3.726960 2.866331 1.794235 0.000000 5.998337 6.503879 5.621248 2.195041 2.821695 2.828412 2.916928 2.902488 4.300851 4.304262 4.840455 1.115659 5.396679 7.750362 2.928382 2.948673 4.007924 2.632147 2.600381 3.995229 4.588682 5.038489 4.677273 0.000000 6.118306 5.897627 5.542782 2.117677 2.770593 3.441725 3.693977 4.044190 3.987637 4.556036 4.888428 1.104198 5.070587 7.180016 2.466930 3.683939 4.682407 3.606537 4.125871 5.119019 3.865022 5.526694 4.593198 1.796288 0.000000 6.125094 6.744751 6.458732 2.117263 3.437416 2.775010 4.052709 3.680273 4.533045 4.019649 4.891068 1.104261 5.895154 8.142999 3.677088 2.473859 5.121005 4.151905 3.581495 4.675753 4.450906 4.796882 3.969112 1.796853 1.783727 0.000000 4.783317 2.058888 3.800299 6.780559 5.752755 7.298753 6.561038 7.542214 4.442346 6.503700 5.075121 7.959299 3.312805 1.098695 5.726776 8.302619 6.056782 7.250022 8.567601 7.626937 4.345947 7.116371 6.604777 8.513106 7.786913 8.728059 0.000000 5.008173 2.134154 2.690894 6.369937 5.090552 7.008232 5.711996 6.960460 4.148364 6.558516 5.109789 7.375616 2.728875 1.103007 4.857557 8.076401 5.147045 6.188039 7.882693 7.141226 4.326628 7.244885 6.869567 7.743623 7.139536 8.295998 1.817999 0.000000 3.979354 2.127674 2.753344 6.512261 5.305754 6.776307 5.693602 6.680553 4.088296 6.028383 4.500902 7.744210 2.725570 1.102550 5.444212 7.842655 4.952644 6.389116 7.697210 6.590358 4.446828 6.481082 6.421379 8.101135 7.753537 8.590900 1.816126 1.799837 0.000000 C10H15NO3 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 0 182.11189999999993 AuxInfo=1/0/N:12,14,8,7,10,6,5,11,9,13,4,1,3,2/CRV:8.3,10.3,12.1,13.1/rA:29O1OO1NCCCCCCC3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s2s3s9;s2;s5;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2720508 0.4795711 0.4324009 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= 6555 NPrTT= 33235 LenC2= 6182 LenP2D= 21212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.37D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.321190551507 -669.405458264447 -0.084267712940 -669.475405588662 -0.069947324215 -668.999553236756 0.475852351906 -669.582618022924 -0.583064786168 -669.615126604769 -0.032508581845 -669.618172190874 -0.003045586105 -669.618269038928 -0.000096848054 -669.618277885803 -0.000008846876 -669.618280188433 -0.000002302630 -669.618404630301 -0.000124441867 -669.618404949203 -0.000000318902 -669.618404910454 0.000000038749 -669.618404966091 -0.000000055637 -669.618404973660 -0.000000007569 -669.618404973949 -0.000000000289 -669.618404973977 -0.000000000028 -669.618404974000 -0.000000000023 -669.618404974014 -0.000000000014 -669.618404974 19 6.664412410490e+02 -3.493974481436e+03 1.192965099270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 1.40D+02 4.88D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 5.80D+01 2.19D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 1.25D-01 3.93D-02. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 5.66D-05 8.46D-04. 53 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 5.05D-09 6.07D-06. 3 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 4.57D-13 5.76D-08. 1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 2.20D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.192 2.769 108.376 0.973 -0.338 100.455 207.626 11.851 185.237 7.588 -3.032 191.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.600S Thu Feb 8 11:22:45 2018 -18.80672 -18.76326 -18.76084 -13.99852 -10.02904 -9.99921 -9.94716 -9.94185 -9.93955 -9.92697 -9.92012 -9.90885 -9.89850 -9.89331 -1.00812 -0.95997 -0.92994 -0.86650 -0.73579 -0.71425 -0.68757 -0.65963 -0.61808 -0.60497 -0.53906 -0.52830 -0.51124 -0.47374 -0.45222 -0.44281 -0.43018 -0.42605 -0.41464 -0.40475 -0.39274 -0.38878 -0.36968 -0.36872 -0.36724 -0.36208 -0.35598 -0.34295 -0.32508 -0.31331 -0.30349 -0.30122 -0.29937 -0.29778 -0.28174 -0.25619 -0.22748 -0.20510 -0.17928 -0.07179 -0.04871 0.04544 0.06858 0.08753 0.08831 0.09221 0.10082 0.10679 0.11503 0.11920 0.12488 0.13054 0.14223 0.14972 0.15269 0.15898 0.17019 0.17211 0.17485 0.17765 0.18536 0.19374 0.19834 0.21186 0.22707 0.23113 0.23804 0.24922 0.25579 0.26367 0.26693 0.27622 0.28493 0.28865 0.29741 0.30338 0.32105 0.33264 0.33373 0.34521 0.35869 0.37618 0.38350 0.38656 0.40308 0.41784 0.42535 0.42605 0.43954 0.45633 0.46372 0.47471 0.49058 0.50055 0.52031 0.52541 0.53105 0.56719 0.57944 0.60449 0.62655 0.68578 0.69367 0.71671 0.72063 0.73891 0.78286 0.79789 0.82907 0.84271 0.85452 0.86815 0.87916 0.90089 0.92657 0.94218 0.96686 0.98787 1.01071 1.01788 1.03663 1.05191 1.06255 1.08665 1.09081 1.09806 1.10232 1.12234 1.15406 1.17394 1.18283 1.20247 1.23835 1.27400 1.29967 1.36851 1.44778 1.50811 1.54173 1.65628 1.68001 1.75484 22.37796 22.48822 22.50917 22.54705 22.57918 22.59292 22.61516 22.66555 22.67917 22.68782 31.54233 41.50715 41.52954 41.55819 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 O O O N 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 -0.179035 -0.258355 -0.231183 -0.067796 -0.210938 -0.139525 -0.485333 -0.473357 -0.258195 -0.529505 0.145081 -0.649378 0.214729 -0.503837 0.251820 0.242974 0.272285 0.233205 0.235658 0.226023 0.291225 0.239908 0.245713 0.202269 0.232686 0.231096 0.233639 0.238621 0.249507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.179035 -0.258355 -0.231183 -0.067796 0.040882 0.103449 0.020157 -0.011676 0.033030 -0.043884 0.145081 0.016672 0.214729 0.217930 0.00000 -9.12321652e-01 -6.50042553e-01 -5.77206090e-01 1.41191948e+02 2.76904474e+00 1.08375698e+02 9.72638597e-01 -3.37982638e-01 1.00454894e+02 -13.2042 -0.0009 -0.0006 -0.0004 7.1270 21.9770 28.7044 64.7887 84.6676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5855 64.2568 84.6605 93.7666 103.1261 135.1782 170.4909 210.3688 218.9883 250.4044 254.2954 306.4297 336.4840 356.7439 376.1312 477.5068 488.7287 518.1074 621.9903 641.1841 699.5381 718.6808 731.5499 793.4730 795.4599 821.8212 839.9524 856.6782 909.6433 944.6471 964.5124 966.5365 991.0275 1018.7059 1049.9794 1072.9773 1096.7670 1111.2254 1112.9282 1118.5003 1126.5063 1150.1843 1153.9230 1168.4496 1193.3882 1212.0296 1226.6996 1232.6530 1256.6660 1279.7851 1282.8172 1294.3268 1311.6278 1327.7873 1344.1458 1420.9031 1427.8144 1430.8447 1452.5302 1462.7098 1465.8083 1469.5760 1486.1909 1490.9459 1623.6160 1644.8342 2897.2489 2995.5583 3006.0104 3010.3944 3018.3433 3026.4486 3030.1283 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