Gaussian 09 GINC-KIMIK2122 CBGUSER 000154502 EM64L-G09RevD.01 1-Sep-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 194.08129999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16547.inp" -scrdir="/scratch/" chk=000154502.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 000154502 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 14 9 23 10 24 11 25 12 26 14 27 7 13 8 10 11 15 12 16 13 17 14 18 19 20 21 22 1.4272 0.9726 1.4272 0.9725 1.4327 0.972 1.4332 0.9725 1.4256 0.9725 1.2421 1.4686 1.1407 1.5381 1.5436 1.0963 1.5421 1.0957 1.5288 1.0966 1.528 1.096 1.0968 1.0964 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 10 11 12 14 7 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 6 6 6 11 11 19 5 5 5 12 12 21 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 24 25 26 27 13 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 107.595 107.5984 107.6484 107.4711 107.4059 115.6292 108.8508 109.6464 107.3155 113.7234 109.6434 107.4662 108.8312 109.6502 107.467 113.622 109.5087 107.5823 107.9513 107.2258 107.6694 114.035 110.5901 109.1223 108.1652 106.9864 108.3689 114.1897 109.3286 109.6248 108.8281 108.7099 110.3148 110.3908 110.009 108.5752 109.7101 108.63 108.8751 111.5694 111.0748 106.8866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 6 6 7 7 8 8 20 20 -1 -2 180.528 estimate D2E/DX2|estimate D2E/DX2 180.2915 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 18 18 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 11 15 9 12 16 9 13 17 10 14 18 12 21 22 11 19 20 2 12 16 2 12 16 2 12 16 3 13 17 3 13 17 3 13 17 4 14 18 4 14 18 4 14 18 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 64.2374 -60.7424 -177.1736 -64.1234 60.7186 177.3736 75.6091 -161.1136 -43.8093 -176.3269 60.227 -57.9025 59.1821 -178.618 -62.5638 178.5969 -61.1291 57.8184 -179.3685 58.156 -62.1573 -56.8141 -179.2895 60.3971 63.515 -58.9605 -179.2738 62.8112 -56.2227 -179.6377 -59.3043 -178.3383 58.2468 179.1473 60.1134 -63.3016 -62.7494 56.2272 179.4394 59.273 178.2496 -58.5382 -179.3318 -60.3551 62.857 59.7533 -59.4765 -179.2805 179.1981 59.9683 -59.8357 -56.5955 -175.8252 64.3708 177.8428 57.4112 -61.7376 58.201 -62.2306 178.6206 -64.8506 174.7177 55.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5468 LenP2D= 18362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.93D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00163 0.00256 0.00386 0.00400 0.00444 0.00590 0.00777 0.01031 0.01409 0.01932 0.04132 0.04252 0.04480 0.04581 0.04880 0.05018 0.05166 0.05297 0.05537 0.05699 0.05923 0.06016 0.06102 0.07295 0.07341 0.07643 0.07862 0.11033 0.11615 0.11965 0.13057 0.13958 0.14793 0.16037 0.16193 0.16420 0.16536 0.17027 0.17618 0.17792 0.18923 0.19864 0.20176 0.20752 0.21489 0.22469 0.23321 0.26300 0.28790 0.29669 0.30906 0.32265 0.33414 0.34072 0.34125 0.34169 0.34203 0.34227 0.34405 0.34679 0.34885 0.37347 0.38404 0.39802 0.41035 0.41997 0.42641 0.52022 0.52542 0.52883 0.53010 0.53386 0.90462 1.25456 RFO step: Lambda=-2.10812082D-07. 1 2 3 0.00143936 0.00000312 0.00000000 0.00000256 0.00000003 0.00000003 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 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 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 2.77857 1.88895 2.77788 1.88413 2.78963 1.87690 2.80716 1.86696 2.77412 1.87334 2.38870 2.84607 2.24421 2.93288 2.91626 2.08926 2.90909 2.08621 2.90578 2.09001 2.91550 2.09790 2.09367 2.09282 2.08217 2.10453 1.82750 1.84410 1.87886 1.92782 1.90599 2.08391 1.93312 1.90516 1.85220 1.93491 1.90214 1.93476 1.91963 1.91715 1.85792 1.94138 1.91268 1.91324 1.82920 1.91298 1.92337 1.95312 1.91338 1.92945 1.81598 1.92726 1.92470 1.96513 1.89587 1.93160 1.84223 1.92078 1.94086 1.92176 1.92761 1.90988 1.94167 1.83641 1.93767 1.92307 1.92077 1.90234 3.27989 3.22925 1.48997 -0.64518 -2.73118 -1.49075 0.65163 2.72170 -2.90740 -0.80862 1.31855 -3.12790 1.04256 -1.09769 1.06892 -3.13201 -1.07654 2.98205 -1.22801 0.89128 3.12145 0.99341 -1.12497 -1.04404 3.11111 0.99272 1.09006 -1.03798 3.12682 0.78073 -1.29113 2.84476 -1.35334 2.85798 0.71069 2.81486 0.74300 -1.40429 -0.78565 1.30154 -2.83594 1.34383 -2.85216 -0.70645 -2.82130 -0.73410 1.41160 0.87732 -1.19516 2.97680 2.89883 0.82635 -1.28488 -1.24620 2.96450 0.85328 -3.06640 1.18700 -0.91127 1.19538 -0.83440 -2.93267 -0.93019 -2.95997 1.22494 -0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00023 0.00011 -0.00009 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00039 0.00008 -0.00015 -0.00008 0.00028 -0.00004 -0.00006 0.00001 -0.00009 -0.00005 0.00022 0.00025 -0.00005 0.00020 -0.00007 -0.00003 0.00009 -0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00007 0.00001 -0.00009 0.00003 -0.00074 -0.00006 0.00005 -0.00031 -0.00010 0.00011 0.00032 0.00003 0.00013 0.00006 -0.00003 -0.00018 -0.00001 -0.00018 0.00010 -0.00011 0.00028 0.00000 -0.00011 0.00011 -0.00004 0.00002 -0.00002 -0.00014 0.00007 -0.00006 0.00017 0.00001 0.00011 -0.00027 0.00003 -0.00001 0.00005 0.00002 -0.00008 0.00005 -0.00004 -0.00018 0.00012 -0.00202 -0.00189 -0.00211 -0.00064 -0.00057 -0.00047 -0.00136 -0.00108 -0.00121 -0.00168 -0.00170 -0.00177 0.00204 0.00197 0.00196 0.00313 0.00332 0.00349 0.00059 0.00042 0.00057 0.00054 0.00037 0.00052 0.00095 0.00078 0.00093 0.00025 0.00008 0.00002 0.00036 0.00020 0.00013 0.00008 -0.00009 -0.00015 0.00004 0.00006 0.00003 0.00016 0.00017 0.00014 -0.00010 -0.00008 -0.00011 0.00081 0.00057 0.00064 0.00082 0.00059 0.00065 0.00095 0.00072 0.00078 -0.00013 -0.00013 -0.00006 -0.00023 -0.00024 -0.00017 -0.00008 -0.00009 -0.00002 -0.00017 -0.00006 -0.00005 0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00008 -0.00002 0.00014 0.00018 -0.00005 -0.00004 -0.00009 -0.00001 0.00000 0.00000 -0.00013 0.00000 0.00005 -0.00005 -0.00004 0.00000 0.00002 0.00003 -0.00022 -0.00015 0.00001 0.00006 0.00010 -0.00012 0.00004 -0.00010 -0.00002 -0.00002 0.00014 -0.00004 0.00002 -0.00011 0.00005 0.00004 -0.00003 0.00003 -0.00002 0.00006 0.00000 -0.00007 -0.00008 0.00012 0.00003 0.00009 -0.00009 -0.00010 0.00009 -0.00002 -0.00003 -0.00005 -0.00018 0.00009 0.00010 0.00006 -0.00001 0.00005 0.00000 0.00006 -0.00006 -0.00004 -0.00002 0.00001 0.00028 0.00035 0.00046 0.00045 0.00044 0.00044 0.00069 0.00061 0.00080 -0.00378 -0.00372 -0.00371 0.00107 0.00117 0.00116 -0.00057 -0.00051 -0.00059 0.00079 0.00089 0.00085 0.00067 0.00077 0.00073 0.00070 0.00080 0.00076 0.00028 0.00027 0.00023 0.00031 0.00030 0.00026 0.00018 0.00016 0.00012 -0.00096 -0.00088 -0.00091 -0.00098 -0.00091 -0.00093 -0.00097 -0.00090 -0.00093 0.00026 0.00029 0.00009 0.00022 0.00026 0.00005 0.00015 0.00018 -0.00002 0.00017 0.00008 0.00012 0.00014 0.00005 0.00009 0.00012 0.00002 0.00006 0.00021 0.00001 -0.00020 -0.00005 0.00030 -0.00009 -0.00005 0.00002 -0.00017 -0.00007 0.00036 0.00043 -0.00010 0.00016 -0.00016 -0.00005 0.00008 -0.00004 -0.00015 -0.00002 0.00006 -0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00020 -0.00007 0.00003 -0.00003 0.00013 -0.00085 -0.00002 -0.00006 -0.00033 -0.00012 0.00025 0.00027 0.00006 0.00002 0.00010 0.00001 -0.00021 0.00002 -0.00020 0.00016 -0.00012 0.00021 -0.00008 0.00001 0.00014 0.00006 -0.00007 -0.00013 -0.00005 0.00005 -0.00008 0.00012 -0.00017 0.00020 -0.00017 0.00010 -0.00003 0.00010 0.00003 -0.00002 0.00000 -0.00008 -0.00021 0.00013 -0.00175 -0.00155 -0.00165 -0.00019 -0.00013 -0.00003 -0.00068 -0.00046 -0.00042 -0.00546 -0.00542 -0.00548 0.00312 0.00314 0.00312 0.00255 0.00281 0.00290 0.00138 0.00131 0.00142 0.00122 0.00114 0.00125 0.00165 0.00157 0.00168 0.00053 0.00035 0.00025 0.00067 0.00049 0.00039 0.00025 0.00007 -0.00003 -0.00092 -0.00083 -0.00089 -0.00083 -0.00073 -0.00079 -0.00107 -0.00098 -0.00104 0.00107 0.00087 0.00072 0.00104 0.00084 0.00070 0.00110 0.00090 0.00075 0.00005 -0.00005 0.00006 -0.00009 -0.00019 -0.00008 0.00003 -0.00007 0.00004 2.77878 1.88896 2.77768 1.88408 2.78992 1.87681 2.80712 1.86698 2.77395 1.87327 2.38906 2.84649 2.24411 2.93304 2.91610 2.08921 2.90917 2.08617 2.90563 2.08999 2.91556 2.09786 2.09361 2.09285 2.08220 2.10454 1.82730 1.84403 1.87889 1.92779 1.90613 2.08305 1.93310 1.90511 1.85187 1.93479 1.90239 1.93503 1.91969 1.91718 1.85802 1.94138 1.91246 1.91326 1.82901 1.91314 1.92326 1.95333 1.91330 1.92947 1.81612 1.92732 1.92463 1.96501 1.89582 1.93165 1.84215 1.92089 1.94069 1.92196 1.92744 1.90998 1.94165 1.83652 1.93770 1.92306 1.92077 1.90226 3.27969 3.22938 1.48822 -0.64672 -2.73283 -1.49094 0.65150 2.72168 -2.90807 -0.80908 1.31813 -3.13336 1.03714 -1.10317 1.07204 -3.12887 -1.07341 2.98460 -1.22520 0.89418 3.12284 0.99472 -1.12355 -1.04282 3.11225 0.99398 1.09171 -1.03641 3.12851 0.78126 -1.29078 2.84501 -1.35267 2.85847 0.71108 2.81512 0.74307 -1.40432 -0.78657 1.30072 -2.83682 1.34300 -2.85289 -0.70725 -2.82237 -0.73508 1.41057 0.87838 -1.19430 2.97752 2.89987 0.82719 -1.28418 -1.24510 2.96540 0.85403 -3.06636 1.18695 -0.91121 1.19529 -0.83459 -2.93275 -0.93016 -2.96004 1.22498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000028 0.006911 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.069825e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 14 9 23 10 24 11 25 12 26 14 27 7 13 8 10 11 15 12 16 13 17 14 18 19 20 21 22 1.4704 0.9996 1.47 0.997 1.4762 0.9932 1.4855 0.988 1.468 0.9913 1.264 1.5061 1.1876 1.552 1.5432 1.1056 1.5394 1.104 1.5377 1.106 1.5428 1.1102 1.1079 1.1075 1.1018 1.1137 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 12 14 7 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 6 6 6 11 11 19 5 5 5 12 12 21 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 24 25 26 27 13 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 104.7079 105.6593 107.6506 110.4562 109.2054 119.3991 110.7595 109.1579 106.1234 110.8622 108.9847 110.8535 109.9869 109.8448 106.451 111.2326 109.5882 109.6204 104.8057 109.6055 110.2012 111.9058 109.6285 110.5496 104.0481 110.424 110.2772 112.5939 108.6255 110.6726 105.552 110.0523 111.2029 110.1085 110.444 109.4282 111.2497 105.2187 111.0206 110.1841 110.052 108.996 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 6 7 8 20 -1 187.9239 -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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 18 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 11 15 9 12 16 9 13 17 10 14 18 12 21 22 11 19 20 2 12 16 2 12 16 2 12 16 3 13 17 3 13 17 3 13 17 4 14 18 4 14 18 4 14 18 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 85.3688 -36.966 -156.4849 -85.4136 37.3355 155.9422 -166.5815 -46.3304 75.5472 -179.2156 59.7345 -62.893 61.2446 -179.4508 -61.681 170.8587 -70.3595 51.0665 178.846 56.9182 -64.4562 -59.8189 178.2533 56.8789 62.456 -59.4718 179.1537 44.7324 -73.9766 162.9928 -77.5407 163.7503 40.7197 161.2798 42.5708 -80.4598 -45.0145 74.573 -162.4871 76.9958 -163.4167 -40.4768 -161.6486 -42.0611 80.8788 50.2666 -68.4778 170.5578 166.0906 47.3462 -73.6181 -71.4021 169.8535 48.8892 -175.6919 68.0103 -52.212 68.4903 -47.8075 -168.0297 -53.2962 -169.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653544 0.000000 2.840194 3.437049 0.000000 3.458401 2.842496 5.154696 0.000000 4.664449 3.439321 5.198811 3.639917 0.000000 4.283825 5.196365 2.789099 6.647275 7.748222 0.000000 5.126745 6.369566 3.946947 7.608218 8.914263 1.242108 0.000000 6.029906 7.468914 5.046503 8.560524 10.004226 2.382764 1.140686 0.000000 1.427186 2.412383 2.408078 2.943876 4.396186 3.842273 4.860112 5.876167 0.000000 2.412706 1.427150 2.943136 2.410410 2.960349 5.017344 6.150021 7.225556 1.538101 0.000000 2.429207 2.931775 1.432746 4.365156 5.383261 2.437856 3.582487 4.680441 1.543629 2.580500 0.000000 2.942157 2.427961 4.371289 1.433169 2.415881 6.374850 7.432811 8.453517 2.577727 1.542100 3.962127 0.000000 2.944738 4.363839 2.384820 5.351213 6.783140 1.468568 2.297292 3.300276 2.577293 3.952196 1.528816 5.154957 0.000000 4.370931 2.946025 5.359958 2.380834 1.425587 7.594755 8.721137 9.784245 3.950830 2.577598 5.157707 1.528023 6.492239 0.000000 2.042107 2.692740 3.340325 2.609839 4.977004 4.131832 5.019150 5.952850 1.096332 2.168278 2.144906 2.816269 2.795511 4.234363 0.000000 2.679889 2.043541 2.619448 3.342422 2.615178 5.142119 6.310712 7.407596 2.166090 1.095707 2.828015 2.144638 4.242112 2.799935 3.070824 0.000000 3.379877 2.610478 2.051569 4.537235 5.586465 2.645517 3.815801 4.922892 2.185360 2.829819 1.096561 4.267197 2.153620 5.293200 2.506547 3.175502 0.000000 2.602643 3.367961 4.531719 2.060384 2.709060 6.565779 7.551120 8.520974 2.809002 2.167513 4.253474 1.095999 5.276222 2.158935 3.145867 2.484750 4.796458 0.000000 2.635805 4.967729 2.637055 5.597859 6.912837 2.095979 2.601644 3.422029 2.836146 4.258166 2.169982 5.305219 1.096832 6.699742 3.168793 4.433635 3.067388 5.197155 0.000000 3.299799 4.561784 3.342778 5.203155 7.200535 2.115822 2.603849 3.414259 2.829076 4.268000 2.164800 5.305563 1.096372 6.697782 2.602598 4.794999 2.516611 5.484120 1.780788 0.000000 4.999556 2.678168 5.638606 2.632727 2.056398 7.740026 8.893372 9.974679 4.287980 2.871805 5.340749 2.182705 6.730792 1.095031 4.455796 3.212667 5.248939 3.079017 7.102228 6.871789 0.000000 4.989645 3.955836 6.331080 2.659905 2.059748 8.510082 9.594956 10.626343 4.750576 3.524238 6.077597 2.176808 7.326387 1.095398 4.911928 3.788991 6.267866 2.482216 7.458988 7.459281 1.759501 0.000000 0.972609 3.881666 2.460513 4.085595 4.488321 4.338301 5.225037 6.153701 1.955002 2.593346 2.583400 3.256078 3.201108 4.500926 2.843517 2.440796 3.582638 2.841113 2.788911 3.819788 5.188652 5.176941 0.000000 3.887292 0.972494 4.059628 2.463035 4.020479 5.399405 6.493682 7.542133 2.592029 1.954928 3.236802 2.582252 4.485217 3.201477 2.453459 2.844317 2.835194 3.575275 5.149313 4.444932 2.819996 4.060744 4.326843 0.000000 3.324301 2.962486 0.971986 5.056419 4.624745 3.538352 4.744680 5.865646 2.681847 2.686854 1.960083 4.155679 3.209796 4.905986 3.637234 2.180213 2.190318 4.462247 3.575487 4.066454 5.088748 5.938130 2.915669 3.738599 0.000000 4.091541 3.734111 6.022402 0.972523 3.846521 7.546870 8.472887 9.394155 3.809374 3.253679 5.281769 1.958743 6.209098 2.522978 3.466507 4.070473 5.502643 2.281258 6.367163 6.030289 2.875778 2.375269 4.701763 3.363813 5.925853 0.000000 4.415158 4.015674 5.236777 3.864628 0.972505 7.824622 8.942310 9.998168 4.453539 3.207992 5.507593 2.558082 6.804011 1.951285 5.098305 2.762167 5.889790 2.432819 6.777736 7.265880 2.851804 2.310325 4.151520 4.596003 4.783414 3.982225 0.000000 1.8002718 0.2545588 0.2470150 -14.15577 -14.06739 -14.04493 -9.96888 -9.96786 -9.96334 -9.96234 -9.95482 -9.95097 -1.06966 -0.98531 -0.97299 -0.96028 -0.95577 -0.94898 -0.92193 -0.73229 -0.71553 -0.67409 -0.62628 -0.57542 -0.56494 -0.50656 -0.50252 -0.49707 -0.47926 -0.47691 -0.46252 -0.45868 -0.44160 -0.43415 -0.42823 -0.39285 -0.38346 -0.38016 -0.37770 -0.36602 -0.36203 -0.32854 -0.31270 -0.29463 -0.29203 -0.28397 -0.26356 -0.25623 -0.25213 -0.23980 -0.22815 -0.22301 -0.21135 -0.06208 -0.02105 0.00590 0.01975 0.02974 0.04305 0.07104 0.08567 0.10058 0.10413 0.11457 0.12647 0.12873 0.13556 0.14416 0.15065 0.15731 0.16831 0.17292 0.18331 0.18881 0.19778 0.20992 0.22534 0.22740 0.25299 0.25926 0.28129 0.29798 0.30994 0.32909 0.33089 0.34614 0.35472 0.36845 0.37323 0.38207 0.39665 0.40425 0.41061 0.42018 0.44408 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78453 -18.77482 -18.77441 -18.77165 -18.77149 -14.15577 -14.06739 -14.04493 -9.96888 -9.96786 -9.96334 -9.96234 -9.95482 -9.95097 -1.06966 -0.98531 -0.97299 -0.96028 -0.95577 -0.94898 -0.92193 -0.73229 -0.71553 -0.67409 -0.62628 -0.57542 -0.56494 -0.50656 -0.50252 -0.49707 -0.47926 -0.47691 -0.46252 -0.45868 -0.44160 -0.43415 -0.42823 -0.39285 -0.38346 -0.38016 -0.37770 -0.36602 -0.36203 -0.32854 -0.31270 -0.29463 -0.29203 -0.28397 -0.26356 -0.25623 -0.25213 -0.23980 -0.22815 -0.22301 -0.21135 -0.06208 -0.02105 0.00590 0.01975 0.02974 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13227 0.85953 0.94061 0.90886 1.35142 1.13732 0.98171 0.53713 0.35136 0.22761 1.13226 0.85953 0.94100 0.90619 1.35198 1.13889 0.98031 0.53393 0.35768 0.22357 1.13229 0.85951 0.94210 0.90912 1.22077 1.03763 1.20649 0.43477 0.26183 0.43842 1.13226 0.85956 0.93815 0.90796 1.17892 1.06077 1.23013 0.40077 0.29203 0.45556 1.13230 0.85953 0.94640 0.89541 1.35613 1.10185 1.00307 0.54198 0.37207 0.20246 1.15968 0.83041 0.87796 0.76106 0.79684 1.03769 1.08593 -0.09737 0.25602 0.30039 1.15942 0.83070 0.89591 0.44553 1.04024 0.99657 1.02094 0.06057 0.28912 0.30209 1.16037 0.82965 0.94917 0.77246 0.93429 0.83057 0.94754 0.18314 0.19222 0.24218 1.17438 0.81397 0.73996 0.56428 0.89148 0.93621 0.74738 0.02803 0.19355 0.08676 1.17438 0.81396 0.74110 0.55411 0.89312 0.93257 0.74913 0.03864 0.19498 0.06750 1.17438 0.81404 0.74305 0.54875 0.89597 0.77459 0.90281 0.05228 0.04150 0.14292 1.17440 0.81399 0.74498 0.56406 0.90471 0.77656 0.89007 0.05343 0.06314 0.18891 1.17428 0.81414 0.74083 0.63802 0.81626 0.87510 0.96715 0.03416 0.13082 0.25162 1.17435 0.81414 0.74459 0.60933 0.91105 0.77624 0.92930 0.11883 0.09154 0.19732 0.51887 0.21673 0.51969 0.23277 0.51797 0.23686 0.52080 0.25539 0.51246 0.22655 0.51647 0.25436 0.51408 0.23369 0.52289 0.28826 0.49166 0.16643 0.49069 0.15723 0.49515 0.13706 0.49499 0.14828 0.50041 0.16643 -5.0276 2.6545 0.8868 5.7541 -96.1417 -87.3081 -78.4277 -9.1348 -7.7612 -4.6061 -8.8492 -0.0156 8.8648 -9.1348 -7.7612 -4.6061 -148.6964 3.3001 4.2549 8.9064 55.9157 19.7322 -5.1684 -4.2347 -2.6997 5.1388 -5413.3644 -431.9497 -281.0140 -374.8094 -76.5753 -55.6939 -2.1025 -16.5808 -20.4034 -870.6183 -752.7404 -146.4811 -5.9822 -12.2992 18.0681 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 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772337 0.000000 2.631331 3.763720 0.000000 3.724984 2.631854 5.258941 0.000000 4.366342 3.930408 5.155617 3.785950 0.000000 4.269245 5.188813 2.719841 6.675115 7.660826 0.000000 5.294061 6.306670 3.953428 7.684388 8.895153 1.264048 0.000000 6.393355 7.430820 5.112347 8.768900 10.080290 2.444463 1.187584 0.000000 1.470356 2.475727 2.392699 3.048452 4.345713 3.811123 4.908564 6.053800 0.000000 2.487648 1.469988 3.059990 2.384674 3.094381 4.971950 6.151723 7.321759 1.552012 0.000000 2.456169 2.960724 1.476206 4.401359 5.344152 2.423739 3.615848 4.795424 1.543217 2.548755 0.000000 2.952308 2.463148 4.387021 1.485487 2.485364 6.312636 7.442244 8.591624 2.551291 1.539422 3.917371 0.000000 3.102827 4.240129 2.463114 5.326449 6.744513 1.506073 2.394815 3.510432 2.552757 3.903597 1.537672 5.090782 0.000000 4.250148 3.133068 5.318109 2.487266 1.468001 7.510829 8.700265 9.872468 3.915420 2.564191 5.092505 1.542817 6.422499 0.000000 2.070545 2.737457 3.354403 2.715647 4.988694 4.135993 5.062063 6.127027 1.105587 2.178870 2.195122 2.779357 2.689646 4.276270 0.000000 2.776427 2.073351 2.726204 3.340468 2.674686 5.071742 6.316953 7.504077 2.185487 1.103976 2.762519 2.174836 4.255896 2.678664 3.091245 0.000000 3.395345 2.480355 2.128370 4.471225 5.500021 2.765270 3.904263 5.039948 2.179771 2.643232 1.105984 4.125900 2.186675 5.140248 2.669105 2.853701 0.000000 2.444453 3.394035 4.414841 2.140604 2.708710 6.373992 7.465586 8.595610 2.629912 2.166548 4.099094 1.110162 5.114475 2.195919 2.873868 2.640087 4.575370 0.000000 2.727049 4.852661 2.789558 5.473589 6.845586 2.154068 2.794252 3.782957 2.708402 4.222385 2.182506 5.186358 1.107922 6.587833 2.789574 4.584345 3.097961 4.972863 0.000000 3.718530 4.257435 3.422477 5.217113 7.212278 2.168237 2.690003 3.632023 2.922335 4.197181 2.186454 5.291628 1.107475 6.674158 2.655842 4.761637 2.466741 5.423225 1.808383 0.000000 4.871921 2.772600 5.495397 2.808848 2.053844 7.595851 8.791953 9.959159 4.240554 2.727186 5.204891 2.183440 6.601659 1.101838 4.598922 2.790000 5.016452 3.101645 6.940703 6.783247 0.000000 4.956019 4.017006 6.330735 2.686286 2.137325 8.449497 9.605843 10.763709 4.733216 3.514878 6.032654 2.190614 7.272703 1.113671 4.918518 3.758843 6.115256 2.608281 7.360491 7.450387 1.803648 0.000000 0.999589 4.102595 2.004591 4.504530 4.442107 3.998354 5.075628 6.184964 1.976725 2.826044 2.404810 3.526381 3.137225 4.615437 2.841071 2.733656 3.380354 3.078031 2.804148 3.983191 5.179507 5.429643 0.000000 4.100309 0.997041 4.545067 2.024878 4.281242 5.725343 6.757731 7.840687 2.824200 1.986493 3.551852 2.433738 4.623519 3.184331 2.703849 2.847576 3.139943 3.404455 5.170098 4.439753 2.857077 3.843969 4.626719 0.000000 3.489646 4.506269 0.993212 6.170025 6.074798 2.194144 3.355571 4.455881 3.253493 3.984942 2.013649 5.360353 2.521903 6.272901 4.103307 3.636007 2.478956 5.401187 2.936650 3.522067 6.385356 7.301848 2.822399 5.301826 0.000000 4.367809 3.569312 6.139245 0.987954 4.022912 7.584703 8.568309 9.635803 3.913242 3.272772 5.332067 2.051474 6.197711 2.685348 3.528653 4.139677 5.452424 2.443625 6.247178 6.068913 3.135290 2.460350 5.185683 2.917392 7.071759 0.000000 4.134130 4.532959 5.273170 4.019430 0.991326 7.791479 8.996587 10.167651 4.437999 3.451339 5.537543 2.680808 6.830690 2.023658 5.065543 3.092962 5.876877 2.482648 6.770898 7.355746 2.887494 2.417756 4.215355 4.838673 6.208371 4.150387 0.000000 1.6501010 0.2529173 0.2440969 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5451 LenP2D= 18278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -775.443771568162 -775.537968728599 -0.094197160437 -775.538436853902 -0.000468125303 -774.437837302917 1.100599550985 -775.619903541107 -1.182066238191 -775.728904801346 -0.109001260239 -775.746757975013 -0.017853173667 -775.748594113750 -0.001836138737 -775.748728300998 -0.000134187248 -775.748738819571 -0.000010518573 -775.748800864717 -0.000062045146 -775.748797824665 0.000003040052 -775.748801164983 -0.000003340318 -775.748801188819 -0.000000023836 -775.748801211914 -0.000000023095 -775.748801212581 -0.000000000668 -775.748801212614 -0.000000000032 -775.748801212593 0.000000000020 -775.748801213 18 7.733794752952e+02 -3.734151639251e+03 1.227842215967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97801734e+00 1.04434356e+00 3.48878700e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001359369 0.025513238 0.015464474 0.000777139 -0.025043079 -0.015349027 0.006995395 -0.011864910 0.025373680 0.017480235 0.014322650 -0.019545944 -0.004279542 -0.028477135 -0.002618494 -0.009627855 -0.022966522 -0.013608993 -0.073699591 -0.018383559 -0.006328996 0.099790410 0.031488835 0.011113029 0.006022557 0.006475116 -0.011509555 -0.004436589 0.008672073 0.004081458 0.000624602 0.001924910 -0.010676800 0.000165205 -0.003024472 0.005509607 -0.013189479 0.002450042 0.005993593 0.003584070 0.000747343 -0.004954414 -0.003827271 0.008371396 0.000624904 -0.002269645 -0.006970435 0.001284162 -0.000609008 0.004332902 -0.009987252 0.002689317 -0.002517084 0.012831387 -0.004566198 0.003579280 0.006995886 -0.002326771 0.008097893 -0.003849793 0.004082418 -0.004699674 -0.003230641 -0.006744961 0.013040315 0.001779771 0.005059872 -0.015433918 0.010710780 -0.002822126 0.013612071 -0.011395348 -0.007597391 -0.015013055 -0.005451965 -0.009340716 0.012877990 -0.000762841 -0.000574708 -0.001112211 0.017507331 0.099790410 0.017634724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.784080968053 -775.784137673985 -0.000056705932 -775.784137261257 0.000000412728 -775.784138362157 -0.000001100900 -775.784138338264 0.000000023893 -775.784138665748 -0.000000327484 -775.784138668073 -0.000000002325 -775.784138668319 -0.000000000246 -775.784138668353 -0.000000000034 -775.784138668362 -0.000000000009 -775.784138668 10 7.723528951578e+02 -3.708477927442e+03 1.215938718571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787727 -18.775915 -18.771301 -18.759649 -18.756392 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105.849853 105.851112 105.848510 105.847772 7.723528951578D+02 PT3138S Fri Sep 1 03:37:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N N C C C C C C H H H H H H H H H H H H H -0.427825 -0.425340 -0.442949 -0.456109 -0.411190 -0.008628 -0.041073 -0.041572 -0.176008 -0.159502 -0.090282 -0.174266 -0.442381 -0.366696 0.264397 0.247539 0.245172 0.223809 0.260994 0.229176 0.252225 0.188847 0.341903 0.352077 0.367788 0.356731 0.333161 0.00000 -14.17212 -14.08972 -14.07222 -9.96649 -9.96456 -9.96410 -9.95686 -9.95385 -9.95047 -1.05785 -0.96090 -0.95426 -0.93617 -0.92423 -0.91862 -0.91397 -0.73363 -0.70789 -0.66747 -0.61471 -0.55981 -0.54653 -0.50891 -0.48846 -0.48548 -0.47424 -0.46505 -0.45464 -0.44250 -0.42891 -0.42383 -0.41291 -0.39519 -0.39130 -0.37936 -0.37064 -0.34927 -0.33817 -0.32334 -0.30614 -0.29608 -0.28681 -0.27852 -0.27330 -0.25532 -0.24552 -0.24245 -0.23067 -0.22693 -0.20879 -0.09569 -0.05538 0.00146 0.01993 0.02919 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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 O O O O O N N N C C C C C C H H H H H H H H H H H H H -0.459796 -0.455745 -0.496387 -0.496324 -0.420299 -0.095607 -0.022912 -0.046083 -0.145842 -0.097853 -0.081045 -0.151746 -0.427365 -0.367834 0.237405 0.270897 0.272407 0.246736 0.266918 0.236808 0.247983 0.181697 0.364942 0.363332 0.381736 0.357596 0.336379 0.00000 -7.91976808e-01 1.29985237e+00 3.85463512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0130 3.3039 0.9798 3.9910 -86.3289 -84.0074 -83.3698 -13.0809 -3.5331 -4.7135 -1.7602 0.5613 1.1989 -13.0809 -3.5331 -4.7135 -124.1228 16.4281 6.7595 21.6982 60.6010 21.3048 3.5927 -3.1733 -4.1855 0.7726 -5334.2010 -415.0124 -389.1380 -248.5313 4.1467 -19.4303 33.4968 -25.9738 -0.8008 -813.1130 -766.2902 -145.3628 9.0258 15.2949 33.0427 0 -775.7841387 3.685E-9 5.43E-5 -1.3086704,0.4173299,0.8913405,-9.7253126,-2.6267743,-3.5043439 C01 [X(C6H13N3O5)] -0.7919768 1.2998524 0.3854635 @ 0.000028308 0.000009609 -0.000005110 -0.000006820 -0.000035979 0.000021831 0.000014335 -0.000050187 0.000042602 0.000013084 0.000021945 0.000037422 0.000091629 0.000042318 0.000017230 -0.000138698 -0.000184590 -0.000019888 0.000297357 0.000111961 -0.000002424 -0.000085417 -0.000005965 -0.000004491 0.000001135 -0.000002530 -0.000017154 -0.000010076 -0.000017954 -0.000043452 0.000050055 0.000076313 -0.000033357 0.000000582 0.000003396 -0.000002660 -0.000124492 0.000089542 0.000061488 -0.000036365 -0.000043129 0.000021054 0.000002005 -0.000003253 0.000002098 0.000009333 0.000008127 0.000012335 -0.000014634 -0.000009375 0.000007095 0.000004960 0.000003602 -0.000025163 0.000012157 -0.000000811 -0.000030633 0.000010435 -0.000008113 -0.000026340 -0.000019099 -0.000005558 0.000002221 0.000011648 0.000007149 0.000004461 -0.000000503 0.000012334 0.000000401 0.000001721 -0.000024713 0.000012179 -0.000035224 0.000028504 0.000023597 -0.000015522 -0.000021436 -0.000043275 -0.000061893 -0.000001209 -0.000012068 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000154502 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.08129999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10828.inp" -scrdir="/scratch/" chk=000154502-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 000154502 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000293 0.000069 0.051393 0.010534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.738244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.4021864303 166 388 166 55 55 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 27 27 27 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 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772337 0.000000 2.631331 3.763720 0.000000 3.724984 2.631854 5.258941 0.000000 4.366343 3.930408 5.155617 3.785951 0.000000 4.269244 5.188814 2.719842 6.675115 7.660827 0.000000 5.294060 6.306670 3.953428 7.684387 8.895152 1.264047 0.000000 6.393354 7.430820 5.112347 8.768899 10.080289 2.444462 1.187584 0.000000 1.470356 2.475728 2.392699 3.048452 4.345713 3.811123 4.908563 6.053800 0.000000 2.487648 1.469989 3.059989 2.384673 3.094381 4.971951 6.151723 7.321759 1.552012 0.000000 2.456169 2.960724 1.476207 4.401358 5.344152 2.423739 3.615848 4.795424 1.543217 2.548754 0.000000 2.952309 2.463148 4.387022 1.485486 2.485364 6.312637 7.442244 8.591624 2.551292 1.539422 3.917372 0.000000 3.102827 4.240129 2.463115 5.326449 6.744512 1.506073 2.394814 3.510432 2.552757 3.903597 1.537672 5.090782 0.000000 4.250148 3.133067 5.318109 2.487266 1.468002 7.510829 8.700265 9.872468 3.915420 2.564191 5.092504 1.542816 6.422499 0.000000 2.070545 2.737457 3.354403 2.715647 4.988694 4.135993 5.062063 6.127027 1.105587 2.178870 2.195122 2.779358 2.689645 4.276271 0.000000 2.776427 2.073350 2.726204 3.340467 2.674687 5.071742 6.316953 7.504077 2.185487 1.103975 2.762518 2.174836 4.255896 2.678665 3.091245 0.000000 3.395345 2.480355 2.128370 4.471225 5.500021 2.765270 3.904263 5.039948 2.179771 2.643232 1.105984 4.125900 2.186675 5.140248 2.669105 2.853701 0.000000 2.444454 3.394036 4.414841 2.140604 2.708711 6.373993 7.465586 8.595610 2.629912 2.166549 4.099095 1.110163 5.114475 2.195919 2.873868 2.640088 4.575371 0.000000 2.727049 4.852662 2.789559 5.473589 6.845587 2.154067 2.794251 3.782956 2.708402 4.222386 2.182507 5.186359 1.107922 6.587833 2.789574 4.584345 3.097961 4.972864 0.000000 3.718529 4.257435 3.422477 5.217112 7.212277 2.168238 2.690003 3.632023 2.922335 4.197181 2.186453 5.291628 1.107475 6.674158 2.655841 4.761636 2.466741 5.423224 1.808383 0.000000 4.871921 2.772600 5.495397 2.808848 2.053844 7.595851 8.791952 9.959158 4.240555 2.727186 5.204891 2.183440 6.601659 1.101838 4.598922 2.790000 5.016452 3.101645 6.940704 6.783247 0.000000 4.956020 4.017005 6.330734 2.686286 2.137325 8.449497 9.605842 10.763708 4.733216 3.514878 6.032653 2.190614 7.272703 1.113670 4.918518 3.758843 6.115256 2.608281 7.360492 7.450387 1.803648 0.000000 0.999589 4.102595 2.004591 4.504530 4.442107 3.998354 5.075627 6.184963 1.976724 2.826043 2.404810 3.526381 3.137225 4.615437 2.841071 2.733656 3.380354 3.078032 2.804148 3.983190 5.179507 5.429643 0.000000 4.100309 0.997041 4.545066 2.024877 4.281242 5.725343 6.757730 7.840686 2.824200 1.986493 3.551851 2.433738 4.623519 3.184331 2.703849 2.847576 3.139943 3.404455 5.170098 4.439753 2.857077 3.843969 4.626719 0.000000 3.489645 4.506269 0.993212 6.170024 6.074797 2.194145 3.355571 4.455881 3.253493 3.984942 2.013650 5.360354 2.521903 6.272901 4.103307 3.636007 2.478956 5.401187 2.936650 3.522068 6.385356 7.301847 2.822399 5.301825 0.000000 4.367809 3.569312 6.139245 0.987955 4.022913 7.584703 8.568309 9.635802 3.913242 3.272772 5.332067 2.051474 6.197710 2.685348 3.528653 4.139677 5.452424 2.443624 6.247178 6.068912 3.135290 2.460350 5.185683 2.917392 7.071759 0.000000 4.134131 4.532959 5.273170 4.019430 0.991326 7.791479 8.996587 10.167651 4.437999 3.451338 5.537543 2.680808 6.830690 2.023658 5.065543 3.092963 5.876877 2.482648 6.770898 7.355745 2.887494 2.417755 4.215355 4.838673 6.208370 4.150387 0.000000 C6H13N3O5 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 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,5,3,4,1,2/CRV:7.1,8.2,9.2/rA:27OOOOON2N2N1CCCCCCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s2s9;s3s9;s4s10;s6s11;s5s12;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6501009 0.2529173 0.2440969 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= 6105 NPrTT= 31209 LenC2= 5451 LenP2D= 18278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -775.501147176661 -775.400212443581 0.100934733080 -775.421239967257 -0.021027523676 -774.912678340591 0.508561626666 -775.701081608400 -0.788403267809 -775.557831503342 0.143250105059 -775.744518456280 -0.186686952939 -775.777102900923 -0.032584444642 -775.783652763986 -0.006549863063 -775.784046940048 -0.000394176062 -775.784081383748 -0.000034443700 -775.784086450670 -0.000005066922 -775.784088813733 -0.000002363063 -775.784203476415 -0.000114662683 -775.784203272366 0.000000204049 -775.784203397509 -0.000000125143 -775.784203646415 -0.000000248906 -775.784203666444 -0.000000020029 -775.784203666956 -0.000000000512 -775.784203666983 -0.000000000027 -775.784203666985 -0.000000000002 -775.784203667 21 7.723524933903e+02 -3.708477273292e+03 1.215938389804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407297. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.27D-15 1.19D-09 XBig12= 2.89D+02 9.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 7.43D+02 7.52D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 1.43D+00 1.66D-01. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 1.20D-03 4.40D-03. 57 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 3.08D-07 5.08D-05. 4 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 3.19D-11 6.84D-07. 1 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 4.61D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.728 4.034 89.682 2.132 -0.583 78.896 289.307 29.490 159.407 -8.066 -3.442 136.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.900S Fri Sep 1 03:39:07 2017 -18.78774 -18.77593 -18.77131 -18.75966 -18.75641 -14.17212 -14.08971 -14.07221 -9.96650 -9.96456 -9.96411 -9.95688 -9.95386 -9.95049 -1.05785 -0.96091 -0.95426 -0.93617 -0.92424 -0.91863 -0.91397 -0.73363 -0.70789 -0.66747 -0.61471 -0.55982 -0.54654 -0.50891 -0.48847 -0.48549 -0.47424 -0.46505 -0.45464 -0.44251 -0.42891 -0.42384 -0.41291 -0.39520 -0.39130 -0.37936 -0.37064 -0.34928 -0.33818 -0.32335 -0.30615 -0.29608 -0.28681 -0.27852 -0.27330 -0.25533 -0.24553 -0.24245 -0.23068 -0.22694 -0.20879 -0.09569 -0.05538 0.00145 0.01992 0.02918 0.04965 0.07894 0.09687 0.09888 0.10945 0.11515 0.11929 0.12479 0.13036 0.13272 0.13834 0.14401 0.15261 0.16238 0.17082 0.18573 0.19710 0.20803 0.21099 0.23473 0.24352 0.26240 0.27873 0.28337 0.29829 0.30647 0.32137 0.33070 0.34230 0.36107 0.36821 0.37559 0.39088 0.40869 0.41835 0.42374 0.43608 0.44208 0.44682 0.45567 0.46507 0.48248 0.50350 0.52583 0.54659 0.57085 0.61968 0.62309 0.63128 0.63681 0.65060 0.67097 0.68776 0.71034 0.73254 0.74204 0.75205 0.78410 0.80780 0.82475 0.84363 0.85458 0.86166 0.87659 0.91219 0.92743 0.93050 0.95790 0.98925 0.99189 1.00313 1.02598 1.04860 1.08130 1.08270 1.09471 1.10918 1.12374 1.14067 1.16762 1.19262 1.22807 1.24773 1.27802 1.38061 1.45680 1.50153 1.59147 1.65192 1.65604 1.71804 1.74688 22.41725 22.51898 22.56588 22.58583 22.62206 22.66163 31.11393 31.49218 31.52840 41.45071 41.47549 41.48080 41.51769 41.52930 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 O O O O O N N N C C C C C C H H H H H H H H H H H H H -0.459752 -0.455699 -0.496323 -0.496248 -0.420294 -0.095589 -0.022911 -0.046079 -0.145996 -0.098025 -0.081139 -0.151942 -0.427324 -0.367632 0.237452 0.270949 0.272424 0.246759 0.266925 0.236804 0.247947 0.181655 0.364966 0.363353 0.381740 0.357595 0.336386 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 O O N N N C C C C C C -0.094786 -0.092346 -0.114583 -0.138653 -0.083909 -0.095589 -0.022911 -0.046079 0.091456 0.172924 0.191285 0.094817 0.076405 0.061969 0.00000 8.41075709e-01 -6.97175866e-01 1.12783003e+00 1.55728293e+02 4.03412308e+00 8.96823497e+01 2.13231721e+00 -5.83343578e-01 7.88962782e+01 -0.0007 -0.0007 0.0004 2.7087 6.1745 14.0951 28.9938 40.8171 57.7254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5871 40.7565 57.5412 80.7318 88.5033 109.3132 119.7082 154.5258 183.2973 200.5977 219.1320 239.0475 267.2538 287.4960 297.7613 318.5019 362.9111 423.2125 437.5647 446.2116 482.4127 514.1807 525.3691 537.2966 586.7028 592.1376 638.8932 695.1278 828.6758 833.0223 878.7773 915.5796 948.5809 966.2541 979.0284 1025.6036 1029.1102 1041.1209 1063.1930 1086.2380 1091.9023 1139.0683 1156.4833 1173.8288 1204.9005 1239.1600 1268.3629 1272.4148 1275.1786 1293.7472 1303.6534 1345.6061 1347.1462 1351.4536 1364.4298 1376.1808 1377.6936 1392.5736 1404.2293 1452.1519 1466.9694 2051.9499 2934.5442 2974.3462 2987.8233 3025.5818 3036.6848 3051.6579 3064.4999 3094.0097 3431.3339 3471.3141 3525.5928 3551.6712 3599.9406 8.7008 7.6142 5.4378 6.5299 4.8932 4.6071 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