Gaussian 09 GINC-KIMIK2019 CBGUSER 000206683 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17250.inp" -scrdir="/scratch/" chk=000206683.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 000206683 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 5 6 17 3 9 11 10 13 15 7 8 16 9 10 18 19 20 21 22 23 24 25 12 13 14 26 27 15 28 29 1.4981 1.4076 1.0238 1.36 1.413 1.4282 1.3572 1.353 1.3573 1.5327 1.5347 1.123 1.4018 1.4466 1.0987 1.0951 1.0957 1.0949 1.0955 1.0972 1.0696 1.0762 1.4096 1.4175 1.3934 1.0945 1.0963 1.406 1.089 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 9 2 13 1 1 1 7 7 8 1 1 9 5 5 5 18 18 19 5 5 5 21 21 22 2 2 6 3 3 6 2 2 12 11 11 14 4 4 11 12 12 15 4 4 14 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 17 17 9 11 11 10 15 7 8 16 8 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 6 25 25 12 13 13 14 26 26 11 27 27 15 28 28 14 29 29 117.2513 112.5648 112.9547 111.413 121.6971 126.8898 106.8577 118.5887 107.6398 112.4693 107.2123 111.1635 109.0156 109.2099 126.6607 127.4087 105.6349 111.0877 112.5604 110.8326 107.3473 107.4613 107.313 112.2742 111.1833 111.476 107.1071 107.2508 107.2799 106.032 123.8298 130.1253 110.0601 122.4603 127.4756 120.8594 120.3553 118.7854 118.7132 120.3278 120.9591 122.1398 116.0871 121.7731 119.205 120.3913 120.4037 122.5679 116.0064 121.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 17 17 17 5 5 17 17 9 11 3 3 11 11 3 3 9 9 2 2 15 15 13 13 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 13 13 2 2 12 12 11 11 26 26 12 12 28 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 6 6 6 6 3 3 9 9 9 9 11 11 11 11 10 10 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 8 16 7 8 16 9 10 9 10 10 10 6 24 6 24 12 13 12 13 6 25 11 27 14 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 2 24 3 25 3 25 14 26 14 26 4 27 4 27 15 28 15 28 4 29 4 29 -172.3467 64.8689 -55.1892 54.0949 -68.6895 171.2524 -155.7096 31.4492 -22.3237 164.835 0.2847 -179.7741 -0.4786 -179.2912 179.5839 0.7714 1.054 -178.9236 -179.0144 1.0079 0.0204 179.3399 0.0399 -179.9171 0.0091 179.9894 53.0123 -67.4022 172.4073 176.596 56.1816 -64.0089 -62.9655 176.62 56.4295 61.8397 -178.1833 -58.5266 -58.9414 61.0356 -179.3077 -179.265 -59.288 60.3686 -173.6417 5.0683 0.4584 179.1683 173.7312 -5.5454 -0.3103 -179.5868 -179.9295 0.0971 0.0485 -179.925 179.909 -0.1364 -0.0691 179.8855 -0.0029 -179.9711 179.9704 0.0022 -0.0275 179.9932 179.9407 -0.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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= 7021 NPrTT= 35868 LenC2= 6226 LenP2D= 20746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.32D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00297 0.00328 0.00452 0.01303 0.01472 0.01511 0.01633 0.01725 0.01742 0.01855 0.01930 0.01998 0.02054 0.02077 0.02086 0.02122 0.02223 0.04033 0.04362 0.04666 0.04909 0.05473 0.05512 0.05551 0.05587 0.05810 0.15317 0.15651 0.15737 0.15978 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16016 0.16053 0.16253 0.16643 0.18084 0.21331 0.22042 0.22533 0.23236 0.23567 0.24406 0.24823 0.25387 0.28642 0.29133 0.30928 0.31452 0.32648 0.33842 0.34024 0.34100 0.34126 0.34173 0.34213 0.34305 0.34323 0.34668 0.34991 0.35970 0.36867 0.37448 0.38166 0.40448 0.41636 0.42717 0.43149 0.43286 0.44289 0.45208 0.47820 0.49354 0.52573 0.53235 0.54111 RFO step: Lambda=-2.17469517D-07. 1 2 3 0.00166013 0.00000195 0.00000000 0.00000755 0.00000749 0.00000749 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 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 2.78913 2.63084 1.92713 2.63421 2.64696 2.68158 2.57172 2.57383 2.57944 2.91374 2.93249 2.09648 2.65988 2.72908 2.08654 2.09371 2.08589 2.09004 2.09006 2.08714 2.05158 2.05626 2.68094 2.68579 2.66021 2.06409 2.06973 2.67528 2.06845 2.06980 2.14507 2.04010 2.06099 1.95150 2.08550 2.24618 1.82424 2.05823 1.90045 1.96523 1.87162 1.94465 1.88730 1.89162 2.23520 2.22273 1.82478 1.93770 1.93154 1.92982 1.89263 1.89446 1.87598 1.92853 1.93401 1.93787 1.88843 1.88496 1.88836 1.86596 2.14200 2.27517 1.95829 2.07792 2.24697 2.09633 2.11988 2.06697 2.06796 2.07859 2.13663 2.14931 2.01519 2.11868 2.08322 2.10259 2.09738 2.14068 2.02525 2.11726 -2.84534 1.27205 -0.80714 0.59119 -1.57461 2.62939 -3.02056 0.15936 -0.17722 3.00270 0.00029 3.13790 -0.00239 -3.13324 -3.13954 0.01280 0.00048 -3.14131 3.13734 -0.00445 0.00193 -3.14122 0.00040 -3.14141 0.00018 3.14154 1.02050 -1.08218 3.12433 -3.08476 1.09575 -0.98093 -1.00767 -3.11034 1.09616 1.15575 -3.03446 -0.93540 -0.98543 1.10755 -3.07658 -3.05994 -0.96696 1.13210 -3.10680 0.02293 0.00331 3.13304 3.10705 -0.03279 -0.00337 3.13997 -3.14117 0.00051 0.00061 -3.14089 3.14098 -0.00037 -0.00080 3.14103 -0.00009 3.14154 3.14141 -0.00015 -0.00033 3.14150 3.14123 -0.00013 -0.00009 -0.00015 0.00000 0.00003 -0.00004 -0.00005 0.00001 0.00004 0.00007 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00004 -0.00009 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00002 0.00007 0.00003 -0.00008 0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00005 0.00027 -0.00012 -0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 -0.00003 -0.00001 -0.00008 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00019 -0.00033 -0.00032 -0.00002 -0.00006 0.00009 -0.00012 -0.00006 -0.00007 0.00002 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00010 -0.00004 0.00001 0.00001 0.00013 -0.00001 -0.00006 0.00001 -0.00005 -0.00001 0.00007 0.00006 0.00007 -0.00010 0.00001 0.00009 -0.00020 0.00011 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00084 -0.00087 -0.00089 0.00185 0.00182 0.00180 0.00187 0.00179 -0.00085 -0.00092 0.00013 0.00001 -0.00059 -0.00005 -0.00046 0.00008 0.00011 0.00014 -0.00003 0.00000 0.00038 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 0.00021 0.00024 0.00015 0.00023 0.00026 0.00022 0.00029 0.00032 -0.00010 -0.00015 -0.00011 -0.00007 -0.00011 -0.00007 -0.00012 -0.00017 -0.00013 0.00071 0.00011 0.00077 0.00017 -0.00068 -0.00012 -0.00074 -0.00018 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00021 -0.00027 0.00001 -0.00018 0.00002 -0.00003 0.00002 0.00008 0.00012 0.00002 0.00007 -0.00005 -0.00001 0.00002 0.00000 0.00007 -0.00001 0.00009 -0.00001 0.00002 0.00009 0.00006 0.00007 -0.00008 0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00010 0.00002 0.00027 -0.00009 -0.00018 -0.00015 -0.00010 -0.00019 -0.00025 0.00006 0.00013 0.00011 0.00015 0.00007 -0.00015 0.00008 -0.00017 -0.00003 -0.00017 0.00017 0.00017 0.00006 -0.00016 -0.00005 -0.00013 0.00007 0.00013 0.00015 -0.00022 -0.00015 0.00038 0.00001 -0.00029 0.00028 -0.00012 0.00006 0.00007 -0.00006 -0.00011 0.00017 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00001 -0.00093 -0.00078 -0.00086 -0.00058 -0.00043 -0.00052 0.00126 0.00130 0.00089 0.00093 0.00019 0.00029 0.00004 -0.00010 -0.00007 -0.00021 0.00030 0.00025 0.00042 0.00037 -0.00035 0.00005 0.00000 -0.00006 -0.00003 -0.00005 -0.00001 -0.00009 -0.00003 -0.00038 -0.00046 -0.00040 -0.00005 -0.00012 -0.00006 -0.00075 -0.00079 -0.00072 -0.00041 -0.00045 -0.00038 -0.00072 -0.00076 -0.00069 -0.00020 -0.00005 -0.00024 -0.00009 0.00035 -0.00011 0.00038 -0.00008 -0.00006 -0.00009 -0.00001 -0.00004 0.00007 0.00013 0.00002 0.00008 -0.00002 0.00001 0.00002 0.00004 0.00004 0.00005 0.00001 0.00003 -0.00014 -0.00021 0.00006 0.00009 -0.00011 -0.00007 0.00007 0.00010 0.00015 0.00005 0.00012 -0.00008 -0.00002 -0.00006 -0.00004 0.00008 -0.00002 0.00010 -0.00002 0.00001 0.00010 0.00007 0.00011 -0.00011 0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00015 -0.00038 -0.00025 0.00025 -0.00015 -0.00010 -0.00026 -0.00016 -0.00026 -0.00023 0.00002 0.00018 0.00011 0.00018 0.00007 -0.00012 0.00005 -0.00027 -0.00007 -0.00016 0.00018 0.00030 0.00005 -0.00022 -0.00004 -0.00019 0.00007 0.00019 0.00020 -0.00015 -0.00025 0.00039 0.00011 -0.00050 0.00039 -0.00012 0.00004 0.00008 -0.00008 -0.00015 0.00024 0.00006 -0.00006 0.00001 0.00001 -0.00004 0.00003 0.00010 -0.00007 -0.00003 -0.00177 -0.00165 -0.00175 0.00127 0.00139 0.00129 0.00313 0.00309 0.00004 0.00000 0.00032 0.00030 -0.00056 -0.00015 -0.00053 -0.00013 0.00041 0.00039 0.00039 0.00036 0.00003 -0.00006 -0.00001 -0.00007 -0.00004 -0.00005 0.00012 0.00012 0.00021 -0.00023 -0.00023 -0.00014 0.00017 0.00017 0.00026 -0.00085 -0.00093 -0.00082 -0.00048 -0.00056 -0.00046 -0.00084 -0.00093 -0.00082 0.00050 0.00005 0.00053 0.00008 -0.00033 -0.00022 -0.00036 -0.00025 -0.00004 -0.00007 -0.00002 -0.00005 0.00006 0.00013 0.00004 0.00011 -0.00002 0.00002 0.00001 0.00005 0.00006 0.00007 0.00002 0.00003 2.78899 2.63063 1.92719 2.63430 2.64685 2.68151 2.57178 2.57393 2.57960 2.91379 2.93261 2.09640 2.65987 2.72902 2.08650 2.09379 2.08588 2.09014 2.09004 2.08715 2.05168 2.05633 2.68104 2.68568 2.66023 2.06409 2.06977 2.67524 2.06847 2.06979 2.14493 2.03972 2.06074 1.95175 2.08534 2.24608 1.82398 2.05807 1.90019 1.96500 1.87164 1.94484 1.88741 1.89180 2.23527 2.22260 1.82484 1.93744 1.93147 1.92965 1.89281 1.89475 1.87603 1.92832 1.93397 1.93768 1.88849 1.88515 1.88857 1.86581 2.14175 2.27556 1.95839 2.07743 2.24736 2.09621 2.11993 2.06705 2.06788 2.07844 2.13687 2.14937 2.01513 2.11869 2.08323 2.10255 2.09741 2.14078 2.02518 2.11723 -2.84710 1.27040 -0.80889 0.59246 -1.57322 2.63067 -3.01743 0.16245 -0.17719 3.00270 0.00062 3.13821 -0.00294 -3.13339 -3.14007 0.01267 0.00089 -3.14092 3.13772 -0.00409 0.00196 -3.14128 0.00039 -3.14149 0.00013 3.14149 1.02062 -1.08205 3.12454 -3.08499 1.09552 -0.98108 -1.00750 -3.11017 1.09641 1.15490 -3.03539 -0.93623 -0.98591 1.10699 -3.07703 -3.06078 -0.96788 1.13128 -3.10630 0.02298 0.00384 3.13312 3.10672 -0.03302 -0.00373 3.13972 -3.14121 0.00044 0.00059 -3.14094 3.14105 -0.00025 -0.00076 3.14113 -0.00011 3.14156 3.14142 -0.00010 -0.00027 3.14157 3.14125 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000027 0.007295 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.010101e-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 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 5 6 17 3 9 11 10 13 15 7 8 16 9 10 18 19 20 21 22 23 24 25 12 13 14 26 27 15 28 29 1.4759 1.3922 1.0198 1.394 1.4007 1.419 1.3609 1.362 1.365 1.5419 1.5518 1.1094 1.4075 1.4442 1.1041 1.1079 1.1038 1.106 1.106 1.1045 1.0856 1.0881 1.4187 1.4213 1.4077 1.0923 1.0953 1.4157 1.0946 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 3 3 9 2 13 1 1 1 7 7 8 1 1 9 5 5 5 18 18 19 5 5 5 21 21 22 2 2 6 3 3 6 2 2 12 11 11 14 4 4 11 12 12 15 4 4 14 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 17 17 9 11 11 10 15 7 8 16 8 16 16 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 6 25 25 12 13 13 14 26 26 11 27 27 15 28 28 14 29 29 122.9037 116.8892 118.0859 111.8129 119.4902 128.6965 104.5213 117.9277 108.8876 112.5993 107.2359 111.4205 108.1342 108.382 128.0676 127.3528 104.5524 111.0222 110.6692 110.5705 108.4398 108.5443 107.4855 110.4968 110.8104 111.0317 108.1988 108.0004 108.1953 106.9115 122.7276 130.3574 112.2016 119.0563 128.742 120.1108 121.4604 118.4288 118.4855 119.0947 122.4198 123.1466 115.4621 121.3914 119.3597 120.4695 120.1708 122.6517 116.0383 121.31 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 17 17 17 5 5 17 17 9 11 3 3 11 11 3 3 9 9 2 2 15 15 13 13 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 13 13 2 2 12 12 11 11 26 26 12 12 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 6 6 6 6 3 3 9 9 9 9 11 11 11 11 10 10 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 8 16 7 8 16 9 10 9 10 10 10 6 24 6 24 12 13 12 13 6 25 11 27 14 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 2 24 3 25 3 25 14 26 14 26 4 27 4 27 15 28 15 28 4 29 4 -163.0258 72.8831 -46.2457 33.8727 -90.2184 150.6528 -173.0653 9.1307 -10.1541 172.0419 0.0166 179.7886 -0.1368 -179.5212 -179.8825 0.7331 0.0274 -179.9838 179.7562 -0.255 0.1106 -179.9786 0.0229 -179.9898 0.01 179.9972 58.4705 -62.0041 179.0108 -176.7435 62.7819 -56.2032 -57.735 -178.2095 62.8053 66.2196 -173.8616 -53.5946 -56.4607 63.4581 -176.2749 -175.3214 -55.4026 64.8644 -178.0067 1.3136 0.1899 179.5102 178.021 -1.879 -0.1929 179.9071 -179.9757 0.0295 0.0352 -179.9597 179.9651 -0.0214 -0.0459 179.9675 -0.005 179.997 179.9897 -0.0083 -0.0188 179.9947 179.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.14449999999994 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618993 0.000000 3.656012 1.359964 0.000000 6.842101 3.718800 4.858409 0.000000 1.498059 4.682301 4.359786 8.118875 0.000000 1.407568 2.248493 2.298134 5.690558 2.481225 0.000000 2.446447 6.006020 5.792963 9.273482 1.532748 3.757547 0.000000 2.521298 4.983760 4.649451 8.295409 1.534725 3.085119 2.530462 0.000000 2.510464 1.413029 2.291137 4.347293 3.788919 1.401784 4.949395 4.209164 0.000000 2.558862 2.182198 1.357195 5.900238 3.052480 1.446583 4.491427 3.490924 2.269495 0.000000 4.968272 1.428202 2.435230 2.424998 6.090775 3.641414 7.388235 6.314193 2.541503 3.548268 0.000000 6.074911 2.468159 2.866344 2.817468 7.050151 4.686053 8.428114 7.216599 3.804251 4.196860 1.409556 0.000000 5.491422 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0.000000 3.410622 6.839855 6.467792 10.225854 2.178171 4.612873 1.095704 2.818790 5.884110 5.123885 8.248407 9.206833 8.873824 10.543943 10.969727 2.491975 3.686743 1.769244 1.764682 0.000000 2.825052 5.316330 5.235970 8.309241 2.197276 3.492690 2.800153 1.094894 4.376264 4.195318 6.556815 7.575884 7.031352 8.797372 9.089368 3.111065 2.739929 3.799065 2.606190 3.193929 0.000000 3.471579 5.936574 5.443150 9.315776 2.184132 4.071430 2.800414 1.095455 5.256653 4.257764 7.272266 8.080704 8.018683 9.396207 9.919852 2.520279 3.833687 3.821874 3.130770 2.645688 1.761945 0.000000 2.788885 4.335710 3.914412 7.645934 2.189125 2.813827 3.493332 1.097215 3.812093 2.923125 5.605562 6.395435 6.380794 7.682217 8.202998 2.532531 3.218965 4.343719 3.799944 3.823359 1.764992 1.765774 0.000000 2.949254 2.196295 3.304165 4.086861 4.343264 2.245388 5.292645 4.748721 1.069646 3.323157 2.877088 4.268781 2.794498 5.213821 5.105951 4.844677 2.742184 5.389853 5.290114 6.304937 4.688636 5.836845 4.477773 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2.085226 9.900929 7.448019 11.144682 10.022523 6.197920 7.369003 3.851989 3.419178 3.301423 2.187538 1.096057 10.004985 8.777703 11.221076 11.299445 12.049612 10.119755 10.984800 9.259489 6.095610 8.273547 4.341344 4.163862 2.528648 0.000000 2.1864249 0.2361289 0.2227427 -9.94677 -9.94311 -9.94173 -9.93396 -9.92788 -9.92239 -9.92223 -9.91825 -9.89074 -9.88779 -0.97869 -0.87399 -0.85455 -0.78844 -0.73457 -0.72374 -0.69382 -0.67677 -0.63002 -0.59628 -0.58460 -0.55313 -0.54150 -0.52197 -0.49526 -0.46573 -0.45423 -0.43850 -0.42489 -0.41565 -0.41332 -0.40279 -0.39704 -0.37843 -0.36569 -0.35994 -0.35647 -0.34959 -0.33926 -0.32891 -0.31482 -0.30816 -0.28893 -0.26050 -0.25192 -0.23762 -0.21432 -0.20322 -0.16843 -0.06779 -0.05945 -0.00954 0.03196 0.05468 0.07660 0.08727 0.09442 0.09559 0.10393 0.10919 0.11902 0.13110 0.13790 0.14247 0.14469 0.14989 0.15828 0.16505 0.17144 0.17977 0.18540 0.19472 0.19844 0.20216 0.20780 0.22211 0.23331 0.24447 0.25170 0.26377 0.26642 0.26884 0.27200 0.28703 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15926 0.83100 0.82836 0.77687 0.91961 0.95555 1.20061 0.07423 0.13918 0.45257 1.15923 0.83095 0.83624 0.71936 0.99100 0.95125 1.12412 0.11287 0.07806 0.38164 1.15992 0.83015 0.89894 0.81253 0.98156 0.97279 0.90868 0.06290 0.13930 0.27928 1.15976 0.83034 0.89069 0.73574 0.95923 1.13135 0.83566 -0.06751 0.23363 0.28602 1.17440 0.81419 0.73455 0.54795 0.80379 0.87378 0.89475 0.01474 0.12063 0.09078 1.17434 0.81414 0.76286 0.33707 0.87232 0.89932 0.82667 -0.11617 -0.05177 0.21320 1.17422 0.81428 0.72552 0.69106 0.89090 0.90449 0.92940 0.16906 0.19689 0.22387 1.17422 0.81430 0.72681 0.67368 0.93217 0.92210 0.87090 0.23541 0.21957 0.12265 1.17419 0.81429 0.74248 0.50308 0.83942 0.90365 0.90351 0.03224 0.17065 0.27257 1.17429 0.81424 0.76171 0.49339 0.86522 0.92025 0.84287 0.12947 0.15589 0.25838 1.17435 0.81412 0.76924 0.27093 0.81470 0.95342 0.82295 -0.07897 -0.16250 0.18437 1.17435 0.81409 0.75612 0.52642 0.92520 0.93962 0.76346 0.01947 0.17724 0.21484 1.17433 0.81416 0.75935 0.50707 0.88814 0.93061 0.79323 0.14197 0.17841 0.22893 1.17438 0.81410 0.75782 0.50638 0.93092 0.92999 0.76400 0.00454 0.04604 0.22747 1.17440 0.81420 0.76585 0.50569 0.94132 0.87862 0.77336 0.15275 0.14142 0.22080 0.51288 0.27955 0.50485 0.23429 0.51095 0.24530 0.51426 0.27913 0.51344 0.26633 0.51359 0.27594 0.51352 0.26601 0.51301 0.24038 0.51900 0.21764 0.51765 0.21444 0.50785 0.20099 0.51750 0.23984 0.51570 0.24788 0.51595 0.24069 3.2558 -0.3024 -0.6790 3.3396 -75.6766 -88.2087 -94.5615 9.9567 -3.9625 -1.4209 10.4723 -2.0598 -8.4125 9.9567 -3.9625 -1.4209 -12.2095 -3.1131 -6.7956 6.9582 -52.3186 0.7394 -9.3158 -2.4796 -0.7653 -9.6885 -5273.5094 -571.9184 -269.8484 134.5786 -85.7843 24.8495 16.7222 -64.8198 24.4789 -1072.3229 -1056.4885 -148.0435 0.4550 -39.1887 -14.9342 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 0 188.14449999999994 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616675 0.000000 3.668326 1.393964 0.000000 6.908730 3.738260 4.877599 0.000000 1.475942 4.740706 4.410807 8.247254 0.000000 1.392181 2.256153 2.328718 5.745537 2.519722 0.000000 2.455438 6.018807 5.832772 9.333480 1.541883 3.770484 0.000000 2.519290 5.218959 4.768448 8.708141 1.551808 3.230121 2.556011 0.000000 2.517114 1.400711 2.314339 4.400821 3.855471 1.407550 4.960302 4.487340 0.000000 2.542334 2.178645 1.360894 5.913985 3.077378 1.444166 4.525369 3.513812 2.255730 0.000000 4.970399 1.419030 2.429876 2.447847 6.150179 3.646728 7.395616 6.584652 2.541845 3.526878 0.000000 6.055890 2.458909 2.816997 2.843398 7.074654 4.673253 8.416278 7.406119 3.797809 4.147798 1.418690 0.000000 5.547592 2.477662 3.740252 1.362013 6.887335 4.390662 7.975961 7.380846 3.038856 4.649966 1.421260 2.439769 0.000000 7.347324 3.731823 4.224198 2.439784 8.432501 5.984720 9.742012 8.758144 4.967983 5.548379 2.428860 1.407721 2.766726 0.000000 7.678164 4.197246 5.047695 1.364983 8.913662 6.399438 10.114528 9.303238 5.175465 6.266682 2.778479 2.437227 2.336606 1.415695 0.000000 2.092740 4.734637 4.150244 8.377901 1.109412 2.708200 2.161716 2.173640 4.096322 2.807764 6.144888 6.912261 7.038596 8.300635 8.915868 0.000000 1.019794 4.060883 4.399900 6.957803 2.140058 2.077248 2.586052 3.050948 2.753769 3.424532 5.294895 6.515133 5.622600 7.719892 7.873799 2.960465 0.000000 2.709787 6.095890 5.987702 9.283225 2.194994 3.947328 1.104149 3.520760 5.024204 4.750684 7.426459 8.469072 7.947216 9.762414 10.089282 2.495393 2.776772 0.000000 2.734471 6.333895 6.335665 9.423766 2.193380 4.118737 1.107943 2.835507 5.141011 5.088488 7.657578 8.779592 8.083043 10.056355 10.306506 3.092149 2.470454 1.794598 0.000000 3.420531 6.886893 6.535726 10.319997 2.189014 4.649348 1.103808 2.779624 5.924214 5.185517 8.289773 9.225896 8.958760 10.584238 11.041492 2.521774 3.653108 1.792419 1.783490 0.000000 2.841279 5.637528 5.411029 8.879127 2.198474 3.682809 2.784123 1.106001 4.753444 4.245031 6.940238 7.870390 7.569736 9.164590 9.579245 3.097575 3.015781 3.817995 2.611510 3.077201 0.000000 3.469393 6.147827 5.531217 9.718900 2.202477 4.190768 2.844696 1.106011 5.506894 4.259852 7.521812 8.244677 8.396538 9.618480 10.249735 2.491264 4.026625 3.836610 3.251680 2.619162 1.791808 0.000000 2.753023 4.611439 4.045270 8.101663 2.204122 2.962227 3.518925 1.104468 4.121129 2.929074 5.920081 6.619527 6.817276 7.962668 8.587517 2.555405 3.416651 4.371814 3.825553 3.814943 1.788311 1.790527 0.000000 2.981191 2.187448 3.339309 4.144468 4.435976 2.266913 5.310482 5.108496 1.085650 3.327004 2.881414 4.277686 2.840428 5.244118 5.154682 4.840309 2.834831 5.304999 5.304467 6.352334 5.179485 6.175417 4.866136 0.000000 2.981150 3.210206 2.115286 6.915278 2.980014 2.288338 4.441409 3.260119 3.321658 1.088127 4.488206 4.905648 5.687376 6.311606 7.161031 2.428145 3.971820 4.743747 5.153936 4.888239 4.186770 3.754583 2.667929 4.375771 0.000000 6.031722 2.675675 2.450326 3.935398 6.859908 4.645675 8.270869 7.120444 4.075340 3.802909 2.170881 1.092269 3.428863 2.196227 3.445293 6.565470 6.639559 8.366620 8.739402 8.982987 7.702810 7.853787 6.277370 4.775089 4.359967 0.000000 5.130241 2.746215 4.131773 2.082620 6.553381 4.169711 7.494235 7.113897 2.762499 4.764979 2.200274 3.446331 1.095253 3.861107 3.305932 6.841366 5.021391 7.438941 7.487086 8.528315 7.185496 8.175051 6.682831 2.191924 5.847930 4.353360 0.000000 8.233567 4.630514 4.889468 3.419585 9.231727 6.850512 10.586649 9.502235 5.936500 6.247292 3.429867 2.177715 3.860699 1.094574 2.181711 9.019481 8.674557 10.620199 10.956416 11.378868 9.965457 10.301079 8.652305 6.290331 6.892683 2.548433 4.954504 0.000000 8.750352 5.291590 6.126118 2.091749 10.001382 7.485388 11.187057 10.381632 6.239770 7.358514 3.873182 3.439954 3.309675 2.194415 1.095292 10.009215 8.911326 11.146144 11.357052 12.124328 10.633618 11.332043 9.657027 6.150077 8.241179 4.371958 4.169279 2.535016 0.000000 2.2355398 0.2311646 0.2165138 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= 173 173 173 173 173 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 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= 7021 NPrTT= 35868 LenC2= 6193 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.31D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -645.435072162821 -645.458392710468 -0.023320547648 -645.595445494279 -0.137052783811 -645.179537140316 0.415908353963 -645.637229882609 -0.457692742294 -645.672729037813 -0.035499155203 -645.673905673539 -0.001176635727 -645.673957107828 -0.000051434289 -645.673966009074 -0.000008901246 -645.673968522604 -0.000002513530 -645.674126934786 -0.000158412182 -645.674127020428 -0.000000085642 -645.674127051700 -0.000000031272 -645.674127131155 -0.000000079455 -645.674127142086 -0.000000010931 -645.674127142438 -0.000000000352 -645.674127142471 -0.000000000033 -645.674127142469 0.000000000002 -645.674127142 18 6.428277679492e+02 -3.332252161578e+03 1.128237700915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28093273e+00 -1.18975691e-01 -2.67133475e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000118401 -0.011784134 -0.007198347 -0.001035269 0.024191817 -0.005387651 -0.001489755 -0.028804406 0.005503441 -0.003670571 0.008970542 -0.002304883 -0.001508465 0.003970663 0.008278639 0.001985837 0.003831986 0.005686647 0.002869322 -0.003078503 0.007778091 -0.001983535 -0.006657530 -0.002434121 -0.001396878 -0.016179368 0.002913668 -0.006210641 0.019578508 -0.004442579 0.012939462 0.000200942 0.000894191 0.009345342 -0.010191828 0.003140559 0.002848591 -0.000671723 0.000484138 -0.008267663 -0.001708406 -0.000354716 -0.007644933 0.002578895 -0.001337344 0.000480558 0.008673624 -0.004926151 0.002309596 0.003486847 0.001369448 -0.001669045 0.000424846 0.003731788 -0.001343547 0.005140363 -0.006506167 0.004847303 -0.003470520 -0.001510028 0.000598938 0.007831653 -0.002526441 0.005894143 -0.004055432 0.000019115 -0.004553545 -0.002677865 -0.000558506 -0.003273200 0.010512624 -0.002188405 0.001104344 -0.008696844 0.001822208 0.002291014 0.002206192 -0.000356822 -0.001035507 -0.000881042 0.000002480 -0.002652785 -0.002519995 0.000346849 0.000339288 -0.000221905 0.000060898 0.028804406 0.006688046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.679570260770 -645.679604696877 -0.000034436107 -645.679604382111 0.000000314766 -645.679604944539 -0.000000562428 -645.679605014934 -0.000000070395 -645.679605030723 -0.000000015788 -645.679605031334 -0.000000000611 -645.679605031394 -0.000000000061 -645.679605031411 -0.000000000016 -645.679605031 9 6.425614447694e+02 -3.321389213933e+03 1.123024859186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15905 0.83127 0.81061 0.72776 0.92950 0.96581 1.23429 0.08087 0.15652 0.48609 1.15924 0.83094 0.83586 0.72375 0.99043 0.94252 1.12889 0.10257 0.07829 0.39480 1.16003 0.83003 0.90651 0.83069 0.97329 0.94184 0.91524 0.06525 0.13198 0.29765 1.15980 0.83031 0.89290 0.74575 0.95954 1.13142 0.82080 -0.05090 0.22694 0.28681 1.17439 0.81422 0.73434 0.53863 0.79776 0.87392 0.90492 0.01478 0.09240 0.09661 1.17433 0.81420 0.76202 0.31017 0.86966 0.90214 0.83028 -0.09653 -0.07701 0.21356 1.17425 0.81431 0.72428 0.70378 0.89169 0.89638 0.92124 0.17595 0.19639 0.21758 1.17427 0.81431 0.72627 0.68415 0.92139 0.91049 0.87169 0.22768 0.20632 0.13700 1.17419 0.81433 0.74034 0.50252 0.83938 0.90050 0.90447 0.03733 0.16528 0.27503 1.17430 0.81424 0.76181 0.49954 0.86542 0.92078 0.83762 0.11523 0.15659 0.26760 1.17435 0.81414 0.76845 0.27549 0.81607 0.95662 0.81754 -0.08137 -0.17062 0.19843 1.17437 0.81410 0.75670 0.53473 0.92372 0.94190 0.75095 0.01547 0.17497 0.21953 1.17434 0.81417 0.75903 0.50601 0.88229 0.93462 0.78937 0.14533 0.17875 0.23564 1.17441 0.81412 0.75684 0.51789 0.92474 0.93081 0.75523 -0.00072 0.04322 0.24310 1.17441 0.81422 0.76609 0.50824 0.94283 0.87602 0.76608 0.15019 0.13530 0.22802 0.51774 0.27237 0.49962 0.21700 0.50949 0.25310 0.50950 0.28839 0.50967 0.26830 0.50941 0.28379 0.50982 0.27916 0.51085 0.24864 0.51203 0.23257 0.51332 0.22359 0.50819 0.19750 0.51803 0.24045 0.51342 0.25490 0.51609 0.24131 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 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.381764 -0.187291 -0.052516 -0.003366 -0.041950 0.297183 -0.715844 -0.673564 -0.353366 -0.413144 0.430895 -0.306439 -0.419544 -0.159637 -0.361408 0.209884 0.283379 0.237412 0.202113 0.222031 0.206803 0.211020 0.240515 0.255396 0.263090 0.294310 0.241525 0.231681 0.242596 0.00000 1.56852198e+00 -4.32171805e-03 -7.94675290e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9868 -0.0110 -0.2020 3.9919 -76.1457 -87.5948 -94.2329 11.4027 -1.5869 -1.0129 9.8455 -1.6037 -8.2418 11.4027 -1.5869 -1.0129 7.1903 -4.9790 0.9536 11.7518 -51.8283 6.6302 -6.4806 -1.2772 0.4815 -5.9965 -5443.6032 -596.1684 -222.8317 189.6691 -12.9369 52.8740 -6.4388 -5.0907 1.0524 -1112.2165 -1076.7711 -145.9910 -9.1872 -15.4657 -4.3944 0 -645.679605 9.501E-9 4.162E-5 7.3198545,-1.1922841,-6.1275704,8.4776298,-1.1798277,-0.7530865 C01 [X(C11H14N4)] 1.568522 -0.0043217 -0.0794675 @ -0.000040934 -0.000100132 0.000005903 0.000085094 0.000054208 0.000030983 -0.000065361 -0.000137133 -0.000009776 -0.000018886 0.000094171 -0.000019313 -0.000054544 -0.000010667 0.000040019 0.000056594 0.000050655 0.000022354 0.000030689 0.000053258 0.000049186 -0.000009208 -0.000058352 -0.000061190 0.000025803 0.000009170 -0.000062665 0.000065270 0.000124565 -0.000007787 0.000021631 0.000084460 0.000000942 -0.000041454 -0.000068602 0.000013354 0.000063832 -0.000076057 0.000011057 -0.000008133 0.000038857 -0.000009745 -0.000001449 -0.000087373 0.000008931 -0.000003407 0.000007673 0.000002724 0.000003008 0.000002122 0.000009176 -0.000028211 -0.000014718 -0.000010176 -0.000000869 0.000009821 -0.000023464 -0.000021220 -0.000011869 -0.000020834 0.000006199 0.000029168 -0.000001771 -0.000000848 0.000015012 0.000016081 -0.000011963 0.000006040 0.000026475 -0.000046491 0.000017740 -0.000011177 -0.000038354 -0.000047370 0.000008852 0.000023150 0.000007926 0.000000565 0.000005113 0.000013221 -0.000009464 0.000000968 -0.000008329 0.000002060 0.000003981 0.000002535 -0.000001299 188.14449999999994 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000206683 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17825.inp" -scrdir="/scratch/" chk=000206683-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 000206683 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000042 0.011863 0.003137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.640993e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.1232971546 178 416 178 54 54 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 0 188.14449999999994 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.616674 0.000000 3.668326 1.393964 0.000000 6.908730 3.738260 4.877599 0.000000 1.475942 4.740706 4.410808 8.247255 0.000000 1.392181 2.256152 2.328719 5.745537 2.519723 0.000000 2.455438 6.018806 5.832773 9.333481 1.541883 3.770484 0.000000 2.519290 5.218959 4.768448 8.708141 1.551808 3.230121 2.556012 0.000000 2.517114 1.400711 2.314340 4.400821 3.855472 1.407550 4.960303 4.487340 0.000000 2.542333 2.178644 1.360894 5.913985 3.077379 1.444166 4.525370 3.513812 2.255731 0.000000 4.970398 1.419030 2.429875 2.447847 6.150179 3.646727 7.395616 6.584652 2.541844 3.526877 0.000000 6.055890 2.458910 2.816997 2.843398 7.074655 4.673253 8.416279 7.406120 3.797809 4.147798 1.418691 0.000000 5.547592 2.477663 3.740252 1.362013 6.887336 4.390662 7.975961 7.380847 3.038856 4.649966 1.421260 2.439769 0.000000 7.347324 3.731823 4.224198 2.439785 8.432502 5.984721 9.742013 8.758145 4.967983 5.548380 2.428861 1.407721 2.766726 0.000000 7.678164 4.197247 5.047695 1.364983 8.913663 6.399438 10.114528 9.303238 5.175465 6.266681 2.778479 2.437227 2.336605 1.415695 0.000000 2.092740 4.734638 4.150244 8.377901 1.109412 2.708201 2.161716 2.173640 4.096323 2.807764 6.144888 6.912261 7.038597 8.300636 8.915868 0.000000 1.019795 4.060883 4.399900 6.957803 2.140058 2.077248 2.586052 3.050948 2.753770 3.424532 5.294895 6.515134 5.622601 7.719892 7.873799 2.960465 0.000000 2.709788 6.095890 5.987702 9.283225 2.194994 3.947329 1.104149 3.520760 5.024205 4.750684 7.426458 8.469072 7.947216 9.762415 10.089282 2.495392 2.776772 0.000000 2.734471 6.333894 6.335665 9.423765 2.193379 4.118736 1.107942 2.835507 5.141011 5.088487 7.657577 8.779591 8.083043 10.056355 10.306506 3.092148 2.470453 1.794597 0.000000 3.420531 6.886892 6.535726 10.319997 2.189013 4.649348 1.103808 2.779624 5.924215 5.185517 8.289772 9.225895 8.958760 10.584238 11.041492 2.521774 3.653108 1.792420 1.783490 0.000000 2.841279 5.637527 5.411029 8.879127 2.198473 3.682808 2.784123 1.106001 4.753444 4.245031 6.940237 7.870390 7.569736 9.164590 9.579245 3.097575 3.015780 3.817996 2.611510 3.077201 0.000000 3.469393 6.147826 5.531217 9.718900 2.202477 4.190769 2.844696 1.106011 5.506895 4.259852 7.521812 8.244677 8.396538 9.618481 10.249735 2.491264 4.026625 3.836610 3.251680 2.619162 1.791809 0.000000 2.753022 4.611438 4.045269 8.101663 2.204122 2.962227 3.518925 1.104468 4.121129 2.929074 5.920081 6.619526 6.817275 7.962668 8.587516 2.555405 3.416651 4.371814 3.825553 3.814943 1.788311 1.790527 0.000000 2.981191 2.187447 3.339308 4.144467 4.435977 2.266912 5.310482 5.108496 1.085649 3.327004 2.881413 4.277685 2.840428 5.244118 5.154681 4.840309 2.834832 5.304999 5.304467 6.352334 5.179485 6.175418 4.866135 0.000000 2.981150 3.210205 2.115286 6.915277 2.980015 2.288338 4.441410 3.260120 3.321658 1.088127 4.488205 4.905647 5.687376 6.311606 7.161031 2.428146 3.971820 4.743748 5.153935 4.888239 4.186770 3.754584 2.667928 4.375770 0.000000 6.031722 2.675675 2.450326 3.935398 6.859909 4.645675 8.270869 7.120444 4.075340 3.802909 2.170881 1.092269 3.428863 2.196227 3.445292 6.565470 6.639559 8.366621 8.739401 8.982987 7.702810 7.853787 6.277370 4.775088 4.359967 0.000000 5.130240 2.746215 4.131773 2.082620 6.553381 4.169711 7.494235 7.113897 2.762498 4.764979 2.200274 3.446331 1.095254 3.861107 3.305932 6.841366 5.021391 7.438941 7.487085 8.528315 7.185496 8.175051 6.682830 2.191924 5.847929 4.353361 0.000000 8.233567 4.630515 4.889468 3.419585 9.231728 6.850512 10.586649 9.502235 5.936500 6.247292 3.429867 2.177716 3.860698 1.094573 2.181710 9.019482 8.674557 10.620199 10.956416 11.378868 9.965457 10.301080 8.652305 6.290331 6.892683 2.548434 4.954504 0.000000 8.750351 5.291590 6.126118 2.091750 10.001382 7.485388 11.187057 10.381632 6.239770 7.358514 3.873182 3.439954 3.309674 2.194414 1.095293 10.009215 8.911326 11.146144 11.357051 12.124328 10.633618 11.332043 9.657026 6.150077 8.241178 4.371958 4.169280 2.535015 0.000000 C11H14N4 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 0 188.14449999999994 AuxInfo=1/0/N:7,8,14,12,15,10,13,9,5,6,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2/rA:29NNN2N2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s5;s2s6;s3s6;s2;s11;s4s11;s12;s4s14;s5;s1;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2355397 0.2311646 0.2165137 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= 7021 NPrTT= 35868 LenC2= 6193 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.31D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -645.451996027039 -645.475953377414 -0.023957350375 -645.602812603159 -0.126859225745 -645.213456620006 0.389355983152 -645.645634457032 -0.432177837025 -645.678344136874 -0.032709679842 -645.679470340328 -0.001126203454 -645.679524630828 -0.000054290500 -645.679534468813 -0.000009837984 -645.679538026179 -0.000003557366 -645.679603265083 -0.000065238904 -645.679603438530 -0.000000173447 -645.679603403695 0.000000034836 -645.679603536643 -0.000000132948 -645.679603548645 -0.000000012002 -645.679603549080 -0.000000000435 -645.679603549112 -0.000000000032 -645.679603549098 0.000000000014 -645.679603549 18 6.425614576994e+02 -3.321389218630e+03 1.123024860227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. 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= 15931 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= 7.44D-15 1.11D-09 XBig12= 6.47D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.13D+02 1.74D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 7.13D-01 7.17D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 5.63D-04 1.99D-03. 57 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 1.08D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 6.08D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 9.21D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.483 3.996 135.174 -4.656 -6.140 77.274 453.154 23.793 298.692 -15.506 -26.130 119.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.200S 2017-11-14T13:49:28.000+01:00 -14.08271 -14.02306 -14.01144 -14.00046 -9.96382 -9.94906 -9.94821 -9.93893 -9.93216 -9.92993 -9.92220 -9.92028 -9.91780 -9.89849 -9.89006 -0.96842 -0.86628 -0.85438 -0.78670 -0.73299 -0.72062 -0.69252 -0.67167 -0.62875 -0.59196 -0.58293 -0.55573 -0.54113 -0.51908 -0.49429 -0.46755 -0.45317 -0.43687 -0.42716 -0.40994 -0.40734 -0.40409 -0.39178 -0.37361 -0.36483 -0.35760 -0.35227 -0.34879 -0.33655 -0.33358 -0.31872 -0.30879 -0.28832 -0.25569 -0.24981 -0.24298 -0.21384 -0.20246 -0.16262 -0.06709 -0.05795 -0.00983 0.03874 0.05369 0.07646 0.08616 0.09212 0.09407 0.10534 0.11029 0.11318 0.12896 0.13414 0.14037 0.14313 0.14911 0.15747 0.16059 0.16761 0.17991 0.18185 0.19289 0.19665 0.20179 0.20629 0.22309 0.23306 0.24692 0.25417 0.25858 0.26540 0.26874 0.27292 0.28700 0.29052 0.29236 0.30691 0.32147 0.32487 0.33126 0.33164 0.34522 0.35196 0.35942 0.36506 0.37267 0.37561 0.38439 0.39241 0.39726 0.39972 0.40964 0.41398 0.41797 0.43894 0.45332 0.46686 0.47838 0.48926 0.49837 0.53564 0.55851 0.56721 0.58088 0.58983 0.61123 0.61378 0.62913 0.63464 0.63697 0.65846 0.66802 0.68288 0.69225 0.73108 0.78958 0.83327 0.85393 0.87705 0.88103 0.89952 0.91109 0.93469 0.94081 0.94752 0.97647 0.98356 0.99674 1.03267 1.04165 1.05194 1.07132 1.08965 1.11606 1.12143 1.13860 1.14902 1.19949 1.21139 1.24328 1.28088 1.29278 1.33325 1.36597 1.43823 1.48984 1.50266 1.55150 22.30160 22.36757 22.50567 22.50615 22.58128 22.58560 22.62593 22.62796 22.63126 22.70082 22.71525 31.47517 31.51233 31.52198 31.54245 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 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.381756 -0.187292 -0.052515 -0.003366 -0.041952 0.297163 -0.715841 -0.673568 -0.353351 -0.413142 0.430898 -0.306435 -0.419548 -0.159639 -0.361408 0.209885 0.283378 0.237411 0.202111 0.222029 0.206804 0.211022 0.240516 0.255392 0.263091 0.294308 0.241528 0.231681 0.242596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C C C C C -0.098378 -0.187292 -0.052515 -0.003366 0.167933 0.297163 -0.054289 -0.015226 -0.097960 -0.150051 0.430898 -0.012127 -0.178021 0.072043 -0.118811 0.00000 1.56818191e+00 1.89996796e-02 8.34111830e-02 2.66482971e+02 3.99601082e+00 1.35173846e+02 -4.65574320e+00 -6.14038586e+00 7.72743632e+01 0.0007 0.0007 0.0009 3.1255 5.2792 14.5807 35.4822 38.1436 79.3945 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 35.1791 37.7144 79.3059 88.1233 95.8382 172.7470 210.6057 211.1607 246.2545 262.0560 301.7016 318.1325 363.5015 375.3555 402.8576 428.8130 454.3111 508.6780 528.2609 599.5860 608.4783 640.1291 698.1715 707.8528 717.9264 741.8356 803.0257 815.9207 837.5694 888.8190 919.5971 923.0225 932.6285 939.6773 956.3509 983.7616 993.8489 1007.5002 1017.8447 1046.2747 1105.9657 1132.5573 1150.7355 1173.1709 1181.2190 1202.6411 1228.2198 1256.2752 1308.3937 1320.6875 1329.8299 1336.8199 1367.4438 1377.3353 1379.0552 1395.1381 1397.0064 1422.4531 1460.3956 1465.7485 1466.9663 1480.7268 1486.3218 1492.1015 1554.9833 1587.0028 1618.7143 2974.4802 2976.3873 2980.2057 3069.1245 3077.6399 3082.9296 3096.4429 3135.1863 3138.2969 3160.8495 3189.1418 3226.0905 3244.2633 3560.6587 4.2163 3.6279 3.4606 3.7836 4.5808 3.5985 1.2477 2.2548 1.4232 2.2850 1.2055 5.1764 2.9132 3.2023 3.2700 4.6425 2.6387 4.3751 3.9463 2.1160 7.7826 3.9281 5.8418 2.2318 1.9340 4.5875 1.4090 1.5995 2.5856 1.4282 1.2560 7.0353 1.4369 1.5073 2.1854 4.3596 1.3459 2.8416 3.1939 2.2413 1.5165 2.1854 1.8245 2.3892 1.8060 1.5531 2.5441 1.6572 1.6059 6.7845 1.4267 1.3412 3.5070 2.2047 1.2263 3.0750 1.2574 2.3490 1.4442 1.0672 1.0527 1.2824 1.1069 2.0016 6.3170 6.1187 6.8636 1.0589 1.0469 1.0509 1.0981 1.0987 1.0999 1.1001 1.0879 1.0908 1.0955 1.0966 1.0965 1.0985 1.0766 0.0031 0.0030 0.0128 0.0173 0.0248 0.0633 0.0326 0.0592 0.0508 0.0925 0.0647 0.3087 0.2268 0.2658 0.3127 0.5030 0.3209 0.6670 0.6488 0.4482 1.6977 0.9483 1.6777 0.6589 0.5873 1.4875 0.5353 0.6274 1.0687 0.6647 0.6258 3.5315 0.7364 0.7842 1.1776 2.4859 0.7833 1.6994 1.9496 1.4456 1.0929 1.6516 1.4235 1.9374 1.4846 1.3235 2.2612 1.5410 1.6197 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