Gaussian 09 GINC-KIMIK2076 CBGUSER 000211621 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31881.inp" -scrdir="/scratch/" chk=000211621.chk nprocshared=4 mem=3GB #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 000211621 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 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 7 9 8 10 15 16 16 28 29 16 30 31 7 8 17 18 19 20 21 22 10 12 13 12 14 15 23 14 24 25 26 27 1.4576 1.3751 1.4504 1.3915 1.4686 1.3069 1.4395 1.021 1.016 1.4307 1.0147 1.0169 1.5234 1.5312 1.1072 1.1113 1.1053 1.1057 1.1028 1.1067 1.4129 1.4046 1.3995 1.3992 1.4036 1.5129 1.0888 1.395 1.09 1.091 1.1154 1.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 15 16 16 28 16 16 30 7 7 7 8 8 17 1 1 1 6 6 19 2 2 2 6 6 21 1 1 10 2 2 9 12 12 14 9 9 11 10 10 14 11 11 13 3 3 3 11 11 26 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 9 10 16 28 29 29 30 31 31 8 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 12 12 9 13 13 14 15 15 11 23 23 14 24 24 13 25 25 11 26 27 26 27 27 4 5 5 117.8239 115.8363 123.3214 112.7484 113.8693 109.7942 115.937 115.028 110.4535 111.6649 110.418 108.8063 110.0311 110.2868 105.4437 110.5569 108.4841 100.3054 112.8919 112.9849 110.8372 112.4994 108.6821 100.1451 112.0858 112.6174 110.1588 126.6722 113.4306 119.8955 123.1789 116.4498 120.0837 120.2752 119.6834 120.0396 119.592 118.7623 121.6444 119.7679 119.0882 121.1405 120.3839 119.5471 120.069 115.1151 110.3627 105.0722 111.1834 108.7289 105.7656 117.7025 128.964 113.3138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 7 7 10 10 10 8 8 16 16 16 15 15 28 28 29 29 30 30 31 31 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 1 1 12 12 1 1 10 10 2 2 9 9 14 14 15 15 12 12 15 15 12 12 12 14 14 14 10 10 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 9 9 8 8 8 10 10 15 15 15 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 6 19 20 10 12 6 21 22 9 13 11 26 27 4 5 3 5 3 5 3 4 3 4 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 2 13 2 13 11 23 11 23 14 24 14 24 9 23 9 23 13 25 13 25 3 26 27 3 26 27 11 25 11 25 61.6897 -62.6022 -178.8335 -2.3103 178.1761 61.5199 -63.2068 -178.6791 -67.5593 118.6085 53.6165 -73.2297 173.1865 -172.9933 8.7396 -4.1764 174.3564 -130.1274 48.4054 -155.431 26.2397 -24.4396 157.231 -87.1411 34.5878 161.3524 150.0969 -88.1741 38.5905 34.8234 156.5524 -76.683 18.3539 141.1897 -93.9241 141.3364 -95.8278 29.0584 -102.7541 20.0817 144.9679 7.1662 -179.2166 -173.3485 0.2687 179.5015 -0.0929 -0.0485 -179.6429 173.5432 -5.7911 -0.4915 -179.8259 0.0526 179.635 -179.4616 0.1208 -0.2782 179.7396 179.2342 -0.7479 -130.6631 -4.2356 111.8095 49.8215 176.249 -67.7059 0.497 -179.521 179.8173 -0.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7233 LenP2D= 24046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.75D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00199 0.00794 0.00948 0.01025 0.01152 0.01478 0.01689 0.01952 0.01986 0.02028 0.02066 0.02088 0.02100 0.02113 0.02128 0.02246 0.02600 0.03053 0.03559 0.03794 0.04757 0.04864 0.05596 0.05668 0.05736 0.06793 0.07125 0.08188 0.08707 0.11684 0.11912 0.12117 0.12386 0.12874 0.14532 0.15465 0.15931 0.15976 0.16003 0.16013 0.16056 0.16212 0.17774 0.20153 0.21854 0.22741 0.23084 0.23529 0.24622 0.24789 0.24839 0.25135 0.25983 0.28371 0.29012 0.30667 0.31464 0.32064 0.32451 0.32904 0.32990 0.33092 0.33214 0.33405 0.34702 0.34797 0.34866 0.35062 0.35849 0.37569 0.39146 0.39866 0.41187 0.41652 0.43497 0.43862 0.44480 0.44901 0.45042 0.45389 0.45691 0.45788 0.46553 0.47823 0.50300 0.68450 RFO step: Lambda=-2.49944153D-08. 1 2 0.00052993 0.00000018 0.00000052 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.80800 2.65716 2.79366 2.69066 2.79781 2.48839 2.65325 1.92470 1.92462 2.65526 1.92622 1.92531 2.90617 2.92600 2.09214 2.08954 2.08933 2.08235 2.09489 2.08452 2.69132 2.67819 2.66937 2.67117 2.68215 2.90175 2.07262 2.66222 2.06981 2.06814 2.10690 2.09204 2.09207 2.03090 2.07836 1.99767 2.09484 2.05757 2.08120 2.05754 2.02558 1.95209 1.91614 1.88687 1.90068 1.94316 1.86275 1.95635 1.90777 1.79247 1.94802 1.94140 1.91152 1.96481 1.91424 1.80017 1.93838 1.94077 1.90009 2.20203 2.00451 2.07652 2.14158 2.05285 2.08319 2.07342 2.10207 2.10762 2.12378 2.04924 2.11016 2.11621 2.04983 2.11690 2.09323 2.08260 2.10725 2.02409 1.94621 1.84872 1.89311 1.89434 1.84838 2.06810 2.22661 1.98847 0.85386 -1.31543 2.93922 0.15952 -2.99988 0.96153 -1.20606 3.05500 -1.20389 2.05167 1.06579 -1.11235 -3.11520 -3.09076 0.05433 -0.03638 3.10218 -2.63546 0.50310 -2.79458 0.35038 -0.17688 2.96808 -1.52202 0.62471 2.76542 2.64921 -1.48725 0.65346 0.62339 2.77011 -1.37236 0.48850 2.64271 -1.52164 2.60940 -1.51958 0.59926 -1.62460 0.52961 2.64845 0.09508 3.12080 -3.02804 -0.00232 -3.12104 0.02450 0.00412 -3.13352 3.02788 -0.09019 -0.00369 -3.12176 0.00008 3.13759 -3.12759 0.00992 -0.00609 3.12015 3.12153 -0.03541 -2.44471 -0.23955 1.76105 0.71108 2.91624 -1.36634 0.00798 -3.11804 3.12514 -0.00088 -0.00003 -0.00002 -0.00001 0.00000 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0.00022 -0.00004 -0.00008 0.00037 0.00041 0.00043 0.00002 -0.00008 -0.00041 -0.00052 -0.00033 0.00027 0.00043 0.00036 0.00022 0.00057 0.00044 0.00049 0.00064 0.00013 0.00028 0.00018 0.00018 0.00010 -0.00001 -0.00001 -0.00009 0.00014 0.00014 0.00006 -0.00043 -0.00046 -0.00048 -0.00029 -0.00032 -0.00034 -0.00045 -0.00048 -0.00051 -0.00018 -0.00007 -0.00014 -0.00003 0.00009 0.00006 0.00006 0.00003 0.00009 0.00004 -0.00001 -0.00006 -0.00004 -0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00027 0.00036 0.00021 0.00023 0.00032 0.00017 0.00003 0.00001 0.00008 0.00006 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00014 0.00009 0.00009 -0.00002 0.00002 -0.00010 -0.00001 -0.00012 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00011 -0.00004 0.00007 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0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00009 -0.00012 0.00015 0.00005 -0.00004 -0.00003 -0.00006 -0.00008 -0.00025 0.00002 0.00001 0.00008 0.00012 -0.00009 -0.00015 0.00013 -0.00004 0.00011 -0.00009 -0.00001 -0.00009 -0.00012 0.00006 0.00009 -0.00003 0.00005 -0.00004 -0.00009 0.00007 0.00002 -0.00014 0.00014 0.00003 0.00003 0.00004 -0.00007 -0.00005 0.00000 0.00005 -0.00005 0.00005 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00016 -0.00003 0.00007 -0.00001 -0.00022 0.00002 -0.00001 -0.00001 -0.00076 -0.00071 -0.00065 0.00086 0.00079 0.00033 0.00041 0.00039 -0.00039 -0.00056 -0.00031 -0.00054 -0.00035 0.00039 0.00034 0.00057 0.00062 0.00061 0.00065 0.00113 0.00107 0.00027 0.00022 0.00025 0.00023 0.00004 0.00008 0.00006 -0.00013 0.00021 0.00019 0.00000 -0.00005 -0.00008 -0.00012 0.00006 0.00002 -0.00001 -0.00011 -0.00014 -0.00018 -0.00027 -0.00009 -0.00021 -0.00002 0.00013 0.00013 0.00006 0.00006 0.00013 0.00011 -0.00002 -0.00004 -0.00006 -0.00006 -0.00007 -0.00007 0.00001 0.00001 0.00002 0.00003 -0.00013 0.00014 -0.00008 -0.00015 0.00013 -0.00009 0.00003 0.00003 0.00005 0.00005 2.80791 2.65710 2.79359 2.69062 2.79774 2.48844 2.65323 1.92470 1.92463 2.65530 1.92624 1.92532 2.90613 2.92603 2.09214 2.08957 2.08934 2.08237 2.09490 2.08452 2.69129 2.67823 2.66940 2.67114 2.68215 2.90170 2.07261 2.66220 2.06980 2.06814 2.10696 2.09207 2.09216 2.03078 2.07851 1.99772 2.09479 2.05755 2.08114 2.05747 2.02533 1.95211 1.91615 1.88695 1.90081 1.94307 1.86260 1.95648 1.90774 1.79258 1.94793 1.94139 1.91143 1.96469 1.91429 1.80025 1.93835 1.94083 1.90005 2.20194 2.00458 2.07654 2.14144 2.05299 2.08322 2.07345 2.10211 2.10755 2.12373 2.04924 2.11021 2.11616 2.04987 2.11691 2.09325 2.08255 2.10728 2.02408 1.94637 1.84869 1.89318 1.89434 1.84816 2.06812 2.22660 1.98846 0.85310 -1.31614 2.93857 0.16037 -2.99909 0.96186 -1.20565 3.05539 -1.20428 2.05111 1.06548 -1.11289 -3.11555 -3.09036 0.05467 -0.03581 3.10280 -2.63486 0.50375 -2.79346 0.35145 -0.17660 2.96830 -1.52177 0.62494 2.76547 2.64928 -1.48719 0.65333 0.62360 2.77031 -1.37235 0.48845 2.64263 -1.52176 2.60946 -1.51956 0.59925 -1.62471 0.52947 2.64827 0.09481 3.12071 -3.02825 -0.00234 -3.12091 0.02463 0.00419 -3.13346 3.02802 -0.09007 -0.00372 -3.12180 0.00002 3.13753 -3.12766 0.00985 -0.00608 3.12016 3.12156 -0.03539 -2.44484 -0.23941 1.76098 0.71094 2.91637 -1.36643 0.00801 -3.11801 3.12519 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001757 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.667069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 7 9 8 10 15 16 16 28 29 16 30 31 7 8 17 18 19 20 21 22 10 12 13 12 14 15 23 14 24 25 26 27 1.4859 1.4061 1.4783 1.4238 1.4805 1.3168 1.404 1.0185 1.0185 1.4051 1.0193 1.0188 1.5379 1.5484 1.1071 1.1057 1.1056 1.1019 1.1086 1.1031 1.4242 1.4172 1.4126 1.4135 1.4193 1.5355 1.0968 1.4088 1.0953 1.0944 1.1149 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 15 16 16 28 16 16 30 7 7 7 8 8 17 1 1 1 6 6 19 2 2 2 6 6 21 1 1 10 2 2 9 12 12 14 9 9 11 10 10 14 11 11 13 3 3 3 11 11 26 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 9 10 16 28 29 29 30 31 31 8 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 12 12 9 13 13 14 15 15 11 23 23 14 24 24 13 25 25 11 26 27 26 27 27 4 5 5 119.8667 116.3621 119.0813 114.4581 120.0253 117.8902 119.2437 117.8886 116.0571 111.8468 109.7867 108.1095 108.9012 111.3347 106.7279 112.0906 109.3072 102.7011 111.6131 111.2342 109.5219 112.5752 109.6777 103.142 111.061 111.198 108.8669 126.1669 114.8499 118.9756 122.7037 117.6198 119.358 118.798 120.4395 120.7576 121.6838 117.4128 120.903 121.2498 117.4465 121.2897 119.9332 119.3244 120.7365 115.9716 111.5097 105.924 108.467 108.5378 105.9041 118.4935 127.5753 113.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 9 7 7 10 10 10 8 8 16 16 16 15 15 28 28 29 29 30 30 31 31 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 1 1 12 12 1 1 10 10 2 2 9 9 14 14 15 15 12 12 15 15 12 12 12 14 14 14 10 10 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 9 9 8 8 8 10 10 15 15 15 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 6 19 20 10 12 6 21 22 9 13 11 26 27 4 5 3 5 3 5 3 4 3 4 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 2 13 2 13 11 23 11 23 14 24 14 24 9 23 9 23 13 25 13 25 3 26 27 3 26 27 11 25 11 48.9227 -75.3685 168.4049 9.1396 -171.8807 55.0916 -69.1024 175.0386 -68.9779 117.552 61.0654 -63.7331 -178.4879 -177.0874 3.1131 -2.0844 177.7417 -151.0008 28.8253 -160.1178 20.0751 -10.1343 170.0585 -87.2052 35.7931 158.4471 151.7884 -85.2133 37.4407 35.7175 158.7158 -78.6302 27.9891 151.4162 -87.1833 149.5075 -87.0654 34.3351 -93.0828 30.3443 151.7447 5.4477 178.8088 -173.494 -0.1328 -178.8223 1.4039 0.2362 -179.5376 173.4849 -5.1673 -0.2116 -178.8637 0.0045 179.7705 -179.1975 0.5685 -0.3488 178.7717 178.8506 -2.0289 -140.0717 -13.7255 100.9009 40.7421 167.0883 -78.2853 0.4571 -178.6507 179.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999663 0.000000 5.923748 6.429983 0.000000 7.349202 7.467531 2.351446 0.000000 5.305757 5.996841 2.471201 2.397748 0.000000 2.450400 2.479483 7.724458 9.157958 7.362440 0.000000 1.457553 2.685858 7.196414 8.462453 6.434844 1.523374 0.000000 3.233590 1.450395 7.482128 8.750844 7.228127 1.531175 2.527334 0.000000 1.375054 2.466698 4.825972 6.283707 4.482230 2.967758 2.426147 3.121897 0.000000 2.491565 1.391496 5.114089 6.362484 4.902232 2.977274 2.903827 2.408109 1.412946 0.000000 3.622671 4.185385 2.516276 4.359847 3.173579 5.234572 4.845671 5.070973 2.423111 2.799765 0.000000 2.323695 3.730836 3.654604 5.358455 3.619936 4.259451 3.670932 4.445319 1.404572 2.438759 1.399175 0.000000 3.737912 2.372685 4.373017 5.549221 4.584854 4.265510 4.301512 3.441918 2.436681 1.399495 2.428300 2.814542 0.000000 4.169769 3.656627 3.036243 4.477522 3.743286 5.235862 5.095993 4.664471 2.800403 2.417276 1.403551 2.430591 1.395007 0.000000 4.839354 5.697667 1.468563 3.738834 3.020809 6.628741 6.178436 6.556230 3.808779 4.312644 1.512918 2.518563 3.812121 2.526832 0.000000 6.024904 6.457945 1.306948 1.439455 1.430738 7.927876 7.217388 7.659691 4.994529 5.253306 3.048881 3.971600 4.596666 3.459604 2.444076 0.000000 3.355226 3.336569 8.826363 10.235070 8.394384 1.107164 2.173315 2.175240 4.046060 4.039634 6.337552 5.326721 5.309609 6.329125 7.718391 9.010484 0.000000 2.518051 3.099577 7.506518 9.173810 7.444521 1.111339 2.155755 2.181643 2.969322 3.194051 4.996540 4.032556 4.353896 5.128803 6.280736 7.880242 1.765274 0.000000 2.089878 2.416900 7.256081 8.234910 6.217709 2.202778 1.105272 2.649406 2.721384 2.895048 5.044649 4.000464 4.232238 5.135723 6.422489 7.098692 2.742201 3.074468 0.000000 1.980813 3.783712 7.875515 9.162857 7.007040 2.204241 1.105688 3.486897 3.253387 3.957942 5.597366 4.300311 5.344194 6.027394 6.809671 7.880629 2.437984 2.646005 1.820330 0.000000 3.849505 2.084313 7.488094 8.903902 7.590022 2.197795 3.405021 1.102754 3.519184 2.699741 5.097299 4.667148 3.402371 4.570519 6.523962 7.827192 2.783489 2.358833 3.685266 4.327763 0.000000 4.076305 1.973288 8.353072 9.436003 7.931959 2.207397 3.097127 1.106687 4.058714 3.248632 6.017274 5.418887 4.185110 5.502891 7.522176 8.427245 2.392664 3.059346 2.935481 3.950287 1.811625 0.000000 2.494253 4.611126 3.944590 5.693175 3.799918 4.708230 3.950428 5.186119 2.151777 3.417769 2.177569 1.088832 3.903160 3.427453 2.747095 4.259597 5.694969 4.390203 4.399000 4.317652 5.460089 6.163568 0.000000 4.633679 2.568354 5.071046 5.996685 5.327132 4.728299 4.958423 3.597204 3.418794 2.151679 3.422946 3.904395 1.089950 2.169480 4.694766 5.247879 5.677275 4.916060 4.772225 6.047635 3.436127 4.129814 4.992916 0.000000 5.259852 4.528157 2.814335 4.080116 3.977492 6.241533 6.169236 5.545104 3.891357 3.407663 2.161129 3.414822 2.159035 1.090994 2.722949 3.330360 7.320752 6.115912 6.167314 7.114515 5.340770 6.323814 4.326822 2.505324 0.000000 4.784038 6.203940 2.130912 4.214298 3.149839 6.810844 6.211278 6.978332 4.018217 4.832096 2.180061 2.616078 4.607439 3.454991 1.115414 2.873309 7.860518 6.414708 6.535710 6.677523 7.032550 7.970242 2.375728 5.579412 3.804275 0.000000 5.439060 6.159962 2.066622 4.399944 4.088800 6.984701 6.747360 6.873813 4.393126 4.786370 2.153190 3.185714 4.168053 2.873864 1.121478 3.294699 8.059600 6.498075 7.098244 7.395157 6.664582 7.880719 3.425445 4.953197 2.856073 1.783708 0.000000 7.984518 8.019469 2.452523 1.021032 3.292093 9.712920 9.130078 9.256019 6.851797 6.875228 4.721834 5.866388 5.929375 4.761895 3.918490 2.061841 10.807025 9.649994 8.966509 9.861368 9.297854 9.974959 6.218085 6.311820 4.170191 4.473826 4.336920 0.000000 7.856069 8.162432 3.103343 1.016045 2.609580 9.791562 8.974081 9.464457 6.900490 7.085287 5.108216 5.960324 6.386104 5.358539 4.434573 2.070755 10.849636 9.840697 8.708967 9.599407 9.695218 10.127890 6.166044 6.868561 5.050004 4.708279 5.160690 1.666578 0.000000 5.723724 6.121836 3.289784 2.527959 1.014721 7.671775 6.695213 7.442223 4.935103 5.192957 3.912392 4.303410 4.877946 4.233653 3.952201 2.084863 8.667005 7.889465 6.312816 7.286662 7.883121 8.028376 4.569590 5.487548 4.426975 4.154952 4.998560 3.531297 2.576028 0.000000 4.290492 5.172403 2.715556 3.278851 1.016921 6.386503 5.439693 6.340462 3.513347 4.062382 2.531381 2.702012 3.953990 3.248873 2.746556 2.076585 7.412284 6.465322 5.276598 6.004777 6.740133 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85937 0.94369 0.89258 1.07418 1.15553 1.22281 0.23663 0.32891 0.40026 1.13227 0.85942 0.93850 0.90603 0.95629 1.35295 1.14578 0.13742 0.47439 0.38076 1.15964 0.83054 0.86981 0.71269 0.97086 1.06285 0.92123 0.19908 0.28561 0.08002 1.15930 0.83109 0.83861 0.76743 0.96357 0.97820 1.14911 0.23416 0.19671 0.48992 1.15924 0.83116 0.83406 0.75241 1.03509 1.03693 1.03693 0.31057 0.33336 0.27164 1.17425 0.81425 0.72786 0.60700 0.91111 0.86745 0.90963 0.20522 0.07672 0.15519 1.17439 0.81415 0.74810 0.62209 0.74198 0.92573 0.92630 0.06163 0.13431 0.17869 1.17442 0.81413 0.74890 0.59038 0.73287 0.94167 0.91482 0.07639 0.16004 0.16517 1.17437 0.81389 0.77380 0.27678 0.87434 0.79898 0.89756 0.00098 0.06310 0.07337 1.17431 0.81396 0.76161 0.30603 0.82542 0.91619 0.84067 0.02500 0.05932 0.08221 1.17437 0.81395 0.75656 0.37738 0.88025 0.86990 0.85033 -0.03888 -0.11790 -0.01826 1.17429 0.81398 0.74288 0.57720 0.88497 0.89852 0.86998 0.18912 0.21894 0.25510 1.17436 0.81399 0.75114 0.55791 0.89258 0.87043 0.86933 0.06713 0.16331 0.20688 1.17432 0.81404 0.74764 0.54091 0.89819 0.88749 0.85475 0.12150 0.19114 0.11533 1.17428 0.81418 0.72706 0.70777 0.82217 0.95235 0.88206 0.10990 0.28407 0.14512 1.17452 0.81451 0.78322 0.24672 0.82788 0.82167 0.84716 0.08513 0.15594 0.08778 0.50996 0.25616 0.50776 0.25011 0.51186 0.25103 0.51513 0.26387 0.51763 0.26430 0.51606 0.25891 0.51432 0.20980 0.51392 0.23203 0.51528 0.22479 0.51160 0.27547 0.50817 0.26587 0.49461 0.19849 0.50410 0.21399 0.50026 0.19850 0.49597 0.17294 2.5914 1.4422 0.8008 3.0719 -73.2890 -93.2705 -97.7956 -2.1052 -5.8366 1.5327 14.8294 -5.1521 -9.6772 -2.1052 -5.8366 1.5327 41.2157 -11.0741 5.7255 25.6998 22.8207 38.5458 12.3514 3.1447 17.2831 -3.1589 -3696.3066 -713.0094 -575.5009 -237.5972 -258.6804 -243.9165 34.1758 -75.9306 48.5875 -873.1989 -918.8806 -203.7133 30.0824 -47.4526 -127.6767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025963 0.000000 6.098151 6.569760 0.000000 7.527166 7.637081 2.338654 0.000000 5.500614 6.149599 2.442301 2.355021 0.000000 2.508355 2.518025 7.805274 9.302812 7.552338 0.000000 1.485932 2.772371 7.431658 8.768410 6.775394 1.537877 0.000000 3.303412 1.478343 7.628525 8.928247 7.412545 1.548373 2.556314 0.000000 1.406107 2.499370 4.954584 6.417742 4.613737 2.979340 2.503215 3.189519 0.000000 2.523691 1.423838 5.216865 6.481526 4.998951 2.983472 2.996055 2.466204 1.424186 0.000000 3.702604 4.267948 2.557548 4.374388 3.123681 5.253235 4.967477 5.178860 2.472042 2.849921 0.000000 2.379202 3.770828 3.762290 5.446946 3.694750 4.262907 3.756598 4.519305 1.417236 2.447947 1.413523 0.000000 3.778994 2.426424 4.413736 5.600535 4.580460 4.263774 4.404519 3.512245 2.448725 1.412571 2.448402 2.803296 0.000000 4.242548 3.731086 3.044007 4.474557 3.668452 5.245065 5.220678 4.758240 2.841877 2.458606 1.419333 2.438335 1.408784 0.000000 4.934348 5.803227 1.480536 3.702645 2.899594 6.656245 6.309278 6.683970 3.875471 4.385344 1.535541 2.560317 3.860974 2.569350 0.000000 6.231354 6.635749 1.316800 1.404040 1.405101 8.087812 7.531873 7.852675 5.153585 5.386539 3.081198 4.092400 4.652427 3.462416 2.412701 0.000000 3.408374 3.398221 8.903289 10.404532 8.622856 1.107111 2.177955 2.175719 4.061072 4.058442 6.348323 5.325482 5.316212 6.336102 7.729768 9.188252 0.000000 2.570231 3.068667 7.430499 9.144870 7.479669 1.105738 2.155194 2.205876 2.892723 3.094185 4.886860 3.934407 4.222363 4.999877 6.179967 7.878764 1.775684 0.000000 2.125275 2.576516 7.681361 8.750965 6.744439 2.200014 1.105627 2.661301 2.905863 3.112818 5.322311 4.212208 4.487422 5.424877 6.714659 7.608395 2.710170 3.068059 0.000000 2.035253 3.867303 8.131037 9.517674 7.422517 2.192452 1.101930 3.490314 3.332818 4.043287 5.715322 4.393895 5.437307 6.144149 6.935447 8.239867 2.405264 2.633509 1.803028 0.000000 4.020818 2.125585 7.678267 9.095804 7.796078 2.204553 3.470840 1.108568 3.677137 2.817228 5.290996 4.837442 3.519251 4.727289 6.742335 8.048931 2.714985 2.410378 3.734199 4.349685 0.000000 4.069793 2.035639 8.538848 9.671692 8.144349 2.202142 3.049420 1.103081 4.102882 3.329893 6.142997 5.479223 4.319698 5.646308 7.667616 8.660651 2.385960 3.082995 2.836489 3.872421 1.799047 0.000000 2.531362 4.646930 4.074512 5.798091 3.905694 4.709038 4.008752 5.256004 2.154711 3.427750 2.189392 1.096784 3.899702 3.442696 2.781256 4.400793 5.686027 4.312678 4.563431 4.390476 5.636025 6.200905 0.000000 4.664458 2.595645 5.102895 6.040315 5.306695 4.716998 5.048965 3.641336 3.426337 2.149718 3.450384 3.898126 1.095297 2.187955 4.754638 5.289262 5.677827 4.783780 5.004585 6.128676 3.496605 4.270201 4.994263 0.000000 5.336027 4.604317 2.762616 4.004780 3.822741 6.250223 6.297600 5.640516 3.936144 3.451025 2.175717 3.428993 2.181374 1.094411 2.765146 3.252139 7.324942 5.984003 6.465234 7.234203 5.491569 6.483960 4.349324 2.536990 0.000000 4.833260 6.251265 2.155344 4.111658 2.928767 6.830529 6.292623 7.079291 4.036659 4.853076 2.164607 2.623877 4.607248 3.457792 1.114922 2.782335 7.867238 6.348383 6.738823 6.767192 7.253748 8.058492 2.389838 5.589503 3.815041 0.000000 5.439095 6.255402 2.077725 4.415794 3.971670 6.910899 6.762976 6.966683 4.391861 4.844579 2.159718 3.138413 4.260798 2.983145 1.107059 3.283937 7.948537 6.285013 7.291785 7.364988 6.866967 8.005385 3.325790 5.089126 3.037270 1.773440 0.000000 8.170678 8.179181 2.464982 1.018506 3.260039 9.832694 9.418568 9.418828 6.993148 6.993441 4.769140 5.976604 5.985190 4.779427 3.941900 2.047638 10.939532 9.597437 9.463922 10.189175 9.476559 10.199021 6.351399 6.355557 4.122407 4.465555 4.426920 0.000000 8.011838 8.212590 3.219166 1.018467 2.571193 9.900054 9.242914 9.551317 6.999120 7.117449 5.133360 6.063902 6.335029 5.298639 4.493509 2.107051 10.989311 9.809645 9.148836 9.952165 9.805251 10.241725 6.331605 6.773096 4.914017 4.727161 5.281222 1.745021 0.000000 5.934498 6.345773 3.308877 2.531319 1.019311 7.935240 7.092620 7.696402 5.103138 5.354627 3.914933 4.397611 4.954623 4.235971 3.877906 2.100636 8.982797 7.992627 6.903776 7.760980 8.151411 8.319131 4.666138 5.554828 4.354431 3.937633 4.945247 3.536823 2.435757 0.000000 4.516751 5.449507 2.693913 3.277620 1.018829 6.651984 5.827472 6.636833 3.708723 4.273357 2.514545 2.789698 4.084487 3.287479 2.590768 2.086038 7.709977 6.570399 5.857370 6.437228 7.070463 7.397138 2.951113 4.943792 3.723678 2.485196 3.696337 4.101599 3.584150 1.728978 0.000000 1.3511791 0.2470441 0.2350344 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= 184 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7198 LenP2D= 23864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.605345376898 -741.643754556916 -0.038409180017 -741.807215978751 -0.163461421836 -741.179615143682 0.627600835070 -741.805431595700 -0.625816452018 -741.878855578845 -0.073423983145 -741.879221146218 -0.000365567373 -741.879293193852 -0.000072047635 -741.879307826185 -0.000014632333 -741.879129490640 0.000178335545 -741.879129477858 0.000000012782 -741.879129906843 -0.000000428986 -741.879130089978 -0.000000183134 -741.879130108851 -0.000000018873 -741.879130109688 -0.000000000837 -741.879130109844 -0.000000000157 -741.879130109839 0.000000000005 -741.879130110 17 7.388855218376e+02 -3.925433577397e+03 1.347792389440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01952526e+00 5.67394672e-01 3.15068822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 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 1 -0.000696042 0.009986028 -0.005946326 0.001654927 0.003104333 0.014410975 -0.006293348 -0.004775024 0.004666645 0.006709768 0.007572692 -0.010446080 -0.001588861 -0.016450420 -0.001400486 0.011267015 -0.000220083 -0.010377305 0.004434197 0.014936241 -0.003102132 0.010361538 -0.003922826 0.014565386 -0.008344434 -0.002968622 -0.004761664 -0.007145411 -0.001471314 -0.000573779 -0.008323973 0.004084636 -0.009634675 -0.000857978 -0.005091843 0.003259877 -0.003449926 -0.002718939 -0.000341036 -0.005489563 -0.010910004 0.003886185 -0.006273454 -0.007498847 -0.011151213 -0.006932871 0.001937590 0.005558133 -0.000322575 0.000192468 0.001629402 -0.001247298 0.003696970 0.002115558 0.004593756 0.001518070 0.000241231 0.006117998 -0.002035721 0.005545547 0.003911122 -0.002683428 -0.001464311 0.005467912 -0.001752029 -0.006153863 -0.000259577 0.002936108 -0.002685710 0.002122010 -0.000541065 0.002707659 -0.002459607 -0.001323664 0.000058028 0.002835273 -0.000169437 0.002104573 0.000141039 0.007065615 0.003136164 0.005910520 -0.006066304 -0.002196814 -0.003823002 0.010158801 0.007136065 -0.006830210 0.001559818 0.008193005 0.004811054 0.001850197 -0.008979038 0.016450420 0.006042868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.891158740369 -741.891185908594 -0.000027168225 -741.891185347313 0.000000561281 -741.891186223050 -0.000000875737 -741.891186271041 -0.000000047991 -741.891186280051 -0.000000009010 -741.891186280528 -0.000000000477 -741.891186280544 -0.000000000016 -741.891186280541 0.000000000004 -741.891186281 9 7.383306964897e+02 -3.900394732282e+03 1.335765137903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94440 0.90255 1.02920 1.14356 1.25472 0.23017 0.34412 0.43027 1.13234 0.85939 0.94186 0.91550 0.94153 1.34766 1.13592 0.15468 0.47910 0.38760 1.15968 0.83051 0.87030 0.72937 0.95336 1.05682 0.93172 0.18977 0.30316 0.09275 1.15912 0.83133 0.82264 0.73982 1.00182 1.00181 1.13532 0.27286 0.23430 0.43809 1.15911 0.83134 0.82267 0.72842 1.06758 1.03506 1.03881 0.35911 0.30896 0.27960 1.17427 0.81426 0.72744 0.61631 0.91179 0.86336 0.90128 0.21877 0.08169 0.14907 1.17443 0.81418 0.74742 0.62149 0.70419 0.92204 0.94999 0.05814 0.12286 0.18119 1.17446 0.81414 0.74726 0.60487 0.72857 0.94170 0.89973 0.08018 0.17322 0.14406 1.17443 0.81393 0.77097 0.31768 0.86445 0.78777 0.88829 0.00194 0.05577 0.06649 1.17438 0.81398 0.75974 0.34426 0.81417 0.91105 0.82674 0.02780 0.04550 0.08344 1.17443 0.81397 0.75579 0.40213 0.87165 0.85945 0.84278 -0.03363 -0.10651 -0.00656 1.17431 0.81401 0.74181 0.58587 0.87935 0.89367 0.86490 0.18249 0.21887 0.24846 1.17438 0.81402 0.75104 0.56255 0.88632 0.86369 0.86692 0.06441 0.16091 0.20663 1.17435 0.81406 0.74794 0.55559 0.89249 0.88127 0.84822 0.12114 0.19481 0.12666 1.17429 0.81419 0.72700 0.69806 0.81900 0.94337 0.88685 0.10918 0.28635 0.15996 1.17449 0.81452 0.78554 0.19451 0.83152 0.82545 0.85507 0.05744 0.15334 0.07968 0.50983 0.26185 0.50983 0.24312 0.51236 0.25728 0.51616 0.26612 0.51481 0.27043 0.51669 0.26032 0.51145 0.22661 0.51182 0.24167 0.51274 0.22751 0.51290 0.28577 0.51308 0.24546 0.48971 0.18905 0.49674 0.21279 0.49541 0.20501 0.49084 0.16153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 H -0.270686 -0.295572 -0.117443 -0.637106 -0.630657 -0.458243 -0.295938 -0.308191 0.258278 0.198934 0.426500 -0.603741 -0.350888 -0.356547 -0.618267 0.228452 0.228316 0.247044 0.230364 0.217717 0.214765 0.222996 0.261943 0.246507 0.259749 0.201334 0.241461 0.321244 0.290465 0.299577 0.347630 0.00000 7.74921536e-01 6.71623895e-01 5.16282708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9697 1.7071 1.3123 2.9182 -67.8228 -93.9606 -96.9604 -3.7587 -10.9812 0.2899 18.4251 -7.7127 -10.7124 -3.7587 -10.9812 0.2899 40.2254 -9.8805 6.9849 22.8379 27.2322 62.6519 5.5171 3.1895 16.8551 -1.3569 -3808.2712 -711.0728 -578.7205 -250.7360 -409.6957 -296.0395 42.1671 -121.2732 57.9976 -887.4606 -913.7412 -204.3974 22.3440 -56.4253 -140.8685 0 -741.8911863 6.412E-9 1.5E-5 13.6986253,-5.7341958,-7.9644295,-2.7945006,-8.1642373,0.2155 C01 [X(C11H15N3O2)] 0.7749215 0.6716239 0.5162827 @ 0.000014329 -0.000006654 0.000055544 0.000016137 0.000035054 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-0.000003627 0.000009779 -0.000002342 0.000020638 0.000005339 0.000013170 0.000006680 0.000006734 0.000011822 206.13659999999993 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000211621 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32625.inp" -scrdir="/scratch/" chk=000211621-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211621 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 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000141 0.000052 0.074830 0.030955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.4076967070 190 444 190 59 59 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025964 0.000000 6.098151 6.569760 0.000000 7.527167 7.637082 2.338654 0.000000 5.500614 6.149599 2.442301 2.355021 0.000000 2.508355 2.518025 7.805274 9.302812 7.552338 0.000000 1.485932 2.772372 7.431658 8.768410 6.775394 1.537877 0.000000 3.303411 1.478343 7.628524 8.928248 7.412544 1.548373 2.556314 0.000000 1.406107 2.499370 4.954583 6.417742 4.613736 2.979340 2.503215 3.189519 0.000000 2.523691 1.423839 5.216864 6.481526 4.998951 2.983473 2.996055 2.466204 1.424185 0.000000 3.702604 4.267949 2.557548 4.374388 3.123681 5.253235 4.967477 5.178860 2.472042 2.849920 0.000000 2.379202 3.770829 3.762290 5.446947 3.694751 4.262907 3.756598 4.519305 1.417236 2.447947 1.413523 0.000000 3.778994 2.426424 4.413736 5.600536 4.580460 4.263774 4.404518 3.512245 2.448725 1.412571 2.448402 2.803296 0.000000 4.242548 3.731086 3.044006 4.474558 3.668452 5.245065 5.220677 4.758240 2.841877 2.458605 1.419334 2.438336 1.408784 0.000000 4.934348 5.803227 1.480536 3.702646 2.899594 6.656245 6.309278 6.683969 3.875471 4.385343 1.535541 2.560317 3.860974 2.569351 0.000000 6.231354 6.635749 1.316800 1.404041 1.405100 8.087812 7.531872 7.852675 5.153585 5.386538 3.081197 4.092400 4.652427 3.462416 2.412701 0.000000 3.408374 3.398221 8.903289 10.404532 8.622855 1.107111 2.177954 2.175719 4.061072 4.058442 6.348323 5.325482 5.316211 6.336102 7.729768 9.188251 0.000000 2.570231 3.068667 7.430499 9.144870 7.479669 1.105738 2.155194 2.205875 2.892723 3.094185 4.886860 3.934407 4.222362 4.999876 6.179967 7.878763 1.775684 0.000000 2.125275 2.576517 7.681361 8.750966 6.744439 2.200014 1.105628 2.661301 2.905864 3.112818 5.322312 4.212209 4.487422 5.424877 6.714660 7.608395 2.710170 3.068059 0.000000 2.035253 3.867304 8.131037 9.517675 7.422517 2.192452 1.101930 3.490314 3.332818 4.043288 5.715322 4.393895 5.437307 6.144149 6.935447 8.239867 2.405264 2.633509 1.803028 0.000000 4.020819 2.125585 7.678267 9.095804 7.796078 2.204553 3.470841 1.108568 3.677137 2.817228 5.290996 4.837442 3.519250 4.727288 6.742335 8.048931 2.714985 2.410378 3.734199 4.349685 0.000000 4.069792 2.035639 8.538848 9.671692 8.144349 2.202142 3.049419 1.103081 4.102881 3.329893 6.142997 5.479223 4.319698 5.646308 7.667616 8.660651 2.385960 3.082995 2.836488 3.872421 1.799048 0.000000 2.531363 4.646931 4.074512 5.798091 3.905694 4.709039 4.008753 5.256004 2.154712 3.427751 2.189392 1.096785 3.899703 3.442696 2.781256 4.400792 5.686027 4.312679 4.563432 4.390477 5.636025 6.200906 0.000000 4.664457 2.595645 5.102894 6.040315 5.306695 4.716998 5.048965 3.641336 3.426336 2.149717 3.450383 3.898125 1.095296 2.187954 4.754638 5.289262 5.677827 4.783779 5.004585 6.128676 3.496604 4.270201 4.994263 0.000000 5.336027 4.604317 2.762615 4.004780 3.822740 6.250223 6.297600 5.640516 3.936144 3.451025 2.175717 3.428993 2.181375 1.094411 2.765146 3.252139 7.324942 5.984002 6.465235 7.234203 5.491569 6.483959 4.349324 2.536990 0.000000 4.833260 6.251265 2.155345 4.111659 2.928768 6.830529 6.292622 7.079291 4.036658 4.853075 2.164606 2.623876 4.607248 3.457792 1.114922 2.782335 7.867238 6.348383 6.738823 6.767192 7.253748 8.058491 2.389838 5.589502 3.815041 0.000000 5.439095 6.255402 2.077726 4.415794 3.971670 6.910899 6.762976 6.966683 4.391861 4.844579 2.159719 3.138413 4.260798 2.983145 1.107059 3.283937 7.948536 6.285013 7.291785 7.364988 6.866967 8.005384 3.325789 5.089125 3.037270 1.773439 0.000000 8.170678 8.179181 2.464982 1.018506 3.260039 9.832694 9.418568 9.418828 6.993148 6.993441 4.769140 5.976604 5.985190 4.779427 3.941900 2.047638 10.939532 9.597437 9.463923 10.189176 9.476558 10.199021 6.351399 6.355557 4.122406 4.465556 4.426921 0.000000 8.011838 8.212590 3.219166 1.018467 2.571193 9.900054 9.242914 9.551316 6.999120 7.117448 5.133360 6.063902 6.335029 5.298639 4.493510 2.107051 10.989310 9.809645 9.148836 9.952166 9.805251 10.241724 6.331605 6.773096 4.914016 4.727162 5.281223 1.745022 0.000000 5.934497 6.345773 3.308877 2.531320 1.019311 7.935240 7.092620 7.696402 5.103138 5.354627 3.914933 4.397611 4.954623 4.235972 3.877906 2.100636 8.982796 7.992626 6.903776 7.760980 8.151411 8.319131 4.666138 5.554827 4.354431 3.937633 4.945248 3.536824 2.435757 0.000000 4.516751 5.449508 2.693913 3.277620 1.018829 6.651984 5.827472 6.636833 3.708723 4.273357 2.514544 2.789697 4.084487 3.287479 2.590768 2.086037 7.709977 6.570399 5.857371 6.437228 7.070463 7.397138 2.951112 4.943792 3.723678 2.485196 3.696336 4.101599 3.584151 1.728979 0.000000 C11H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:6,14,13,8,7,12,15,11,10,9,16,4,5,3,2,1/E:(12,13)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,14.2/rA:31OON2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s1;s2s9;;s9s11;s10;s11s13;s3s11;s3s4s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3511790 0.2470441 0.2350344 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= 8001 NPrTT= 40851 LenC2= 7198 LenP2D= 23864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.625084677908 -741.653909569196 -0.028824891288 -741.814074339666 -0.160164770470 -741.227715518050 0.586358821616 -741.826602291160 -0.598886773110 -741.890486207461 -0.063883916300 -741.891046314771 -0.000560107310 -741.891112201150 -0.000065886379 -741.891132008566 -0.000019807416 -741.891230472285 -0.000098463719 -741.891230384221 0.000000088063 -741.891230740379 -0.000000356157 -741.891230783032 -0.000000042653 -741.891230800510 -0.000000017478 -741.891230801569 -0.000000001059 -741.891230801592 -0.000000000024 -741.891230801582 0.000000000010 -741.891230802 17 7.383304122168e+02 -3.900394154619e+03 1.335764814894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 2.96D+02 7.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 6.81D+01 1.99D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 2.66D-01 6.92D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.24D-04 9.11D-04. 57 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.44D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 1.69D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 6.99D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.137 9.261 129.172 -7.310 0.360 111.026 309.502 23.954 258.748 -30.643 2.388 209.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.200S 2017-11-19T11:21:36.000+01:00 -18.78657 -18.77677 -14.00116 -13.99414 -13.94454 -9.98521 -9.96186 -9.95735 -9.95594 -9.95301 -9.91385 -9.91074 -9.90669 -9.90017 -9.89775 -9.89116 -0.96696 -0.94398 -0.87961 -0.78692 -0.78163 -0.76589 -0.72199 -0.68388 -0.66791 -0.63326 -0.60315 -0.55632 -0.54356 -0.53563 -0.51661 -0.48047 -0.47429 -0.45865 -0.44728 -0.44501 -0.42272 -0.41378 -0.40601 -0.39931 -0.38212 -0.37673 -0.36926 -0.36315 -0.35703 -0.34506 -0.33406 -0.32218 -0.31687 -0.30754 -0.28909 -0.27485 -0.26461 -0.23249 -0.21311 -0.20728 -0.18113 -0.17897 -0.16791 -0.03105 -0.02511 0.02250 0.03800 0.04835 0.05671 0.08527 0.09733 0.10087 0.10724 0.11265 0.11758 0.12245 0.12906 0.13566 0.14369 0.15221 0.15433 0.16255 0.16492 0.17948 0.18019 0.19344 0.20052 0.21361 0.21672 0.23005 0.23034 0.23928 0.25598 0.26425 0.26671 0.27197 0.27619 0.29064 0.29921 0.30416 0.31011 0.31980 0.32626 0.32772 0.34689 0.35017 0.35906 0.36495 0.36998 0.38414 0.38795 0.40025 0.40265 0.40886 0.41758 0.42421 0.43622 0.43905 0.44726 0.45307 0.45983 0.47777 0.48549 0.49537 0.50884 0.53129 0.54030 0.55864 0.55993 0.58681 0.58968 0.61890 0.63429 0.64867 0.65552 0.67879 0.69069 0.72228 0.73866 0.76852 0.77549 0.82274 0.83731 0.86184 0.87161 0.87898 0.89345 0.91266 0.91635 0.92868 0.93841 0.95021 0.96497 0.97110 0.97720 0.99378 1.02723 1.04147 1.05327 1.06137 1.09654 1.11530 1.12292 1.12764 1.13123 1.16347 1.18669 1.20031 1.24101 1.26636 1.35630 1.39010 1.39846 1.43779 1.47570 1.50070 1.74939 1.82017 22.30331 22.41964 22.46386 22.54549 22.55916 22.59910 22.62556 22.64172 22.65996 22.71779 22.79390 31.44291 31.50206 31.57724 41.56083 41.57783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 H -0.270688 -0.295600 -0.117428 -0.637116 -0.630641 -0.458102 -0.296028 -0.308190 0.258223 0.199077 0.426374 -0.603706 -0.350992 -0.356500 -0.618219 0.228461 0.228283 0.247020 0.230378 0.217727 0.214744 0.222993 0.261961 0.246499 0.259756 0.201329 0.241475 0.321243 0.290465 0.299574 0.347629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.270688 -0.295600 -0.117428 -0.025408 0.016562 0.017201 0.152077 0.129547 0.258223 0.199077 0.426374 -0.341746 -0.104493 -0.096744 -0.175415 0.228461 0.00000 -8.84259587e-01 -1.32029187e-01 7.20107749e-01 2.04136661e+02 9.26114569e+00 1.29171842e+02 -7.30978705e+00 3.60070474e-01 1.11025617e+02 -2.5782 -0.0003 0.0002 0.0005 5.0505 10.1289 23.9761 45.5286 62.0387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9025 45.5040 62.0376 67.0022 97.9216 154.5461 179.2827 201.3724 228.5588 259.9174 277.7600 298.4594 330.6129 350.0604 393.3339 408.7029 417.1526 455.1174 469.9208 508.5831 521.4073 545.8018 566.2638 585.4804 605.9788 650.1586 686.3394 691.6213 721.3435 737.9289 801.3390 824.0644 840.5922 860.0833 876.7851 885.5435 937.1920 951.3581 958.1246 993.6471 1011.9178 1032.6291 1034.5323 1066.8501 1087.3105 1098.3793 1141.2025 1169.2750 1176.3916 1205.5548 1224.5209 1235.1340 1244.1019 1254.1480 1265.2095 1322.4221 1341.2460 1355.1765 1361.3027 1380.0835 1404.7567 1416.0378 1453.5945 1465.3535 1469.7982 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0.9380 1.1059 1.8237 1.5419 1.2910 1.4318 0.8395 0.6888 0.9649 1.2928 0.7264 1.1326 1.4577 1.3276 0.7878 1.3040 1.2050 1.0266 1.3943 1.5233 2.0532 1.6180 1.1994 1.3815 1.4208 0.9927 1.1231 1.3724 2.0979 1.5274 1.2446 1.3482 1.4982 1.3391 2.2136 2.6950 3.3777 4.8397 1.3426 1.6124 1.3944 1.4092 2.8569 11.1241 1.9614 9.8738 2.2902 3.7924 5.3362 5.5640 5.6381 5.7904 5.6933 6.0350 6.1615 6.2273 6.2929 6.3322 6.4767 7.6353 7.6822 8.6774 8.8000 1.8434 5.0198 6.5516 1.6695 2.1991 9.2718 22.5843 6.6890 16.8302 6.3243 1.5494 54.6450 5.8121 4.2020 9.4926 57.2000 3.5449 0.9189 2.8084 206.2220 106.1125 191.9213 8.1751 13.9961 18.5669 20.9223 64.8328 4.5348 1.9182 11.7746 8.5386 47.2719 6.0491 12.8126 15.5679 5.1322 26.9509 25.7876 2.8287 2.1431 20.3931 14.6899 74.1435 6.9520 33.4701 8.4348 10.5971 2.2253 30.8414 15.0745 8.0174 21.7288 137.8083 89.5293 13.8404 13.2350 5.4922 1.0508 65.6977 4.4344 41.9688 126.9719 18.5758 49.7425 12.6469 8.1064 110.2990 24.4232 85.1508 25.1137 160.9177 427.5286 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