Gaussian 09 GINC-KIMIK2020 CBGUSER 000259115 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.1645999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13634.inp" -scrdir="/scratch/" chk=000259115.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 000259115 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 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 12 14 14 15 15 16 16 17 17 18 8 9 12 11 12 11 26 27 6 13 7 13 7 29 10 19 20 11 13 14 15 21 16 22 17 23 18 24 18 25 28 1.4748 1.4211 1.3883 1.4006 1.3639 1.3902 1.0132 1.0132 1.3653 1.3771 1.296 1.4352 1.3618 1.0166 1.5118 1.1216 1.1165 1.4286 1.4234 1.4029 1.4011 1.0822 1.3971 1.0879 1.3982 1.0922 1.3991 1.0889 1.398 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 11 11 11 26 6 7 4 4 7 5 1 1 1 10 10 19 1 1 11 8 8 14 2 2 3 1 1 2 4 4 5 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 3 3 4 5 6 6 6 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 16 16 16 17 17 17 18 18 18 9 12 12 12 26 27 27 13 13 7 29 29 6 10 19 20 19 20 20 11 13 13 14 15 15 3 9 9 2 21 21 5 9 9 16 22 22 17 23 23 18 24 24 18 25 25 17 28 28 127.0676 125.422 107.3804 105.9688 115.8716 116.6199 114.1064 104.0184 107.7433 111.8745 122.3286 125.7969 108.263 111.4843 109.4442 108.9317 110.9995 110.2841 105.5056 105.0393 126.6334 128.3262 120.1649 119.904 119.9259 121.6771 109.9708 128.1085 111.6242 124.2695 124.1026 108.1002 125.5088 126.39 119.9292 120.3286 119.7412 119.8911 120.1965 119.912 120.1504 119.8745 119.9751 120.2034 119.7502 120.0463 119.8997 120.0156 120.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 11 11 26 26 27 27 13 13 6 6 13 7 7 4 29 1 1 19 19 20 20 1 1 13 13 1 1 11 11 8 8 15 15 8 8 14 14 10 10 22 22 10 10 23 23 14 14 24 24 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 12 12 11 11 11 11 6 6 13 13 7 13 13 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 19 20 10 19 20 11 13 11 13 2 21 2 21 3 9 1 21 2 9 2 9 7 29 5 9 6 4 9 5 5 14 15 14 15 14 15 2 3 2 3 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 28 17 28 16 28 16 28 87.5499 -35.6362 -150.5212 -87.773 149.0409 34.1559 -177.2819 3.078 -1.2745 179.0855 177.0428 -3.6381 0.952 -179.7288 174.1168 -0.6448 -0.1947 -179.5151 19.0977 -167.1632 157.7584 -28.5024 -0.2459 179.6806 0.1343 -179.5247 -0.1703 0.0208 179.676 0.2706 -179.6528 70.4176 -110.4118 -167.2874 11.8832 -50.7263 128.4443 1.197 -173.136 -179.1712 6.4958 -169.8616 10.5411 10.5816 -169.0158 179.1042 -1.2591 -0.0662 179.5705 -178.9771 1.2625 0.1955 -179.5649 -0.0999 179.8276 -179.7387 0.1888 -0.1594 179.9689 179.6017 -0.27 0.1364 -179.9518 -179.791 0.1207 -0.0065 -179.9181 179.8649 -0.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 8515 NPrTT= 44367 LenC2= 7751 LenP2D= 25888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00705 0.00895 0.01232 0.01483 0.01652 0.01672 0.01740 0.01770 0.01784 0.01835 0.01958 0.02022 0.02089 0.02090 0.02105 0.02108 0.02112 0.02114 0.02117 0.02836 0.04126 0.05218 0.06198 0.06319 0.06893 0.10261 0.13422 0.15374 0.15962 0.15997 0.16000 0.16000 0.16009 0.16015 0.16029 0.16036 0.21992 0.21998 0.22221 0.22871 0.23541 0.24627 0.24912 0.24933 0.25051 0.25347 0.26533 0.30453 0.31618 0.32030 0.32777 0.34613 0.34849 0.34920 0.34963 0.35051 0.35162 0.35698 0.35984 0.38711 0.40070 0.41329 0.41658 0.41817 0.42647 0.44594 0.44957 0.45366 0.45429 0.45517 0.45808 0.45995 0.46214 0.46465 0.48225 0.49395 0.50741 0.53610 0.60879 0.62594 RFO step: Lambda=-6.49776732D-07. 1 2 3 0.00177062 0.00000160 0.00000000 0.00000088 0.00000043 0.00000043 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 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 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 2.80108 2.68352 2.60913 2.63975 2.56000 2.59642 1.91967 1.92616 2.59848 2.62396 2.55909 2.67158 2.60782 1.92536 2.88998 2.08095 2.08987 2.68855 2.69835 2.68001 2.67611 2.05612 2.66722 2.07401 2.67226 2.06996 2.67460 2.07078 2.67066 2.07073 2.07090 2.22438 2.19338 1.85868 1.82914 2.07557 2.08186 2.12574 1.76328 1.87286 2.00947 2.14189 2.13181 1.83326 1.98480 1.89033 1.85083 1.92064 1.92264 1.89131 1.83212 2.22938 2.21918 2.10458 2.09876 2.07965 2.13688 1.93069 2.21550 1.97412 2.13623 2.17281 1.94590 2.12651 2.21048 2.10399 2.09167 2.08750 2.10072 2.08070 2.10152 2.09513 2.09325 2.09480 2.09794 2.09008 2.09516 2.08892 2.09608 2.09818 1.36879 -0.77212 -2.79903 -1.63120 2.51108 0.48417 -3.02262 0.19130 -0.00088 -3.07016 3.02907 -0.11996 0.00460 3.13876 3.13207 0.00553 -0.00627 -3.14024 -0.01670 3.10726 3.12971 -0.02952 -0.00119 -3.13688 -0.00124 -3.11798 -0.00365 0.00322 3.11850 0.00317 3.13890 1.12787 -2.03546 -3.03116 0.08869 -0.94689 2.17296 -0.00291 -3.12860 3.06693 -0.05876 -3.12587 0.04454 0.10341 -3.00936 3.11798 -0.03147 -0.00210 3.13163 -3.11398 0.05150 0.00618 -3.11152 -0.00356 3.14067 -3.13732 0.00692 -0.00462 -3.14078 3.11280 -0.02336 0.00516 -3.13870 -3.13908 0.00025 -0.00109 -3.14042 3.13505 -0.00428 -0.00008 -0.00008 0.00003 -0.00004 0.00003 0.00006 0.00005 0.00003 -0.00030 0.00023 0.00016 -0.00009 -0.00027 0.00000 0.00003 -0.00001 0.00001 -0.00006 0.00004 0.00003 0.00000 -0.00001 0.00006 -0.00002 0.00006 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00005 -0.00001 0.00011 -0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00014 0.00000 0.00014 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00008 0.00000 0.00006 0.00027 0.00008 0.00005 -0.00078 0.00048 0.00041 -0.00045 -0.00056 -0.00001 -0.00003 0.00005 0.00001 -0.00021 0.00006 0.00000 -0.00003 -0.00005 0.00004 -0.00008 0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00016 -0.00009 0.00007 0.00005 0.00005 0.00031 -0.00036 -0.00001 0.00005 0.00039 -0.00037 -0.00001 -0.00019 -0.00007 0.00000 0.00015 0.00019 0.00023 -0.00053 0.00004 0.00000 0.00001 -0.00016 0.00007 0.00009 -0.00016 0.00001 0.00016 -0.00017 0.00025 -0.00008 -0.00023 -0.00021 0.00044 -0.00006 0.00009 -0.00003 -0.00007 0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00286 0.00267 0.00321 0.00129 0.00110 0.00164 -0.00099 -0.00172 0.00033 -0.00040 0.00110 0.00115 -0.00020 -0.00016 0.00022 0.00024 -0.00002 -0.00007 -0.00032 -0.00034 0.00017 0.00015 0.00019 0.00017 -0.00031 -0.00043 -0.00019 0.00033 0.00045 0.00000 0.00002 0.00191 0.00229 0.00200 0.00238 0.00161 0.00199 -0.00036 -0.00034 0.00037 0.00039 -0.00042 -0.00055 -0.00131 -0.00144 0.00030 0.00034 -0.00007 -0.00003 -0.00034 -0.00034 0.00003 0.00004 0.00008 0.00001 0.00004 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00007 0.00000 -0.00004 -0.00003 -0.00007 -0.00014 -0.00007 0.00002 -0.00008 0.00000 -0.00011 0.00001 -0.00004 -0.00010 0.00020 0.00033 -0.00012 -0.00005 0.00002 0.00012 -0.00005 0.00004 0.00004 0.00010 0.00002 0.00000 0.00000 0.00006 0.00001 0.00007 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00008 0.00024 -0.00013 -0.00015 0.00000 0.00002 -0.00001 0.00010 0.00007 0.00004 0.00007 -0.00011 -0.00009 0.00017 -0.00007 0.00015 -0.00017 0.00002 -0.00010 0.00003 -0.00019 0.00018 0.00014 -0.00010 -0.00004 -0.00014 0.00008 0.00007 0.00017 -0.00008 -0.00010 -0.00012 -0.00003 0.00015 -0.00001 -0.00002 0.00003 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00021 -0.00005 0.00002 -0.00045 -0.00028 -0.00021 -0.00087 -0.00119 -0.00065 -0.00096 0.00078 0.00045 0.00059 0.00026 -0.00005 -0.00017 -0.00026 0.00008 0.00086 0.00100 -0.00142 -0.00128 -0.00056 -0.00046 0.00074 0.00076 0.00032 -0.00070 -0.00073 0.00016 0.00007 -0.00306 -0.00347 -0.00316 -0.00358 -0.00338 -0.00379 0.00052 0.00039 0.00081 0.00069 0.00078 0.00081 0.00040 0.00044 -0.00038 -0.00045 0.00003 -0.00004 0.00044 0.00050 0.00003 0.00009 -0.00010 -0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00008 -0.00007 0.00012 0.00010 0.00005 0.00003 -0.00006 -0.00004 -0.00007 -0.00005 -0.00015 -0.00017 0.00010 -0.00007 0.00007 0.00015 0.00009 0.00001 -0.00088 0.00069 0.00074 -0.00057 -0.00061 0.00001 0.00008 0.00000 0.00005 -0.00017 0.00016 0.00001 -0.00003 -0.00005 0.00010 -0.00007 0.00008 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00008 0.00015 -0.00006 -0.00010 0.00005 0.00033 -0.00038 0.00009 0.00012 0.00043 -0.00030 -0.00013 -0.00028 0.00010 -0.00007 0.00029 0.00002 0.00026 -0.00063 0.00007 -0.00018 0.00019 -0.00002 -0.00003 0.00005 -0.00031 0.00008 0.00022 0.00000 0.00017 -0.00017 -0.00034 -0.00024 0.00059 -0.00007 0.00007 0.00000 0.00000 0.00007 -0.00007 0.00005 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00265 0.00262 0.00323 0.00085 0.00082 0.00143 -0.00186 -0.00291 -0.00032 -0.00137 0.00189 0.00161 0.00039 0.00011 0.00017 0.00006 -0.00028 0.00001 0.00053 0.00066 -0.00125 -0.00113 -0.00036 -0.00029 0.00043 0.00033 0.00012 -0.00036 -0.00028 0.00016 0.00008 -0.00115 -0.00118 -0.00116 -0.00119 -0.00177 -0.00180 0.00016 0.00005 0.00118 0.00107 0.00036 0.00026 -0.00090 -0.00100 -0.00008 -0.00011 -0.00005 -0.00008 0.00009 0.00017 0.00006 0.00013 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00007 -0.00004 0.00008 0.00010 0.00008 0.00010 -0.00007 -0.00008 -0.00010 -0.00012 2.80093 2.68335 2.60923 2.63968 2.56006 2.59658 1.91976 1.92617 2.59760 2.62465 2.55983 2.67101 2.60721 1.92537 2.89006 2.08096 2.08992 2.68837 2.69851 2.68002 2.67608 2.05607 2.66733 2.07394 2.67234 2.06994 2.67458 2.07080 2.67070 2.07074 2.07090 2.22447 2.19353 1.85862 1.82904 2.07562 2.08219 2.12536 1.76337 1.87297 2.00989 2.14159 2.13169 1.83298 1.98489 1.89025 1.85112 1.92066 1.92290 1.89068 1.83219 2.22919 2.21936 2.10456 2.09873 2.07969 2.13657 1.93078 2.21573 1.97412 2.13640 2.17264 1.94555 2.12626 2.21107 2.10392 2.09174 2.08750 2.10072 2.08076 2.10146 2.09519 2.09324 2.09475 2.09793 2.09013 2.09512 2.08890 2.09611 2.09817 1.37144 -0.76950 -2.79579 -1.63036 2.51189 0.48560 -3.02448 0.18839 -0.00120 -3.07152 3.03096 -0.11835 0.00499 3.13886 3.13224 0.00560 -0.00655 -3.14023 -0.01617 3.10792 3.12846 -0.03064 -0.00155 -3.13717 -0.00081 -3.11765 -0.00353 0.00285 3.11822 0.00333 3.13899 1.12672 -2.03664 -3.03233 0.08750 -0.94866 2.17116 -0.00274 -3.12854 3.06811 -0.05769 -3.12551 0.04480 0.10251 -3.01036 3.11790 -0.03158 -0.00215 3.13155 -3.11388 0.05167 0.00625 -3.11139 -0.00359 3.14065 -3.13731 0.00693 -0.00462 -3.14074 3.11272 -0.02340 0.00524 -3.13860 -3.13900 0.00035 -0.00116 -3.14050 3.13495 -0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000052 0.005942 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.994520e-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 R31 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 12 14 14 15 15 16 16 17 17 18 8 9 12 11 12 11 26 27 6 13 7 13 7 29 10 19 20 11 13 14 15 21 16 22 17 23 18 24 18 25 28 1.4823 1.4201 1.3807 1.3969 1.3547 1.374 1.0158 1.0193 1.3751 1.3885 1.3542 1.4137 1.38 1.0189 1.5293 1.1012 1.1059 1.4227 1.4279 1.4182 1.4161 1.0881 1.4114 1.0975 1.4141 1.0954 1.4153 1.0958 1.4133 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 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 8 8 9 11 11 11 26 6 7 4 4 7 5 1 1 1 10 10 19 1 1 11 8 8 14 2 2 3 1 1 2 4 4 5 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 3 3 4 5 6 6 6 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 16 16 16 17 17 17 18 18 18 9 12 12 12 26 27 27 13 13 7 29 29 6 10 19 20 19 20 20 11 13 13 14 15 15 3 9 9 2 21 21 5 9 9 16 22 22 17 23 23 18 24 24 18 25 25 17 28 28 127.4478 125.6714 106.4947 104.802 118.9215 119.282 121.7959 101.0287 107.3068 115.1341 122.7211 122.1439 105.0382 113.7206 108.3077 106.0447 110.0447 110.1593 108.3642 104.9729 127.7339 127.1495 120.5836 120.25 119.1549 122.4342 110.6205 126.9389 113.1087 122.3969 124.4929 111.4917 121.8398 126.6511 120.5499 119.8437 119.6049 120.3622 119.215 120.4085 120.0423 119.9343 120.0232 120.2028 119.7526 120.0438 119.6865 120.0966 120.2167 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 11 11 26 26 27 27 13 13 6 6 13 7 7 4 29 1 1 19 19 20 20 1 1 13 13 1 1 11 11 8 8 15 15 8 8 14 14 10 10 22 22 10 10 23 23 14 14 24 24 15 15 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 12 12 11 11 11 11 6 6 13 13 7 13 13 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 19 20 10 19 20 11 13 11 13 2 21 2 21 3 9 1 21 2 9 2 9 7 29 5 9 6 4 9 5 5 14 15 14 15 14 15 2 3 2 3 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 28 17 28 16 28 16 78.4256 -44.2393 -160.3724 -93.4611 143.874 27.7409 -173.1832 10.9604 -0.0506 -175.907 173.5529 -6.8731 0.2634 179.8374 179.4544 0.3171 -0.359 -179.9226 -0.9568 178.0331 179.319 -1.6912 -0.068 -179.7299 -0.071 -178.6471 -0.2092 0.1844 178.6768 0.1817 179.8458 64.6223 -116.6234 -173.6727 5.0816 -54.2531 124.5013 -0.1665 -179.2555 175.7222 -3.3668 -179.0992 2.5522 5.925 -172.4237 178.6474 -1.8029 -0.1205 179.4293 -178.4178 2.951 0.3542 -178.277 -0.2041 179.9472 -179.7549 0.3964 -0.2646 -179.9532 178.3502 -1.3384 0.2955 -179.8341 -179.856 0.0144 -0.0625 -179.9328 179.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1645999999999 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276584 0.000000 3.621077 2.437043 0.000000 3.808764 4.462337 3.122620 0.000000 3.130013 4.848473 4.588081 2.276888 0.000000 4.683401 5.709794 4.468789 1.365339 2.154076 0.000000 4.372682 5.890580 5.172179 2.259207 1.295960 1.361773 0.000000 1.474777 3.692385 5.027601 4.524458 3.071659 5.047302 4.346568 0.000000 1.421141 2.317160 2.534769 2.489890 2.551442 3.548401 3.580319 2.592529 0.000000 2.468508 4.431291 5.736027 4.999693 3.607315 5.425653 4.720524 1.511772 3.384073 0.000000 2.261461 1.400554 1.390214 3.116069 3.888929 4.410210 4.763779 3.703819 1.428613 4.449110 0.000000 1.388252 1.363857 3.533334 4.735110 4.462491 5.799268 5.663793 2.544698 2.263968 3.340865 2.207415 0.000000 2.541615 3.701540 3.171853 1.377097 1.435191 2.161352 2.207473 3.160216 1.423412 3.779550 2.566932 3.646424 0.000000 3.136671 4.569201 6.223888 6.011265 4.916763 6.591498 6.020984 2.526826 4.183614 1.402863 4.922531 3.472599 4.853792 0.000000 3.476451 5.488974 6.353335 4.923033 3.356843 5.026322 4.191946 2.521997 3.991306 1.401086 5.212871 4.552974 3.890722 2.427384 0.000000 4.419617 5.707502 7.209946 6.815394 5.790086 7.294617 6.740588 3.809981 5.289786 2.423939 6.000165 4.742384 5.798856 1.397059 2.798873 0.000000 4.667531 6.467240 7.323948 5.882712 4.545791 5.924248 5.178645 3.807219 5.141227 2.422914 6.241962 5.581459 5.024483 2.797744 1.398190 2.421199 0.000000 5.052616 6.563294 7.711808 6.761630 5.638888 7.005035 6.383475 4.311414 5.698639 2.799744 6.587743 5.662098 5.873634 2.423414 2.424077 1.399142 1.398033 0.000000 2.129369 4.372277 5.283471 4.218761 2.363627 4.486473 3.589990 1.121597 2.787591 2.181445 4.093397 3.389341 2.883838 3.450007 2.627968 4.597421 4.019404 4.825187 0.000000 2.118940 4.019599 5.688528 5.517826 4.032983 6.054825 5.307210 1.116478 3.426625 2.168468 4.333803 2.719562 4.143134 2.781945 3.301460 4.114429 4.481130 4.807756 1.781580 0.000000 2.188695 2.164810 4.525935 5.789046 5.312369 6.804761 6.561053 2.869682 3.306352 3.543353 3.252650 1.082216 4.645413 3.354118 4.895487 4.618173 5.832729 5.721139 3.839948 2.654265 0.000000 3.072661 4.118464 6.096518 6.400922 5.459248 7.137728 6.647221 2.736817 4.274802 2.166281 4.768171 2.978874 5.210852 1.087876 3.415439 2.154802 3.885597 3.407113 3.810608 2.684814 2.576040 0.000000 3.665668 5.781029 6.328636 4.447920 2.612635 4.309652 3.306141 2.728936 3.933074 2.166830 5.288088 4.929738 3.486597 3.418846 1.092161 3.891014 2.161188 3.412566 2.371554 3.582165 5.409835 4.320998 0.000000 5.163097 6.143668 7.791563 7.700752 6.812404 8.264164 7.777956 4.682333 6.073691 3.410566 6.606796 5.234569 6.711027 2.157091 3.887793 1.088924 3.408086 2.160038 5.559618 4.849272 4.952918 2.479133 4.979928 0.000000 5.537179 7.362081 7.978417 6.182640 4.849441 6.004938 5.230938 4.677514 5.841905 3.408816 6.993860 6.542911 5.488123 3.886888 2.156963 3.408952 1.089145 2.159983 4.694322 5.395717 6.863815 4.974740 2.483275 4.308613 0.000000 4.287506 2.606111 1.013225 4.068094 5.571184 5.416471 6.163952 5.743198 3.385113 6.389354 2.046612 3.899100 4.147918 6.696699 7.093878 7.636963 7.988938 8.237095 6.121102 6.323912 4.769831 6.456129 7.170566 8.101646 8.684668 0.000000 4.075654 3.300697 1.013233 2.495362 4.356090 3.803557 4.706690 5.364982 2.779374 5.953986 2.054665 4.255083 2.959282 6.550904 6.356603 7.435208 7.267426 7.763456 5.489090 6.161090 5.296807 6.579298 6.229836 8.079063 7.802670 1.700554 0.000000 6.108817 7.511450 8.604329 7.616444 6.582876 7.806281 7.222363 5.399945 6.699300 3.888286 7.537077 6.664535 6.825854 3.409267 3.410389 2.160153 2.159891 1.088541 5.892161 5.874137 6.693807 4.304494 4.310640 2.487721 2.489032 9.087852 8.611287 0.000000 5.673477 6.552940 5.051419 2.093368 3.131380 1.016608 2.123067 6.059289 4.483658 6.379851 5.204845 6.744628 3.138092 7.524052 5.888453 8.149481 6.675252 7.773392 5.483970 7.070128 7.768609 8.096149 5.146997 9.108779 6.639143 5.939939 4.255773 8.504622 0.000000 0.5867216 0.3411298 0.2445433 -14.00753 -13.98821 -9.98515 -9.96956 -9.95928 -9.94745 -9.94633 -9.91519 -9.90605 -9.90570 -9.90480 -9.90362 -9.90076 -1.07713 -0.94193 -0.89462 -0.84990 -0.82462 -0.80314 -0.78294 -0.71343 -0.69009 -0.68087 -0.63789 -0.63161 -0.61263 -0.56069 -0.55261 -0.54165 -0.53559 -0.51195 -0.49172 -0.47144 -0.46087 -0.45129 -0.43909 -0.42091 -0.41343 -0.41098 -0.39368 -0.38315 -0.37864 -0.36624 -0.35335 -0.32904 -0.32744 -0.31272 -0.30552 -0.29976 -0.29597 -0.28248 -0.26788 -0.24549 -0.23064 -0.23048 -0.22153 -0.21955 -0.17080 -0.07645 -0.05691 -0.04113 -0.03625 0.00143 0.03481 0.06234 0.07492 0.08472 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15924 0.83097 0.83144 0.71509 1.01272 0.98232 1.07797 0.18744 0.05744 0.30353 1.15980 0.83032 0.88618 0.76210 0.90916 1.08380 0.91552 0.07950 0.26470 0.22767 1.15915 0.83122 0.82940 0.75332 1.03901 1.00169 1.09301 0.31876 0.16327 0.39608 1.15994 0.83008 0.89949 0.81119 1.00873 0.82903 1.01571 0.25741 -0.00495 0.28385 1.16000 0.82992 0.91008 0.80607 1.00913 0.84815 1.00170 0.29555 -0.00314 0.29920 1.15938 0.83088 0.86518 0.68080 1.05523 0.94801 1.04501 0.29444 0.17479 0.29353 1.16020 0.82981 0.93298 0.81070 0.83764 1.09632 0.86062 0.13186 0.19802 0.15748 1.17425 0.81417 0.72422 0.76824 0.84009 0.93556 0.88518 0.10565 0.23406 0.13572 1.17411 0.81426 0.74317 0.27393 0.85083 0.90134 0.90367 -0.00702 -0.05917 0.12797 1.17437 0.81399 0.75867 0.34465 0.85595 0.92746 0.81870 -0.02151 -0.22899 0.05797 1.17437 0.81416 0.76798 0.33016 0.84018 0.87551 0.84082 0.03517 0.13568 0.17156 1.17438 0.81428 0.77812 0.42355 0.89865 0.82611 0.85033 0.14851 0.09959 0.18595 1.17440 0.81389 0.78033 0.38046 0.82789 0.92429 0.81977 0.17171 -0.05104 0.16174 1.17435 0.81403 0.75333 0.53072 0.86926 0.93690 0.82590 0.09224 0.18585 0.17384 1.17437 0.81401 0.75525 0.54825 0.87945 0.93074 0.81617 0.14761 0.14777 0.19669 1.17438 0.81412 0.75609 0.50969 0.87409 0.93063 0.81734 0.13713 0.04841 0.17533 1.17439 0.81411 0.75633 0.51044 0.86440 0.94149 0.81553 0.05668 0.13393 0.16108 1.17439 0.81415 0.75625 0.52178 0.87843 0.91796 0.82352 0.16832 -0.02067 0.20620 0.49955 0.21740 0.50742 0.25969 0.51380 0.22476 0.52081 0.25445 0.51393 0.21333 0.51938 0.25025 0.51914 0.24891 0.49663 0.19102 0.49342 0.17480 0.51926 0.24731 0.48273 0.15756 0.1286 1.4601 1.6750 2.2258 -91.6465 -103.4888 -100.0088 -11.7822 -7.2897 7.6102 6.7349 -5.1075 -1.6274 -11.7822 -7.2897 7.6102 -22.9192 41.9215 -1.5890 -2.5234 28.9013 58.3510 -12.2482 -9.4876 24.2700 4.1230 -3407.6461 -1998.5840 -466.0979 -145.1765 27.5817 -183.0222 92.8253 -14.3524 -18.0798 -732.9701 -608.8934 -374.5398 2.5445 -85.9534 10.4061 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 0 230.1645999999999 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282475 0.000000 3.597310 2.428551 0.000000 3.805235 4.382978 2.938870 0.000000 3.141317 4.840489 4.521735 2.316266 0.000000 4.680686 5.642766 4.307037 1.375058 2.169807 0.000000 4.440569 5.916428 5.108747 2.325322 1.354214 1.379997 0.000000 1.482266 3.700614 5.007368 4.583988 3.127994 5.113105 4.471025 0.000000 1.420060 2.318464 2.502280 2.461483 2.539223 3.514254 3.615093 2.602578 0.000000 2.521844 4.496259 5.662120 5.046635 3.570641 5.460839 4.770684 1.529310 3.371199 0.000000 2.254919 1.396898 1.373968 3.022311 3.863357 4.327557 4.767074 3.703509 1.422719 4.446387 0.000000 1.380692 1.354693 3.499652 4.677288 4.454431 5.751961 5.703027 2.547598 2.244160 3.439928 2.180238 0.000000 2.556831 3.699185 3.111682 1.388541 1.413741 2.132918 2.229719 3.203135 1.427906 3.773979 2.552781 3.636566 0.000000 3.165178 4.590035 6.028101 5.941064 4.822747 6.523185 5.997819 2.560683 4.091479 1.418200 4.829781 3.582694 4.763366 0.000000 3.589684 5.643177 6.387539 5.122888 3.365369 5.191050 4.298883 2.554661 4.079460 1.416137 5.318723 4.704986 3.986080 2.444090 0.000000 4.485033 5.781569 7.017087 6.769530 5.682196 7.235453 6.697867 3.860087 5.225444 2.457298 5.940734 4.902339 5.719266 1.411434 2.825599 0.000000 4.796377 6.652018 7.332466 6.067806 4.513501 6.064932 5.233427 3.856731 5.219276 2.455518 6.348431 5.776176 5.093212 2.821892 1.414100 2.445756 0.000000 5.163600 6.715265 7.618379 6.830088 5.557398 7.037072 6.372498 4.369940 5.711065 2.840869 6.622367 5.861883 5.864323 2.448579 2.451060 1.415339 1.413254 0.000000 2.105989 4.356243 5.291969 4.331232 2.496524 4.613841 3.780858 1.101193 2.814250 2.169298 4.100071 3.343598 2.966991 3.461142 2.628847 4.623853 4.039024 4.856202 0.000000 2.079972 3.961598 5.655422 5.562416 4.132437 6.131100 5.471132 1.105909 3.418719 2.174295 4.297507 2.646022 4.188851 2.831066 3.301147 4.169678 4.502128 4.852996 1.789699 0.000000 2.167936 2.165293 4.508095 5.740139 5.302779 6.765745 6.604423 2.845178 3.286612 3.663569 3.235550 1.088054 4.635756 3.559936 5.041915 4.879478 6.048234 5.985447 3.750941 2.522036 0.000000 3.047554 4.043932 5.817532 6.245187 5.357830 7.007206 6.605604 2.766823 4.118867 2.182883 4.584901 3.027573 5.073031 1.097519 3.440261 2.174220 3.919385 3.440529 3.826013 2.755625 2.774114 0.000000 3.777036 5.942766 6.442601 4.763425 2.714533 4.599795 3.520087 2.746188 4.077145 2.172449 5.443210 5.055937 3.670989 3.434168 1.095374 3.920704 2.183479 3.445389 2.360680 3.561251 5.499743 4.342059 0.000000 5.214203 6.188086 7.533962 7.595148 6.685467 8.153305 7.705378 4.735706 5.975415 3.448286 6.501035 5.387881 6.595695 2.176359 3.921403 1.095810 3.439739 2.180828 5.592158 4.917374 5.238901 2.500456 5.016470 0.000000 5.683914 7.582874 8.047275 6.452425 4.846954 6.226160 5.318572 4.730122 5.963507 3.445525 7.150804 6.752496 5.607231 3.917665 2.176779 3.440180 1.095784 2.179152 4.718049 5.413307 7.080608 5.015155 2.512432 4.347349 0.000000 4.304944 2.630513 1.015847 3.912769 5.527573 5.268314 6.115674 5.766339 3.391818 6.430211 2.066331 3.907296 4.120297 6.646141 7.253667 7.624125 8.163586 8.334314 6.138952 6.303298 4.795650 6.301364 7.376990 8.031572 8.921561 0.000000 4.054489 3.339153 1.019279 2.244184 4.212362 3.556372 4.544929 5.339546 2.738930 5.921901 2.072840 4.249426 2.845902 6.428888 6.437888 7.339148 7.351389 7.765540 5.460213 6.115615 5.308210 6.377116 6.371219 7.932779 7.949786 1.778203 0.000000 6.229835 7.681752 8.507922 7.690612 6.496217 7.838686 7.198417 5.465779 6.718138 3.936740 7.580697 6.882393 6.817885 3.441733 3.444830 2.181669 2.181079 1.095872 5.931213 5.926610 6.984319 4.344833 4.352641 2.513163 2.513398 9.199398 8.623395 0.000000 5.675809 6.486957 4.888654 2.107953 3.143200 1.018859 2.106800 6.129762 4.457759 6.427981 5.127384 6.700232 3.119467 7.464687 6.072521 8.101065 6.842767 7.825171 5.612039 7.149046 7.733057 7.967554 5.454433 9.002726 6.897882 5.781018 4.010549 8.558212 0.000000 0.5828006 0.3373612 0.2441829 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 44367 LenC2= 7747 LenP2D= 25842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -807.709755440920 -807.493846552481 0.215908888439 -807.807034179905 -0.313187627424 -807.904488266549 -0.097454086644 -807.911320425829 -0.006832159279 -807.923501255089 -0.012180829260 -807.925483389147 -0.001982134058 -807.925581439258 -0.000098050112 -807.925613178308 -0.000031739050 -807.925616919525 -0.000003741217 -807.925645995990 -0.000029076465 -807.925645839236 0.000000156754 -807.925646320055 -0.000000480819 -807.925646340568 -0.000000020513 -807.925646391464 -0.000000050896 -807.925646393819 -0.000000002355 -807.925646393917 -0.000000000098 -807.925646393955 -0.000000000038 -807.925646393955 0.000000000000 -807.925646394 19 8.046349373638e+02 -4.371934483814e+03 1.514320202283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06052730e-02 5.74456926e-01 6.58995897e-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 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 -0.002598358 -0.007427773 -0.004162467 0.001546960 0.000432935 -0.002207784 0.011058454 0.002170184 0.004875830 -0.012473020 -0.024642427 0.015800045 0.016731941 -0.038688164 -0.009030306 0.001204858 -0.017559610 0.001441178 -0.004643356 0.059088233 -0.006456777 -0.002412200 0.007492239 -0.016579021 -0.002931003 -0.010224888 0.002750669 -0.005459951 0.000790896 -0.008246912 0.005764665 -0.002268304 -0.007218483 -0.017862833 0.010621704 0.008930163 -0.002410095 0.022087218 -0.001537693 0.000246378 -0.003819343 -0.000061052 -0.003927343 0.007951505 -0.002832539 0.005805861 -0.008441322 0.003750269 0.001859751 0.009836846 0.003140085 0.007856922 0.003228822 0.006342477 0.003090963 -0.009606662 0.008672968 -0.003864023 -0.001056077 0.007235564 0.002872840 -0.000600068 -0.002324860 -0.000749421 -0.005694524 -0.001864885 -0.002112234 0.000021465 -0.001541358 0.003158992 -0.003206137 0.001633738 0.000886214 0.004371026 0.001168985 -0.001521571 -0.009435447 -0.001462700 -0.003911422 0.010475934 -0.001516074 0.003903353 0.001250684 0.002922180 0.000888679 0.002851056 -0.001621238 0.059088233 0.010546222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.937114605815 -807.937648013973 -0.000533408158 -807.937646693847 0.000001320126 -807.937649311559 -0.000002617713 -807.937683531661 -0.000034220101 -807.937682030126 0.000001501535 -807.937684016221 -0.000001986095 -807.937684022867 -0.000000006646 -807.937684103213 -0.000000080347 -807.937684106539 -0.000000003326 -807.937684106696 -0.000000000157 -807.937684106721 -0.000000000025 -807.937684106727 -0.000000000006 -807.937684107 13 8.042614199026e+02 -4.362060958819e+03 1.509704050505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.228014 -0.237574 0.270924 0.225301 0.258765 0.224782 0.264164 0.226237 0.228075 0.321096 0.362697 0.229013 0.354000 0.00000 -2.50847853e-01 4.77718151e-01 4.26541926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6376 1.2142 1.0842 1.7482 -87.4669 -104.6732 -100.6701 -9.7524 -6.1418 7.1986 10.1365 -7.0698 -3.0667 -9.7524 -6.1418 7.1986 -53.5682 35.8872 -10.7253 -1.7901 26.2058 59.2032 -8.0870 -5.4280 18.7253 -0.3179 -3325.9273 -2026.2072 -506.6427 -119.2878 39.0025 -181.8252 52.4951 12.6408 -29.4786 -722.9721 -623.7811 -373.4955 -0.5351 -79.9678 -20.0958 0 -807.9376841 3.546E-9 1.015E-4 7.5362389,-5.2562269,-2.280012,-7.2506712,-4.5663072,5.3519585 C01 [X(C11H11N7)] -0.2508479 0.4777182 0.4265419 @ 0.000034444 0.000108089 0.000015151 -0.000074653 -0.000018928 0.000035364 0.000026388 0.000005457 -0.000065622 -0.000158741 0.000445152 0.000160370 -0.000010049 -0.000133815 0.000063676 0.000221451 -0.000244303 -0.000219069 -0.000263749 0.000093525 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AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259115 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.1645999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14361.inp" -scrdir="/scratch/" chk=000259115-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 000259115 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 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000434 0.000106 0.053128 0.018019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.793536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.1577733047 202 476 202 63 63 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 0 230.1645999999999 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282476 0.000000 3.597311 2.428551 0.000000 3.805235 4.382978 2.938870 0.000000 3.141318 4.840490 4.521736 2.316266 0.000000 4.680686 5.642765 4.307037 1.375058 2.169807 0.000000 4.440569 5.916427 5.108747 2.325322 1.354214 1.379997 0.000000 1.482266 3.700615 5.007369 4.583988 3.127994 5.113105 4.471025 0.000000 1.420061 2.318464 2.502280 2.461482 2.539224 3.514253 3.615093 2.602578 0.000000 2.521845 4.496259 5.662121 5.046635 3.570641 5.460839 4.770684 1.529311 3.371200 0.000000 2.254919 1.396898 1.373968 3.022310 3.863357 4.327556 4.767073 3.703509 1.422718 4.446387 0.000000 1.380692 1.354693 3.499652 4.677288 4.454431 5.751961 5.703027 2.547599 2.244160 3.439928 2.180238 0.000000 2.556832 3.699185 3.111682 1.388540 1.413741 2.132917 2.229719 3.203136 1.427906 3.773979 2.552780 3.636567 0.000000 3.165177 4.590035 6.028101 5.941064 4.822747 6.523185 5.997819 2.560683 4.091480 1.418200 4.829781 3.582694 4.763366 0.000000 3.589685 5.643178 6.387540 5.122888 3.365369 5.191050 4.298883 2.554661 4.079461 1.416137 5.318722 4.704987 3.986080 2.444090 0.000000 4.485033 5.781569 7.017087 6.769530 5.682196 7.235452 6.697866 3.860087 5.225444 2.457297 5.940734 4.902339 5.719266 1.411434 2.825598 0.000000 4.796377 6.652019 7.332467 6.067807 4.513501 6.064932 5.233426 3.856731 5.219276 2.455518 6.348431 5.776176 5.093213 2.821893 1.414100 2.445756 0.000000 5.163600 6.715265 7.618380 6.830088 5.557398 7.037072 6.372498 4.369940 5.711065 2.840869 6.622367 5.861883 5.864324 2.448580 2.451060 1.415338 1.413255 0.000000 2.105989 4.356243 5.291969 4.331232 2.496524 4.613840 3.780857 1.101193 2.814250 2.169298 4.100071 3.343598 2.966992 3.461142 2.628847 4.623852 4.039024 4.856202 0.000000 2.079971 3.961598 5.655422 5.562415 4.132437 6.131099 5.471131 1.105908 3.418719 2.174296 4.297506 2.646022 4.188851 2.831066 3.301148 4.169677 4.502128 4.852996 1.789699 0.000000 2.167935 2.165292 4.508095 5.740138 5.302779 6.765744 6.604422 2.845179 3.286613 3.663569 3.235549 1.088053 4.635756 3.559936 5.041916 4.879478 6.048234 5.985448 3.750941 2.522036 0.000000 3.047553 4.043932 5.817532 6.245187 5.357830 7.007205 6.605603 2.766823 4.118867 2.182883 4.584901 3.027572 5.073032 1.097519 3.440261 2.174220 3.919386 3.440529 3.826013 2.755625 2.774114 0.000000 3.777036 5.942765 6.442602 4.763425 2.714532 4.599795 3.520087 2.746187 4.077145 2.172449 5.443209 5.055937 3.670989 3.434168 1.095374 3.920704 2.183479 3.445389 2.360680 3.561250 5.499743 4.342058 0.000000 5.214203 6.188086 7.533963 7.595148 6.685467 8.153305 7.705377 4.735706 5.975416 3.448286 6.501034 5.387881 6.595695 2.176359 3.921403 1.095810 3.439740 2.180828 5.592158 4.917374 5.238901 2.500456 5.016470 0.000000 5.683914 7.582874 8.047275 6.452425 4.846953 6.226160 5.318571 4.730122 5.963507 3.445524 7.150803 6.752496 5.607231 3.917665 2.176778 3.440180 1.095783 2.179152 4.718048 5.413307 7.080608 5.015155 2.512432 4.347349 0.000000 4.304944 2.630513 1.015847 3.912769 5.527574 5.268314 6.115675 5.766340 3.391818 6.430212 2.066332 3.907296 4.120297 6.646141 7.253668 7.624125 8.163587 8.334314 6.138952 6.303298 4.795650 6.301364 7.376990 8.031573 8.921561 0.000000 4.054490 3.339153 1.019280 2.244184 4.212362 3.556371 4.544928 5.339547 2.738929 5.921901 2.072841 4.249426 2.845901 6.428888 6.437888 7.339147 7.351389 7.765540 5.460213 6.115614 5.308211 6.377116 6.371218 7.932779 7.949785 1.778203 0.000000 6.229835 7.681752 8.507922 7.690612 6.496217 7.838686 7.198417 5.465779 6.718138 3.936740 7.580696 6.882393 6.817885 3.441733 3.444830 2.181669 2.181079 1.095872 5.931213 5.926610 6.984319 4.344833 4.352641 2.513163 2.513398 9.199398 8.623394 0.000000 5.675809 6.486957 4.888654 2.107954 3.143200 1.018859 2.106800 6.129761 4.457759 6.427981 5.127384 6.700232 3.119467 7.464687 6.072520 8.101064 6.842767 7.825171 5.612039 7.149045 7.733057 7.967554 5.454433 9.002726 6.897882 5.781018 4.010549 8.558212 0.000000 C11H11N7 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 0 230.1645999999999 AuxInfo=1/0/N:18,16,17,14,15,8,12,10,9,11,13,3,2,4,5,6,7,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.2/rA:29NN2NN2N2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s5s6;s1;s1;s8;s2s3s9;s1s2;s4s5s9;s10;s10;s14;s15;s16s17;s8;s8;s12;s14;s15;s16;s17;s3;s3;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5828006 0.3373612 0.2441828 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= 8515 NPrTT= 44367 LenC2= 7747 LenP2D= 25842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -807.725651844854 -807.471188288639 0.254463556214 -807.790709603493 -0.319521314854 -807.923556271910 -0.132846668417 -807.929177524102 -0.005621252192 -807.935647204404 -0.006469680302 -807.937496639167 -0.001849434763 -807.937676790667 -0.000180151500 -807.937706879040 -0.000030088373 -807.937709802187 -0.000002923147 -807.937668328260 0.000041473927 -807.937667132902 0.000001195358 -807.937668913378 -0.000001780476 -807.937668885682 0.000000027696 -807.937668977427 -0.000000091746 -807.937668981370 -0.000000003943 -807.937668981924 -0.000000000554 -807.937668982009 -0.000000000085 -807.937668982025 -0.000000000016 -807.937668982 19 8.042615283199e+02 -4.362061138174e+03 1.509704167568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 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= 9.73D-15 1.11D-09 XBig12= 5.96D+02 1.50D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.43D+02 2.39D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 8.00D-01 8.83D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 1.47D-03 3.41D-03. 70 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 3.74D-07 4.61D-05. 14 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 3.51D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 3.63D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.843 -0.659 205.531 -4.526 2.973 109.405 301.608 -4.129 464.661 -28.955 19.714 222.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1956S 2018-02-21T11:26:55.000+01:00 -14.11882 -14.08873 -14.06183 -14.05908 -14.04376 -14.00601 -13.98718 -9.98423 -9.96869 -9.95778 -9.94927 -9.94082 -9.91840 -9.90844 -9.90804 -9.90781 -9.90647 -9.90358 -1.05834 -0.94376 -0.88027 -0.84770 -0.82391 -0.80030 -0.77584 -0.70988 -0.68658 -0.67500 -0.63821 -0.63195 -0.60583 -0.55591 -0.54937 -0.54061 -0.53218 -0.50533 -0.48827 -0.47213 -0.46067 -0.44348 -0.43528 -0.42040 -0.40992 -0.40502 -0.39387 -0.38217 -0.37450 -0.36679 -0.35668 -0.33169 -0.32168 -0.31251 -0.30078 -0.29861 -0.29244 -0.28344 -0.27550 -0.25335 -0.22873 -0.22710 -0.22227 -0.21973 -0.16690 -0.08465 -0.05457 -0.04282 -0.03760 0.00535 0.03519 0.06946 0.07632 0.08081 0.09161 0.09585 0.10146 0.11266 0.11607 0.12468 0.13116 0.13798 0.13971 0.14398 0.14902 0.15078 0.16619 0.17630 0.17903 0.19751 0.21628 0.22313 0.22728 0.23961 0.25187 0.25635 0.26568 0.27208 0.28515 0.29229 0.29332 0.29982 0.30585 0.31111 0.32312 0.32828 0.33490 0.33751 0.35097 0.35631 0.36865 0.37113 0.37339 0.38508 0.38885 0.39747 0.40162 0.40620 0.41227 0.41456 0.41934 0.43429 0.43708 0.45340 0.45547 0.46202 0.47141 0.47746 0.48269 0.49622 0.49842 0.50787 0.51740 0.52943 0.55371 0.56633 0.57416 0.59221 0.59796 0.60917 0.61456 0.63069 0.63655 0.64951 0.65901 0.66949 0.67877 0.68158 0.69966 0.71302 0.74946 0.76654 0.77087 0.82770 0.83452 0.84887 0.85154 0.89282 0.90661 0.92195 0.94320 0.95574 0.99483 0.99876 1.01251 1.02616 1.03625 1.04769 1.08743 1.11144 1.12583 1.14568 1.15905 1.19025 1.19730 1.21915 1.27915 1.29126 1.33045 1.36104 1.38364 1.41394 1.45400 1.48780 1.51596 1.56088 22.29756 22.34040 22.47996 22.53200 22.55608 22.59910 22.61583 22.65433 22.67785 22.70847 22.77805 31.28915 31.41228 31.46907 31.47953 31.49201 31.54896 31.57123 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 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 -0.161571 -0.110602 -0.630627 -0.096642 -0.167889 -0.369211 -0.010172 -0.582848 0.263193 0.491008 0.039641 -0.206156 0.026151 -0.356132 -0.398365 -0.229313 -0.228014 -0.237609 0.270936 0.225325 0.258769 0.224813 0.264156 0.226239 0.228074 0.321107 0.362711 0.229035 0.353994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N C C C C C C C C C C C -0.161571 -0.110602 0.053191 -0.096642 -0.167889 -0.015217 -0.010172 -0.086587 0.263193 0.491008 0.039641 0.052613 0.026151 -0.131320 -0.134208 -0.003074 0.000060 -0.008574 0.00000 2.39723961e-01 5.10999963e-01 -3.93151227e-01 1.72842511e+02 -6.59117694e-01 2.05530885e+02 -4.52576859e+00 2.97265486e+00 1.09404671e+02 -0.0009 -0.0006 0.0002 3.3011 6.5612 8.2308 12.8518 39.5245 52.3491 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 12.7231 39.5244 52.3453 89.6138 124.8734 128.4220 158.8940 206.5796 241.1425 312.2692 342.2048 345.8000 352.9174 402.4800 419.5666 428.0962 456.4982 518.0354 538.4264 567.9026 595.0258 612.8680 618.6221 658.0285 687.0516 700.8344 704.4740 739.7528 750.0037 788.2577 794.9707 813.8642 852.5383 911.6346 919.3623 955.3411 958.7928 976.1690 977.9767 990.5542 997.4192 1001.9441 1027.0922 1053.3999 1076.7441 1087.8046 1094.9507 1144.3926 1172.8463 1183.0609 1191.3671 1201.3266 1208.9810 1212.2774 1317.5490 1326.8235 1351.0673 1357.8876 1379.9741 1394.4008 1401.7397 1434.7943 1448.0908 1472.1484 1487.1780 1553.2800 1596.3348 1606.6516 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