Gaussian 09 GINC-KIMIK2031 CBGUSER 000259778 EM64L-G09RevD.01 20-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 244.17129999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23288.inp" -scrdir="/scratch/" chk=000259778.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 000259778 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 7 9 9 9 10 11 12 12 13 15 15 16 16 17 17 18 18 19 9 10 13 11 13 5 7 14 5 10 8 14 8 12 20 21 11 14 15 16 22 17 23 18 24 19 25 19 26 27 1.4775 1.3921 1.4094 1.3811 1.3599 1.3821 1.3824 1.481 1.2492 1.4069 1.367 1.3484 1.2916 1.5097 1.1211 1.1162 1.4452 1.4255 1.4015 1.4021 1.0845 1.3979 1.0883 1.3973 1.0914 1.3987 1.0898 1.3989 1.0902 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 5 5 7 5 3 8 3 6 1 1 1 12 12 20 1 1 4 2 2 10 9 9 15 1 1 2 3 3 6 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 5 6 7 8 9 9 9 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 19 19 19 10 13 13 13 7 14 14 10 4 14 8 7 12 20 21 20 21 21 4 11 11 10 14 14 15 16 16 2 22 22 6 11 11 17 23 23 18 24 24 19 25 25 19 26 26 18 27 27 125.9263 127.698 106.2713 105.7309 128.9085 125.1308 105.9607 120.9591 120.0409 106.7149 107.1479 114.1978 110.5207 109.0182 108.9143 110.4546 111.6789 106.1244 130.2891 105.9775 123.7323 109.8641 133.7157 116.4202 120.1306 119.6717 120.1975 112.1454 123.1111 124.7428 105.9786 113.7163 140.3051 119.7296 120.5901 119.6801 119.7638 120.2641 119.972 120.165 119.863 119.9719 120.1379 119.8353 120.0267 120.0058 120.0038 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 11 11 7 14 5 14 5 5 7 7 10 5 5 14 8 8 3 1 1 20 20 21 21 1 1 4 4 2 2 10 10 9 9 16 16 9 9 15 15 12 12 23 23 12 12 24 24 15 15 25 25 16 16 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 6 6 6 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 13 13 5 5 7 7 14 14 14 14 5 10 10 8 14 14 8 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 20 21 12 20 21 4 11 4 11 2 22 2 22 10 14 1 22 4 4 8 8 6 11 6 11 3 1 11 7 3 11 6 15 16 15 16 15 16 2 14 2 14 3 6 3 6 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 93.2317 -28.349 -143.7299 -82.5345 155.8848 40.5039 2.9159 -177.4567 179.4272 -0.9455 177.5153 -2.7583 1.0859 -179.1878 0.1036 -179.896 -0.7334 179.5455 -179.9396 0.036 179.947 -0.0322 -179.9431 0.1136 0.0372 -179.9062 -0.0677 179.5146 -0.0546 0.0082 -0.0274 179.8914 0.0166 101.0607 -79.0773 -138.211 41.651 -20.3555 159.5064 0.547 -179.4533 -179.7948 0.2049 179.7865 -0.1283 -0.2131 179.8721 179.6364 -0.1983 -0.2248 179.9405 -179.744 0.4043 0.1179 -179.7338 0.1921 -179.9015 -179.9717 -0.0653 0.0223 -179.9343 179.8745 -0.0822 -0.0528 179.8986 -179.9591 -0.0076 -0.0549 179.9936 179.9016 -0.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7509 LenP2D= 25182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00639 0.01145 0.01249 0.01491 0.01628 0.01641 0.01685 0.01714 0.01739 0.01846 0.02069 0.02089 0.02094 0.02105 0.02106 0.02110 0.02112 0.02117 0.02150 0.04633 0.04926 0.05196 0.06422 0.10105 0.13279 0.14832 0.15998 0.15998 0.16000 0.16002 0.16011 0.18161 0.20834 0.22000 0.22006 0.22249 0.23526 0.24237 0.24769 0.24951 0.25001 0.25053 0.26609 0.28511 0.31590 0.31919 0.32167 0.34402 0.34696 0.34798 0.34814 0.34834 0.34905 0.35049 0.35105 0.35536 0.40139 0.41560 0.41695 0.41802 0.42051 0.42848 0.44126 0.45439 0.45812 0.45867 0.46540 0.47000 0.47553 0.51286 0.52478 0.59157 0.61382 0.71958 RFO step: Lambda=-6.40823769D-07. 1 2 3 0.00153376 0.00000119 0.00000000 0.00000059 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.81667 2.63795 2.62809 2.62320 2.56776 2.69121 2.66834 2.69017 2.51201 2.60246 2.68978 2.56205 2.54835 2.88033 2.08489 2.08521 2.70238 2.69328 2.67642 2.68021 2.05567 2.67109 2.07409 2.66795 2.07276 2.67131 2.06984 2.67399 2.06971 2.07005 2.19580 2.23877 1.84725 1.81315 2.12108 2.26598 1.89612 2.07913 1.99747 1.83868 1.82788 1.96684 1.97119 1.85155 1.86956 1.93693 1.93929 1.89091 2.19747 1.84489 2.24079 1.93463 2.34695 2.00160 2.10227 2.09579 2.08513 1.98479 2.13466 2.16373 1.89524 1.98139 2.40655 2.10055 2.09317 2.08943 2.09741 2.08820 2.09756 2.09392 2.09368 2.09559 2.09701 2.09136 2.09481 2.09231 2.09525 2.09561 1.59499 -0.53046 -2.54740 -1.48259 2.67515 0.65821 0.05163 -3.09887 3.14100 -0.00950 3.09853 -0.04564 0.01089 -3.13328 0.00069 3.13822 -0.00719 3.13703 3.13863 -0.00047 3.14082 -0.00279 -3.14134 0.00008 0.00250 -3.13927 0.00044 3.13056 -0.00009 -0.00069 -0.00113 3.14070 0.00217 1.77837 -1.36381 -2.42820 0.71279 -0.32302 2.81798 0.00570 -3.13270 3.13809 -0.00031 -3.13712 0.00422 0.00029 -3.14155 -3.13504 0.01425 0.00714 -3.12675 3.13357 -0.01186 -0.00861 3.12914 -0.00082 -3.13877 3.13309 -0.00485 0.00378 3.14035 -3.13395 0.00262 -0.00407 -3.14079 3.13387 -0.00285 0.00259 3.13931 -3.13397 0.00275 0.00001 -0.00005 0.00008 0.00014 -0.00009 0.00017 0.00009 -0.00006 -0.00013 0.00003 -0.00003 0.00006 0.00016 0.00002 0.00000 0.00000 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00005 -0.00002 0.00002 -0.00004 0.00012 0.00006 -0.00014 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00006 0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00003 0.00005 -0.00006 0.00002 -0.00008 -0.00001 -0.00004 -0.00002 0.00008 0.00000 0.00008 -0.00002 0.00005 0.00013 -0.00001 0.00002 -0.00010 -0.00007 0.00001 0.00002 0.00000 0.00006 0.00002 -0.00001 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 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 -0.00003 0.00014 -0.00002 -0.00002 0.00004 -0.00019 -0.00004 0.00000 0.00020 0.00003 0.00012 -0.00004 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00008 0.00018 0.00011 -0.00005 -0.00006 -0.00012 0.00015 -0.00007 0.00006 -0.00003 -0.00009 -0.00018 0.00017 0.00002 0.00013 -0.00006 0.00008 -0.00002 -0.00006 -0.00008 -0.00001 0.00010 0.00001 -0.00002 0.00001 -0.00015 0.00008 0.00007 0.00009 -0.00001 -0.00008 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00100 0.00115 0.00123 0.00049 0.00065 0.00073 -0.00006 0.00041 0.00034 0.00082 -0.00079 0.00031 -0.00121 -0.00011 -0.00047 -0.00023 0.00104 -0.00008 0.00143 -0.00018 0.00075 0.00205 -0.00022 0.00013 -0.00166 -0.00131 0.00015 0.00046 -0.00012 0.00078 0.00057 0.00009 -0.00177 0.00045 0.00052 0.00018 0.00024 0.00020 0.00026 -0.00023 -0.00042 0.00026 0.00007 -0.00031 0.00018 -0.00007 0.00042 0.00013 0.00009 0.00006 0.00002 -0.00012 -0.00007 -0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00000 -0.00006 0.00004 0.00008 -0.00002 0.00002 -0.00004 -0.00008 0.00002 -0.00002 0.00005 -0.00025 0.00002 0.00006 -0.00005 0.00062 0.00011 -0.00016 -0.00053 -0.00010 -0.00035 0.00018 0.00004 0.00001 0.00000 -0.00006 -0.00002 0.00003 0.00003 0.00004 -0.00003 0.00004 0.00006 0.00008 0.00000 0.00005 0.00002 0.00003 0.00002 0.00003 0.00013 0.00000 -0.00013 -0.00030 -0.00017 0.00009 0.00008 0.00031 -0.00035 0.00024 -0.00001 -0.00009 0.00029 0.00030 -0.00043 -0.00005 -0.00028 0.00017 -0.00015 0.00004 0.00011 0.00013 0.00007 -0.00020 -0.00004 0.00007 -0.00003 0.00026 -0.00014 -0.00013 -0.00022 0.00005 0.00017 0.00004 -0.00005 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00251 -0.00284 -0.00298 -0.00261 -0.00294 -0.00308 0.00029 -0.00001 0.00038 0.00007 -0.00018 -0.00002 -0.00027 -0.00011 -0.00029 -0.00019 0.00035 0.00019 0.00038 -0.00025 -0.00003 0.00048 -0.00002 0.00020 -0.00059 -0.00036 0.00003 -0.00016 0.00022 -0.00014 0.00043 0.00013 -0.00021 -0.00121 -0.00137 -0.00066 -0.00082 -0.00066 -0.00082 0.00014 0.00006 -0.00018 -0.00025 -0.00006 0.00025 0.00004 0.00036 -0.00026 -0.00019 -0.00010 -0.00004 0.00026 0.00025 0.00010 0.00009 0.00007 -0.00003 0.00001 -0.00009 -0.00008 0.00005 -0.00007 0.00006 -0.00005 -0.00015 0.00005 -0.00004 0.00006 0.00015 -0.00008 0.00002 0.00003 -0.00011 0.00000 0.00005 -0.00001 0.00044 0.00007 -0.00016 -0.00032 -0.00007 -0.00023 0.00014 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00004 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00004 -0.00013 -0.00006 0.00004 0.00003 0.00018 -0.00020 0.00017 0.00004 -0.00012 0.00020 0.00013 -0.00026 -0.00003 -0.00015 0.00011 -0.00007 0.00002 0.00005 0.00005 0.00006 -0.00011 -0.00003 0.00005 -0.00002 0.00011 -0.00005 -0.00006 -0.00012 0.00003 0.00009 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00152 -0.00169 -0.00175 -0.00212 -0.00229 -0.00235 0.00023 0.00040 0.00072 0.00089 -0.00097 0.00029 -0.00148 -0.00022 -0.00076 -0.00043 0.00139 0.00011 0.00181 -0.00042 0.00072 0.00253 -0.00023 0.00033 -0.00225 -0.00168 0.00018 0.00030 0.00009 0.00064 0.00100 0.00022 -0.00198 -0.00076 -0.00085 -0.00048 -0.00058 -0.00047 -0.00056 -0.00009 -0.00035 0.00008 -0.00018 -0.00037 0.00044 -0.00002 0.00078 -0.00013 -0.00011 -0.00004 -0.00002 0.00014 0.00018 0.00005 0.00009 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00004 -0.00007 0.00000 -0.00001 -0.00007 0.00003 -0.00003 0.00002 0.00007 -0.00006 0.00000 2.81670 2.63784 2.62808 2.62325 2.56775 2.69165 2.66842 2.69001 2.51168 2.60239 2.68955 2.56218 2.54840 2.88034 2.08488 2.08519 2.70238 2.69332 2.67644 2.68023 2.05565 2.67111 2.07412 2.66799 2.07275 2.67134 2.06985 2.67400 2.06973 2.07007 2.19589 2.23876 1.84721 1.81302 2.12101 2.26602 1.89615 2.07931 1.99728 1.83886 1.82793 1.96672 1.97139 1.85167 1.86930 1.93690 1.93914 1.89102 2.19739 1.84491 2.24084 1.93468 2.34701 2.00150 2.10223 2.09584 2.08512 1.98491 2.13460 2.16367 1.89512 1.98142 2.40664 2.10058 2.09315 2.08943 2.09741 2.08817 2.09760 2.09391 2.09368 2.09559 2.09702 2.09134 2.09481 2.09230 2.09525 2.09562 1.59347 -0.53215 -2.54915 -1.48471 2.67286 0.65585 0.05186 -3.09847 -3.14147 -0.00862 3.09756 -0.04535 0.00941 -3.13350 -0.00007 3.13779 -0.00580 3.13714 3.14044 -0.00090 3.14153 -0.00026 -3.14157 0.00041 0.00025 -3.14095 0.00063 3.13086 0.00000 -0.00005 -0.00012 3.14093 0.00019 1.77761 -1.36467 -2.42869 0.71222 -0.32349 2.81742 0.00561 -3.13305 3.13817 -0.00049 -3.13749 0.00466 0.00027 -3.14077 -3.13517 0.01414 0.00710 -3.12677 3.13371 -0.01168 -0.00857 3.12923 -0.00080 -3.13878 3.13309 -0.00489 0.00374 3.14039 -3.13403 0.00262 -0.00408 -3.14085 3.13390 -0.00288 0.00261 3.13938 -3.13403 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000044 0.007264 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072868e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 6 6 7 9 9 9 10 11 12 12 13 15 15 16 16 17 17 18 18 19 9 10 13 11 13 5 7 14 5 10 8 14 8 12 20 21 11 14 15 16 22 17 23 18 24 19 25 19 26 27 1.4905 1.3959 1.3907 1.3881 1.3588 1.4241 1.412 1.4236 1.3293 1.3772 1.4234 1.3558 1.3485 1.5242 1.1033 1.1034 1.43 1.4252 1.4163 1.4183 1.0878 1.4135 1.0976 1.4118 1.0969 1.4136 1.0953 1.415 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 11 5 5 7 5 3 8 3 6 1 1 1 12 12 20 1 1 4 2 2 10 9 9 15 1 1 2 3 3 6 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 5 6 7 8 9 9 9 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 19 19 19 10 13 13 13 7 14 14 10 4 14 8 7 12 20 21 20 21 21 4 11 11 10 14 14 15 16 16 2 22 22 6 11 11 17 23 23 18 24 24 19 25 25 19 26 26 18 27 27 125.8101 128.2723 105.8399 103.8858 121.5287 129.8313 108.6399 119.1252 114.4468 105.3488 104.7299 112.6916 112.9411 106.0858 107.1178 110.9778 111.1129 108.3412 125.9055 105.7045 128.3878 110.846 134.4702 114.6835 120.4509 120.0796 119.4694 113.7203 122.3068 123.9727 108.5895 113.5254 137.8851 120.3527 119.93 119.7158 120.173 119.6453 120.1813 119.9726 119.9588 120.0683 120.1497 119.8261 120.0236 119.8806 120.0491 120.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 11 11 7 14 5 14 5 5 7 7 10 5 5 14 8 8 3 1 1 20 20 21 21 1 1 4 4 2 2 10 10 9 9 16 16 9 9 15 15 12 12 23 23 12 12 24 24 15 15 25 25 16 16 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 6 6 6 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 13 13 5 5 7 7 14 14 14 14 5 10 10 8 14 14 8 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 20 21 12 20 21 4 11 4 11 2 22 2 22 10 14 1 22 4 4 8 8 6 11 6 11 3 1 11 7 3 11 6 15 16 15 16 15 16 2 14 2 14 3 6 3 6 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 91.3862 -30.3932 -145.9553 -84.946 153.2746 37.7125 2.9584 -177.5521 -180.0341 -0.5446 177.5326 -2.6148 0.6239 -179.5236 0.0394 179.8065 -0.4118 179.7385 179.8301 -0.0271 179.9556 -0.1601 -179.9855 0.0046 0.143 -179.867 0.0254 179.3678 -0.0053 -0.0395 -0.0645 179.9491 0.1246 101.8934 -78.1408 -139.1257 40.8401 -18.5076 161.4582 0.3266 -179.4905 179.7991 -0.018 -179.744 0.242 0.0165 -179.9975 -179.6247 0.8162 0.4093 -179.1498 179.5403 -0.6795 -0.4935 179.2866 -0.0472 -179.838 179.5128 -0.278 0.2166 179.929 -179.5624 0.15 -0.2332 -179.9537 179.5574 -0.1632 0.1486 179.8691 -179.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297985 0.000000 4.045414 3.794264 0.000000 2.539736 3.655501 2.280264 0.000000 3.640205 4.197689 1.382127 1.249236 0.000000 4.862888 3.420209 2.260750 4.145307 3.591384 0.000000 5.404475 4.856026 1.382414 3.594915 2.494283 2.232578 0.000000 5.729695 4.642928 2.152278 4.407424 3.501236 1.366988 1.291632 0.000000 1.477537 3.725499 5.151270 3.171708 4.413947 6.267258 6.533656 7.025378 0.000000 1.392067 2.313486 2.664934 1.406929 2.312647 3.780657 4.035918 4.469416 2.556293 0.000000 2.265797 1.381081 2.433888 2.515170 2.855070 2.609246 3.586934 3.603275 3.706972 1.445155 0.000000 2.454801 4.426167 5.806625 3.868470 5.046204 6.923090 7.152426 7.657146 1.509666 3.379609 4.451164 0.000000 1.409427 1.359874 4.515301 3.627480 4.515012 4.645435 5.753294 5.762702 2.591615 2.241382 2.185182 3.325940 0.000000 3.591951 2.580812 1.481025 2.862712 2.541563 1.348373 2.287024 2.178764 4.955758 2.440047 1.425511 5.646396 3.598878 0.000000 3.389207 5.013714 7.002371 5.197458 6.362509 7.854396 8.335529 8.715571 2.523374 4.515771 5.364682 1.401496 3.811156 6.648910 0.000000 3.188716 5.039241 5.573368 3.670300 4.689202 6.943493 6.832255 7.477303 2.518099 3.606691 4.744458 1.402143 4.205244 5.689286 2.430436 0.000000 4.590031 6.040640 7.852872 6.126033 7.209875 8.702609 9.126949 9.516166 3.805959 5.560957 6.358765 2.421052 4.960450 7.550462 1.397915 2.799992 0.000000 4.443626 6.060256 6.613248 4.901021 5.790999 7.891174 7.781304 8.398880 3.802328 4.853103 5.845183 2.421541 5.267127 6.721987 2.800752 1.397348 2.422904 0.000000 5.020390 6.502853 7.683641 6.004082 6.966404 8.720034 8.880228 9.373761 4.305439 5.702268 6.567823 2.795790 5.587159 7.583644 2.423974 2.423319 1.398727 1.398919 0.000000 2.125896 4.393491 5.023175 2.836074 4.059048 6.468977 6.379839 7.044700 1.121060 2.713818 4.067420 2.172269 3.440948 5.126457 3.355132 2.722499 4.521505 4.075861 4.809641 0.000000 2.120905 4.078474 5.994378 4.111013 5.335206 6.922802 7.368020 7.774967 1.116204 3.370484 4.334544 2.184025 2.804372 5.659195 2.660998 3.430961 4.045370 4.587062 4.831984 1.788222 0.000000 2.198274 2.169369 5.596486 4.632127 5.578093 5.582223 6.818229 6.762884 2.917437 3.280132 3.234793 3.496703 1.084453 4.624806 3.581621 4.597867 4.727056 5.533492 5.589068 3.913780 2.774627 0.000000 3.544049 4.992298 7.444304 5.699525 6.892129 8.111216 8.791565 9.077787 2.738086 4.843736 5.566706 2.168154 3.696853 6.938638 1.088280 3.419867 2.155250 3.889010 3.407476 3.668916 2.434705 3.190794 0.000000 3.189209 5.031202 4.834486 2.888308 3.813370 6.458853 6.053057 6.829043 2.724660 3.205117 4.445931 2.167902 4.385799 5.196277 3.420538 1.091439 3.891427 2.160474 3.411920 2.567705 3.774113 4.992203 4.324331 0.000000 5.436831 6.712483 8.821795 7.150973 8.240143 9.523372 10.089521 10.406133 4.680055 6.491851 7.187341 3.408931 5.616940 8.417058 2.158441 3.889765 1.089774 3.410291 2.160335 5.455635 4.733249 5.202409 2.479412 4.981199 0.000000 5.215514 6.743173 6.775667 5.205589 5.922322 8.168522 7.829835 8.524162 4.674667 5.387286 6.363771 3.409631 6.092934 7.056801 3.890975 2.158009 3.411051 1.090224 2.161466 4.790293 5.542762 6.463791 4.979230 2.485002 4.310769 0.000000 6.075761 7.441008 8.552412 6.964392 7.858591 9.551488 9.689765 10.173412 5.395282 6.706215 7.514156 3.885635 6.580818 8.469771 3.411009 3.410304 2.160733 2.160763 1.089844 5.877553 5.901253 6.548476 4.305692 4.310693 2.488136 2.489236 0.000000 0.9453491 0.2076561 0.1909470 -14.08119 -14.05123 -14.04413 -10.02391 -10.02178 -10.01473 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15926 0.83091 0.83685 0.69706 0.99978 1.00084 1.06812 0.11568 0.10640 0.29808 1.15985 0.83021 0.89473 0.78048 0.93542 1.00586 0.95536 0.01946 0.17591 0.26681 1.15950 0.83058 0.86113 0.72727 0.96669 0.98356 1.04556 0.15735 0.28561 0.33967 1.15984 0.83006 0.90784 0.72667 0.98761 0.95386 0.96442 0.10983 0.10720 0.26923 1.16016 0.82973 0.93307 0.81711 0.83774 1.08772 0.87988 0.03895 0.21831 0.18800 1.16006 0.82986 0.91986 0.79488 0.88496 0.99617 0.96169 0.05675 0.19221 0.26998 1.16030 0.82964 0.94465 0.82506 0.80417 1.06800 0.90110 0.06972 0.19517 0.18467 1.16026 0.82968 0.94575 0.79844 1.08601 0.82465 0.88108 0.24302 0.06641 0.21629 1.17427 0.81418 0.72715 0.76336 0.79260 0.96468 0.89771 0.07930 0.25402 0.13624 1.17423 0.81420 0.76095 0.30304 0.85594 0.86107 0.88120 0.02439 0.04209 0.17494 1.17427 0.81400 0.76178 0.37997 0.90199 0.86507 0.85220 -0.01609 0.08674 0.17370 1.17435 0.81401 0.75633 0.34548 0.86664 0.91611 0.82585 -0.04800 -0.20818 0.05239 1.17446 0.81417 0.78585 0.44116 0.89481 0.86210 0.79387 0.11538 0.12402 0.16537 1.17441 0.81387 0.78266 0.30555 0.92383 0.80350 0.82898 0.01167 -0.00059 0.14993 1.17437 0.81404 0.75342 0.53795 0.87048 0.92771 0.83120 0.10563 0.21445 0.18199 1.17436 0.81402 0.75370 0.54878 0.88656 0.91301 0.83035 0.18563 0.08647 0.17138 1.17439 0.81412 0.75734 0.50982 0.87957 0.91895 0.82142 0.16340 0.02611 0.15715 1.17439 0.81411 0.75727 0.51566 0.86305 0.93800 0.81829 0.04424 0.15665 0.14623 1.17440 0.81414 0.75758 0.52428 0.87652 0.91161 0.82884 0.13578 0.00998 0.19717 0.50036 0.23537 0.50654 0.25103 0.50929 0.20921 0.51981 0.24450 0.51531 0.22041 0.51789 0.24506 0.51728 0.24253 0.51747 0.24110 -9.6667 -2.0841 2.2162 10.1341 -128.9898 -110.1750 -109.8397 1.6537 10.6616 -10.5041 -12.6549 6.1598 6.4951 1.6537 10.6616 -10.5041 -204.9511 -11.8276 3.5546 -58.0484 -27.9849 8.2573 -15.7598 0.0214 -3.7527 -2.8855 -6571.8885 -1072.6314 -531.5333 -144.0329 379.3725 -72.8736 -48.6111 -22.6247 -17.9218 -1210.1694 -1089.8441 -282.4385 -71.7748 9.4561 -23.0611 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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302349 0.000000 3.975748 3.750655 0.000000 2.469833 3.656887 2.315616 0.000000 3.651614 4.260532 1.424128 1.329298 0.000000 4.835714 3.404358 2.257264 4.194082 3.649627 0.000000 5.377340 4.884105 1.412026 3.631027 2.474887 2.307697 0.000000 5.739212 4.680617 2.186475 4.486137 3.548094 1.423371 1.348531 0.000000 1.490519 3.742774 5.088471 3.077685 4.403294 6.250476 6.496990 7.037454 0.000000 1.395945 2.320508 2.590648 1.377164 2.333592 3.747989 3.999171 4.467578 2.570044 0.000000 2.252632 1.388138 2.382756 2.527352 2.912465 2.595405 3.600911 3.633754 3.705536 1.430039 0.000000 2.513148 4.511356 5.773690 3.788423 5.041619 6.955100 7.139767 7.706169 1.524204 3.427357 4.502081 0.000000 1.390724 1.358800 4.435984 3.562581 4.528628 4.613648 5.737836 5.775214 2.593004 2.223190 2.163005 3.401686 0.000000 3.569038 2.594240 1.423575 2.888465 2.579121 1.355776 2.303331 2.210365 4.938471 2.403858 1.425222 5.673962 3.579955 0.000000 3.469109 5.136712 6.995982 5.139980 6.385491 7.923308 8.359800 8.803257 2.552880 4.586522 5.448140 1.416300 3.932491 6.714171 0.000000 3.260073 5.144466 5.554833 3.608450 4.675553 6.989706 6.813365 7.527435 2.549857 3.668069 4.813097 1.418304 4.292852 5.726467 2.448251 0.000000 4.688734 6.195848 7.871119 6.090068 7.245307 8.802751 9.170914 9.628854 3.853199 5.651816 6.470194 2.455007 5.108865 7.643307 1.413481 2.828365 0.000000 4.533282 6.199276 6.620469 4.864543 5.792311 7.969939 7.784664 8.475485 3.848575 4.932741 5.942311 2.453092 5.388224 6.789166 2.824711 1.411816 2.448174 0.000000 5.123347 6.664050 7.706896 5.976387 6.991849 8.823270 8.913915 9.480174 4.359572 5.796111 6.684075 2.835385 5.734780 7.676091 2.447986 2.449950 1.413599 1.415012 0.000000 2.085702 4.352070 4.918315 2.704576 3.998440 6.395741 6.285099 6.997653 1.103277 2.676320 4.008701 2.178182 3.383250 5.048726 3.377512 2.751656 4.567398 4.123857 4.865795 0.000000 2.099391 4.052562 5.914814 4.012829 5.320570 6.878890 7.321706 7.769225 1.103448 3.361531 4.302210 2.180011 2.765373 5.619949 2.670847 3.448429 4.073931 4.618944 4.869595 1.789133 0.000000 2.175899 2.163702 5.521405 4.558260 5.590304 5.557287 6.810458 6.784084 2.906559 3.264260 3.217173 3.568014 1.087812 4.613861 3.708175 4.684520 4.885606 5.659723 5.745773 3.853797 2.715208 0.000000 3.617069 5.109822 7.439316 5.643994 6.925662 8.181985 8.827786 9.173757 2.760375 4.912239 5.647902 2.182140 3.816921 7.007958 1.097562 3.444235 2.177293 3.922234 3.440671 3.680995 2.435825 3.319069 0.000000 3.246243 5.117471 4.810788 2.828966 3.782619 6.490684 6.014133 6.860022 2.749235 3.257151 4.501032 2.180285 4.447655 5.216434 3.441329 1.096855 3.925195 2.180219 3.444771 2.588373 3.788155 5.052040 4.349592 0.000000 5.539519 6.879960 8.850179 7.121426 8.286796 9.639808 10.150722 10.536943 4.729485 6.588946 7.309601 3.446091 5.778085 8.525254 2.178053 3.923664 1.095313 3.441580 2.179335 5.503508 4.764593 5.378356 2.504522 5.020480 0.000000 5.305555 6.886142 6.793640 5.185024 5.919662 8.254310 7.830150 8.600048 4.723544 5.468832 6.465684 3.444140 6.213060 7.127476 3.919946 2.175072 3.440990 1.095246 2.180072 4.842683 5.578739 6.590190 5.017456 2.507990 4.347242 0.000000 6.185153 7.616586 8.588875 6.948034 7.890223 9.671854 9.734736 10.293579 5.454994 6.807446 7.642876 3.930808 6.740279 8.576407 3.440943 3.442176 2.179220 2.180715 1.095423 5.940918 5.945155 6.720086 4.345158 4.349475 2.510911 2.511893 0.000000 0.9309241 0.2058813 0.1879266 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= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 44974 LenC2= 7497 LenP2D= 25099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -860.478088570310 -859.874216735239 0.603871835071 -860.387445566200 -0.513228830961 -860.653651046041 -0.266205479840 -860.702029981382 -0.048378935341 -860.713591339436 -0.011561358055 -860.718194677448 -0.004603338011 -860.718637748208 -0.000443070760 -860.718781947362 -0.000144199154 -860.718784543891 -0.000002596530 -860.718787032372 -0.000002488481 -860.718798340349 -0.000011307977 -860.718798552430 -0.000000212081 -860.718798487358 0.000000065073 -860.718798707138 -0.000000219780 -860.718798724542 -0.000000017404 -860.718798725157 -0.000000000615 -860.718798725251 -0.000000000095 -860.718798725254 -0.000000000003 -860.718798725256 -0.000000000002 -860.718798725 20 8.575698749873e+02 -4.605000027384e+03 1.585430502693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80317446e+00 -8.19946271e-01 8.71926636e-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 7 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 0.008206498 -0.001995827 0.001884281 -0.005394912 -0.011962542 -0.004675772 -0.017563802 -0.060537753 -0.023146499 -0.079050986 -0.052374495 0.010290011 0.063847663 0.069492455 0.005919905 -0.019809739 -0.035373524 -0.009200300 -0.004972044 0.056960297 0.032109180 0.040151131 -0.006016511 -0.022140724 -0.003300024 0.000119170 0.015770356 0.023410306 0.002832943 -0.008919372 -0.011001902 0.004062831 0.007125179 0.002055422 -0.004355650 0.008481498 0.013094231 0.015353007 0.003742620 -0.001337425 0.017853576 0.009909030 -0.001041104 -0.004106213 0.000783390 0.005185875 0.005724186 0.001774482 -0.008609291 -0.006544522 -0.005104633 0.001793880 0.010904106 -0.003094488 -0.007660645 0.003959692 -0.006995698 0.002828245 -0.006334343 -0.009402521 0.003933641 0.004446561 -0.005711055 -0.001629618 -0.001011823 0.000414242 -0.000142291 -0.005478934 0.002496428 0.002575523 0.001564526 0.002260076 -0.003008964 -0.002002842 -0.001460940 0.000103309 0.003351568 -0.000837985 -0.002662978 0.001470063 -0.002270690 0.079050986 0.020422124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.739486751592 -860.739527839770 -0.000041088178 -860.739526278968 0.000001560802 -860.739528647278 -0.000002368310 -860.739529073262 -0.000000425984 -860.739529159158 -0.000000085896 -860.739529161189 -0.000000002031 -860.739529161740 -0.000000000551 -860.739529161743 -0.000000000004 -860.739529161765 -0.000000000022 -860.739529162 10 8.570069069376e+02 -4.587993544432e+03 1.577348091073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15926 0.83090 0.83762 0.69586 0.99788 1.00057 1.07260 0.12128 0.09552 0.30857 1.15989 0.83015 0.89860 0.78881 0.93692 1.00315 0.94549 0.02148 0.17300 0.26326 1.15952 0.83056 0.86184 0.74599 0.96284 0.98181 1.04214 0.18773 0.24507 0.34373 1.15993 0.83001 0.90899 0.76773 0.98288 0.93954 0.94249 0.13918 0.10040 0.27854 1.16050 0.82942 0.95490 0.88041 0.80364 1.03091 0.85913 0.03776 0.22115 0.20430 1.16019 0.82975 0.92653 0.82642 0.87523 0.97531 0.94591 0.07523 0.19965 0.27593 1.16049 0.82949 0.95478 0.86327 0.77641 1.03846 0.89319 0.06957 0.20157 0.20431 1.16047 0.82953 0.95573 0.84873 1.05374 0.80160 0.85620 0.25460 0.07278 0.23090 1.17428 0.81416 0.73032 0.75214 0.78813 0.96964 0.89558 0.07678 0.24221 0.13958 1.17422 0.81416 0.76572 0.27630 0.86158 0.86712 0.88597 0.02570 0.01845 0.17575 1.17427 0.81398 0.76269 0.38020 0.90504 0.86720 0.84776 -0.00568 0.07993 0.17630 1.17439 0.81405 0.75530 0.36946 0.86164 0.90772 0.81921 -0.05423 -0.21400 0.07009 1.17444 0.81415 0.78636 0.43878 0.89616 0.87040 0.79285 0.11629 0.12221 0.16544 1.17436 0.81391 0.78385 0.26783 0.92670 0.81387 0.83706 -0.00136 -0.01432 0.14267 1.17440 0.81407 0.75303 0.55455 0.86800 0.91998 0.82155 0.10311 0.20697 0.18595 1.17439 0.81404 0.75372 0.56420 0.88461 0.90631 0.82046 0.18148 0.08386 0.17336 1.17442 0.81415 0.75703 0.52208 0.87845 0.91085 0.81363 0.16023 0.02798 0.16141 1.17442 0.81414 0.75699 0.52737 0.85902 0.93250 0.81084 0.04329 0.15375 0.15305 1.17443 0.81416 0.75770 0.53583 0.87399 0.90401 0.82029 0.13326 0.01356 0.19990 0.50726 0.22731 0.51154 0.24851 0.50909 0.21135 0.51578 0.25593 0.51256 0.22477 0.51506 0.25077 0.51474 0.24814 0.51481 0.24708 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 N 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 -0.120046 -0.020735 -0.361221 -0.049698 0.017863 -0.090139 0.008463 -0.064274 -0.582842 0.135050 -0.001679 0.496375 -0.177076 0.255438 -0.401615 -0.356440 -0.220232 -0.225357 -0.227134 0.265433 0.239945 0.279560 0.228289 0.262670 0.234176 0.237117 0.238111 0.00000 -3.82852008e+00 -8.44042434e-01 8.46879942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7311 -2.1453 2.1526 10.1946 -129.6044 -110.2920 -110.0724 1.7442 10.8630 -10.3846 -12.9481 6.3643 6.5838 1.7442 10.8630 -10.3846 -214.9609 -11.0835 2.4789 -59.8240 -25.4259 5.7440 -14.1833 0.0551 -2.9028 -1.3359 -6648.8064 -1110.1237 -517.4867 -118.7125 377.9148 -54.7707 -45.0450 -31.4156 -10.5811 -1233.0823 -1104.9284 -284.3983 -73.2103 8.7214 -18.3267 0 -860.7395292 5.499E-9 9.282E-5 -9.6265899,4.7316692,4.8949207,1.2967413,8.0763914,-7.7206766 C01 [X(C11H8N8)] -3.8285201 -0.8440424 0.8468799 @ -0.000052218 0.000164278 -0.000049734 -0.000187053 -0.000095499 -0.000147193 -0.000134023 -0.000081521 -0.000307794 0.000127367 0.000061646 0.000015858 -0.000222535 0.000080218 0.000102764 0.000022026 0.000128975 0.000052168 0.000054627 -0.000033921 0.000303018 0.000124305 -0.000047304 -0.000300707 -0.000008723 0.000006838 -0.000001455 0.000015659 -0.000109397 -0.000006952 -0.000044289 0.000143984 0.000141634 0.000000992 0.000004159 0.000023549 0.000222177 -0.000135036 0.000120355 0.000107669 -0.000086057 0.000096554 -0.000002052 0.000016648 -0.000015165 -0.000013944 0.000021957 0.000001342 -0.000002946 -0.000006280 -0.000000732 -0.000016933 -0.000006591 -0.000006745 0.000002971 0.000001456 0.000008306 0.000007665 0.000010569 -0.000007050 0.000002433 -0.000018965 -0.000027901 -0.000006918 0.000011560 0.000007003 0.000003236 -0.000004998 0.000005573 0.000000940 -0.000014929 -0.000004847 0.000001328 -0.000000850 0.000002557 -0.000000582 -0.000004571 -0.000002035 -0.000001179 -0.000006370 -0.000002374 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000259778 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H8N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.17129999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23840.inp" -scrdir="/scratch/" chk=000259778-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 000259778 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 14 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 14.0030740 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 2 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 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| 0.000321 0.000094 0.054925 0.020609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.8990403986 206 488 206 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302349 0.000000 3.975748 3.750655 0.000000 2.469833 3.656887 2.315616 0.000000 3.651614 4.260532 1.424128 1.329298 0.000000 4.835714 3.404358 2.257264 4.194083 3.649627 0.000000 5.377340 4.884105 1.412026 3.631027 2.474887 2.307696 0.000000 5.739212 4.680617 2.186476 4.486137 3.548095 1.423370 1.348532 0.000000 1.490519 3.742773 5.088471 3.077684 4.403294 6.250476 6.496989 7.037454 0.000000 1.395945 2.320508 2.590647 1.377164 2.333591 3.747989 3.999170 4.467578 2.570045 0.000000 2.252631 1.388138 2.382755 2.527352 2.912465 2.595405 3.600911 3.633754 3.705535 1.430039 0.000000 2.513148 4.511357 5.773690 3.788423 5.041619 6.955100 7.139767 7.706170 1.524204 3.427357 4.502081 0.000000 1.390724 1.358799 4.435983 3.562581 4.528628 4.613648 5.737835 5.775213 2.593004 2.223190 2.163005 3.401687 0.000000 3.569038 2.594240 1.423575 2.888465 2.579122 1.355776 2.303330 2.210365 4.938471 2.403858 1.425222 5.673962 3.579954 0.000000 3.469110 5.136713 6.995982 5.139980 6.385491 7.923309 8.359800 8.803257 2.552880 4.586522 5.448140 1.416300 3.932492 6.714171 0.000000 3.260073 5.144466 5.554833 3.608451 4.675553 6.989706 6.813365 7.527435 2.549858 3.668070 4.813097 1.418304 4.292853 5.726467 2.448251 0.000000 4.688733 6.195848 7.871118 6.090067 7.245306 8.802751 9.170914 9.628854 3.853199 5.651816 6.470193 2.455007 5.108865 7.643306 1.413481 2.828364 0.000000 4.533282 6.199276 6.620469 4.864543 5.792311 7.969939 7.784664 8.475486 3.848575 4.932741 5.942311 2.453093 5.388225 6.789166 2.824710 1.411816 2.448174 0.000000 5.123347 6.664049 7.706895 5.976387 6.991849 8.823270 8.913915 9.480174 4.359572 5.796111 6.684074 2.835385 5.734779 7.676090 2.447985 2.449949 1.413599 1.415012 0.000000 2.085701 4.352070 4.918314 2.704575 3.998440 6.395741 6.285098 6.997653 1.103277 2.676321 4.008701 2.178181 3.383250 5.048726 3.377512 2.751656 4.567397 4.123857 4.865794 0.000000 2.099391 4.052562 5.914814 4.012828 5.320570 6.878890 7.321705 7.769225 1.103448 3.361531 4.302210 2.180011 2.765373 5.619949 2.670848 3.448430 4.073931 4.618945 4.869594 1.789133 0.000000 2.175900 2.163703 5.521404 4.558260 5.590304 5.557288 6.810457 6.784084 2.906558 3.264260 3.217173 3.568014 1.087812 4.613861 3.708175 4.684520 4.885605 5.659723 5.745772 3.853797 2.715208 0.000000 3.617070 5.109822 7.439316 5.643994 6.925662 8.181986 8.827786 9.173758 2.760376 4.912239 5.647902 2.182140 3.816921 7.007958 1.097562 3.444235 2.177293 3.922234 3.440671 3.680995 2.435825 3.319069 0.000000 3.246243 5.117471 4.810788 2.828966 3.782620 6.490684 6.014133 6.860023 2.749235 3.257151 4.501032 2.180285 4.447655 5.216435 3.441329 1.096855 3.925194 2.180219 3.444770 2.588372 3.788155 5.052039 4.349592 0.000000 5.539520 6.879960 8.850179 7.121426 8.286796 9.639808 10.150722 10.536943 4.729485 6.588946 7.309601 3.446091 5.778086 8.525254 2.178052 3.923664 1.095313 3.441579 2.179335 5.503508 4.764593 5.378355 2.504522 5.020479 0.000000 5.305555 6.886142 6.793640 5.185025 5.919663 8.254310 7.830150 8.600049 4.723544 5.468833 6.465684 3.444140 6.213060 7.127476 3.919946 2.175072 3.440990 1.095246 2.180072 4.842683 5.578739 6.590190 5.017457 2.507991 4.347242 0.000000 6.185153 7.616586 8.588874 6.948034 7.890223 9.671854 9.734736 10.293579 5.454994 6.807446 7.642875 3.930808 6.740279 8.576407 3.440943 3.442176 2.179220 2.180714 1.095424 5.940917 5.945155 6.720086 4.345158 4.349475 2.510911 2.511893 0.000000 C11H8N8 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 0 244.17129999999986 AuxInfo=1/0/N:19,17,18,15,16,9,13,12,11,10,14,2,6,4,8,5,7,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2,16.2,17.2/rA:27NN2NN2N2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;;s3;s6s7;s1;s1s4;s2s10;s9;s1s2;s3s6s11;s12;s12;s15;s16;s17s18;s9;s9;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9309242 0.2058813 0.1879266 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= 44974 LenC2= 7497 LenP2D= 25099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -860.501162538581 -859.871866082601 0.629296455980 -860.402530089560 -0.530664006959 -860.661893584011 -0.259363494451 -860.718828765519 -0.056935181508 -860.733271227370 -0.014442461851 -860.738841298286 -0.005570070916 -860.739374881752 -0.000533583465 -860.739546799640 -0.000171917889 -860.739549510917 -0.000002711276 -860.739551877287 -0.000002366371 -860.739520925099 0.000030952188 -860.739521106710 -0.000000181611 -860.739521000141 0.000000106569 -860.739521237468 -0.000000237326 -860.739521257004 -0.000000019536 -860.739521257779 -0.000000000775 -860.739521258000 -0.000000000221 -860.739521257985 0.000000000015 -860.739521257990 -0.000000000005 -860.739521258 20 8.570069521812e+02 -4.587993692295e+03 1.577348178457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746199. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.09D-14 1.19D-09 XBig12= 5.26D+02 1.17D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.09D-14 1.19D-09 XBig12= 3.02D+02 3.25D+00. 81 vectors produced by pass 2 Test12= 1.09D-14 1.19D-09 XBig12= 2.04D+00 1.47D-01. 81 vectors produced by pass 3 Test12= 1.09D-14 1.19D-09 XBig12= 2.41D-03 5.40D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.19D-09 XBig12= 8.45D-07 7.70D-05. 20 vectors produced by pass 5 Test12= 1.09D-14 1.19D-09 XBig12= 9.67D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.19D-09 XBig12= 1.19D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.646 26.117 165.977 1.893 -5.836 107.006 449.319 86.707 423.732 21.558 -51.863 228.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1768.400S 2018-02-20T17:01:39.000+01:00 -14.14681 -14.13239 -14.11918 -14.10157 -14.09410 -14.08357 -14.05295 -14.04802 -10.02451 -10.02415 -10.01614 -10.00359 -9.99133 -9.94960 -9.93754 -9.93397 -9.93298 -9.93268 -9.93223 -1.07770 -1.02202 -0.99665 -0.88795 -0.87723 -0.84486 -0.80735 -0.78872 -0.73982 -0.70269 -0.69222 -0.67832 -0.66340 -0.62873 -0.58726 -0.57745 -0.57355 -0.55069 -0.53604 -0.50343 -0.49695 -0.48465 -0.46770 -0.45317 -0.44456 -0.44250 -0.43101 -0.40317 -0.40085 -0.39570 -0.38865 -0.35487 -0.34981 -0.34215 -0.33393 -0.32688 -0.32300 -0.32007 -0.28721 -0.28131 -0.26950 -0.26107 -0.25789 -0.25393 -0.25221 -0.24884 -0.14811 -0.09756 -0.07469 -0.07056 -0.06555 -0.05154 0.02327 0.04104 0.04724 0.04996 0.05684 0.06053 0.07066 0.08270 0.08478 0.10014 0.10839 0.11716 0.12023 0.12538 0.13029 0.14434 0.15640 0.16154 0.17787 0.18659 0.19151 0.19671 0.20207 0.21898 0.22928 0.23037 0.24068 0.25049 0.25136 0.25939 0.26614 0.27078 0.28062 0.28918 0.29761 0.30357 0.30776 0.31848 0.32329 0.33760 0.34455 0.34720 0.35232 0.35975 0.36549 0.37084 0.37731 0.38325 0.38787 0.39831 0.40444 0.40899 0.42070 0.42422 0.43044 0.43894 0.45205 0.45532 0.46030 0.46796 0.47903 0.48484 0.48590 0.49055 0.52412 0.53150 0.53826 0.57083 0.57898 0.58156 0.59397 0.59980 0.60732 0.61169 0.61694 0.62016 0.64663 0.64996 0.66572 0.67376 0.68990 0.70928 0.73984 0.76057 0.77637 0.80337 0.83707 0.84925 0.85398 0.86784 0.88768 0.91977 0.92586 0.94512 0.96238 0.97207 0.98305 1.00365 1.04770 1.06397 1.08449 1.10678 1.15319 1.16214 1.17507 1.22985 1.25577 1.30252 1.31351 1.32065 1.33507 1.41241 1.41805 1.45464 1.46731 1.53986 22.25800 22.30628 22.42634 22.49646 22.52474 22.53140 22.57243 22.62321 22.64058 22.66253 22.74850 31.27759 31.34835 31.39084 31.43928 31.45146 31.47447 31.50480 31.51384 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 N 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 -0.120048 -0.020744 -0.361209 -0.049656 0.017852 -0.090135 0.008466 -0.064272 -0.582915 0.134992 -0.001663 0.496437 -0.177028 0.255432 -0.401635 -0.356382 -0.220255 -0.225355 -0.227129 0.265432 0.239968 0.279535 0.228266 0.262656 0.234174 0.237115 0.238098 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 19 N N N N N N N N C C C C C C C C C C C -0.120048 -0.020744 -0.361209 -0.049656 0.017852 -0.090135 0.008466 -0.064272 -0.077515 0.134992 -0.001663 0.496437 0.102507 0.255432 -0.173369 -0.093726 0.013919 0.011760 0.010970 0.00000 3.83851021e+00 7.66023749e-01 8.75117739e-01 2.36646349e+02 2.61166988e+01 1.65977093e+02 1.89293495e+00 -5.83649906e+00 1.07006340e+02 -7.0047 -0.0007 -0.0006 0.0004 2.8232 6.3322 13.9507 35.1851 39.1628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0364 35.1633 39.1528 96.7161 159.4168 162.6809 191.8729 249.3579 279.4519 305.8013 355.2028 369.1781 403.4788 440.8943 472.2575 498.4392 551.4475 555.5556 588.8789 616.4001 635.6038 652.1202 653.2444 682.1963 688.9003 710.3369 744.9952 770.1145 785.2302 815.6181 833.9830 840.9298 859.5706 929.0943 939.0333 948.8704 967.3043 985.1370 990.2707 1001.2378 1005.6019 1027.0625 1066.9394 1086.8560 1105.1363 1130.0104 1141.4478 1177.0009 1180.1115 1192.4240 1211.0782 1233.6678 1267.8337 1316.6945 1329.6957 1334.8026 1343.7134 1363.4498 1386.2701 1418.1831 1443.8988 1456.7515 1478.9635 1488.5447 1596.8554 1613.6021 1615.9401 3032.8012 3093.9876 3116.5642 3127.9527 3139.3663 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2.7243 9.1189 9.2034 18.3814 5.7414 6.2361 6.2311 6.2716 6.3329 6.4174 6.5179 6.8031 0.5111 0.9632 0.2578 0.3281 0.3898 0.5034 0.9780 5.4493 0.3453 1.1115 1.5592 3.4459 0.0893 0.5700 4.0587 10.8026 2.6666 0.9322 2.7682 0.1035 26.4002 1.3261 1.5041 26.7683 11.0727 109.6241 10.0951 2.3516 6.1731 11.7192 49.2854 10.2801 0.4660 2.2512 8.9843 16.4837 4.0223 0.3580 0.7145 2.7013 0.6213 5.8267 2.1876 6.9915 84.6956 8.5002 24.6550 0.1857 14.5948 0.9458 8.8439 15.4904 43.2556 37.8285 71.6321 24.7150 7.9896 19.7178 3.2935 70.4341 9.0019 17.7606 20.5294 29.8907 1.5794 2.1245 25.2332 19.2773 2.0608 9.5217 1.0884 5.9938 23.2374 19.3519 1.2756 7 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 0.00 -0.08 -0.06 0.05 -0.10 -0.13 -0.08 0.03 0.07 -0.08 0.00 0.06 -0.11 0.04 0.10 -0.02 0.00 -0.02 -0.11 0.07 0.11 -0.07 0.05 0.06 -0.02 -0.08 -0.02 -0.03 -0.04 -0.01 0.00 -0.05 -0.05 0.03 -0.02 -0.01 0.05 -0.11 -0.13 -0.03 -0.01 -0.01 0.10 0.01 0.17 0.02 0.03 -0.18 0.15 0.07 0.18 0.07 0.09 -0.17 0.13 0.11 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