Gaussian 09 GINC-KIMIK2072 CBGUSER 000276736 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.20549999999992 0 1 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18261.inp" -scrdir="/scratch/" chk=000276736.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276736 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 14 16 3 7 8 11 12 12 13 11 15 14 15 9 17 18 10 19 20 10 21 22 23 24 13 25 14 26 27 28 29 1.741 1.8007 1.4058 1.5085 1.5085 1.4021 1.4381 1.3366 1.402 1.3736 1.351 1.3469 1.3864 1.5403 1.114 1.1064 1.5403 1.1064 1.114 1.5399 1.1037 1.1034 1.1034 1.1037 1.4523 1.0815 1.414 1.1026 1.0968 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 3 3 7 2 2 11 12 11 14 2 2 2 9 9 17 2 2 2 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 3 3 5 3 3 4 4 4 11 1 1 6 5 5 6 1 1 1 27 27 28 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 7 8 8 11 12 12 13 15 15 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 13 13 4 25 25 11 14 14 6 13 13 6 26 26 27 28 29 28 29 29 104.4016 111.8468 111.8446 105.7592 123.8098 129.7109 106.4794 105.9518 114.1162 118.5926 108.3811 104.9228 112.5325 111.4198 112.7782 106.5486 108.3801 112.5314 104.9234 112.7779 111.421 106.5495 106.3227 110.8871 111.2789 111.277 111.1499 106.0105 106.3225 111.2781 110.8877 111.1494 111.2775 106.0109 131.4674 105.0321 123.5004 112.1954 121.5823 126.2223 110.3412 133.1862 116.4726 120.5381 119.0029 120.459 126.8593 117.3832 115.7575 107.9896 111.8763 111.8759 108.9794 108.9807 107.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 16 16 14 14 14 7 7 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 12 12 2 2 11 11 13 13 12 12 15 15 11 11 15 15 14 14 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 5 5 4 4 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 16 16 16 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 13 27 28 29 11 12 11 12 9 17 18 9 17 18 10 19 20 10 19 20 5 13 5 13 4 25 4 25 3 25 11 14 3 13 6 26 1 13 5 26 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 4 14 4 14 1 6 1 6 -0.0069 179.9954 179.9933 60.0687 -60.0809 -120.8257 59.1656 120.7521 -59.2565 -100.3841 140.4839 25.0354 21.5996 -97.5323 147.0191 100.3808 -25.0368 -140.4861 -21.6043 -147.0219 97.5288 -0.0094 179.9932 179.9975 0.0001 -179.9914 0.0093 0.0011 -179.9982 -0.0018 179.9974 0.0018 -179.9994 179.9999 -0.0031 0.0018 -179.9993 -179.9994 -0.0016 0.0005 -179.9984 -13.3799 -134.4754 107.7864 101.5717 -19.5238 -137.262 -138.6548 100.2497 -17.4886 13.3922 -107.7729 134.4886 138.6647 17.4996 -100.2389 -101.5601 137.2748 19.5362 -0.0074 121.2401 -120.8534 120.8376 -117.9148 -0.0084 -121.2563 -0.0088 117.8977 -0.0012 179.9998 -179.9989 0.0021 -0.0006 -179.9983 179.9982 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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= 8001 NPrTT= 40277 LenC2= 7112 LenP2D= 23378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.78D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00186 0.00295 0.00554 0.00789 0.01167 0.01506 0.01651 0.01698 0.01806 0.01952 0.02089 0.02127 0.02583 0.02956 0.03291 0.04144 0.04385 0.04744 0.04797 0.04954 0.04998 0.05316 0.05697 0.06233 0.06988 0.07063 0.08155 0.08616 0.09418 0.09745 0.10029 0.10406 0.11009 0.12064 0.13789 0.15393 0.15961 0.15999 0.16197 0.17615 0.20135 0.21075 0.21543 0.22543 0.22975 0.24279 0.24745 0.25093 0.26159 0.26516 0.26921 0.27324 0.29001 0.29543 0.30968 0.31987 0.32219 0.32897 0.33046 0.33152 0.33251 0.33400 0.33568 0.33780 0.33808 0.33885 0.34147 0.34887 0.35427 0.36118 0.36807 0.40436 0.42144 0.43478 0.46664 0.48106 0.49244 0.52011 0.53231 0.55419 RFO step: Lambda=-1.03165198D-07. 1 2 0.00089230 0.00000073 0.00000176 0.00000167 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 A50 A51 A52 A53 A54 A55 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 D72 D73 D74 D75 D76 3.42012 3.55748 2.69152 2.83593 2.83656 2.65143 2.67085 2.53732 2.66129 2.57055 2.57526 2.57445 2.59684 2.94182 2.08882 2.08001 2.96919 2.08127 2.08680 2.95729 2.08494 2.08827 2.08672 2.08552 2.70708 2.05592 2.68405 2.06699 2.08065 2.07581 2.07587 1.74233 1.97969 1.98394 1.83773 2.16107 2.26394 1.85798 1.81997 1.95617 2.07114 1.85244 1.86284 1.92098 1.93174 2.00169 1.88936 1.87417 1.91696 1.86906 1.98856 1.92816 1.88356 1.82152 1.95149 1.92468 1.95923 1.93524 1.87266 1.83756 1.94896 1.92646 1.94097 1.94056 1.87061 2.25210 1.83107 2.20001 1.97620 2.13146 2.17521 1.93951 2.31672 2.02695 2.09923 2.10116 2.08279 2.22931 2.03203 2.02185 1.83635 1.91594 1.91574 1.94036 1.94013 1.91398 -0.00277 3.13771 3.14046 1.05117 -1.05380 -1.92098 1.24472 2.26337 -0.85412 -1.56781 2.65428 0.60776 0.61208 -1.44901 2.78766 1.70287 -0.46817 -2.50918 -0.47436 -2.64540 1.59677 0.02338 -3.12270 -3.13754 -0.00044 3.11502 -0.00099 -0.00569 -3.12170 0.00916 3.12442 -0.00932 3.13721 3.14026 0.00403 -0.00277 3.13855 -3.14030 0.00239 -0.00032 3.14155 -0.50515 -2.62704 1.57413 1.50967 -0.61221 -2.69423 -2.62993 1.53138 -0.55064 0.15627 -1.95218 2.25202 2.28323 0.17477 -1.90421 -1.87634 2.29839 0.21941 0.20807 2.32176 -1.87834 2.32483 -1.84467 0.23842 -1.86404 0.24964 2.33273 0.00608 -3.13955 -3.13982 -0.00226 -0.00524 3.13526 3.14148 -0.00122 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00008 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00012 -0.00004 -0.00008 -0.00015 -0.00006 0.00005 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00004 0.00033 -0.00005 0.00005 -0.00021 0.00003 -0.00004 0.00029 -0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00007 0.00044 0.00011 0.00021 0.00010 -0.00005 -0.00003 -0.00006 -0.00005 -0.00001 0.00027 0.00014 -0.00003 -0.00006 -0.00018 -0.00012 -0.00013 0.00001 0.00001 0.00017 0.00000 -0.00006 0.00036 -0.00037 0.00024 0.00002 0.00005 -0.00027 0.00008 -0.00032 0.00016 -0.00013 0.00045 -0.00022 -0.00001 -0.00001 0.00002 0.00006 -0.00014 0.00009 0.00004 -0.00008 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00001 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0.00020 0.00135 0.00114 0.00002 -0.00019 -0.00024 -0.00004 0.00038 0.00031 -0.00002 -0.00014 0.00019 0.00044 -0.00008 -0.00053 0.00015 -0.00010 0.00085 0.00090 0.00127 0.00123 0.00127 0.00165 0.00100 0.00104 0.00142 0.00138 0.00161 0.00210 0.00131 0.00154 0.00203 0.00114 0.00137 0.00187 -0.00131 -0.00179 -0.00171 -0.00173 -0.00221 -0.00213 -0.00172 -0.00220 -0.00212 -0.00036 -0.00031 -0.00027 -0.00021 0.00017 0.00062 0.00011 0.00055 3.42010 3.55736 2.69155 2.83596 2.83657 2.65146 2.67087 2.53727 2.66122 2.57053 2.57528 2.57436 2.59685 2.94209 2.08874 2.08007 2.96905 2.08134 2.08669 2.95758 2.08488 2.08830 2.08678 2.08551 2.70711 2.05586 2.68407 2.06701 2.08072 2.07583 2.07588 1.74227 1.97989 1.98362 1.83782 2.16125 2.26383 1.85793 1.81994 1.95617 2.07119 1.85236 1.86315 1.92100 1.93185 2.00149 1.88923 1.87403 1.91695 1.86927 1.98863 1.92828 1.88332 1.82158 1.95106 1.92490 1.95935 1.93548 1.87248 1.83763 1.94854 1.92652 1.94094 1.94111 1.87040 2.25210 1.83105 2.20002 1.97626 2.13119 2.17543 1.93955 2.31669 2.02693 2.09931 2.10109 2.08278 2.22927 2.03209 2.02183 1.83638 1.91586 1.91562 1.94041 1.94020 1.91403 -0.00303 3.13791 3.14081 1.05149 -1.05343 -1.92032 1.24385 2.26400 -0.85502 -1.56753 2.65432 0.60777 0.61215 -1.44918 2.78745 1.70203 -0.46900 -2.50985 -0.47531 -2.64634 1.59599 0.02226 -3.12371 -3.13744 -0.00023 3.11637 0.00015 -0.00567 -3.12188 0.00892 3.12439 -0.00894 3.13752 3.14025 0.00389 -0.00258 3.13899 -3.14039 0.00185 -0.00017 3.14144 -0.50431 -2.62614 1.57540 1.51089 -0.61094 -2.69258 -2.62893 1.53242 -0.54923 0.15765 -1.95058 2.25412 2.28454 0.17631 -1.90218 -1.87520 2.29976 0.22127 0.20676 2.31997 -1.88005 2.32310 -1.84688 0.23629 -1.86576 0.24744 2.33061 0.00571 -3.13986 -3.14009 -0.00248 -0.00507 3.13587 3.14158 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.005644 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.906049e-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 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 14 16 3 7 8 11 12 12 13 11 15 14 15 9 17 18 10 19 20 10 21 22 23 24 13 25 14 26 27 28 29 1.8098 1.8825 1.4243 1.5007 1.501 1.4031 1.4134 1.3427 1.4083 1.3603 1.3628 1.3623 1.3742 1.5567 1.1054 1.1007 1.5712 1.1014 1.1043 1.5649 1.1033 1.1051 1.1042 1.1036 1.4325 1.0879 1.4203 1.0938 1.101 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 3 3 7 2 2 11 12 11 14 2 2 2 9 9 17 2 2 2 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 3 3 5 3 3 4 4 4 11 1 1 6 5 5 6 1 1 1 27 27 28 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 7 8 8 11 12 12 13 15 15 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 13 13 4 25 25 11 14 14 6 13 13 6 26 26 27 28 29 28 29 29 99.828 113.428 113.6714 105.2943 123.82 129.7143 106.4547 104.2764 112.08 118.6677 106.137 106.7327 110.0638 110.6808 114.6883 108.2522 107.3822 109.8335 107.0891 113.9359 110.4757 107.9198 104.3655 111.8123 110.2763 112.2554 110.8811 107.2957 105.2847 111.6673 110.378 111.2093 111.1858 107.1782 129.0357 104.9124 126.0513 113.2278 122.1239 124.6306 111.1258 132.7381 116.1356 120.2772 120.3878 119.3349 127.7301 116.4265 115.8435 105.2152 109.7752 109.7637 111.1743 111.1615 109.6627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 16 16 14 14 14 7 7 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 12 12 2 2 11 11 13 13 12 12 15 15 11 11 15 15 14 14 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 5 5 4 4 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 14 14 16 16 16 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 13 27 28 29 11 12 11 12 9 17 18 9 17 18 10 19 20 10 19 20 5 13 5 13 4 25 4 25 3 25 11 14 3 13 6 26 1 13 5 26 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 4 14 4 14 1 6 1 -0.1588 179.7777 179.9352 60.2277 -60.3784 -110.064 71.317 129.6814 -48.9375 -89.829 152.0792 34.8223 35.0697 -83.0221 159.7209 97.5674 -26.8241 -143.7656 -27.1787 -151.5702 91.4883 1.3397 -178.9173 -179.768 -0.0249 178.4776 -0.0565 -0.3261 -178.8602 0.5249 179.0161 -0.5338 179.7487 179.9239 0.2309 -0.1587 179.8257 -179.9261 0.1367 -0.0182 179.9974 -28.9432 -150.518 90.1912 86.4976 -35.0772 -154.368 -150.6838 87.7414 -31.5494 8.9536 -111.8519 129.0312 130.8193 10.0138 -109.1031 -107.5066 131.6879 12.571 11.9216 133.027 -107.6209 133.2029 -105.6917 13.6604 -106.8019 14.3035 133.6556 0.3483 -179.8828 -179.8986 -0.1296 -0.3002 179.6369 179.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.20549999999992 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.352178 0.000000 4.979083 1.405818 0.000000 3.256322 3.667452 2.303639 0.000000 4.584277 3.097051 2.530471 3.650976 0.000000 2.688564 5.187033 4.120776 3.756044 2.448382 0.000000 7.166379 1.508497 2.414580 4.330789 4.184264 6.183455 0.000000 7.166226 1.508503 2.414554 4.331160 4.183233 6.182710 2.405663 0.000000 7.994630 2.472568 3.296061 4.864420 5.474238 7.359441 1.540329 2.465152 0.000000 7.994451 2.472555 3.295988 4.864531 5.473704 7.358982 2.465157 1.540326 1.539857 0.000000 4.050864 2.477069 1.402118 2.343165 1.373570 2.747681 3.540820 3.540287 4.640356 4.640041 0.000000 4.544252 2.574422 1.438058 1.336607 3.632629 4.526350 3.150429 3.151059 3.550907 3.551167 2.275498 0.000000 2.723540 3.628663 2.265240 1.402042 2.489550 2.396774 4.521195 4.521010 5.411377 5.411198 1.452281 2.186844 0.000000 1.741003 4.869005 3.584393 2.584300 2.843276 1.346932 5.791116 5.790711 6.786098 6.785801 2.437066 3.585533 1.413995 0.000000 3.970246 4.416808 3.655275 4.106577 1.351000 1.386443 5.460914 5.459907 6.750888 6.750327 2.286553 4.482702 2.727238 2.350295 0.000000 1.800659 7.666703 6.374836 4.960366 5.324098 2.931992 8.546289 8.545829 9.526923 9.526577 5.216798 6.183704 4.140924 2.798730 4.305389 0.000000 7.933282 2.093304 3.225482 5.295039 4.449272 6.641657 1.113955 2.922041 2.206075 3.088379 4.130224 4.178617 5.286385 6.448989 5.737817 9.183683 0.000000 6.717457 2.186026 2.522027 4.024681 4.179471 5.902509 1.106364 3.335688 2.217260 3.354820 3.462511 3.025041 4.237526 5.445814 5.321308 8.095661 1.779608 0.000000 6.717168 2.186017 2.521972 4.025368 4.177666 5.901143 3.335689 1.106363 3.354863 2.217253 3.461552 3.026176 4.237173 5.445056 5.319501 8.094811 3.956502 4.116444 0.000000 7.933148 2.093316 3.225479 5.295445 4.448094 6.640829 2.922014 1.113953 3.088288 2.206086 4.129684 4.179230 5.286220 6.448572 5.736656 9.183188 3.033406 3.956491 1.779616 0.000000 9.046229 3.314642 4.306010 5.946597 6.305381 8.305698 2.191591 3.230186 1.103721 2.196095 5.599311 4.643665 6.450606 7.802679 7.608539 10.549501 2.366780 2.838689 4.206406 3.563947 0.000000 7.803586 3.137653 3.557847 4.621443 5.914470 7.526336 2.196294 3.231699 1.103402 2.194253 4.902430 3.383086 5.401326 6.788310 7.101682 9.425951 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74103 1.22737 0.97740 1.00750 1.08671 0.81157 1.78959 1.79833 1.80946 0.21150 0.21052 0.20904 0.59779 0.70430 0.84222 0.23498 0.52336 0.88275 1.15960 0.83053 0.85696 0.77894 0.84736 1.18512 0.91187 0.03564 0.37547 0.05884 1.15928 0.83093 0.83615 0.70329 0.93502 0.96275 1.15215 0.09081 0.12468 0.42021 1.15981 0.83026 0.89011 0.75797 0.93925 1.09973 0.86899 -0.03438 0.23559 0.28429 1.15975 0.83034 0.89001 0.72094 1.01941 1.04479 0.86513 0.01551 0.13948 0.28813 1.15971 0.83036 0.87985 0.74878 1.14269 0.92370 0.87493 0.25740 -0.12434 0.30704 1.17437 0.81416 0.73679 0.62907 0.85694 0.92609 0.84031 0.14004 0.17695 0.11899 1.17437 0.81416 0.73678 0.62910 0.86756 0.92816 0.82761 0.14579 0.17603 0.11407 1.17428 0.81427 0.72739 0.60671 0.90357 0.90880 0.85879 0.18006 0.20228 0.08660 1.17428 0.81427 0.72741 0.60666 0.90065 0.90708 0.86343 0.17573 0.19964 0.09343 1.17431 0.81411 0.76647 0.27325 0.84388 0.90596 0.82328 -0.01134 0.06352 0.20451 1.17443 0.81412 0.77970 0.43984 0.92654 0.81506 0.81714 0.09871 0.11395 0.22255 1.17425 0.81399 0.75605 0.36874 0.91823 0.85074 0.85485 -0.17934 0.10982 0.23045 1.17433 0.81392 0.75390 0.65885 0.92300 0.89498 0.78860 0.12317 -0.00130 0.25346 1.17447 0.81422 0.78186 0.48234 0.85162 0.94308 0.75612 0.20089 0.16732 0.21270 1.17418 0.81436 0.72660 0.80735 0.83204 0.93886 0.96990 0.14699 0.18580 0.26878 0.51159 0.24521 0.51128 0.23939 0.51128 0.23942 0.51159 0.24523 0.51446 0.24241 0.51636 0.24862 0.51636 0.24865 0.51447 0.24243 0.51492 0.21250 0.51099 0.24670 0.50645 0.24282 0.50525 0.21364 0.50525 0.21364 -3.8430 0.5016 0.1343 3.8779 -74.9943 -111.4698 -99.4248 -4.4399 -0.4268 -0.2078 20.3020 -16.1735 -4.1285 -4.4399 -0.4268 -0.2078 -41.5101 -30.4005 36.8904 -25.6687 5.2765 8.3110 -29.5827 -10.0002 13.5741 0.1414 -4704.3286 -949.8011 -321.2261 14.4008 64.1978 -201.4085 2.5310 87.0745 -0.1329 -1049.5027 -946.8888 -215.1446 -6.3300 26.7215 -44.1639 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 0 222.20549999999992 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438345 0.000000 5.048676 1.424288 0.000000 3.333495 3.683051 2.301573 0.000000 4.673845 3.055264 2.494600 3.651802 0.000000 2.760034 5.170240 4.098760 3.768305 2.457133 0.000000 7.251007 1.500709 2.445486 4.426363 4.000689 6.071751 0.000000 7.306158 1.501041 2.449169 4.339440 4.259476 6.270905 2.386134 0.000000 7.889836 2.444222 3.190747 4.726536 5.285918 7.162228 1.556746 2.492823 0.000000 8.088140 2.476096 3.305809 4.849352 5.483127 7.387048 2.466039 1.571230 1.564933 0.000000 4.112091 2.494348 1.403078 2.343003 1.360275 2.720571 3.493828 3.630333 4.501470 4.677066 0.000000 4.621680 2.568782 1.413352 1.342691 3.590865 4.510493 3.266345 3.113416 3.437257 3.514620 2.256017 0.000000 2.809552 3.628814 2.248388 1.408297 2.489188 2.401933 4.516591 4.570448 5.241487 5.417702 1.432527 2.172260 0.000000 1.809848 4.873470 3.574158 2.591447 2.864091 1.362341 5.756421 5.868492 6.606115 6.811246 2.421162 3.578288 1.420338 0.000000 4.034177 4.387528 3.623771 4.103083 1.362767 1.374190 5.292917 5.552310 6.554362 6.774757 2.258568 4.446268 2.717617 2.353845 0.000000 1.882536 7.689311 6.398436 5.055988 5.315524 2.898561 8.531941 8.660615 9.381415 9.607514 5.210321 6.255083 4.196151 2.825353 4.252583 0.000000 8.122513 2.104547 3.310974 5.439996 4.393289 6.658772 1.105358 2.783926 2.204697 2.937714 4.192579 4.301908 5.376035 6.529094 5.704497 9.275722 0.000000 6.803321 2.144068 2.556278 4.234220 3.802960 5.658256 1.100695 3.338547 2.250863 3.424208 3.321641 3.290509 4.226526 5.357139 4.960460 8.026273 1.787587 0.000000 6.859275 2.141947 2.519632 3.988652 4.298536 6.030916 3.310891 1.101362 3.344649 2.255202 3.558712 2.921049 4.284008 5.539865 5.462923 8.241409 3.827049 4.126972 0.000000 8.109022 2.108735 3.283963 5.318324 4.596851 6.788548 2.867675 1.104287 3.147347 2.214072 4.266241 4.148454 5.369342 6.571645 5.903825 9.330663 2.838213 3.887127 1.783500 0.000000 8.909377 3.373527 4.242990 5.779872 6.182950 8.130171 2.217455 3.347301 1.103300 2.230276 5.503162 4.514857 6.282980 7.622631 7.462841 10.380023 2.437340 2.802896 4.277850 3.764252 0.000000 7.406184 2.952484 3.214951 4.221444 5.471813 7.038624 2.199310 3.146287 1.105066 2.214266 4.495170 3.036775 4.948995 6.314675 6.628677 8.998230 3.083202 2.462747 3.756627 4.003903 1.778595 0.000000 7.959277 3.176728 3.616115 4.655972 5.983921 7.625513 3.313352 2.229197 2.217819 1.104246 4.994878 3.397312 5.469668 6.879725 7.190982 9.595152 3.957586 4.119823 2.432332 3.021556 2.888997 2.372233 0.000000 9.160609 3.281433 4.306388 5.942311 6.310451 8.343757 3.129735 2.212315 2.217042 1.103610 5.635258 4.610711 6.465661 7.841621 7.637142 10.647226 3.254722 4.160176 2.921744 2.352742 2.394091 3.024944 1.776840 0.000000 5.483797 2.907157 2.194649 2.155622 4.589983 5.592923 3.347077 3.045061 3.006996 2.981026 3.293558 1.087944 3.230357 4.612645 5.517228 7.204763 4.404086 3.534056 2.888862 4.147937 4.035966 2.452000 2.605274 4.063636 0.000000 4.856271 5.114607 4.553056 5.196250 2.092921 2.096483 5.966725 6.273017 7.331957 7.558931 3.254457 5.488583 3.810876 3.320252 1.093803 4.702815 6.212617 5.638129 6.239746 6.470195 8.176981 7.501374 8.063913 8.345272 6.544924 0.000000 2.417473 8.643545 7.309601 5.748216 6.386993 3.991529 9.463307 9.568319 10.226668 10.449518 6.193054 7.019096 5.069929 3.775004 5.351129 1.101033 10.252668 8.941943 9.104362 10.283618 11.227176 9.767127 10.356994 11.507428 7.900632 5.794087 0.000000 2.479889 7.694341 6.470574 5.353193 5.165977 2.779431 8.407272 8.808861 9.366134 9.743069 5.222651 6.467012 4.370069 2.997914 4.028066 1.098469 9.090157 7.797745 8.518693 9.445367 10.308994 9.007715 9.830281 10.773245 7.454422 4.350346 1.814561 0.000000 2.479757 7.688934 6.470002 5.348568 5.168960 2.783678 8.673293 8.585234 9.581560 9.669369 5.222719 6.465288 4.369172 2.999157 4.032400 1.098505 9.351441 8.270883 8.103961 9.162685 10.605164 9.304150 9.692018 10.666651 7.447919 4.355848 1.814452 1.795939 0.000000 1.3322998 0.2431001 0.2178093 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= 187 187 187 187 187 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 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 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 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 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= 8001 NPrTT= 40277 LenC2= 7122 LenP2D= 23411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1059.42512017449 -1059.41450301431 0.010617160178 -1059.62015637646 -0.205653362144 -1059.61443762597 0.005718750481 -1059.66178481755 -0.047347191578 -1059.66797805876 -0.006193241211 -1059.66841273103 -0.000434672262 -1059.66845369612 -0.000040965092 -1059.66845804378 -0.000004347665 -1059.66839421806 0.000063825718 -1059.66839425614 -0.000000038079 -1059.66839456533 -0.000000309189 -1059.66839489526 -0.000000329931 -1059.66839490593 -0.000000010670 -1059.66839490629 -0.000000000357 -1059.66839490650 -0.000000000208 -1059.66839490651 -0.000000000015 -1059.66839490651 0.000000000003 -1059.66839491 18 1.055843063344e+03 -4.853957798188e+03 1.554322114351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51193544e+00 1.97340460e-01 5.28476245e-02 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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001966311 0.042861324 0.001072100 -0.006133580 0.012622963 0.000501647 0.020079562 0.010061246 -0.000405313 0.003042754 0.008321505 0.000107002 -0.017362678 0.002716701 0.000612501 -0.000983757 -0.021354829 -0.000463282 -0.001929997 -0.019155075 -0.009563665 -0.001696511 -0.019455817 0.008831684 -0.008212336 0.006197080 -0.008295959 -0.007444281 0.005806935 0.008998092 0.020636947 0.005447790 -0.000538363 0.004372537 -0.020763316 -0.000633108 -0.023376586 -0.012482669 0.000433215 -0.010280009 -0.007680310 0.000144681 0.009586685 0.006524453 -0.000131495 0.022334425 -0.021158799 -0.001201282 -0.000863771 0.005755372 0.000306140 0.003367016 -0.002153838 0.005344031 0.003088604 -0.001898579 -0.005659848 -0.000855805 0.005740865 0.000029959 0.000322594 -0.000482362 -0.000632097 0.001268211 0.000989773 0.000047689 0.001275942 0.000984195 -0.000063988 0.000359663 -0.000510348 0.000578016 -0.003150165 0.003701013 0.000188416 -0.002649646 0.005387730 0.000213069 -0.000638636 0.004572325 0.000128798 -0.001163206 -0.000249468 -0.001924598 -0.001027665 -0.000345858 0.001975958 0.042861324 0.009448304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.67875842377 -1059.67881281487 -0.000054391105 -1059.67881270757 0.000000107304 -1059.67885528347 -0.000042575900 -1059.67885520746 0.000000076008 -1059.67885548639 -0.000000278932 -1059.67885584601 -0.000000359617 -1059.67885587854 -0.000000032535 -1059.67885587868 -0.000000000132 -1059.67885587892 -0.000000000248 -1059.67885587892 0.000000000001 -1059.67885588 11 1.055582728717e+03 -4.846358900234e+03 1.550661732449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096856 -14.094364 -14.050299 -14.011149 -14.010263 -14.006887 -9.982041 -9.981092 -9.977362 -9.965969 -9.947983 -9.941628 -9.940089 -9.916385 -9.915871 -9.914999 -7.697854 -5.721030 -5.715397 -5.707788 -0.979328 -0.910694 -0.887818 -0.831110 -0.790321 -0.734318 -0.708270 -0.698379 -0.677910 -0.627045 -0.600163 -0.591589 -0.581350 -0.544537 -0.518955 -0.503478 -0.480435 -0.464436 -0.446765 -0.436118 -0.417947 -0.410371 -0.404041 -0.400094 -0.383810 -0.378221 -0.367653 -0.352487 -0.346516 -0.343388 -0.326558 -0.324427 -0.310848 -0.300952 -0.293218 -0.266354 -0.247886 -0.244556 -0.238431 -0.206243 -0.199277 -0.197815 -0.078054 -0.047728 -0.018980 0.003958 0.030598 0.047664 0.061504 0.070094 0.077837 0.089132 0.090529 0.103814 0.116180 0.120024 0.121457 0.130119 0.138203 0.144611 0.162333 0.168270 0.169518 0.179089 0.183524 0.199925 0.200658 0.207944 0.214560 0.221321 0.236096 0.240853 0.244770 0.246912 0.250686 0.260716 0.262587 0.268175 0.276354 0.283857 0.290890 0.300426 0.303452 0.309621 0.317956 0.321451 0.323685 0.340153 0.349243 0.360456 0.366568 0.372310 0.376111 0.399197 0.403387 0.419994 0.426005 0.438267 0.447350 0.451874 0.465808 0.478199 0.484793 0.496513 0.516644 0.524290 0.542874 0.563824 0.572049 0.604688 0.608687 0.633889 0.640606 0.645239 0.669318 0.687249 0.691430 0.710049 0.734318 0.748636 0.785683 0.794116 0.821231 0.839953 0.856303 0.888010 0.898535 0.908387 0.930136 0.933212 0.955712 0.970323 0.985300 1.012944 1.036872 1.061786 1.072925 1.081158 1.088299 1.107671 1.124255 1.154991 1.156840 1.174871 1.207628 1.218909 1.221662 1.248729 1.388157 1.412446 1.430717 1.460143 1.499047 1.550446 5.117997 5.137344 5.225833 7.453537 22.360173 22.458904 22.465357 22.493677 22.550938 22.564788 22.583510 22.603533 22.650697 22.708742 31.445162 31.495091 31.521262 31.534638 31.550084 191.709850 121.096051 22.045586 22.049112 22.046854 22.046032 22.045768 15.952962 15.954896 15.954493 15.956061 15.951761 15.957864 15.957636 15.956327 15.958422 15.958019 18.392793 17.452873 17.461634 17.472425 1.844141 1.828167 1.851608 2.043708 1.954303 1.958443 1.715686 1.788940 1.450715 1.632951 1.700888 1.761445 1.708356 1.388956 1.804561 1.395467 1.697964 1.471767 1.088321 1.153098 1.415384 1.373083 1.411317 1.119932 1.321676 1.030290 1.263169 1.340640 1.351014 1.388441 1.267711 1.300720 1.381925 1.153658 1.907121 1.989649 1.743679 1.495184 1.936937 1.939522 1.875359 1.877898 1.767071 1.896493 1.937799 1.961028 2.476736 1.847486 1.532343 1.242146 1.338369 2.078053 1.403462 1.564007 1.284810 1.226689 1.531555 1.588983 1.689594 1.688890 1.583668 1.459756 0.945538 1.398682 1.571589 1.492426 1.233633 1.409756 1.932837 1.497909 1.188760 1.663759 1.275986 1.518191 1.408548 1.440104 1.374725 1.478056 1.868465 1.643786 1.345533 1.555570 1.351502 1.630317 1.513069 1.575188 1.456548 1.477236 2.164378 2.303889 1.936024 2.579195 2.080978 2.048353 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22730 0.97842 1.00706 1.08958 0.84497 1.78871 1.79643 1.80957 0.21209 0.21114 0.20938 0.57912 0.67456 0.83852 0.28549 0.53581 0.90385 1.15955 0.83062 0.85141 0.76183 0.85678 1.17628 0.91990 0.05119 0.36149 0.05540 1.15927 0.83093 0.83605 0.70127 0.93539 0.96698 1.15089 0.10362 0.10634 0.41666 1.15986 0.83021 0.89332 0.76999 0.92970 1.08954 0.87559 -0.03102 0.23640 0.28612 1.15979 0.83028 0.89387 0.73146 1.01524 1.04130 0.86371 0.02402 0.13483 0.28050 1.15972 0.83036 0.88098 0.75079 1.14134 0.92227 0.87355 0.25475 -0.12311 0.30665 1.17438 0.81415 0.73810 0.62972 0.86909 0.91777 0.83366 0.17142 0.13975 0.12940 1.17437 0.81417 0.73680 0.63249 0.85681 0.92338 0.84129 0.13712 0.19296 0.10767 1.17432 0.81427 0.72673 0.62226 0.90449 0.89335 0.85580 0.19201 0.16025 0.10213 1.17433 0.81427 0.72672 0.61774 0.89816 0.90287 0.84906 0.17527 0.20487 0.09559 1.17429 0.81406 0.76931 0.25716 0.84299 0.91470 0.83131 -0.00599 0.05877 0.20295 1.17442 0.81412 0.78018 0.43571 0.92974 0.82153 0.81426 0.09609 0.11708 0.21945 1.17425 0.81398 0.75695 0.36581 0.91814 0.85560 0.85231 -0.19923 0.10904 0.22708 1.17441 0.81394 0.74774 0.70205 0.90604 0.87604 0.77467 0.11654 0.00964 0.24884 1.17446 0.81421 0.78265 0.47640 0.85158 0.94558 0.75983 0.20213 0.17151 0.21256 1.17428 0.81433 0.72838 0.81045 0.81135 0.91421 0.96532 0.16905 0.17490 0.26196 0.51406 0.25425 0.51370 0.22718 0.51391 0.24561 0.51476 0.23481 0.51317 0.25170 0.51588 0.25660 0.51527 0.25073 0.51476 0.24945 0.51275 0.21502 0.51506 0.23859 0.50618 0.25292 0.50527 0.21308 0.50527 0.21303 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.266934 -0.024442 -0.207400 -0.039701 0.024998 0.002709 -0.417439 -0.417069 -0.445607 -0.458872 0.140454 -0.202574 0.126070 -0.369918 -0.390896 -0.824227 0.231686 0.259125 0.240483 0.250435 0.235121 0.227516 0.233999 0.235782 0.272224 0.246353 0.240899 0.281651 0.281705 0.00000 -1.53199027e+00 2.02439484e-02 -1.39946018e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8939 0.0515 -0.0356 3.8944 -76.1464 -111.5598 -99.6526 -4.1682 -1.1937 -0.0156 19.6398 -15.7735 -3.8663 -4.1682 -1.1937 -0.0156 -46.5844 -40.9932 29.9035 -26.5606 -4.0190 5.5999 -29.6534 -13.8195 9.8788 -2.1842 -4739.5921 -971.0153 -326.0868 -23.4807 78.2131 -231.6492 -17.6519 101.4287 -23.1121 -1050.6508 -949.0344 -218.1472 -13.5384 26.7912 -56.8215 0 -1059.6788559 8.895E-9 2.266E-5 14.6017394,-11.7272251,-2.8745143,-3.0989914,-0.8874602,-0.011572 C01 [X(C10H13N5S1)] -1.5319903 0.0202439 -0.0139946 @ 0.000024538 0.000000433 -0.000012590 -0.000036042 0.000022664 -0.000054967 0.000017370 -0.000010601 0.000053846 0.000005882 0.000005422 -0.000059727 -0.000006369 -0.000002670 -0.000000105 -0.000003005 0.000031149 -0.000035460 -0.000032602 -0.000070542 -0.000013628 -0.000023770 -0.000006664 0.000027899 0.000013893 0.000027676 -0.000021284 -0.000009554 -0.000051821 0.000015283 0.000011407 0.000016630 -0.000027509 0.000022415 0.000004558 0.000042629 -0.000006696 0.000009239 0.000015380 0.000004533 -0.000024530 0.000053777 -0.000016166 -0.000002638 0.000012211 -0.000021382 0.000003177 -0.000000738 0.000006458 0.000012593 -0.000023867 -0.000001502 -0.000000690 -0.000014402 0.000005042 -0.000011562 0.000024923 0.000017660 0.000030835 0.000012684 0.000029024 0.000001231 -0.000008020 -0.000011595 0.000012699 -0.000021897 0.000005734 -0.000003972 0.000026638 0.000006133 0.000004463 0.000042579 -0.000001943 -0.000026678 0.000000646 0.000007550 -0.000000793 -0.000015238 0.000011368 0.000021233 -0.000003879 -0.000008162 0.000005507 -0.000015006 -0.000010220 0.000003655 -0.000000181 222.20549999999992 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000276736 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.20549999999992 0 1 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20508.inp" -scrdir="/scratch/" chk=000276736-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276736 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000451 0.000084 0.090338 0.031830 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.787570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.4356106125 194 448 194 62 62 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 0 222.20549999999992 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438345 0.000000 5.048676 1.424288 0.000000 3.333495 3.683051 2.301573 0.000000 4.673845 3.055264 2.494600 3.651802 0.000000 2.760034 5.170240 4.098760 3.768304 2.457133 0.000000 7.251007 1.500710 2.445487 4.426363 4.000690 6.071751 0.000000 7.306158 1.501040 2.449169 4.339440 4.259476 6.270905 2.386134 0.000000 7.889836 2.444222 3.190747 4.726536 5.285917 7.162227 1.556746 2.492823 0.000000 8.088140 2.476096 3.305809 4.849352 5.483127 7.387048 2.466039 1.571230 1.564933 0.000000 4.112091 2.494348 1.403078 2.343003 1.360274 2.720571 3.493829 3.630332 4.501470 4.677066 0.000000 4.621681 2.568781 1.413352 1.342691 3.590865 4.510493 3.266345 3.113415 3.437256 3.514620 2.256018 0.000000 2.809553 3.628814 2.248388 1.408297 2.489188 2.401932 4.516591 4.570448 5.241487 5.417702 1.432527 2.172261 0.000000 1.809848 4.873470 3.574158 2.591447 2.864090 1.362340 5.756422 5.868492 6.606115 6.811246 2.421163 3.578289 1.420338 0.000000 4.034177 4.387528 3.623771 4.103082 1.362768 1.374190 5.292917 5.552310 6.554362 6.774758 2.258567 4.446269 2.717617 2.353844 0.000000 1.882536 7.689311 6.398435 5.055988 5.315524 2.898561 8.531941 8.660614 9.381414 9.607513 5.210321 6.255083 4.196150 2.825353 4.252582 0.000000 8.122514 2.104548 3.310975 5.439995 4.393289 6.658772 1.105358 2.783926 2.204697 2.937715 4.192579 4.301908 5.376035 6.529094 5.704497 9.275721 0.000000 6.803321 2.144069 2.556279 4.234220 3.802960 5.658255 1.100696 3.338547 2.250863 3.424209 3.321641 3.290509 4.226526 5.357139 4.960460 8.026273 1.787587 0.000000 6.859275 2.141946 2.519632 3.988652 4.298536 6.030916 3.310891 1.101362 3.344649 2.255201 3.558712 2.921048 4.284008 5.539865 5.462923 8.241409 3.827049 4.126972 0.000000 8.109022 2.108735 3.283963 5.318324 4.596852 6.788548 2.867675 1.104287 3.147347 2.214072 4.266241 4.148454 5.369342 6.571645 5.903826 9.330663 2.838214 3.887128 1.783500 0.000000 8.909377 3.373528 4.242990 5.779872 6.182950 8.130171 2.217455 3.347301 1.103301 2.230276 5.503162 4.514857 6.282980 7.622631 7.462842 10.380023 2.437340 2.802897 4.277850 3.764253 0.000000 7.406185 2.952484 3.214952 4.221444 5.471813 7.038624 2.199310 3.146287 1.105066 2.214266 4.495171 3.036775 4.948995 6.314675 6.628677 8.998229 3.083203 2.462747 3.756627 4.003903 1.778595 0.000000 7.959277 3.176728 3.616115 4.655972 5.983921 7.625513 3.313352 2.229198 2.217819 1.104246 4.994878 3.397312 5.469668 6.879726 7.190983 9.595151 3.957587 4.119823 2.432332 3.021556 2.888998 2.372233 0.000000 9.160610 3.281433 4.306388 5.942311 6.310452 8.343757 3.129735 2.212315 2.217042 1.103610 5.635258 4.610711 6.465662 7.841621 7.637143 10.647226 3.254723 4.160176 2.921744 2.352742 2.394090 3.024945 1.776841 0.000000 5.483798 2.907157 2.194649 2.155622 4.589983 5.592923 3.347077 3.045060 3.006996 2.981025 3.293559 1.087944 3.230357 4.612646 5.517228 7.204763 4.404087 3.534056 2.888861 4.147936 4.035967 2.452000 2.605273 4.063636 0.000000 4.856271 5.114606 4.553055 5.196249 2.092921 2.096483 5.966725 6.273016 7.331956 7.558930 3.254456 5.488582 3.810875 3.320251 1.093803 4.702816 6.212616 5.638128 6.239746 6.470195 8.176981 7.501374 8.063912 8.345272 6.544924 0.000000 2.417473 8.643544 7.309600 5.748215 6.386993 3.991528 9.463307 9.568318 10.226667 10.449517 6.193054 7.019096 5.069928 3.775003 5.351128 1.101033 10.252668 8.941942 9.104361 10.283617 11.227176 9.767127 10.356993 11.507428 7.900632 5.794087 0.000000 2.479889 7.694341 6.470575 5.353193 5.165977 2.779431 8.407273 8.808861 9.366134 9.743070 5.222651 6.467013 4.370069 2.997914 4.028066 1.098468 9.090158 7.797745 8.518693 9.445368 10.308994 9.007716 9.830281 10.773246 7.454423 4.350346 1.814560 0.000000 2.479757 7.688934 6.470002 5.348568 5.168960 2.783678 8.673294 8.585234 9.581560 9.669369 5.222719 6.465289 4.369172 2.999157 4.032399 1.098506 9.351441 8.270883 8.103961 9.162685 10.605164 9.304151 9.692019 10.666652 7.447919 4.355848 1.814452 1.795938 0.000000 C10H13N5S 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 0 222.20549999999992 AuxInfo=1/0/N:16,9,10,7,8,15,12,13,11,14,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:29SNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;;;;s2;s2;s7;s8s9;s3s5;s3s4;s4s11;s1s6s13;s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3322999 0.2431001 0.2178093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7122 LenP2D= 23411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1059.43979388601 -1059.42308456201 0.016709324005 -1059.63492086519 -0.211836303180 -1059.63315979468 0.001761070513 -1059.67437563427 -0.041215839591 -1059.67872189695 -0.004346262687 -1059.67905908699 -0.000337190033 -1059.67908834109 -0.000029254108 -1059.67909190648 -0.000003565383 -1059.67892934797 0.000162558506 -1059.67892960376 -0.000000255784 -1059.67892958350 0.000000020261 -1059.67892993967 -0.000000356170 -1059.67892995194 -0.000000012272 -1059.67892995255 -0.000000000616 -1059.67892995272 -0.000000000169 -1059.67892995274 -0.000000000019 -1059.67892995277 -0.000000000025 -1059.67892995 18 1.055582308020e+03 -4.846358080228e+03 1.550661231643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 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= 9.09D-15 1.11D-09 XBig12= 4.79D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.87D+02 2.31D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.13D+00 1.99D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 7.36D-04 2.61D-03. 63 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.58D-07 6.99D-05. 13 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 2.04D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 2.56D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.887 -0.734 151.604 2.103 0.073 91.637 417.596 -17.757 336.782 6.374 -1.084 144.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.800S 2018-03-21T08:23:10.000+01:00 -88.09686 -14.09438 -14.05034 -14.01115 -14.01027 -14.00690 -9.98205 -9.98110 -9.97736 -9.96599 -9.94799 -9.94164 -9.94010 -9.91639 -9.91587 -9.91500 -7.69786 -5.72103 -5.71540 -5.70779 -0.97933 -0.91071 -0.88783 -0.83112 -0.79032 -0.73432 -0.70827 -0.69838 -0.67791 -0.62705 -0.60017 -0.59159 -0.58135 -0.54454 -0.51896 -0.50348 -0.48044 -0.46444 -0.44676 -0.43612 -0.41795 -0.41037 -0.40404 -0.40010 -0.38381 -0.37822 -0.36766 -0.35249 -0.34652 -0.34339 -0.32656 -0.32442 -0.31085 -0.30095 -0.29322 -0.26636 -0.24789 -0.24456 -0.23844 -0.20626 -0.19928 -0.19782 -0.07806 -0.04773 -0.01898 0.00396 0.03058 0.04765 0.06150 0.07009 0.07783 0.08911 0.09053 0.10381 0.11617 0.12002 0.12145 0.13011 0.13818 0.14461 0.16233 0.16827 0.16951 0.17909 0.18352 0.19984 0.20064 0.20794 0.21455 0.22125 0.23609 0.24083 0.24466 0.24691 0.25066 0.26067 0.26254 0.26817 0.27635 0.28386 0.29090 0.30036 0.30346 0.30959 0.31794 0.32144 0.32369 0.34016 0.34924 0.36042 0.36654 0.37227 0.37603 0.39920 0.40338 0.42001 0.42601 0.43827 0.44737 0.45190 0.46580 0.47821 0.48477 0.49645 0.51661 0.52427 0.54284 0.56382 0.57204 0.60468 0.60867 0.63388 0.64061 0.64523 0.66933 0.68725 0.69140 0.71002 0.73432 0.74860 0.78567 0.79409 0.82125 0.83987 0.85630 0.88799 0.89852 0.90837 0.93013 0.93319 0.95571 0.97031 0.98530 1.01295 1.03683 1.06176 1.07292 1.08114 1.08828 1.10769 1.12426 1.15498 1.15685 1.17488 1.20760 1.21887 1.22165 1.24872 1.38814 1.41242 1.43058 1.46012 1.49904 1.55040 5.11797 5.13733 5.22584 7.45353 22.36016 22.45890 22.46535 22.49367 22.55092 22.56478 22.58350 22.60353 22.65070 22.70873 31.44515 31.49507 31.52125 31.53462 31.55008 191.70985 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.266946 -0.024492 -0.207403 -0.039742 0.025268 0.002866 -0.417442 -0.417261 -0.445435 -0.458783 0.140101 -0.202479 0.126358 -0.370142 -0.391111 -0.824253 0.231697 0.259106 0.240573 0.250454 0.235078 0.227478 0.233991 0.235765 0.272239 0.246363 0.240906 0.281649 0.281706 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 S N N N N N C C C C C C C C C C 0.266946 -0.024492 -0.207403 -0.039742 0.025268 0.002866 0.073361 0.073765 0.017122 0.010972 0.140101 0.069760 0.126358 -0.370142 -0.144748 -0.019992 0.00000 -1.52508372e+00 -1.19535634e-01 8.37316183e-02 2.45887426e+02 -7.34490074e-01 1.51604358e+02 2.10306558e+00 7.34824528e-02 9.16367373e+01 -6.4445 -0.0012 -0.0004 0.0017 8.6653 12.3518 32.3330 47.6465 55.9125 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 29.5518 47.5316 55.6076 76.8933 98.6073 105.4552 140.2247 151.0320 200.1190 231.5916 236.4604 265.0518 301.0577 401.1752 440.8275 521.2468 544.1730 548.5848 595.8957 619.6447 631.4293 653.2322 658.5379 670.1058 699.0586 782.0762 786.4253 805.9253 814.1425 834.2699 877.4834 883.2294 909.6544 921.3988 922.2859 950.1255 977.6051 990.3137 1035.4418 1056.9428 1102.2758 1118.5738 1129.1571 1157.4922 1174.9128 1181.3557 1205.9021 1216.4243 1253.3898 1273.2609 1283.7134 1292.2036 1294.1558 1306.4666 1311.1701 1326.5769 1343.6390 1356.2961 1394.0492 1428.9273 1433.4535 1449.1372 1461.8396 1468.4110 1476.2416 1489.6847 1512.2832 1542.0417 3006.8713 3014.5480 3016.8565 3024.7002 3026.6932 3063.1013 3083.6321 3101.9981 3109.9683 3151.7540 3158.6007 3168.3759 3229.8971 3.8294 2.6029 3.0979 3.5766 2.2233 1.2298 4.2661 4.4999 5.6576 4.0647 5.2704 5.2714 2.6440 11.5505 3.6676 4.7795 4.7871 5.6142 5.4839 3.3142 5.7525 4.4388 6.7999 8.1874 3.5858 1.4813 2.6057 7.4309 2.2859 1.9244 5.5701 3.5556 3.1775 2.4672 1.4942 1.6103 1.1799 1.2939 2.7919 2.6235 5.2676 3.6995 4.0615 2.8265 1.3166 2.5989 1.2118 1.3003 1.4728 2.0176 3.6509 1.8218 1.4431 1.5385 2.3690 1.4273 1.1478 6.0699 1.5957 4.1351 1.0526 1.0552 1.0868 1.0897 1.0823 1.0956 9.4687 10.5644 1.0607 1.0656 1.0622 1.0676 1.0282 1.1015 1.1021 1.1030 1.1033 1.1042 1.1055 1.0921 1.0983 0.0020 0.0035 0.0056 0.0125 0.0127 0.0081 0.0494 0.0605 0.1335 0.1284 0.1736 0.2182 0.1412 1.0953 0.4199 0.7651 0.8352 0.9955 1.1473 0.7498 1.3513 1.1160 1.7374 2.1661 1.0324 0.5338 0.9495 2.8437 0.8927 0.7892 2.5269 1.6342 1.5491 1.2341 0.7489 0.8565 0.6644 0.7476 1.7636 1.7268 3.7709 2.7273 3.0510 2.2312 1.0709 2.1370 1.0382 1.1336 1.3632 1.9272 3.5447 1.7923 1.4240 1.5472 2.3996 1.4799 1.2209 6.5787 1.8270 4.9746 1.2743 1.3056 1.3683 1.3844 1.3897 1.4325 12.7587 14.8008 5.6504 5.7055 5.6958 5.7546 5.5496 6.0894 6.1743 6.2534 6.2869 6.4627 6.4981 6.4591 6.7509 1.1660 0.1105 1.2722 2.0179 1.5086 0.4528 1.7166 1.1023 0.3581 0.7532 0.6583 0.1411 1.6686 4.6369 0.3997 22.4751 3.6914 6.6735 3.7012 1.6016 7.5340 11.8565 3.2378 3.4625 4.8182 16.0809 11.7634 27.6883 4.6094 2.2963 11.3248 8.0080 118.1558 10.7502 14.3842 6.9965 6.9027 5.8081 3.2724 8.3032 1.3211 8.8982 3.8155 55.9752 7.9748 17.5826 2.2385 5.1818 33.7597 32.3710 53.9101 18.5030 12.4694 26.3506 30.2139 7.5042 1.9064 8.3894 40.7623 7.6377 13.9843 28.6930 12.4581 1.5868 11.7544 21.9451 201.4388 83.6972 20.0822 26.8195 41.1791 37.0051 22.9749 8.6496 36.9930 22.5169 42.0687 8.3326 10.0787 16.4026 0.1268 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 -0.01 -0.09 0.00 -0.01 -0.13 0.00 -0.01 -0.16 -0.01 -0.01 0.00 -0.01 0.00 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