Gaussian 09 GINC-KIMIK2121 CBGUSER 000004990 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23061.inp" -scrdir="/scratch/" chk=000004990.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000004990 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 17 17 17 18 18 18 10 15 11 16 15 16 8 9 15 17 26 16 18 27 10 12 11 13 19 20 21 22 14 23 14 24 25 28 29 30 31 32 33 1.4221 1.3708 1.432 1.3666 1.2265 1.2265 1.3519 1.3483 1.3791 1.4447 1.0152 1.3791 1.4448 1.0154 1.4923 1.3857 1.5004 1.3817 1.097 1.0971 1.0968 1.0969 1.3904 1.0848 1.3906 1.0845 1.0858 1.0926 1.0928 1.0924 1.0927 1.0926 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 15 15 17 16 16 18 5 5 10 5 5 11 1 1 1 8 8 19 2 2 2 9 9 21 8 8 14 9 9 14 12 12 13 1 1 3 2 2 4 6 6 6 28 28 29 7 7 7 31 31 32 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 17 26 26 18 27 27 10 12 12 11 13 13 8 19 20 19 20 20 9 21 22 21 22 22 14 23 23 14 24 24 13 25 25 3 6 6 4 7 7 28 29 30 29 30 30 31 32 33 32 33 33 116.2268 115.8457 116.0693 123.7146 118.1607 118.1247 123.7153 118.1601 118.1246 116.5819 124.0372 119.3809 116.283 124.6325 119.0845 109.3659 110.1087 109.3921 110.5274 109.3816 108.0404 109.052 110.0238 109.3057 110.6024 109.452 108.3853 117.9085 121.8177 120.2737 117.6167 122.0287 120.3544 119.7358 120.1366 120.1276 124.2133 110.0522 125.7345 124.5904 109.6731 125.7366 108.1858 108.1779 111.3763 109.314 109.8681 109.8677 108.1737 108.188 111.3694 109.3182 109.8692 109.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 16 16 16 11 11 9 9 8 8 17 17 26 26 15 15 15 26 26 26 18 18 27 27 16 16 16 27 27 27 5 5 5 12 12 12 5 5 10 10 5 5 5 13 13 13 5 5 11 11 8 8 23 23 9 9 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 15 15 11 11 11 16 16 8 8 9 9 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 8 19 20 3 6 9 21 22 4 7 10 12 11 13 1 3 1 3 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 1 19 20 1 19 20 14 23 14 23 2 21 22 2 21 22 14 24 14 24 13 25 13 25 12 25 12 25 -179.9976 58.3679 -60.2196 -0.0101 -179.9952 179.9986 -58.5295 60.3761 0.0006 179.9956 179.9767 0.0014 179.9665 -0.0016 -180.0 0.0153 0.0213 -179.9634 121.0385 -120.6484 0.1922 -58.9828 59.3302 -179.8291 179.9943 -0.0108 -0.0103 179.9847 120.6926 -120.9904 -0.1428 -59.3028 59.0141 179.8618 90.0181 -148.6002 -29.7663 -90.0054 31.3763 150.2102 -0.0026 -179.87 -179.9773 0.1554 -89.9613 148.9191 29.5706 90.0087 -31.1109 -150.4594 0.003 179.8463 -179.9642 -0.1209 0.0039 -179.9249 179.8734 -0.0555 -0.0041 179.9248 -179.8501 0.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 7942 LenP2D= 25073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.31D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00096 0.00727 0.01098 0.01101 0.01237 0.01306 0.01438 0.01849 0.01884 0.01969 0.01981 0.02078 0.02159 0.02210 0.02237 0.02245 0.02259 0.02297 0.02484 0.06128 0.06249 0.06311 0.07223 0.07367 0.07403 0.07433 0.07622 0.07990 0.08244 0.11263 0.11747 0.13961 0.14919 0.15386 0.15858 0.15980 0.15997 0.15999 0.16000 0.16035 0.16077 0.16130 0.16223 0.16607 0.21613 0.21939 0.21985 0.22128 0.22363 0.23165 0.23423 0.23958 0.24964 0.25020 0.25064 0.25200 0.25385 0.25882 0.27262 0.32628 0.32939 0.34015 0.34019 0.34042 0.34188 0.34442 0.34503 0.34511 0.34539 0.34630 0.34772 0.35363 0.35430 0.35498 0.37946 0.38630 0.38982 0.42086 0.42857 0.44092 0.45098 0.45225 0.45527 0.47622 0.48712 0.49298 0.50720 0.51246 0.54228 0.55207 0.77471 0.92516 RFO step: Lambda=-3.78550475D-08. 1 2 3 0.00175213 0.00000219 0.00000000 0.00000064 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.78660 2.68314 2.78642 2.68322 2.37435 2.37426 2.57984 2.57984 2.59783 2.76846 1.92792 2.59788 2.76848 1.92792 2.87087 2.67221 2.87115 2.67211 2.09105 2.08323 2.09084 2.08327 2.66947 2.06467 2.66955 2.06465 2.07002 2.08999 2.08913 2.08137 2.08913 2.08999 2.08138 2.02771 2.02735 2.06903 2.13057 2.04637 2.10539 2.13051 2.04648 2.10531 1.99625 2.14031 2.14654 1.99575 2.14046 2.14692 1.94324 1.90234 1.86687 1.92434 1.91938 1.90649 1.94427 1.90318 1.86529 1.92359 1.91965 1.90667 2.06497 2.09321 2.12496 2.06485 2.09315 2.12514 2.08671 2.09821 2.09827 2.17583 1.89304 2.21431 2.17574 1.89308 2.21436 1.94432 1.94173 1.88292 1.90109 1.89531 1.89732 1.94174 1.94431 1.88289 1.90112 1.89733 1.89531 1.95927 -0.16731 -2.22655 0.00004 3.14114 -1.94440 0.18246 2.24150 -0.00305 3.13937 3.11731 -0.01096 -3.11916 0.01119 -3.12485 0.01624 -0.02734 3.11374 2.03243 -2.12583 -0.04623 -1.06361 1.06131 3.14091 3.12388 -0.01686 0.02732 -3.11342 2.12579 -2.03244 0.04620 -1.06232 1.06263 3.14127 2.91086 -1.25855 0.84479 -0.24410 1.86967 -2.31017 0.00517 -3.12613 -3.12196 0.02992 -2.92617 1.24202 -0.86125 0.22671 -1.88828 2.29163 -0.00561 3.12580 3.12377 -0.02800 0.00064 -3.14038 3.13175 -0.00927 -0.00044 3.14059 -3.13165 0.00937 -0.00001 0.00004 -0.00001 0.00005 -0.00004 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00030 -0.00019 0.00035 -0.00001 -0.00003 -0.00008 0.00013 -0.00010 -0.00003 0.00000 -0.00010 -0.00001 0.00000 0.00006 0.00008 0.00005 -0.00012 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00017 -0.00007 -0.00005 0.00006 -0.00001 -0.00002 0.00005 -0.00005 0.00003 0.00009 0.00004 -0.00013 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00012 -0.00010 0.00003 0.00015 -0.00001 0.00008 0.00007 -0.00016 -0.00007 0.00010 -0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00008 -0.00003 0.00007 -0.00004 -0.00008 -0.00005 0.00014 -0.00009 -0.00009 0.00017 -0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00021 -0.00011 -0.00023 -0.00044 -0.00047 -0.00052 -0.00067 -0.00047 0.00061 0.00091 0.00012 -0.00002 0.00010 0.00001 -0.00062 -0.00065 0.00006 0.00002 0.00082 0.00081 0.00082 0.00012 0.00011 0.00012 0.00054 0.00086 -0.00025 0.00007 -0.00083 -0.00085 -0.00085 -0.00001 -0.00004 -0.00004 -0.00014 -0.00016 -0.00002 0.00001 -0.00001 0.00013 0.00004 -0.00002 -0.00012 -0.00018 0.00083 0.00084 0.00087 0.00093 0.00094 0.00096 0.00000 0.00006 -0.00011 -0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00005 -0.00007 0.00002 -0.00003 0.00002 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00006 -0.00002 -0.00004 0.00016 0.00015 -0.00012 -0.00013 -0.00002 -0.00005 0.00001 0.00002 0.00006 0.00004 -0.00006 -0.00009 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00187 -0.00192 -0.00187 0.00017 0.00015 -0.00019 -0.00011 -0.00016 0.00023 0.00011 0.00023 -0.00002 0.00004 -0.00010 -0.00001 -0.00003 0.00020 0.00018 0.00049 0.00051 0.00052 0.00028 0.00029 0.00031 0.00020 0.00007 -0.00017 -0.00029 -0.00054 -0.00054 -0.00056 -0.00017 -0.00016 -0.00018 0.00154 0.00176 0.00160 0.00179 0.00200 0.00185 0.00008 0.00008 -0.00018 -0.00019 0.00036 0.00029 0.00041 0.00050 0.00043 0.00055 0.00014 0.00009 -0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00002 -0.00001 -0.00010 0.00033 -0.00021 0.00037 -0.00006 -0.00008 -0.00010 0.00010 -0.00007 -0.00001 0.00000 -0.00009 -0.00001 0.00000 0.00011 0.00007 0.00005 -0.00010 -0.00004 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00007 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00016 -0.00008 -0.00004 0.00003 0.00001 0.00000 0.00006 -0.00004 0.00003 0.00004 0.00006 -0.00009 0.00007 -0.00002 -0.00005 0.00018 0.00017 -0.00024 -0.00023 0.00001 0.00010 0.00001 0.00010 0.00013 -0.00011 -0.00013 0.00002 -0.00002 -0.00004 0.00006 0.00005 0.00004 -0.00009 -0.00004 0.00008 -0.00004 -0.00006 -0.00008 0.00015 -0.00008 -0.00011 0.00019 -0.00006 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00006 0.00004 -0.00001 -0.00001 -0.00001 -0.00208 -0.00203 -0.00211 -0.00027 -0.00033 -0.00071 -0.00078 -0.00064 0.00084 0.00102 0.00035 -0.00004 0.00014 -0.00009 -0.00063 -0.00068 0.00026 0.00020 0.00131 0.00132 0.00134 0.00040 0.00040 0.00043 0.00074 0.00093 -0.00042 -0.00022 -0.00137 -0.00139 -0.00142 -0.00018 -0.00020 -0.00022 0.00141 0.00160 0.00159 0.00180 0.00199 0.00198 0.00012 0.00006 -0.00030 -0.00036 0.00119 0.00114 0.00128 0.00142 0.00137 0.00151 0.00013 0.00015 -0.00012 -0.00010 -0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 -0.00006 2.78650 2.68347 2.78621 2.68360 2.37429 2.37419 2.57974 2.57994 2.59775 2.76844 1.92792 2.59780 2.76846 1.92791 2.87098 2.67228 2.87121 2.67202 2.09101 2.08324 2.09085 2.08327 2.66941 2.06467 2.66961 2.06466 2.07002 2.08998 2.08915 2.08137 2.08915 2.08998 2.08138 2.02754 2.02727 2.06899 2.13060 2.04638 2.10539 2.13057 2.04644 2.10533 1.99629 2.14037 2.14645 1.99582 2.14044 2.14686 1.94342 1.90252 1.86663 1.92411 1.91940 1.90659 1.94428 1.90327 1.86542 1.92348 1.91952 1.90669 2.06495 2.09318 2.12502 2.06490 2.09319 2.12505 2.08667 2.09829 2.09822 2.17577 1.89296 2.21446 2.17567 1.89297 2.21455 1.94427 1.94179 1.88293 1.90109 1.89532 1.89731 1.94179 1.94425 1.88293 1.90110 1.89732 1.89531 1.95720 -0.16934 -2.22866 -0.00023 3.14081 -1.94511 0.18168 2.24086 -0.00221 3.14040 3.11766 -0.01100 -3.11902 0.01110 -3.12547 0.01555 -0.02708 3.11394 2.03375 -2.12452 -0.04489 -1.06321 1.06171 3.14134 3.12462 -0.01593 0.02690 -3.11365 2.12442 -2.03384 0.04478 -1.06250 1.06243 3.14105 2.91227 -1.25696 0.84638 -0.24230 1.87166 -2.30819 0.00529 -3.12607 -3.12227 0.02956 -2.92498 1.24316 -0.85998 0.22814 -1.88691 2.29314 -0.00548 3.12595 3.12365 -0.02811 0.00057 -3.14045 3.13174 -0.00928 -0.00048 3.14054 -3.13171 0.00931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.007491 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462447e-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 R32 R33 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 17 17 17 18 18 18 10 15 11 16 15 16 8 9 15 17 26 16 18 27 10 12 11 13 19 20 21 22 14 23 14 24 25 28 29 30 31 32 33 1.4746 1.4199 1.4745 1.4199 1.2565 1.2564 1.3652 1.3652 1.3747 1.465 1.0202 1.3747 1.465 1.0202 1.5192 1.4141 1.5193 1.414 1.1065 1.1024 1.1064 1.1024 1.4126 1.0926 1.4127 1.0926 1.0954 1.106 1.1055 1.1014 1.1055 1.106 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 15 15 17 16 16 18 5 5 10 5 5 11 1 1 1 8 8 19 2 2 2 9 9 21 8 8 14 9 9 14 12 12 13 1 1 3 2 2 4 6 6 6 28 28 29 7 7 7 31 31 32 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 17 26 26 18 27 27 10 12 12 11 13 13 8 19 20 19 20 20 9 21 22 21 22 22 14 23 23 14 24 24 13 25 25 3 6 6 4 7 7 28 29 30 29 30 30 31 32 33 32 33 33 116.179 116.1585 118.5464 122.0727 117.2484 120.6301 122.0694 117.2546 120.6252 114.3768 122.6307 122.9878 114.3481 122.6394 123.0092 111.3395 108.9962 106.9638 110.2566 109.9726 109.2336 111.3983 109.0439 106.8731 110.2136 109.988 109.2444 118.3139 119.9322 121.7511 118.307 119.9288 121.7615 119.5595 120.2187 120.2218 124.666 108.4632 126.8708 124.6609 108.4655 126.8736 111.4016 111.2531 107.8833 108.9244 108.5935 108.7085 111.2535 111.4009 107.8819 108.9259 108.7088 108.5935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 16 16 16 11 11 9 9 8 8 17 17 26 26 15 15 15 26 26 26 18 18 27 27 16 16 16 27 27 27 5 5 5 12 12 12 5 5 10 10 5 5 5 13 13 13 5 5 11 11 8 8 23 23 9 9 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 10 10 10 15 15 11 11 11 16 16 8 8 9 9 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 8 19 20 3 6 9 21 22 4 7 10 12 11 13 1 3 1 3 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 1 19 20 1 19 20 14 23 14 23 2 21 22 2 21 22 14 24 14 24 13 25 13 25 12 25 12 112.2582 -9.5861 -127.5718 0.0025 179.9739 -111.4061 10.4545 128.4282 -0.1746 179.8729 178.6089 -0.628 -178.7148 0.641 -179.0404 0.9302 -1.5664 178.4042 116.4498 -121.8013 -2.649 -60.9403 60.8086 179.9609 178.985 -0.9661 1.5651 -178.3861 121.7989 -116.4505 2.647 -60.8665 60.884 179.9815 166.7802 -72.1097 48.4032 -13.9859 107.1241 -132.363 0.2962 -179.1143 -178.8752 1.7144 -167.6572 71.1624 -49.3462 12.9897 -108.1907 131.3007 -0.3214 179.0953 178.9787 -1.6046 0.0368 -179.9306 179.436 -0.5314 -0.0249 179.9425 -179.4304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639103 0.000000 2.296559 7.609886 0.000000 7.607752 2.296707 9.331202 0.000000 3.140272 3.141738 4.921972 4.920722 0.000000 2.253299 7.276127 2.319917 9.196757 5.252729 0.000000 7.269968 2.244656 9.192736 2.319971 5.246148 8.483500 0.000000 2.378367 4.314984 4.171315 6.230926 1.351900 4.621448 6.385030 0.000000 4.310268 2.388476 6.227782 4.178285 1.348346 6.389709 4.622901 2.290804 0.000000 1.422096 5.414996 2.701581 7.241869 2.420739 3.566838 7.328720 1.492269 3.647486 0.000000 5.416086 1.432042 7.243823 2.701606 2.420955 7.338252 3.566873 3.653439 1.500434 4.839706 0.000000 3.201141 4.879555 4.993638 6.881828 2.417628 5.312914 6.966153 1.385701 2.720788 2.485167 4.221040 0.000000 4.880717 3.202789 6.883793 4.992287 2.417577 6.976328 5.306633 2.728785 1.381703 4.220871 2.485140 2.405204 0.000000 4.409608 4.409327 6.336925 6.335263 2.795297 6.487225 6.478408 2.378441 2.371543 3.749826 3.750023 1.390399 1.390600 0.000000 1.370798 6.837430 1.226526 8.702725 4.378574 1.379089 8.327746 3.649740 5.617755 2.371587 6.644972 4.445441 6.237944 5.722133 0.000000 6.833872 1.366558 8.701159 1.226509 4.374513 8.331049 1.379143 5.617263 3.653853 6.639448 2.371603 6.232018 4.441464 5.716940 7.953900 0.000000 3.636613 8.606805 2.904627 10.446442 6.636963 1.444697 9.675136 6.014863 7.806118 4.848201 8.705573 6.699827 8.418651 7.906097 2.490138 9.593357 0.000000 8.599987 3.628855 10.441909 2.904771 6.630920 9.673017 1.444775 7.801654 6.017224 8.696171 4.848331 8.408799 6.694059 7.897673 9.588871 2.490262 10.785702 0.000000 2.073234 6.362891 2.663328 8.181938 3.285863 3.914181 8.346771 2.139666 4.388238 1.096950 5.678486 2.632923 4.728415 3.993603 2.651162 7.616752 5.060099 9.732124 0.000000 2.064478 5.455856 2.679226 7.024581 2.533467 3.910356 7.319903 2.125355 3.855591 1.097108 4.803238 3.336223 4.690017 4.467993 2.653562 6.554577 5.060547 8.619793 1.775484 0.000000 6.364392 2.080689 8.184852 2.664397 3.287684 8.356561 3.913381 4.396684 2.147641 5.680408 1.096778 4.729918 2.633007 3.994486 7.623005 2.650892 9.741687 5.059801 6.416303 5.671056 0.000000 5.454566 2.071869 7.024846 2.680156 2.534075 7.325619 3.909517 3.860778 2.133245 4.803658 1.096920 4.691541 3.337537 4.469698 6.557660 2.653262 8.624989 5.060170 5.669617 4.518804 1.779065 0.000000 3.309065 5.928613 4.835048 7.962555 3.396682 5.212562 7.966575 2.163768 3.805462 2.716251 5.305590 1.084771 3.391060 2.151897 4.363637 7.288193 6.512667 9.411263 2.463215 3.696206 5.797464 5.750574 0.000000 5.930113 3.310065 7.964373 4.832499 3.395817 7.977457 5.206688 3.813142 2.162068 5.305094 2.714635 3.391282 1.084472 2.152682 7.294246 4.359239 9.422042 6.507170 5.795820 5.748453 2.460591 3.696025 4.292208 0.000000 5.232464 5.231677 7.110450 7.108589 3.881104 7.205682 7.196399 3.370286 3.364013 4.632658 4.632726 2.151307 2.151393 1.085808 6.498124 6.492708 8.595523 8.586442 4.708099 5.425868 4.708501 5.427620 2.482410 2.483633 0.000000 2.361118 6.790026 3.194215 8.790428 5.096537 1.015245 7.872060 4.545526 6.095692 3.781653 7.010615 5.147227 6.619375 6.183291 2.062562 7.837108 2.121478 9.052655 4.266445 4.256153 8.023788 7.114865 5.121543 7.558584 6.870307 0.000000 6.782483 2.351225 8.784882 3.194349 5.087972 7.871113 1.015353 6.087889 4.544403 6.998119 3.781686 6.605999 5.139228 6.171776 7.832189 2.062692 9.054485 2.121634 8.011255 7.106816 4.265122 4.254713 7.544150 5.114731 6.858275 7.182301 0.000000 4.209049 8.635143 3.647242 10.362110 6.980897 2.065514 9.475304 6.546218 8.123808 5.457697 8.868096 7.340916 8.841575 8.474127 3.182775 9.504026 1.092647 10.482473 5.831727 5.552957 9.937783 8.741270 7.277804 9.812598 9.218504 2.459347 8.857460 0.000000 4.207812 9.225227 3.643318 11.171707 7.282033 2.065494 10.277986 6.544855 8.381763 5.455491 9.363688 7.040533 8.851903 8.223386 3.180576 10.256142 1.092754 11.403662 5.554307 5.831478 10.373464 9.383279 6.727205 9.829316 8.803383 2.461248 9.585332 1.782639 0.000000 3.945121 9.133636 2.525267 10.892846 6.924266 2.104988 10.319309 6.261090 8.173017 4.934612 9.089983 6.993614 8.824684 8.279874 2.611577 10.125514 1.092405 11.442325 5.002497 5.008084 10.113252 8.914332 6.759133 9.867148 8.987305 3.007863 9.769777 1.788446 1.788529 0.000000 9.217906 4.199670 11.166415 3.643805 7.275413 10.275529 2.065436 8.376774 6.546487 9.353126 5.455756 8.840693 7.034130 8.213785 10.251000 3.180821 11.403545 1.092657 10.362779 9.377084 5.553817 5.831342 9.816745 6.721443 8.792913 9.583246 2.461110 11.115790 11.946202 12.119778 0.000000 8.626818 4.200707 10.356101 3.646892 6.973824 9.470523 2.065596 8.117050 6.547605 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85944 0.94381 0.85884 1.13017 1.12470 1.21883 0.30502 0.28693 0.40654 1.13226 0.85943 0.94457 0.86091 1.13042 1.12355 1.21623 0.30426 0.28916 0.40695 1.13245 0.85927 0.96998 0.83776 1.15452 1.18756 1.07034 0.36650 0.41285 0.28378 1.13245 0.85927 0.96986 0.83774 1.15377 1.18829 1.07058 0.36641 0.41366 0.28406 1.15977 0.83023 0.89455 0.74757 0.94264 1.01491 0.97695 -0.16535 0.28492 0.28362 1.15905 0.83132 0.81956 0.67539 1.03954 1.05708 1.04507 0.22248 0.25991 0.26576 1.15906 0.83132 0.81956 0.67551 1.03978 1.05733 1.04459 0.22362 0.26019 0.26534 1.17434 0.81390 0.77093 0.34090 0.89794 0.86270 0.83389 -0.11949 0.13091 0.15052 1.17433 0.81390 0.77060 0.34198 0.89740 0.86359 0.83501 -0.11848 0.13105 0.15025 1.17427 0.81410 0.74444 0.66166 0.92768 0.82881 0.89212 0.11868 0.10542 0.14303 1.17429 0.81410 0.74452 0.66678 0.92574 0.82553 0.88851 0.11974 0.10667 0.14303 1.17433 0.81403 0.75656 0.50531 0.95013 0.86355 0.83242 0.15042 0.12419 0.15742 1.17433 0.81403 0.75653 0.50418 0.95044 0.86448 0.83325 0.15120 0.12281 0.15620 1.17440 0.81407 0.76101 0.48830 0.93148 0.86246 0.82704 -0.06641 0.18793 0.19827 1.17444 0.81442 0.79995 0.09833 0.81638 0.83356 0.85639 0.11995 0.08584 0.09433 1.17443 0.81442 0.80016 0.09659 0.81760 0.83381 0.85705 0.11924 0.08591 0.09404 1.17420 0.81443 0.73463 0.68692 0.84492 0.89018 0.97717 0.12422 0.15259 0.21780 1.17420 0.81443 0.73460 0.68667 0.84571 0.88961 0.97693 0.12490 0.15237 0.21798 0.51698 0.26187 0.51280 0.23627 0.51694 0.26140 0.51274 0.23569 0.51776 0.22746 0.51777 0.22632 0.51988 0.23505 0.49457 0.18308 0.49459 0.18329 0.51737 0.25334 0.51756 0.25560 0.50815 0.22145 0.51765 0.25585 0.51743 0.25364 0.50816 0.22170 0.0669 0.1535 5.8125 5.8149 -111.2964 -82.4098 -105.8658 0.2787 0.0252 4.7078 -11.4390 17.4475 -6.0085 0.2787 0.0252 4.7078 2.2849 -3.0475 7.8457 0.3433 63.7501 120.6913 0.0794 -4.7390 30.6596 -0.0292 -7756.6209 -1945.4120 -457.4582 7.0762 0.3966 1.7398 -43.1881 0.0835 2.0672 -1242.1125 -1414.2351 -383.3564 137.6380 0.1668 0.3697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.259690 0.000000 2.371518 8.337132 0.000000 8.316823 2.371461 8.776509 0.000000 3.690350 3.692302 4.825031 4.808090 0.000000 2.267630 9.305491 2.353986 10.190323 5.825593 0.000000 9.297977 2.267719 10.198359 2.354003 5.820787 11.209863 0.000000 2.472414 4.812835 3.786451 5.897298 1.365193 4.526413 6.836104 0.000000 4.810899 2.473326 5.916896 3.775255 1.365190 6.842702 4.521759 2.347074 0.000000 1.474606 6.108668 2.800132 7.081042 2.425643 3.630652 8.207639 1.519199 3.696591 0.000000 6.106024 1.474511 7.103912 2.799557 2.425379 8.214101 3.630479 3.696473 1.519348 4.838432 0.000000 2.848915 5.083720 4.135287 6.194985 2.438292 4.438835 6.854334 1.414071 2.780120 2.578147 4.296494 0.000000 5.082553 2.848488 6.213252 4.126672 2.438345 6.862615 4.431818 2.780272 1.414020 4.296506 2.578496 2.441322 0.000000 4.256453 4.256705 5.423688 5.410467 2.821793 5.764867 5.756406 2.426929 2.426833 3.848955 3.849209 1.412623 1.412663 0.000000 1.419859 8.251970 1.256450 9.015645 4.686384 1.374712 10.188193 3.469116 5.779611 2.457210 7.077690 3.669687 5.974496 5.047834 0.000000 8.241221 1.419900 9.023954 1.256407 4.678102 10.187000 1.374741 5.769724 3.462581 7.066973 2.456889 5.964286 3.663052 5.039214 9.089970 0.000000 3.670165 10.557232 2.916151 11.259986 7.105640 1.465005 12.381184 5.820592 8.097514 4.926917 9.466312 5.659445 8.061850 6.918429 2.484930 11.346639 0.000000 10.543738 3.670231 11.260181 2.916152 7.096351 12.375852 1.465016 8.085136 5.813361 9.452691 4.926642 8.047839 5.650376 6.905877 11.341260 2.484925 13.477550 0.000000 2.112141 6.426698 2.290103 7.041328 2.812624 3.827844 8.450730 2.167124 4.076026 1.106534 5.078897 3.217190 4.769400 4.413369 2.479251 7.221995 4.908250 9.604801 0.000000 2.082869 6.198335 3.614306 7.354100 2.637577 4.245583 8.403335 2.160405 3.958708 1.102400 4.888081 3.352939 4.763176 4.510743 3.200503 7.268728 5.579720 9.711218 1.800940 0.000000 6.419223 2.112585 7.062592 2.292767 2.804409 8.457122 3.829219 4.070259 2.166626 5.069175 1.106426 4.768743 3.223688 4.417865 7.230564 2.481029 9.620423 4.909865 5.068106 5.188084 0.000000 6.198090 2.081619 7.382128 3.620730 2.643501 8.408803 4.248125 3.962661 2.160745 4.895695 1.102418 4.763234 3.348316 4.507354 7.281812 3.204244 9.723599 5.583828 5.211275 4.694791 1.800987 0.000000 2.489385 6.158394 3.745589 7.227676 3.414732 3.609396 7.869036 2.176037 3.871906 2.805750 5.386868 1.092577 3.444222 2.193991 3.099829 7.017622 4.777137 9.030451 3.441748 3.661681 5.833282 5.822197 0.000000 6.157124 2.487222 7.247315 3.744770 3.414719 7.877989 3.602597 3.872039 2.175944 5.386869 2.806141 3.444269 1.092564 2.194125 7.028459 3.096375 9.046023 4.770804 5.834101 5.822011 3.452685 3.653988 4.370222 0.000000 4.914510 4.914331 6.008499 5.997304 3.917199 6.103530 6.094341 3.426921 3.426861 4.751022 4.751409 2.180148 2.180217 1.095409 5.580534 5.572514 7.151494 7.138351 5.316562 5.461716 5.323468 5.456752 2.538968 2.539221 0.000000 2.333492 9.309598 3.223859 10.413360 5.916051 1.020213 11.242725 4.605451 6.889113 3.806672 8.282626 4.430114 6.850533 5.719135 2.053030 10.287753 2.170270 12.465089 4.263999 4.274996 8.652262 8.411558 3.560324 7.845551 6.008738 0.000000 9.309850 2.333694 10.427919 3.223903 5.917785 11.248442 1.020210 6.890241 4.604883 8.285474 3.806780 6.849341 4.425863 5.715481 10.295615 2.053119 12.475194 2.170226 8.655363 8.417345 4.264839 4.275266 7.844359 3.552313 6.003371 11.188570 0.000000 4.277767 11.397195 3.648105 12.167478 7.859627 2.133519 13.294361 6.602709 8.926472 5.558556 10.261242 6.551773 8.970049 7.853957 3.199733 12.241739 1.105978 14.428081 5.552226 6.050252 10.428813 10.431276 5.689006 9.977891 8.120697 2.580145 13.363469 0.000000 4.301070 10.881018 3.692322 11.586237 7.601430 2.131335 12.594856 6.271542 8.464229 5.594396 9.895198 5.863016 8.245280 6.998294 3.228198 11.635625 1.105522 13.652972 5.653081 6.326138 10.089289 10.230095 4.877388 9.162665 7.060930 2.576961 12.668370 1.799569 0.000000 3.919634 10.508417 2.449513 10.987817 7.063282 2.085749 12.285728 5.856188 8.065490 4.943045 9.372882 5.796784 8.099172 7.037527 2.536393 11.194820 1.101416 13.317605 4.681706 5.671773 9.400520 9.682772 5.020999 9.082023 7.327426 3.017640 12.469059 1.792517 1.793438 0.000000 10.865406 4.301417 11.582314 3.692152 7.590838 12.587109 2.131348 8.449979 6.263422 9.879379 5.593838 8.229054 5.852787 6.983773 11.627239 3.228190 13.650052 1.105521 10.069398 10.217256 5.656184 6.328307 9.144472 4.870441 7.045514 12.656644 2.577221 14.633300 13.737038 13.516736 0.000000 11.387897 4.277558 12.171459 3.648267 7.853790 13.292082 2.133520 8.918071 6.597564 10.252553 5.558655 8.959541 6.544034 7.843695 12.240024 3.199729 14.430716 1.105978 10.419007 10.424139 5.552003 6.055722 9.966127 5.682091 8.109245 13.356337 2.579778 15.357715 14.638391 14.281728 1.799584 0.000000 10.488355 3.919633 10.982263 2.449462 7.048724 12.275633 2.085741 8.046886 5.846195 9.351199 4.942576 8.079883 5.786541 7.022073 11.183731 2.536327 13.313720 1.101417 9.376498 9.660318 4.683699 5.677306 9.060508 5.016673 7.312392 12.454228 3.017603 14.275060 13.516618 13.065712 1.793441 1.792518 0.000000 1.4731303 0.1189662 0.1171788 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 7657 LenP2D= 24465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.29D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -891.852668347708 -891.730163287069 0.122505060639 -892.095752184770 -0.365588897700 -892.136351828330 -0.040599643560 -892.206583688857 -0.070231860527 -892.218628552051 -0.012044863193 -892.219163911917 -0.000535359867 -892.219192028093 -0.000028116176 -892.219073173703 0.000118854390 -892.219069635062 0.000003538641 -892.219073971513 -0.000004336451 -892.219074007674 -0.000000036161 -892.219074038354 -0.000000030680 -892.219074040148 -0.000000001795 -892.219074040436 -0.000000000288 -892.219074040454 -0.000000000018 -892.219074040448 0.000000000006 -892.219074040 17 8.894292812108e+02 -4.590968491137e+03 1.557437487188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63350695e-02 6.03946776e-02 2.28680977e+00 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015209308 0.011256257 0.031412070 0.019203951 0.004050918 0.026924035 0.027695972 -0.011346470 -0.038601122 -0.027623431 -0.011443719 -0.038798853 0.002820072 0.003233106 -0.003320196 -0.010713086 -0.010989919 -0.002033223 0.009457891 -0.009961535 -0.001990807 0.016181771 0.014617643 -0.008914404 -0.024166223 0.019032102 -0.012828311 -0.002646231 -0.015860981 -0.025868478 0.005550114 -0.013807023 -0.020619551 0.002722170 -0.011089563 0.010039084 -0.001388851 -0.013593839 0.012166533 -0.000097799 -0.016593272 0.014768006 -0.000213092 0.024562854 0.027436620 -0.001504264 0.026546454 0.028162631 -0.001658405 0.002102434 0.004061625 0.001814133 0.002020401 0.004060958 0.005628652 -0.003495940 -0.000636891 -0.000024512 0.001085533 -0.005424199 -0.005593388 -0.003174294 -0.000584080 -0.000092868 0.001158589 -0.005135785 0.006536048 -0.000522040 0.000285577 -0.006607542 -0.000497795 0.000234935 0.000075456 -0.005247870 0.004266834 -0.004555362 -0.001635791 0.001721506 0.004450394 -0.001678379 0.001596003 0.003436723 0.010793780 -0.002062056 0.010113527 0.002701820 0.004970329 0.000724604 -0.002923731 -0.004164976 -0.010174133 0.002744568 0.005051142 -0.003437526 0.010860560 -0.002037766 -0.000705461 -0.002904857 -0.004137189 0.038798853 0.012642567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.242411550986 -892.242433702797 -0.000022151811 -892.242432411955 0.000001290842 -892.242433938457 -0.000001526502 -892.242433959295 -0.000000020838 -892.242433966146 -0.000000006851 -892.242433966540 -0.000000000393 -892.242433966563 -0.000000000024 -892.242433966557 0.000000000006 -892.242433967 9 8.881618609143e+02 -4.556781905329e+03 1.541231065722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V -18.798962 -18.798941 -18.745744 -18.745712 -14.035289 -14.035288 -13.998526 -10.044972 -10.044956 -9.953025 -9.952944 -9.949384 -9.949376 -9.935142 -9.935132 -9.925336 -9.913681 -9.913674 -1.004651 -1.004603 -0.926602 -0.926288 -0.872200 -0.855523 -0.854826 -0.731646 -0.728483 -0.682002 -0.663212 -0.631065 -0.622756 -0.562721 -0.559981 -0.541665 -0.532687 -0.500290 -0.487009 -0.462779 -0.446105 -0.439104 -0.437167 -0.420066 -0.418824 -0.408006 -0.400333 -0.393989 -0.387415 -0.384830 -0.383647 -0.368736 -0.357251 -0.355672 -0.353655 -0.350054 -0.339778 -0.327489 -0.307598 -0.299876 -0.257534 -0.250785 -0.250487 -0.233232 -0.231803 -0.226053 -0.223150 -0.222310 -0.208793 -0.062712 -0.044912 -0.004307 -0.004067 0.040382 0.046286 0.068868 0.074487 0.080779 0.094834 0.100854 0.106955 0.112294 0.113875 0.122673 0.134779 0.134808 0.140338 0.141714 0.153751 0.162145 0.163652 0.167748 0.171075 0.175171 0.178127 0.198236 0.205835 0.216856 0.219602 0.224804 0.228575 0.230442 0.231187 0.245781 0.260174 0.261041 0.267666 0.271992 0.273798 0.290933 0.301243 0.307742 0.316899 0.319032 0.343001 0.346203 0.348769 0.356280 0.361388 0.364851 0.388601 0.394449 0.396168 0.399803 0.409685 0.422785 0.431134 0.436648 0.437101 0.456965 0.466858 0.469686 0.486137 0.501134 0.514622 0.515587 0.543545 0.546813 0.562453 0.580271 0.581361 0.600216 0.602751 0.604419 0.613052 0.652029 0.654335 0.710177 0.727317 0.740517 0.748942 0.770614 0.786764 0.799151 0.802667 0.815124 0.825633 0.839223 0.847500 0.854046 0.858961 0.884910 0.901593 0.908792 0.924385 0.955655 0.957530 0.969218 0.974942 0.995864 1.010871 1.041824 1.047666 1.052440 1.055959 1.078475 1.082258 1.089704 1.128579 1.184730 1.200936 1.212360 1.245959 1.277210 1.278349 1.299209 1.391037 1.399472 1.408770 1.451447 1.655580 1.657454 1.701935 1.707760 22.333339 22.358120 22.361567 22.490148 22.520503 22.536407 22.537553 22.598440 22.622448 22.651820 22.744362 31.457239 31.459338 31.546217 41.505086 41.505742 41.533031 41.533866 29.116616 29.116618 29.117816 29.117812 22.046497 22.046511 22.045523 15.959845 15.959918 15.957226 15.957275 15.954921 15.955520 15.958325 15.958329 15.955784 15.954171 15.954426 2.411142 2.412030 2.743452 2.757478 1.853921 2.056154 2.056834 1.684134 1.676501 1.644389 1.641743 1.686625 1.614219 1.786707 1.559787 1.644469 1.619179 1.686304 1.625027 1.138169 1.485208 1.447316 1.527378 1.331395 1.299980 1.289735 1.405361 1.272625 2.140862 1.843601 1.771313 1.391355 1.254073 1.408247 1.327400 1.499441 1.436203 1.531589 2.163910 1.894986 1.703661 2.026578 2.232021 2.192712 2.428655 1.622087 1.922888 1.907716 1.891240 1.602814 1.498609 2.415347 2.420621 2.123011 1.901475 1.602636 1.740559 1.790058 1.318810 1.342795 1.485535 1.663595 1.748880 1.406617 1.313670 1.315062 0.988245 1.019666 1.213481 1.076523 1.602369 0.998213 1.419859 1.534840 1.095694 1.388335 1.539238 1.279238 1.273612 1.774675 1.359982 1.778397 1.635561 1.591944 1.468158 1.749290 1.826760 1.492093 1.590990 1.987088 2.219039 1.426986 2.035515 2.251546 1.555124 2.325425 2.395770 1.662022 1.961615 2.055428 1.641844 1.618375 2.275950 1.974524 1.501757 1.635166 2.725864 1.951707 1.894667 2.021100 1.706347 2.384782 2.699498 2.640874 2.812752 2.114540 2.173030 2.153256 2.442025 2.653354 2.777387 3.119072 2.505959 2.435857 2.137982 2.213809 2.112544 2.443260 2.572837 2.170926 2.395706 2.601365 2.386919 2.667533 2.687495 2.804097 2.808446 2.905061 2.795070 2.905505 2.732651 2.868625 2.865692 2.819226 2.849663 2.903593 2.728806 2.995829 3.017512 2.957868 2.763793 2.669412 2.557652 2.533519 2.636042 2.584494 2.574352 2.630441 2.614939 2.684174 2.805027 3.019512 3.142722 3.035602 2.921840 3.040577 3.368982 3.458203 3.376903 3.846909 5.019842 5.054807 5.135229 5.116119 57.403339 57.400250 57.394674 57.416441 57.405620 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85939 0.94464 0.89536 1.04185 1.16223 1.22243 0.25752 0.36954 0.43075 1.13236 0.85939 0.94464 0.89527 1.04389 1.16040 1.22227 0.25978 0.36748 0.43046 1.13252 0.85920 0.97374 0.84998 1.23184 1.06991 1.08214 0.43555 0.30132 0.34641 1.13252 0.85920 0.97375 0.84997 1.23045 1.07151 1.08193 0.43487 0.30259 0.34553 1.15969 0.83037 0.88012 0.75748 0.92660 0.87284 1.14312 -0.16387 0.28736 0.31951 1.15908 0.83132 0.82024 0.68583 0.99954 1.03184 1.09737 0.17502 0.23241 0.34293 1.15908 0.83132 0.82024 0.68582 1.00102 1.03153 1.09618 0.17752 0.23157 0.34130 1.17444 0.81402 0.77254 0.37446 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0.51121 0.25864 0.51145 0.26030 0.50452 0.22270 0.51145 0.26027 0.51121 0.25867 0.50452 0.22268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.316079 -0.315941 -0.282606 -0.282330 -0.013228 -0.375575 -0.375573 0.093099 0.092846 -0.369175 -0.369580 -0.307493 -0.307480 -0.172943 0.310779 0.310594 -0.604751 -0.604726 0.270338 0.244590 0.270322 0.244724 0.252609 0.252695 0.236005 0.328272 0.328229 0.230141 0.228258 0.272779 0.228280 0.230115 0.272803 0.00000 -1.90218429e-03 9.49543205e-01 2.00886110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0048 2.4135 5.1060 5.6477 -61.4072 -110.2141 -101.9945 0.1421 -0.0609 -4.4105 29.7980 -19.0088 -10.7893 0.1421 -0.0609 -4.4105 0.2251 -100.6938 11.3452 -0.1656 12.7998 128.9332 -0.2561 -26.8940 -0.5569 0.0574 -7476.3358 -515.8126 -612.0359 5.6263 3.1076 -1.0350 11.4619 5.0003 12.7143 -1815.0015 -1806.6475 -194.5637 -36.7889 2.1380 -0.5072 0 -892.242434 4.276E-9 2.121E-5 22.1541163,-14.1325679,-8.0215484,0.105668,-0.0452778,-3.2791096 C01 [X(C11H15N3O4)] -0.0019022 0.9495432 2.0088611 @ -0.000024180 0.000047323 0.000001522 0.000047084 0.000046616 0.000012987 -0.000001045 0.000030403 0.000029453 -0.000000052 0.000037731 0.000028323 0.000027427 -0.000000383 0.000010642 0.000006476 0.000021232 -0.000013627 -0.000011078 0.000021672 -0.000025565 -0.000042034 -0.000026859 -0.000033222 0.000002750 0.000019749 -0.000001525 0.000045670 -0.000016579 0.000010412 -0.000049014 -0.000018420 0.000014394 -0.000003933 0.000006912 0.000013960 -0.000003031 -0.000000395 -0.000025684 0.000013276 0.000002322 0.000009162 0.000014643 -0.000081773 -0.000022315 -0.000024654 -0.000098956 -0.000017165 0.000000658 -0.000007291 0.000007407 0.000004532 -0.000002261 0.000006935 -0.000018646 0.000008600 0.000000197 -0.000000809 0.000001192 0.000000451 0.000007121 0.000002332 -0.000001930 0.000013948 -0.000007696 -0.000008963 0.000002078 0.000003451 -0.000002448 -0.000000443 -0.000000766 0.000003282 -0.000003585 0.000003963 -0.000001652 0.000002734 0.000002595 -0.000007103 -0.000001471 0.000001209 -0.000005040 -0.000006327 0.000004668 0.000009778 -0.000002372 -0.000007669 0.000001581 0.000001072 0.000006551 -0.000002453 0.000001364 -0.000007474 0.000001550 0.000005640 0.000004057 0.000009200 -0.000003798 0.000003947 -0.000002541 238.1353999999999 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000004990 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25571.inp" -scrdir="/scratch/" chk=000004990-Freq.chk nprocshared=8 mem=21GB #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 000004990 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000030 0.099423 0.030205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.961693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.1465561713 210 492 210 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.259689 0.000000 2.371518 8.337133 0.000000 8.316823 2.371461 8.776510 0.000000 3.690350 3.692301 4.825032 4.808090 0.000000 2.267630 9.305491 2.353986 10.190323 5.825593 0.000000 9.297977 2.267720 10.198360 2.354003 5.820787 11.209864 0.000000 2.472414 4.812835 3.786452 5.897297 1.365193 4.526414 6.836104 0.000000 4.810899 2.473325 5.916896 3.775255 1.365190 6.842703 4.521759 2.347074 0.000000 1.474606 6.108668 2.800132 7.081041 2.425644 3.630653 8.207639 1.519199 3.696591 0.000000 6.106024 1.474511 7.103913 2.799557 2.425378 8.214102 3.630480 3.696473 1.519347 4.838432 0.000000 2.848915 5.083720 4.135288 6.194985 2.438292 4.438835 6.854334 1.414071 2.780120 2.578148 4.296494 0.000000 5.082552 2.848488 6.213252 4.126672 2.438344 6.862615 4.431819 2.780271 1.414020 4.296505 2.578496 2.441321 0.000000 4.256452 4.256704 5.423688 5.410467 2.821792 5.764867 5.756407 2.426928 2.426833 3.848955 3.849209 1.412622 1.412663 0.000000 1.419859 8.251969 1.256450 9.015644 4.686384 1.374712 10.188193 3.469116 5.779611 2.457209 7.077690 3.669686 5.974495 5.047833 0.000000 8.241221 1.419900 9.023954 1.256407 4.678101 10.187000 1.374741 5.769723 3.462581 7.066972 2.456889 5.964286 3.663052 5.039214 9.089969 0.000000 3.670165 10.557232 2.916150 11.259986 7.105641 1.465005 12.381185 5.820592 8.097515 4.926917 9.466313 5.659446 8.061850 6.918429 2.484931 11.346639 0.000000 10.543738 3.670231 11.260182 2.916152 7.096352 12.375853 1.465016 8.085136 5.813361 9.452692 4.926643 8.047840 5.650377 6.905878 11.341260 2.484925 13.477550 0.000000 2.112140 6.426697 2.290104 7.041328 2.812624 3.827844 8.450730 2.167124 4.076026 1.106534 5.078897 3.217190 4.769399 4.413368 2.479251 7.221994 4.908251 9.604801 0.000000 2.082869 6.198336 3.614306 7.354100 2.637578 4.245583 8.403336 2.160406 3.958708 1.102399 4.888082 3.352939 4.763175 4.510742 3.200502 7.268728 5.579720 9.711219 1.800939 0.000000 6.419222 2.112586 7.062592 2.292767 2.804409 8.457122 3.829219 4.070258 2.166625 5.069175 1.106427 4.768743 3.223687 4.417865 7.230563 2.481030 9.620423 4.909866 5.068106 5.188084 0.000000 6.198091 2.081619 7.382128 3.620730 2.643501 8.408804 4.248125 3.962661 2.160745 4.895695 1.102418 4.763234 3.348316 4.507354 7.281812 3.204244 9.723600 5.583828 5.211275 4.694791 1.800988 0.000000 2.489384 6.158394 3.745588 7.227676 3.414733 3.609396 7.869036 2.176038 3.871907 2.805751 5.386868 1.092577 3.444222 2.193991 3.099829 7.017622 4.777137 9.030451 3.441748 3.661681 5.833282 5.822198 0.000000 6.157124 2.487222 7.247315 3.744770 3.414719 7.877990 3.602597 3.872039 2.175944 5.386869 2.806141 3.444269 1.092565 2.194126 7.028459 3.096374 9.046024 4.770804 5.834101 5.822011 3.452685 3.653989 4.370222 0.000000 4.914509 4.914331 6.008499 5.997304 3.917198 6.103530 6.094342 3.426920 3.426862 4.751022 4.751410 2.180148 2.180217 1.095410 5.580533 5.572514 7.151494 7.138352 5.316561 5.461716 5.323468 5.456753 2.538967 2.539222 0.000000 2.333491 9.309597 3.223858 10.413359 5.916051 1.020212 11.242725 4.605451 6.889113 3.806672 8.282626 4.430113 6.850532 5.719134 2.053029 10.287752 2.170270 12.465089 4.263998 4.274996 8.652261 8.411558 3.560323 7.845550 6.008737 0.000000 9.309850 2.333694 10.427920 3.223903 5.917784 11.248443 1.020211 6.890241 4.604883 8.285474 3.806780 6.849341 4.425864 5.715481 10.295615 2.053119 12.475194 2.170227 8.655362 8.417345 4.264839 4.275265 7.844359 3.552313 6.003372 11.188569 0.000000 4.277768 11.397195 3.648105 12.167478 7.859628 2.133519 13.294362 6.602710 8.926473 5.558557 10.261242 6.551774 8.970049 7.853957 3.199733 12.241739 1.105978 14.428082 5.552226 6.050252 10.428813 10.431277 5.689005 9.977891 8.120697 2.580145 13.363469 0.000000 4.301071 10.881018 3.692322 11.586237 7.601430 2.131335 12.594857 6.271542 8.464230 5.594396 9.895199 5.863016 8.245280 6.998294 3.228199 11.635624 1.105522 13.652973 5.653081 6.326138 10.089288 10.230096 4.877388 9.162665 7.060930 2.576961 12.668371 1.799568 0.000000 3.919635 10.508417 2.449512 10.987817 7.063282 2.085749 12.285729 5.856188 8.065491 4.943046 9.372882 5.796784 8.099171 7.037526 2.536394 11.194819 1.101416 13.317606 4.681706 5.671773 9.400519 9.682772 5.020998 9.082023 7.327426 3.017640 12.469059 1.792517 1.793439 0.000000 10.865406 4.301417 11.582315 3.692152 7.590837 12.587110 2.131348 8.449978 6.263422 9.879380 5.593838 8.229054 5.852788 6.983773 11.627238 3.228190 13.650052 1.105521 10.069398 10.217257 5.656184 6.328307 9.144473 4.870441 7.045515 12.656644 2.577221 14.633300 13.737039 13.516736 0.000000 11.387896 4.277558 12.171459 3.648267 7.853790 13.292082 2.133519 8.918071 6.597563 10.252553 5.558654 8.959541 6.544035 7.843696 12.240023 3.199729 14.430717 1.105977 10.419006 10.424140 5.552004 6.055721 9.966127 5.682091 8.109245 13.356337 2.579778 15.357715 14.638392 14.281728 1.799584 0.000000 10.488354 3.919633 10.982263 2.449462 7.048724 12.275634 2.085741 8.046886 5.846194 9.351198 4.942576 8.079883 5.786541 7.022073 11.183731 2.536327 13.313720 1.101418 9.376497 9.660318 4.683699 5.677305 9.060508 5.016673 7.312392 12.454227 3.017603 14.275060 13.516618 13.065711 1.793441 1.792519 0.000000 C11H15N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:17,18,14,12,13,10,11,8,9,15,16,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:33OOO1O1N2NNC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;s1s3s6;s2s4s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s6;s7;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4731305 0.1189662 0.1171788 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= 9591 NPrTT= 49251 LenC2= 7657 LenP2D= 24465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.29D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -891.883547890345 -891.670693235370 0.212854654975 -892.104653890244 -0.433960654874 -892.185745032893 -0.081091142650 -892.226226225485 -0.040481192592 -892.241376757223 -0.015150531738 -892.242249939364 -0.000873182140 -892.242292801888 -0.000042862525 -892.242300990168 -0.000008188280 -892.242460608764 -0.000159618596 -892.242460028264 0.000000580500 -892.242461079296 -0.000001051032 -892.242461171772 -0.000000092477 -892.242461202941 -0.000000031168 -892.242461204870 -0.000000001929 -892.242461204884 -0.000000000015 -892.242461204914 -0.000000000030 -892.242461205 17 8.881617104641e+02 -4.556781666984e+03 1.541230939144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 2818572288 MDV= 2572984995 LenX= 2572984995 LenY= 2572940454 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139898. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 2.74D+02 8.48D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 8.37D+01 2.02D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 2.91D-01 7.89D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.06D-04 9.18D-04. 72 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 1.48D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.57D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 4.12D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.859 -0.043 134.930 0.107 -3.344 103.576 314.360 -0.181 264.031 0.484 -22.769 200.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.700S 2017-04-14T08:39:15.000+02:00 -18.79896 -18.79894 -18.74575 -18.74571 -14.03529 -14.03529 -13.99853 -10.04498 -10.04496 -9.95302 -9.95294 -9.94939 -9.94938 -9.93514 -9.93513 -9.92534 -9.91368 -9.91367 -1.00465 -1.00461 -0.92660 -0.92629 -0.87220 -0.85552 -0.85483 -0.73164 -0.72848 -0.68200 -0.66321 -0.63107 -0.62276 -0.56272 -0.55998 -0.54167 -0.53269 -0.50029 -0.48701 -0.46278 -0.44610 -0.43910 -0.43717 -0.42007 -0.41883 -0.40801 -0.40033 -0.39399 -0.38741 -0.38483 -0.38365 -0.36874 -0.35725 -0.35567 -0.35366 -0.35006 -0.33978 -0.32749 -0.30760 -0.29988 -0.25753 -0.25078 -0.25049 -0.23323 -0.23181 -0.22605 -0.22315 -0.22231 -0.20880 -0.06270 -0.04491 -0.00431 -0.00407 0.04039 0.04628 0.06887 0.07449 0.08078 0.09483 0.10085 0.10695 0.11229 0.11387 0.12268 0.13478 0.13481 0.14034 0.14172 0.15375 0.16216 0.16366 0.16777 0.17109 0.17518 0.17813 0.19827 0.20586 0.21688 0.21966 0.22482 0.22859 0.23046 0.23120 0.24581 0.26024 0.26107 0.26769 0.27200 0.27380 0.29099 0.30128 0.30778 0.31684 0.31902 0.34304 0.34620 0.34878 0.35625 0.36133 0.36484 0.38863 0.39443 0.39617 0.39975 0.40967 0.42278 0.43114 0.43658 0.43706 0.45698 0.46686 0.46968 0.48613 0.50113 0.51462 0.51553 0.54356 0.54682 0.56242 0.58026 0.58136 0.60020 0.60273 0.60441 0.61300 0.65211 0.65428 0.71018 0.72731 0.74052 0.74896 0.77062 0.78682 0.79915 0.80269 0.81515 0.82564 0.83923 0.84751 0.85405 0.85896 0.88491 0.90159 0.90879 0.92439 0.95567 0.95752 0.96923 0.97494 0.99588 1.01094 1.04183 1.04768 1.05245 1.05596 1.07849 1.08227 1.08972 1.12860 1.18474 1.20094 1.21239 1.24596 1.27722 1.27835 1.29921 1.39107 1.39946 1.40878 1.45147 1.65558 1.65746 1.70196 1.70779 22.33334 22.35812 22.36156 22.49015 22.52050 22.53640 22.53755 22.59844 22.62245 22.65182 22.74437 31.45723 31.45933 31.54621 41.50509 41.50574 41.53303 41.53387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.316135 -0.316004 -0.282632 -0.282360 -0.013097 -0.375593 -0.375604 0.092914 0.092659 -0.369055 -0.369454 -0.307411 -0.307388 -0.172922 0.310806 0.310635 -0.604730 -0.604702 0.270314 0.244589 0.270300 0.244720 0.252579 0.252657 0.236013 0.328276 0.328236 0.230137 0.228258 0.272789 0.228280 0.230111 0.272813 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 O O O O N N N C C C C C C C C C C C -0.316135 -0.316004 -0.282632 -0.282360 -0.013097 -0.047317 -0.047368 0.092914 0.092659 0.145848 0.145566 -0.054832 -0.054731 0.063091 0.310806 0.310635 0.126454 0.126502 0.00000 -3.83107207e-03 1.77237045e+00 -1.34011852e+00 2.24858574e+02 -4.33781754e-02 1.34929565e+02 1.06877961e-01 -3.34444973e+00 1.03576351e+02 -8.0355 0.0005 0.0006 0.0009 3.4542 3.6283 11.8461 18.5468 19.9746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5667 18.4390 19.4998 22.0297 46.0510 55.5024 99.7232 99.9959 132.6376 152.0320 153.6088 170.1025 173.1807 215.9503 219.3456 246.9132 253.1892 318.1471 336.9288 380.4270 425.8247 517.0039 532.6065 539.9247 580.9895 583.0493 590.2186 606.1356 635.5726 653.2724 693.1157 693.8667 735.0335 744.4180 784.0892 848.0559 851.7635 895.4664 913.5321 960.9487 979.0662 996.0144 998.0090 1019.8961 1031.5251 1080.5966 1101.4506 1105.2864 1127.0692 1127.1011 1146.8330 1146.8608 1166.4447 1200.5398 1202.8742 1223.7639 1234.7084 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