Gaussian 09 GINC-KIMIK2078 CBGUSER 000299310 EM64L-G09RevD.01 20-Apr-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 226.1246999999999 0 1 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3119.inp" -scrdir="/scratch/" chk=000299310.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 000299310 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 16 16 16 16 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 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 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 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 (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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 16 10 11 12 14 17 8 9 12 13 14 15 14 17 29 10 18 19 11 20 21 22 23 24 25 13 26 27 16 28 17 30 1.4422 1.4408 1.2234 1.2194 1.2085 1.4908 1.4856 1.389 1.4798 1.437 1.4043 1.4029 1.454 1.0314 1.5366 1.1162 1.1135 1.5385 1.1151 1.1173 1.1054 1.1039 1.1035 1.1059 1.5376 1.1208 1.1171 1.3542 1.1034 1.4542 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 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 10 8 8 9 13 13 14 14 14 17 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 8 8 22 1 1 1 9 9 24 2 2 5 6 6 6 12 12 26 3 3 6 6 6 16 15 15 17 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 12 12 14 15 15 17 29 29 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 5 13 13 12 26 27 26 27 27 6 7 7 16 28 28 17 30 30 7 16 16 113.1718 113.2947 118.693 124.2896 118.0186 119.9424 121.9803 124.9111 117.0326 118.0563 110.233 109.8667 107.8324 110.8643 110.5153 107.4421 110.14 107.8044 111.6292 110.0266 110.0508 107.1138 110.5401 102.2334 109.2352 112.1932 112.187 109.9849 110.5567 109.3996 102.3637 112.178 112.0198 109.875 121.6511 119.7502 118.394 109.4479 109.7345 110.2765 112.6888 108.3525 106.2849 120.7138 123.7591 115.5269 120.584 116.1011 123.3114 122.7997 121.7733 115.4265 116.4143 129.5043 114.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 14 14 14 15 15 15 13 13 15 15 13 13 14 14 17 17 29 29 14 14 29 29 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 5 5 5 6 6 28 28 15 15 30 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 8 22 23 9 24 25 10 18 19 10 18 19 11 20 21 11 20 21 2 13 2 13 12 26 27 12 26 27 3 7 3 7 16 28 16 28 3 6 3 6 4 16 4 16 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 6 26 27 6 26 27 17 30 17 30 4 7 4 7 -58.74 -178.3428 65.1671 58.8776 -65.1425 178.3585 -52.4592 -174.9239 68.2661 106.7521 -15.7127 -132.5226 52.5286 -67.5301 175.094 -105.3337 134.6076 17.2318 8.3731 -176.8405 165.1341 -20.0794 -109.014 15.1287 131.8803 68.2557 -167.6016 -50.85 1.2794 -178.8448 -175.9314 3.9445 179.3634 -1.2978 -3.4783 175.8605 178.0941 -1.7775 -1.9024 178.226 179.5364 -0.7915 -0.4671 179.2049 53.8176 167.2231 -68.3739 175.6936 -70.9008 53.5021 -65.2862 48.1194 172.5224 -54.1467 68.2622 -167.621 64.5594 -173.0316 -48.9149 -177.6364 -55.2275 68.8893 -79.1375 158.4676 41.1506 105.974 -16.4209 -133.7379 0.5839 -179.6664 -178.7056 1.0441 -178.919 1.4617 1.3167 -178.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7546 LenP2D= 25220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00423 0.00579 0.00784 0.00956 0.01134 0.01251 0.01311 0.01402 0.01460 0.01575 0.01942 0.02008 0.02210 0.02249 0.03215 0.03335 0.03664 0.04123 0.04910 0.05029 0.05473 0.05789 0.06175 0.06194 0.06319 0.06603 0.08824 0.08951 0.08999 0.09100 0.09870 0.10884 0.11612 0.11845 0.13269 0.13295 0.15762 0.15997 0.16068 0.16523 0.16823 0.20850 0.22298 0.22380 0.23127 0.24598 0.24803 0.25009 0.25018 0.26406 0.27499 0.28175 0.28751 0.28971 0.31620 0.31823 0.31944 0.32041 0.32179 0.32314 0.32377 0.32596 0.32886 0.33057 0.33153 0.33263 0.33296 0.33789 0.34546 0.35737 0.36721 0.38187 0.38343 0.38881 0.42719 0.42936 0.43889 0.44606 0.52668 0.54643 0.77646 0.94926 0.98885 RFO step: Lambda=-2.06988430D-06. 1 2 3 0.00150317 0.00000221 0.00000000 0.00001191 0.00001183 0.00001183 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 2.78416 2.77826 2.41328 2.39334 2.38538 2.80795 2.80526 2.60943 2.80254 2.67910 2.63984 2.63923 2.71584 1.93763 2.91014 2.08312 2.09304 2.92031 2.09353 2.08130 2.08222 2.09994 2.10055 2.08178 2.91798 2.07593 2.08395 2.59483 2.06605 2.76172 2.05986 1.91730 1.98316 2.07629 2.22334 2.06203 2.09557 2.12505 2.23610 2.01799 2.02905 1.92095 1.88512 1.89329 1.94621 1.90967 1.90772 1.91214 1.89904 1.94222 1.90737 1.88904 1.91381 1.93483 1.84378 1.91817 1.93432 1.92030 1.91108 1.95040 1.91981 1.84621 1.91163 1.92585 1.90883 2.14262 2.05554 2.08501 1.94240 1.87633 1.89098 2.00107 1.84675 1.90365 2.14187 2.15042 1.99088 2.13723 2.00258 2.14314 2.10413 2.11711 2.06194 2.09306 2.21805 1.97205 -1.03850 -3.13498 1.08815 1.03524 -1.09200 3.13158 -0.93659 -3.06502 1.15224 2.17679 0.04836 -2.01756 0.92012 -1.16418 3.00844 -2.19041 2.00848 -0.10209 -0.05589 3.08007 3.05317 -0.09405 -1.89097 0.31378 2.36882 1.21609 -2.86235 -0.80731 0.00770 -3.12896 -3.09874 0.04779 3.13978 -0.02464 -0.03763 3.08114 3.11778 -0.02877 -0.01401 3.12262 -3.13613 -0.00217 -0.00438 3.12958 0.98041 3.02204 -1.14499 3.07216 -1.16939 0.94676 -1.09845 0.94318 3.05934 -0.96242 1.16952 -3.01142 1.11674 -3.03450 -0.93226 -3.08308 -0.95113 1.15111 -1.37877 2.77021 0.67163 1.76817 -0.36603 -2.46461 0.00273 -3.13815 -3.11420 0.02810 -3.13377 0.01612 0.00713 -3.12617 -0.00008 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00006 -0.00009 0.00007 0.00001 -0.00008 -0.00013 -0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00008 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00008 -0.00001 -0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00014 -0.00007 -0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00013 0.00003 -0.00009 -0.00010 -0.00003 0.00005 -0.00007 0.00002 0.00005 0.00006 0.00003 -0.00009 -0.00005 -0.00003 0.00008 -0.00013 0.00009 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00004 0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00015 -0.00012 0.00012 -0.00015 0.00003 0.00004 0.00007 0.00007 -0.00018 0.00009 -0.00017 0.00010 -0.00015 0.00004 -0.00016 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00010 0.00002 0.00005 0.00002 -0.00006 -0.00003 0.00008 0.00003 0.00008 0.00003 0.00008 -0.00013 0.00013 -0.00008 -0.00002 -0.00016 -0.00015 -0.00015 -0.00016 0.00011 0.00021 -0.00047 0.00002 -0.00034 0.00024 0.00017 -0.00036 -0.00006 0.00010 0.00005 -0.00002 0.00005 0.00007 0.00008 -0.00001 -0.00012 -0.00012 0.00001 -0.00006 0.00007 0.00007 -0.00009 -0.00003 -0.00012 -0.00002 0.00013 -0.00030 0.00037 0.00009 -0.00027 0.00015 0.00011 -0.00048 0.00017 0.00030 0.00009 0.00003 -0.00016 -0.00021 -0.00030 0.00056 -0.00027 0.00028 -0.00006 -0.00006 -0.00001 0.00013 -0.00042 -0.00016 0.00008 0.00040 -0.00010 0.00020 -0.00032 0.00021 -0.00014 -0.00008 0.00013 0.00021 0.00003 -0.00019 0.00018 -0.00009 -0.00012 0.00000 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0.00009 0.00015 0.00002 0.00000 -0.00007 0.00010 -0.00016 0.00006 0.00065 -0.00035 -0.00024 0.00053 -0.00002 -0.00050 -0.00025 0.00015 -0.00003 0.00000 0.00049 -0.00037 0.00017 -0.00060 0.00050 -0.00006 0.00035 -0.00037 0.00052 0.00001 -0.00018 -0.00031 0.00018 -0.00025 0.00027 -0.00038 0.00002 0.00041 -0.00006 -0.00029 -0.00016 0.00035 -0.00018 0.00040 0.00055 -0.00042 -0.00033 -0.00052 0.00030 0.00009 0.00016 -0.00024 0.00059 -0.00014 -0.00045 -0.00030 -0.00008 0.00037 -0.00028 0.00055 -0.00026 0.00060 0.00068 0.00105 -0.00102 -0.00145 -0.00092 -0.00014 -0.00008 0.00029 -0.00013 -0.00007 0.00030 0.00012 0.00045 0.00098 0.00011 0.00044 0.00097 -0.00194 0.00077 -0.00193 0.00079 -0.00152 -0.00128 -0.00085 0.00042 0.00066 0.00108 0.00210 0.00006 0.00013 -0.00191 -0.00049 -0.00002 0.00154 0.00201 -0.00093 0.00112 -0.00109 0.00097 -0.00117 0.00009 -0.00102 0.00025 -0.00002 0.00013 -0.00026 0.00001 0.00016 -0.00023 -0.00012 0.00003 -0.00036 0.00046 0.00044 0.00030 -0.00020 -0.00022 -0.00036 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0.00139 0.00340 0.00380 0.00404 -0.00085 0.00104 -0.00363 -0.00173 -0.00170 -0.00153 -0.00133 0.00010 0.00027 0.00047 0.00438 -0.00222 0.00255 -0.00406 0.00049 0.00070 0.00237 0.00257 -0.00420 0.00245 -0.00390 0.00275 -0.00436 0.00088 -0.00466 0.00058 0.00013 0.00007 0.00013 0.00011 0.00005 0.00011 0.00034 0.00028 0.00035 -0.00029 -0.00031 -0.00015 -0.00081 -0.00082 -0.00067 -0.00097 -0.00099 -0.00083 0.00280 0.00219 0.00230 0.00099 0.00039 0.00050 0.00137 0.00050 0.00115 0.00027 0.00287 -0.00282 0.00372 -0.00197 2.78406 2.77824 2.41331 2.39337 2.38539 2.80781 2.80514 2.60940 2.80262 2.67919 2.63967 2.63902 2.71577 1.93769 2.91017 2.08315 2.09299 2.92031 2.09353 2.08140 2.08226 2.09992 2.10058 2.08180 2.91787 2.07605 2.08394 2.59484 2.06617 2.76162 2.05984 1.91736 1.98292 2.07641 2.22339 2.06241 2.09538 2.12491 2.23615 2.01815 2.02885 1.92081 1.88529 1.89309 1.94599 1.90986 1.90791 1.91205 1.89872 1.94265 1.90724 1.88938 1.91357 1.93492 1.84363 1.91807 1.93442 1.92038 1.91104 1.95035 1.91965 1.84609 1.91196 1.92592 1.90875 2.14249 2.05569 2.08500 1.94271 1.87676 1.89055 2.00080 1.84652 1.90382 2.14177 2.15045 1.99097 2.13746 2.00266 2.14283 2.10397 2.11696 2.06226 2.09274 2.21832 1.97212 -1.03820 -3.13476 1.08855 1.03496 -1.09255 3.13128 -0.93721 -3.06540 1.15164 2.17377 0.04558 -2.02056 0.92088 -1.16302 3.00983 -2.18701 2.01228 -0.09806 -0.05674 3.08111 3.04954 -0.09579 -1.89267 0.31225 2.36749 1.21619 -2.86208 -0.80684 0.01208 -3.13118 -3.09619 0.04373 3.14027 -0.02394 -0.03526 3.08372 3.11359 -0.02632 -0.01791 3.12537 -3.14049 -0.00129 -0.00904 3.13015 0.98053 3.02211 -1.14486 3.07227 -1.16935 0.94687 -1.09810 0.94347 3.05969 -0.96272 1.16921 -3.01158 1.11593 -3.03532 -0.93293 -3.08405 -0.95212 1.15028 -1.37598 2.77240 0.67394 1.76917 -0.36565 -2.46410 0.00410 -3.13765 -3.11306 0.02837 -3.13090 0.01329 0.01085 -3.12814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000058 0.005690 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.700175e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 16 10 11 12 14 17 8 9 12 13 14 15 14 17 29 10 18 19 11 20 21 22 23 24 25 13 26 27 16 28 17 30 1.4733 1.4702 1.2771 1.2665 1.2623 1.4859 1.4845 1.3809 1.483 1.4177 1.3969 1.3966 1.4372 1.0254 1.54 1.1023 1.1076 1.5454 1.1078 1.1014 1.1019 1.1112 1.1116 1.1016 1.5441 1.0985 1.1028 1.3731 1.0933 1.4614 1.09 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 8 8 9 13 13 14 14 14 17 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 8 8 22 1 1 1 9 9 24 2 2 5 6 6 6 12 12 26 3 3 6 6 6 16 15 15 17 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 12 12 14 15 15 17 29 29 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 5 13 13 12 26 27 26 27 27 6 7 7 16 28 28 17 30 30 7 16 16 109.8532 113.6264 118.9626 127.388 118.1458 120.0674 121.7561 128.1193 115.6226 116.2559 110.0626 108.0093 108.4776 111.5095 109.4161 109.3041 109.5577 108.8069 111.2812 109.2844 108.2339 109.653 110.8575 105.6406 109.9028 110.8282 110.025 109.4971 111.75 109.9971 105.78 109.5283 110.3429 109.368 122.7633 117.774 119.462 111.2913 107.5059 108.3449 114.6526 105.8113 109.0712 122.7204 123.2102 114.0688 122.454 114.7394 122.7929 120.5576 121.3016 118.1407 119.9233 127.085 112.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 14 14 14 15 15 15 13 13 15 15 13 13 14 14 17 17 29 29 14 14 29 29 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 5 5 5 6 6 28 28 15 15 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 15 15 15 15 16 16 16 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 8 22 23 9 24 25 10 18 19 10 18 19 11 20 21 11 20 21 2 13 2 13 12 26 27 12 26 27 3 7 3 7 16 28 16 28 3 6 3 6 4 16 4 16 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 6 26 27 6 26 27 17 30 17 30 4 7 4 -59.5018 -179.6213 62.3462 59.3149 -62.567 179.4264 -53.6629 -175.613 66.0184 124.7208 2.7707 -115.5979 52.7189 -66.7026 172.3706 -125.5012 115.0773 -5.8495 -3.2023 176.475 174.9338 -5.3888 -108.3445 17.978 135.7233 69.6767 -164.0008 -46.2556 0.4414 -179.276 -177.5445 2.738 179.8961 -1.4115 -2.1559 176.5364 178.6359 -1.6483 -0.8029 178.913 -179.6868 -0.1243 -0.251 179.3115 56.1731 173.1499 -65.6033 176.0218 -67.0014 54.2454 -62.9364 54.0404 175.2872 -55.1428 67.0085 -172.5418 63.9846 -173.8641 -53.4143 -176.6472 -54.4959 65.9538 -78.9979 158.7212 38.4818 101.3088 -20.9721 -141.2115 0.1565 -179.8027 -178.4307 1.6101 -179.5519 0.9234 0.4085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 226.1246999999999 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656210 0.000000 4.890127 4.755010 0.000000 7.663072 6.537518 4.580927 0.000000 2.845040 2.282416 3.858704 6.981115 0.000000 5.263250 3.077679 2.311210 4.059476 3.408622 0.000000 6.032799 5.261085 2.314353 2.266703 5.183163 2.402228 0.000000 2.448685 2.764870 5.192063 7.908449 1.490811 4.657169 6.313472 0.000000 2.449440 3.645180 3.163474 6.945551 1.485645 3.674917 4.915693 2.486243 0.000000 1.442217 3.738484 5.353242 7.658291 2.483539 5.083625 6.224079 1.536558 2.890291 0.000000 1.440810 4.407500 3.497770 6.690230 2.479563 4.230934 4.849251 2.888006 1.538532 2.406499 0.000000 4.004967 1.223402 3.701120 6.240686 1.388996 2.463523 4.617549 2.477945 2.541961 3.436142 3.479717 0.000000 4.959465 2.393261 2.767104 5.538792 2.514880 1.479770 3.755748 3.887744 2.993688 4.711891 4.029326 1.537575 0.000000 5.215689 4.298027 1.219352 3.576945 3.987553 1.437005 1.402920 5.259906 3.706451 5.404485 3.962810 3.467184 2.500505 0.000000 6.035355 3.164409 3.587278 3.609533 4.245361 1.404257 2.787593 5.241946 4.807859 5.598235 5.204817 3.086376 2.497202 2.484838 0.000000 6.724035 4.381724 4.073846 2.410626 5.358112 2.395997 2.440091 6.273385 5.758321 6.369875 5.877148 4.325134 3.743284 2.855750 1.354174 0.000000 6.803363 5.391427 3.653595 1.208530 5.857032 2.856457 1.453966 6.846052 5.898715 6.738656 5.803823 5.062270 4.336193 2.533174 2.466152 1.454183 0.000000 3.416952 2.321360 5.830896 8.085215 2.144663 4.856294 6.693069 1.116249 3.443544 2.197446 3.885250 2.561358 4.093488 5.700775 5.175305 6.233584 7.014816 0.000000 2.766306 3.602004 5.806934 8.906657 2.116401 5.505028 7.189793 1.113515 2.787023 2.190931 3.334961 3.255386 4.552543 6.049271 6.205756 7.290828 7.829838 1.797516 0.000000 2.755065 4.353365 3.985868 8.018351 2.112756 4.661476 5.931794 2.780067 1.115117 3.325558 2.187608 3.311049 3.780848 4.685249 5.828359 6.832127 6.973129 3.794435 2.617002 0.000000 3.412300 3.917536 2.216614 6.402788 2.163122 3.116653 4.236479 3.460177 1.117275 3.896121 2.189541 2.702085 2.524370 2.945513 4.422967 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4.043241 5.649570 5.152821 6.223971 6.985180 0.000000 2.756124 3.520532 5.873190 9.043126 2.116094 5.491727 7.234017 1.107589 2.775947 2.175388 3.307609 3.152437 4.465522 6.076219 6.204445 7.346175 7.899663 1.802538 0.000000 2.781655 4.332227 4.074205 8.210097 2.119285 4.675993 6.033883 2.786287 1.107848 3.339255 2.178598 3.234460 3.707293 4.755324 5.850996 6.927966 7.086514 3.776860 2.617830 0.000000 3.426229 3.992331 2.277705 6.510419 2.145583 3.182196 4.271488 3.438759 1.101376 3.869250 2.160160 2.725761 2.603158 2.996463 4.479394 5.422370 5.408394 4.235296 3.796708 1.805849 0.000000 2.064001 4.679645 6.665461 9.058744 3.438591 6.393902 7.588287 2.189141 3.885688 1.101865 3.335251 4.488538 5.867784 6.753888 6.897883 7.718983 8.115116 2.596868 2.485593 4.134136 4.905910 0.000000 2.126075 3.833564 5.365614 7.281651 2.782150 4.978410 5.940534 2.185952 3.309296 1.111239 2.681317 3.573727 4.793985 5.267231 5.390002 6.061229 6.384534 2.508920 3.097295 4.017931 4.074491 1.807288 0.000000 2.124796 4.560608 3.453003 6.295729 2.781404 4.130747 4.512657 3.301745 2.184520 2.683896 1.111564 3.649018 4.148954 3.783407 5.019134 5.593924 5.424031 4.084663 3.998152 3.095252 2.456312 3.667444 2.474526 0.000000 2.062997 5.654872 4.040188 7.729525 3.430879 5.288384 5.718790 3.865666 2.187554 3.337005 1.101633 4.581049 4.975601 4.818725 6.409509 7.102975 6.850733 4.897245 4.095539 2.477140 2.539081 4.116165 3.667229 1.805925 0.000000 5.102653 3.335061 2.332335 6.021850 2.718659 2.094350 3.890460 4.182425 2.702615 5.090675 4.008597 2.237455 1.098535 2.516026 3.363224 4.510581 4.804337 4.576040 4.579621 3.199194 2.001835 6.117082 5.165948 4.074280 4.534631 0.000000 6.110670 2.545117 3.706068 6.052023 3.305970 2.108319 4.389583 4.524651 3.985848 5.673563 5.273641 2.128003 1.102780 3.282753 2.684817 4.010993 4.805971 4.485315 4.995946 4.483489 3.592641 6.606471 5.638256 5.227397 6.010073 1.792920 0.000000 6.690513 2.645648 4.457426 4.592055 4.248272 2.103587 3.814283 5.154725 5.194955 5.946307 5.990153 2.964988 2.613855 3.404713 1.093307 2.169553 3.474986 4.785865 5.992404 6.026607 4.907617 6.825966 5.468812 5.520524 6.888464 3.648817 2.473940 0.000000 6.816517 6.179212 2.537338 2.526474 5.782815 3.281949 1.025351 7.006596 5.458989 7.009756 5.526382 5.427942 4.537853 2.059228 3.749894 3.344987 2.102514 7.360798 7.829490 6.402790 4.620925 8.068680 6.435646 4.725847 5.772356 4.515155 5.256573 4.839174 0.000000 8.064029 4.934429 5.236839 2.737091 6.183405 3.418159 3.413628 7.056845 6.870376 7.427141 7.267983 5.133089 4.646682 3.970627 2.151488 1.090032 2.196957 6.746009 8.037646 7.864098 6.434860 8.306977 6.657073 6.476286 8.061039 5.474035 4.734917 2.531748 4.261972 0.000000 0.8261262 0.2724912 0.2471114 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7488 LenP2D= 24896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.37D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -852.594157395857 -852.156822776246 0.437334619611 -852.703188478272 -0.546365702026 -852.967914666112 -0.264726187839 -852.967925983598 -0.000011317486 -852.975667735049 -0.007741751452 -852.976277655539 -0.000609920489 -852.976403492362 -0.000125836824 -852.976433727838 -0.000030235476 -852.976437299747 -0.000003571909 -852.976351320057 0.000085979691 -852.976350919629 0.000000400428 -852.976351723818 -0.000000804189 -852.976351774712 -0.000000050894 -852.976351813147 -0.000000038435 -852.976351814902 -0.000000001754 -852.976351815027 -0.000000000126 -852.976351815032 -0.000000000005 -852.976351815058 -0.000000000025 -852.976351815 19 8.497175223129e+02 -4.516304149510e+03 1.552541893629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33145132e-01 6.25343256e-01 -7.59770995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 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 0.015884932 -0.011849489 0.005069058 -0.014688169 0.059116251 0.038239777 0.037448039 -0.037549602 -0.037750122 -0.061568698 -0.032246426 0.042461892 -0.003455111 -0.009798378 0.005695884 -0.007239202 0.001243212 0.002022126 0.008876035 0.019560377 -0.003434742 0.003438533 0.013813501 -0.001741212 -0.000931979 -0.001962944 -0.016120849 0.008410609 0.002753072 0.003928071 0.003861393 -0.008952236 -0.006199247 0.017760759 -0.041729188 -0.036836573 0.003040249 -0.004967323 -0.015677588 -0.033237124 0.029820828 0.030069311 0.014484846 0.003185014 -0.013694928 -0.018007891 0.001165111 0.016254654 0.053433615 0.012864543 -0.040049019 -0.001836978 -0.008134466 -0.004470022 -0.003156340 -0.002917608 0.002640637 -0.002143735 -0.001072777 0.004954351 0.007964892 0.001630280 0.009290217 -0.003575934 0.007385320 0.000850727 -0.004492007 0.004655797 0.001931318 -0.007079890 0.000341816 -0.001225476 -0.007094046 0.001409906 -0.004293252 -0.008903772 0.006206839 0.010734573 0.001460834 -0.004567000 0.008483718 -0.000440621 -0.006969856 -0.001413884 0.000330022 0.006173485 0.001314173 0.001456740 0.001391942 -0.001033572 0.061568698 0.018559932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.995570026546 -852.995728504128 -0.000158477582 -852.995723047928 0.000005456199 -852.995730217173 -0.000007169244 -852.995633702175 0.000096514997 -852.995632583961 0.000001118214 -852.995634148287 -0.000001564325 -852.995634115911 0.000000032376 -852.995634193261 -0.000000077350 -852.995634196015 -0.000000002753 -852.995634196113 -0.000000000098 -852.995634196178 -0.000000000065 -852.995634196153 0.000000000025 -852.995634196 13 8.491800665414e+02 -4.474772227768e+03 1.532013401109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.776996 -18.770993 -18.754701 -18.751649 -14.092143 -14.066741 -14.058931 -10.066463 -10.028366 -10.021290 -9.984866 -9.974224 -9.958929 -9.958906 -9.951917 -9.947322 -9.932453 -1.006195 -0.967968 -0.965140 -0.950335 -0.917962 -0.873256 -0.867874 -0.750026 -0.725503 -0.704297 -0.670600 -0.645475 -0.614685 -0.601680 -0.574047 -0.540047 -0.520243 -0.505257 -0.483845 -0.473743 -0.448670 -0.443439 -0.442599 -0.434866 -0.427281 -0.414614 -0.408457 -0.402399 -0.393724 -0.377790 -0.371406 -0.367288 -0.364475 -0.363398 -0.344109 -0.340036 -0.334234 -0.324710 -0.279057 -0.259674 -0.259169 -0.240710 -0.235913 -0.224836 -0.217828 -0.211324 -0.090219 -0.057961 -0.050448 0.034826 0.042731 0.051616 0.067039 0.070885 0.078026 0.086658 0.092692 0.095046 0.104279 0.107360 0.116317 0.121229 0.126696 0.134583 0.137702 0.147904 0.154585 0.161320 0.165085 0.176354 0.179335 0.185636 0.194842 0.203682 0.206843 0.215538 0.219635 0.239686 0.249394 0.265778 0.271359 0.276832 0.287493 0.291146 0.294245 0.296028 0.309127 0.315766 0.323338 0.331817 0.332161 0.339537 0.347499 0.349119 0.362398 0.376202 0.380724 0.399374 0.404315 0.415517 0.421758 0.438375 0.443687 0.452288 0.465200 0.475333 0.493267 0.500290 0.518907 0.524520 0.547149 0.566881 0.585840 0.618820 0.636430 0.652360 0.672042 0.692676 0.711840 0.732092 0.743640 0.763311 0.768761 0.793723 0.804360 0.816432 0.824316 0.839456 0.847689 0.859250 0.879280 0.881456 0.895580 0.913132 0.936038 0.955475 0.963601 0.967915 0.973789 1.005011 1.009859 1.031607 1.060965 1.087394 1.111076 1.120030 1.123445 1.134217 1.150296 1.181566 1.202886 1.240557 1.294989 1.345867 1.358497 1.407803 1.471193 1.479742 1.662348 1.674608 1.687135 1.704503 22.274913 22.371937 22.413924 22.449463 22.482563 22.528272 22.568111 22.581988 22.631054 22.658296 31.426734 31.455454 31.472801 41.500684 41.531541 41.542610 41.546437 29.118209 29.117536 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2.298166 1.772051 1.897188 2.545731 2.172220 1.944357 2.519184 1.919274 2.941893 1.953255 2.196838 2.759757 2.231330 2.401605 2.480087 2.287148 2.792876 2.326068 2.086192 2.286631 2.258872 2.439580 2.448809 2.657486 2.394106 2.489358 2.709780 2.662745 2.764820 2.633876 2.862586 2.722609 2.698753 2.672422 2.711439 2.822275 2.827062 2.823847 2.812421 2.774216 2.869784 2.899161 2.792079 2.968497 2.881159 2.827971 2.968895 2.839562 2.767115 2.684793 2.692071 2.750129 2.730599 2.908253 2.798229 2.803838 2.826964 2.881495 2.933486 2.808490 3.627453 3.909984 3.850521 2.874325 5.155994 5.153579 5.190200 5.188392 57.402974 57.400133 57.405538 57.406011 57.394421 57.410565 57.386890 57.377008 57.389648 57.395134 80.074673 80.075431 80.072644 105.847813 105.844095 105.844460 105.843336 8.491800665415D+02 PT2412.200S 2018-04-20T04:07:32.000+02:00 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 O O O O N N N C C C C C C C C C C H H H H H H H H H 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85934 0.95086 0.90111 1.12352 1.07235 1.20427 0.34937 0.27803 0.36898 1.13252 0.85920 0.97023 0.86733 1.23926 1.03275 1.10402 0.44479 0.27283 0.36539 1.13250 0.85921 0.96919 0.86571 1.11495 1.19796 1.07235 0.35000 0.37057 0.35657 1.13254 0.85915 0.97672 0.85571 1.05379 1.24635 1.07017 0.29557 0.39321 0.35624 1.15923 0.83107 0.82462 0.68652 0.99055 0.99518 1.08235 0.11019 0.14385 0.30387 1.15918 0.83108 0.82778 0.68860 1.03423 0.96878 1.08743 0.21491 0.04805 0.28822 1.15921 0.83105 0.83325 0.72780 1.02521 1.00654 1.08115 0.18066 0.24387 0.30778 1.17428 0.81421 0.73423 0.62229 0.84992 0.93088 0.86885 0.12561 0.13007 0.11587 1.17428 0.81420 0.73327 0.64722 0.97628 0.77706 0.89688 0.18743 0.05582 0.12486 1.17441 0.81418 0.74621 0.60390 0.96079 0.74809 0.87896 0.21213 0.04843 0.11273 1.17441 0.81417 0.74678 0.59831 0.82179 0.90760 0.85731 0.12832 0.13631 0.10740 1.17454 0.81416 0.78912 0.23805 0.84736 0.82651 0.81102 0.05344 0.05922 0.12462 1.17425 0.81416 0.73109 0.71163 0.82028 0.95467 0.88736 0.10576 0.20676 0.12912 1.17445 0.81443 0.79353 0.12435 0.83972 0.84845 0.81801 0.08540 0.15085 0.11993 1.17444 0.81418 0.77306 0.44236 0.84637 0.94224 0.78929 0.05187 0.12139 0.11408 1.17429 0.81422 0.74788 0.53024 0.88928 0.89423 0.86791 0.11437 0.05079 0.20508 1.17456 0.81414 0.79567 0.23328 0.80461 0.90671 0.77444 0.09447 0.11942 0.13060 0.50347 0.23080 0.51080 0.25605 0.51156 0.25584 0.50638 0.21946 0.51446 0.25786 0.51189 0.28493 0.51177 0.28886 0.51430 0.25514 0.50679 0.22518 0.50827 0.21825 0.50665 0.20114 0.48131 0.15625 0.50631 0.23359 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 O O O O 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 -0.240259 -0.288314 -0.288998 -0.239456 -0.127428 -0.148271 -0.396524 -0.366209 -0.387314 -0.299825 -0.292400 0.261974 -0.535099 0.230869 -0.069268 -0.288283 0.152095 0.265731 0.233153 0.232598 0.274160 0.227680 0.203184 0.199377 0.230562 0.268026 0.273482 0.292215 0.362436 0.260106 0.00000 1.01944979e+00 6.39073494e-01 -7.98992675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5912 1.6244 -2.0308 3.6711 -114.5162 -105.9671 -98.9480 -4.0926 4.0806 0.1940 -8.0391 0.5100 7.5291 -4.0926 4.0806 0.1940 -1.0012 -35.1796 42.2636 -39.6499 69.3889 -25.2264 -5.5214 18.9061 10.6241 -2.3682 -4771.1188 -1144.1673 -641.9677 -150.7912 85.9849 -183.0923 -3.6596 -6.4769 -13.7342 -884.7308 -807.5538 -307.3533 139.7902 -5.2285 -61.7852 0 -852.9956342 6.154E-9 1.445E-4 -5.9768522,0.3791542,5.597698,-3.0427306,3.0338236,0.144227 C01 [X(C10H13N3O4)] 1.0194498 0.6390735 -0.7989927 @ -0.000027391 0.000035088 0.000044824 -0.000014214 -0.000064431 0.000096387 0.000196728 -0.000012540 0.000242625 -0.000081412 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-0.000019925 226.1246999999999 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000299310 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3754.inp" -scrdir="/scratch/" chk=000299310-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 000299310 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 16 16 16 16 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 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 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 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 (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| 0.000687 0.000156 0.066279 0.021747 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.232112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.5831391118 196 460 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 226.1246999999999 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905628 0.000000 5.224450 4.851570 0.000000 8.287968 6.632149 4.680477 0.000000 2.886352 2.333714 3.884071 7.026554 0.000000 5.637630 3.124162 2.356918 4.125884 3.410866 0.000000 6.519700 5.272721 2.343538 2.338529 5.147354 2.361248 0.000000 2.481500 2.801409 5.276842 8.066326 1.485901 4.713737 6.377803 0.000000 2.496680 3.729419 3.292770 7.170868 1.484482 3.788566 5.055044 2.485885 0.000000 1.473314 3.944415 5.567698 8.089458 2.479799 5.345298 6.525527 1.539981 2.901425 0.000000 1.470194 4.634065 3.815781 7.237904 2.475426 4.585858 5.294519 2.884133 1.545362 2.409016 0.000000 4.184685 1.277051 3.758550 6.341343 1.380852 2.499356 4.619072 2.470179 2.569011 3.569398 3.639637 0.000000 5.176429 2.419292 2.812343 5.608834 2.527554 1.483039 3.726959 3.894305 3.048487 4.863565 4.244027 1.544128 0.000000 5.622414 4.334311 1.266500 3.658844 3.970650 1.417717 1.396618 5.319525 3.835354 5.660427 4.352618 3.481713 2.488559 0.000000 6.479365 3.215478 3.623091 3.650193 4.254915 1.396941 2.724558 5.323868 4.931104 5.931330 5.603155 3.138595 2.495353 2.458867 0.000000 7.268018 4.442755 4.146974 2.440071 5.384485 2.428084 2.416999 6.391656 5.933084 6.766852 6.360997 4.398995 3.773619 2.880667 1.373126 0.000000 7.352719 5.444883 3.696209 1.262289 5.854995 2.866868 1.437162 6.951590 6.062920 7.113420 6.287845 5.113302 4.349814 2.548340 2.462061 1.461438 0.000000 3.443693 2.287018 5.829706 8.096482 2.106152 4.815373 6.624132 1.102340 3.414138 2.198079 3.863861 2.501079 4.043240 5.649570 5.152821 6.223971 6.985180 0.000000 2.756123 3.520532 5.873189 9.043126 2.116094 5.491727 7.234016 1.107588 2.775946 2.175388 3.307608 3.152438 4.465521 6.076219 6.204445 7.346175 7.899663 1.802538 0.000000 2.781654 4.332228 4.074205 8.210097 2.119285 4.675993 6.033883 2.786287 1.107847 3.339254 2.178597 3.234460 3.707293 4.755324 5.850996 6.927966 7.086514 3.776860 2.617830 0.000000 3.426228 3.992331 2.277705 6.510420 2.145582 3.182196 4.271488 3.438758 1.101376 3.869249 2.160159 2.725760 2.603159 2.996464 4.479394 5.422370 5.408394 4.235296 3.796707 1.805848 0.000000 2.064001 4.679645 6.665461 9.058744 3.438591 6.393903 7.588287 2.189140 3.885688 1.101865 3.335251 4.488538 5.867784 6.753889 6.897884 7.718983 8.115117 2.596868 2.485593 4.134136 4.905910 0.000000 2.126075 3.833564 5.365614 7.281650 2.782149 4.978410 5.940534 2.185953 3.309296 1.111239 2.681318 3.573727 4.793984 5.267231 5.390002 6.061229 6.384534 2.508921 3.097295 4.017931 4.074490 1.807289 0.000000 2.124796 4.560608 3.453003 6.295729 2.781404 4.130747 4.512657 3.301745 2.184519 2.683897 1.111564 3.649018 4.148954 3.783407 5.019134 5.593924 5.424031 4.084664 3.998152 3.095251 2.456311 3.667445 2.474526 0.000000 2.062998 5.654872 4.040187 7.729525 3.430879 5.288384 5.718790 3.865666 2.187553 3.337005 1.101633 4.581050 4.975601 4.818725 6.409509 7.102975 6.850733 4.897246 4.095539 2.477140 2.539080 4.116165 3.667229 1.805925 0.000000 5.102652 3.335061 2.332335 6.021850 2.718659 2.094351 3.890460 4.182425 2.702615 5.090675 4.008596 2.237454 1.098535 2.516026 3.363224 4.510580 4.804338 4.576039 4.579620 3.199194 2.001835 6.117082 5.165948 4.074280 4.534630 0.000000 6.110670 2.545117 3.706068 6.052023 3.305970 2.108319 4.389582 4.524652 3.985849 5.673563 5.273641 2.128003 1.102779 3.282752 2.684817 4.010992 4.805971 4.485315 4.995946 4.483489 3.592641 6.606470 5.638256 5.227397 6.010073 1.792920 0.000000 6.690512 2.645648 4.457426 4.592055 4.248272 2.103586 3.814283 5.154725 5.194955 5.946306 5.990153 2.964987 2.613854 3.404712 1.093306 2.169553 3.474986 4.785865 5.992404 6.026606 4.907616 6.825966 5.468811 5.520524 6.888463 3.648817 2.473939 0.000000 6.816517 6.179211 2.537338 2.526474 5.782815 3.281949 1.025351 7.006596 5.458989 7.009755 5.526382 5.427941 4.537853 2.059228 3.749893 3.344986 2.102513 7.360797 7.829490 6.402789 4.620925 8.068680 6.435646 4.725847 5.772356 4.515155 5.256573 4.839174 0.000000 8.064029 4.934430 5.236839 2.737090 6.183405 3.418159 3.413628 7.056846 6.870377 7.427141 7.267983 5.133089 4.646682 3.970627 2.151488 1.090032 2.196958 6.746010 8.037646 7.864098 6.434860 8.306978 6.657073 6.476286 8.061039 5.474036 4.734917 2.531749 4.261972 0.000000 C10H13N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:16,15,8,9,10,11,13,17,12,14,7,5,6,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30OO1O1O1NNNCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s1s9;s2s5;s6s12;s3s6s7;s6;s15;s4s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8261262 0.2724912 0.2471114 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= 8256 NPrTT= 42591 LenC2= 7488 LenP2D= 24896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.37D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -852.598416012577 -851.974208219199 0.624207793378 -852.610485793404 -0.636277574205 -852.986096859561 -0.375611066157 -852.979467413406 0.006629446155 -852.975455338228 0.004012075177 -852.995273717647 -0.019818379418 -852.995714081111 -0.000440363464 -852.995736500110 -0.000022419000 -852.995581691357 0.000154808753 -852.995580248649 0.000001442708 -852.995582260397 -0.000002011749 -852.995582235881 0.000000024516 -852.995582314551 -0.000000078670 -852.995582319103 -0.000000004552 -852.995582319512 -0.000000000408 -852.995582319559 -0.000000000047 -852.995582319558 0.000000000001 -852.995582320 18 8.491803035954e+02 -4.474772583270e+03 1.532013558243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202015. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 3.18D+02 9.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.33D+02 2.08D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 5.77D-01 8.87D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 4.74D-04 2.39D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 8.26D-08 2.96D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 1.50D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.80D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.245 -1.023 136.724 -22.875 -7.558 109.372 304.905 -0.592 276.149 -82.807 -25.269 207.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.900S 2018-04-20T04:15:04.000+02:00 -18.77698 -18.77099 -18.75470 -18.75165 -14.09212 -14.06674 -14.05896 -10.06646 -10.02836 -10.02130 -9.98485 -9.97423 -9.95893 -9.95890 -9.95192 -9.94732 -9.93244 -1.00619 -0.96797 -0.96514 -0.95033 -0.91795 -0.87327 -0.86787 -0.75002 -0.72551 -0.70430 -0.67060 -0.64547 -0.61469 -0.60168 -0.57405 -0.54004 -0.52024 -0.50525 -0.48384 -0.47374 -0.44867 -0.44344 -0.44260 -0.43486 -0.42728 -0.41461 -0.40845 -0.40240 -0.39373 -0.37779 -0.37141 -0.36729 -0.36447 -0.36340 -0.34411 -0.34004 -0.33423 -0.32471 -0.27905 -0.25967 -0.25917 -0.24072 -0.23591 -0.22483 -0.21782 -0.21133 -0.09022 -0.05796 -0.05045 0.03484 0.04273 0.05162 0.06704 0.07090 0.07802 0.08667 0.09269 0.09505 0.10428 0.10735 0.11631 0.12123 0.12670 0.13458 0.13770 0.14791 0.15459 0.16133 0.16509 0.17636 0.17934 0.18564 0.19485 0.20368 0.20685 0.21556 0.21964 0.23970 0.24943 0.26579 0.27138 0.27683 0.28750 0.29115 0.29423 0.29602 0.30914 0.31577 0.32336 0.33182 0.33216 0.33954 0.34749 0.34914 0.36241 0.37621 0.38072 0.39938 0.40433 0.41554 0.42177 0.43836 0.44370 0.45229 0.46519 0.47535 0.49328 0.50032 0.51894 0.52452 0.54719 0.56690 0.58582 0.61883 0.63646 0.65237 0.67201 0.69269 0.71181 0.73210 0.74367 0.76333 0.76876 0.79374 0.80438 0.81642 0.82431 0.83946 0.84773 0.85925 0.87930 0.88150 0.89559 0.91316 0.93606 0.95550 0.96362 0.96796 0.97379 1.00502 1.00988 1.03161 1.06098 1.08739 1.11109 1.12004 1.12345 1.13422 1.15030 1.18157 1.20289 1.24057 1.29499 1.34587 1.35851 1.40778 1.47124 1.47975 1.66234 1.67461 1.68711 1.70449 22.27492 22.37195 22.41392 22.44947 22.48257 22.52828 22.56811 22.58199 22.63106 22.65831 31.42674 31.45547 31.47277 41.50069 41.53154 41.54261 41.54644 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 O O O O 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 -0.240281 -0.288395 -0.289024 -0.239451 -0.127509 -0.148186 -0.396501 -0.366265 -0.387371 -0.299669 -0.292396 0.262215 -0.535277 0.230833 -0.069217 -0.288268 0.152097 0.265700 0.233180 0.232608 0.274180 0.227653 0.203143 0.199365 0.230565 0.268041 0.273507 0.292189 0.362428 0.260105 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 O O O O N N N C C C C C C C C C C -0.240281 -0.288395 -0.289024 -0.239451 -0.127509 -0.148186 -0.034073 0.132615 0.119417 0.131128 0.137535 0.262215 0.006270 0.230833 0.222971 -0.028163 0.152097 0.00000 -1.06436758e+00 5.40461003e-01 8.13114796e-01 1.74245416e+02 -1.02323314e+00 1.36724007e+02 -2.28747775e+01 -7.55816541e+00 1.09372416e+02 -18.3510 -5.6355 -0.7278 -0.0004 -0.0002 0.0002 18.3614 31.9846 59.8809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8310 30.9188 59.8743 79.9402 83.3935 149.4716 174.2207 178.1813 234.4127 273.7104 296.1816 325.4853 369.7094 377.4887 399.1455 416.9378 439.9073 462.6944 467.4252 516.1801 555.0156 573.3539 591.6986 663.4600 685.9750 697.8169 727.9022 751.4098 770.6032 800.2513 806.2231 817.6057 836.4842 894.6503 933.8176 941.4737 951.6667 962.0765 1008.2760 1031.6686 1051.3293 1070.6532 1073.1147 1113.8003 1171.9271 1173.2804 1192.7405 1198.9026 1211.7006 1254.7508 1265.3050 1277.2036 1305.1997 1331.8868 1340.3713 1344.6720 1348.2196 1356.7087 1368.2152 1379.7786 1409.4432 1426.9605 1446.1260 1450.7046 1454.6280 1459.4672 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