Gaussian 09 GINC-KIMIK2034 CBGUSER 000244797 EM64L-G09RevD.01 24-Jan-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 188.0965999999999 0 1 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24875.inp" -scrdir="/scratch/" chk=000244797.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 14 7 11 10 11 13 10 13 19 13 23 24 12 15 16 9 10 17 11 18 14 20 21 22 1.4635 1.3758 1.2036 1.2075 1.2078 1.4243 1.448 1.0244 1.4077 1.0143 1.0067 1.4961 1.1085 1.1077 1.3318 1.5 1.1 1.4865 1.0954 1.33 1.0925 1.0818 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 13 13 13 23 1 1 1 12 12 15 9 9 10 8 8 11 2 2 5 1 1 3 7 7 14 4 4 5 12 12 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 13 19 19 23 24 24 12 15 16 15 16 16 10 17 17 11 18 18 5 8 8 3 9 9 14 20 20 5 6 6 21 22 22 117.8211 123.5344 118.6182 117.5587 116.6044 121.8407 114.6355 108.4012 109.6605 101.7758 112.8999 112.9789 110.4956 122.8485 123.003 114.1012 120.601 124.111 115.2805 123.4313 124.4925 112.0662 122.7114 107.9699 129.3183 122.8794 114.4806 122.6388 123.9622 122.6398 113.2164 123.0001 124.1737 112.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 13 13 19 19 10 10 19 19 23 23 24 24 1 1 15 15 16 16 10 10 17 17 9 9 17 17 8 8 18 18 7 7 20 20 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 7 7 7 11 11 10 10 10 10 13 13 13 13 13 13 13 13 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 15 16 3 9 2 8 2 8 4 6 4 6 4 5 4 5 14 20 14 20 14 20 11 18 11 18 2 5 2 5 1 3 1 3 21 22 21 22 -98.49 25.1749 142.1939 -1.0669 179.1524 14.588 -166.5151 -171.7426 7.1543 31.3821 -153.4126 -142.3497 32.8556 -10.231 174.4914 -159.5279 25.1944 -179.2247 0.3831 59.0774 -121.3148 -67.2197 112.3881 -177.8953 1.0592 -0.5439 178.4106 93.1185 -85.7645 -84.4483 96.6687 174.368 -5.3935 -4.6746 175.5639 179.7053 -0.5199 0.1291 179.904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4629 LenP2D= 15325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.77D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00260 0.00469 0.00928 0.00952 0.01243 0.01265 0.01517 0.01676 0.01812 0.01973 0.02019 0.02223 0.02999 0.03041 0.03275 0.04517 0.05503 0.06235 0.06735 0.07197 0.11730 0.13634 0.13893 0.15778 0.15897 0.15948 0.16010 0.16040 0.16089 0.16292 0.21032 0.21231 0.21776 0.21992 0.22190 0.23583 0.24907 0.25010 0.25238 0.25421 0.27261 0.28051 0.32774 0.32871 0.33151 0.33519 0.33843 0.34197 0.34546 0.35136 0.35840 0.36194 0.37064 0.39026 0.40715 0.43826 0.44821 0.45592 0.46810 0.50254 0.59133 0.60838 0.84005 1.01070 1.02165 RFO step: Lambda=-6.13147503D-09. 1 2 0.00063972 0.00000020 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.84927 2.64907 2.37574 2.36855 2.36552 2.66909 2.71282 1.93331 2.63727 1.92372 1.92445 2.85041 2.08433 2.08316 2.57511 2.83850 2.07315 2.81071 2.07197 2.56248 2.07629 2.07073 2.07187 2.02440 2.21133 2.02223 2.04520 2.03170 2.16866 2.07162 1.92488 1.89749 1.79573 1.94767 1.95834 1.93323 2.19777 2.08141 1.99924 2.11037 2.15201 2.02014 2.18311 2.09973 2.00029 2.16809 1.90761 2.20747 2.15329 2.02786 2.10202 2.18068 2.15086 1.95145 2.12061 2.12008 2.04246 -1.57273 0.56793 2.61848 -0.05251 3.09397 0.01339 -3.13923 3.05063 -0.10199 0.18028 -2.98215 -2.85575 0.26501 0.02777 -3.09340 -2.95094 0.21107 2.04006 -1.10649 -0.07090 3.06573 -2.25236 0.88427 -3.07137 0.02946 -0.04054 3.06029 2.54728 -0.58386 -0.48809 2.66395 3.12550 -0.01106 0.02173 -3.11483 3.12346 -0.02744 -0.01297 3.11932 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00012 -0.00012 -0.00009 -0.00005 0.00007 -0.00002 0.00008 0.00005 0.00015 -0.00007 -0.00010 -0.00013 -0.00017 -0.00006 -0.00003 0.00010 0.00014 0.00055 0.00046 0.00051 0.00042 0.00053 0.00044 -0.00007 -0.00004 0.00003 0.00006 0.00007 -0.00002 -0.00002 -0.00012 -0.00009 0.00003 -0.00012 0.00000 -0.00008 -0.00003 0.00001 0.00006 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00008 -0.00004 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00007 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00007 -0.00001 -0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00015 -0.00010 -0.00011 -0.00009 -0.00013 -0.00016 -0.00008 -0.00013 -0.00005 -0.00060 -0.00059 -0.00063 -0.00062 -0.00007 -0.00008 -0.00014 -0.00015 0.00031 0.00026 0.00027 0.00022 0.00027 0.00023 -0.00008 -0.00003 0.00001 0.00005 0.00026 0.00018 0.00018 0.00010 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00006 0.00000 -0.00002 -0.00008 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00007 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00006 -0.00003 0.00000 -0.00004 0.00000 0.00007 -0.00006 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00006 0.00008 -0.00002 -0.00006 0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00027 -0.00022 -0.00020 -0.00014 -0.00006 -0.00018 0.00000 -0.00008 0.00010 -0.00067 -0.00069 -0.00076 -0.00079 -0.00013 -0.00011 -0.00004 -0.00001 0.00086 0.00072 0.00078 0.00064 0.00081 0.00067 -0.00015 -0.00008 0.00003 0.00011 0.00033 0.00016 0.00015 -0.00002 -0.00004 0.00004 -0.00011 -0.00003 -0.00013 -0.00010 0.00001 0.00005 2.84919 2.64910 2.37575 2.36854 2.36553 2.66911 2.71279 1.93331 2.63729 1.92372 1.92445 2.85038 2.08433 2.08317 2.57510 2.83848 2.07316 2.81072 2.07197 2.56248 2.07630 2.07073 2.07188 2.02443 2.21141 2.02221 2.04516 2.03167 2.16868 2.07161 1.92489 1.89755 1.79570 1.94767 1.95830 1.93324 2.19784 2.08135 1.99925 2.11038 2.15205 2.02010 2.18312 2.09973 2.00028 2.16808 1.90757 2.20753 2.15337 2.02784 2.10197 2.18071 2.15083 1.95145 2.12059 2.12013 2.04244 -1.57300 0.56771 2.61827 -0.05265 3.09391 0.01321 -3.13922 3.05054 -0.10189 0.17961 -2.98284 -2.85651 0.26422 0.02764 -3.09351 -2.95098 0.21106 2.04092 -1.10577 -0.07012 3.06638 -2.25155 0.88494 -3.07152 0.02938 -0.04051 3.06039 2.54761 -0.58370 -0.48794 2.66393 3.12546 -0.01102 0.02162 -3.11486 3.12333 -0.02753 -0.01296 3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.002293 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583986e-08 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 14 7 11 10 11 13 10 13 19 13 23 24 12 15 16 9 10 17 11 18 14 20 21 22 1.5078 1.4018 1.2572 1.2534 1.2518 1.4124 1.4356 1.0231 1.3956 1.018 1.0184 1.5084 1.103 1.1024 1.3627 1.5021 1.0971 1.4874 1.0964 1.356 1.0987 1.0958 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 13 13 13 23 1 1 1 12 12 15 9 9 10 8 8 11 2 2 5 1 1 3 7 7 14 4 4 5 12 12 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 13 19 19 23 24 24 12 15 16 15 16 16 10 17 17 11 18 18 5 8 8 3 9 9 14 20 20 5 6 6 21 22 22 115.9894 126.7 115.8654 117.1815 116.4079 124.2553 118.6948 110.2876 108.7183 102.8876 111.5933 112.2047 110.766 125.9228 119.256 114.5482 120.9155 123.3009 115.7458 125.0833 120.3056 114.6081 124.2227 109.2979 126.4788 123.3742 116.188 120.4371 124.9438 123.2353 111.8096 121.5019 121.4718 117.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 13 13 19 19 10 10 19 19 23 23 24 24 1 1 15 15 16 16 10 10 17 17 9 9 17 17 8 8 18 18 7 7 20 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 7 7 7 11 11 10 10 10 10 13 13 13 13 13 13 13 13 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 12 15 16 3 9 2 8 2 8 4 6 4 6 4 5 4 5 14 20 14 20 14 20 11 18 11 18 2 5 2 5 1 3 1 3 21 22 21 -90.111 32.5402 150.0277 -3.0084 177.2717 0.7674 -179.8643 174.7881 -5.8436 10.3292 -170.8644 -163.6223 15.184 1.5914 -177.2388 -169.0764 12.0934 116.887 -63.3973 -4.062 175.6537 -129.0507 50.665 -175.9766 1.6878 -2.3229 175.3415 145.9485 -33.4527 -27.9655 152.6333 179.078 -0.6339 1.2452 -178.4667 178.9611 -1.5719 -0.743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.483859 0.000000 2.268640 5.215797 0.000000 7.650826 2.949627 7.207538 0.000000 5.429113 2.316459 5.143675 2.347183 0.000000 7.403953 4.171353 7.362877 2.296613 2.384389 0.000000 1.463484 6.867700 2.725759 9.042951 6.804267 8.770381 0.000000 3.565850 2.396522 2.938853 4.352411 2.425610 4.791935 4.853194 0.000000 2.316135 3.284769 2.437712 5.366649 3.221702 5.397957 3.697574 1.331807 0.000000 4.795871 1.203592 4.438251 2.974474 1.424253 3.689521 6.179615 1.499978 2.488132 0.000000 1.375843 4.625266 1.207535 6.725572 4.558724 6.720623 2.431914 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-0.01916 0.04561 -0.28920 0.28232 0.09261 0.06709 -0.25995 -0.13574 0.13494 0.01951 0.16743 -0.01236 0.00376 0.00830 0.00070 -0.00142 0.00276 -0.00057 -0.00037 -0.00209 -0.00275 0.00182 -0.00033 -0.00426 0.00684 0.00023 0.00001 -0.00003 0.00002 0.00045 0.00028 0.00071 -0.00001 0.00043 0.00034 0.00006 0.00050 0.00020 0.00008 0.00006 -0.00036 -0.00704 -0.00879 0.00032 0.01570 0.00429 -0.00361 -0.00181 -0.00084 -0.00872 -0.03295 -0.05198 0.03007 -0.09197 -0.04559 0.05466 -0.06977 -0.03376 0.00085 0.00687 -0.01524 -0.01728 -0.00678 0.00085 0.00842 -0.04674 -0.03782 0.02031 -0.00102 0.00117 0.03516 -0.00151 0.06396 0.03651 0.00632 0.00687 0.05182 0.04618 0.01496 0.02237 -0.00119 -0.22084 -0.04212 -0.88442 0.00912 -0.52696 1.45135 0.82024 -0.53615 0.15002 -0.05510 -0.08790 -0.22965 -0.24405 -0.26422 -0.32072 -0.14148 0.11370 0.01634 0.17130 0.15803 0.32891 -0.22187 0.51323 0.20837 -0.64510 -0.47202 0.10535 0.17977 0.48344 0.08670 -0.00407 -0.03280 0.16675 0.05110 -0.30071 0.11440 -0.08153 -0.03021 -0.40008 -0.32757 0.26076 0.30640 0.03443 0.20438 -0.14687 -0.19735 0.39284 0.05548 0.58120 -0.35284 -0.26520 0.06215 0.05766 -0.04472 -0.36979 -0.07333 0.26417 -0.14412 0.03950 0.33250 0.92603 1.43113 -0.93402 0.49419 -0.13821 0.21596 0.57618 0.30835 -0.40931 -1.15168 0.96401 -0.37824 0.19715 0.28735 -0.29740 -0.24848 -0.18425 -0.18991 -0.03424 0.11456 -0.01020 0.15038 -0.13430 -0.13060 -0.09968 0.37768 0.27929 -0.22118 0.00668 -0.20427 -0.00536 -0.02966 0.00791 0.00089 0.00086 0.00203 -0.00134 0.00272 0.00882 -0.03475 0.00370 0.00039 0.01329 -0.01685 -0.00429 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85931 0.94801 0.89159 1.01191 1.17729 1.25100 0.18729 0.34535 0.47296 1.13248 0.85917 0.98059 0.83055 1.25435 1.00939 1.13759 0.35555 0.33425 0.24225 1.13245 0.85922 0.97479 0.82872 1.27121 1.11026 1.03136 0.39651 0.23286 0.36736 1.13246 0.85922 0.97711 0.82668 1.19740 1.06835 1.14418 0.31450 0.34385 0.31301 1.15923 0.83110 0.83139 0.71254 0.95598 1.17054 0.97469 0.15975 0.51260 0.15458 1.15916 0.83128 0.82923 0.72762 0.99385 1.10548 1.03717 0.22356 0.41291 0.30235 1.17437 0.81414 0.75132 0.64139 0.67660 0.99536 0.93789 0.05313 0.20026 0.10542 1.17440 0.81397 0.76183 0.52205 0.91476 0.95633 0.73800 0.03433 0.13102 0.21819 1.17440 0.81405 0.76134 0.50076 0.89111 0.95211 0.77862 0.04808 0.13465 0.23824 1.17449 0.81401 0.79427 0.24911 0.91214 0.75361 0.84615 0.08294 0.13742 0.05341 1.17453 0.81401 0.80839 0.18251 0.90736 0.83558 0.74943 0.07623 0.06638 0.15140 1.17446 0.81418 0.76724 0.41520 0.95555 0.75835 0.88293 0.05226 0.22296 -0.00030 1.17449 0.81445 0.79638 0.13679 0.84966 0.80263 0.84255 0.12298 0.12265 0.07398 1.17439 0.81430 0.75374 0.56767 0.93779 0.75870 0.94561 0.11271 0.26517 0.23294 0.50368 0.24335 0.51001 0.24784 0.50274 0.21704 0.50826 0.21612 0.48940 0.18191 0.51320 0.24993 0.51802 0.25444 0.51889 0.25866 0.49132 0.16845 0.49982 0.19329 -2.6153 3.0067 -5.5765 6.8540 -81.4793 -85.5154 -83.5078 6.1590 -20.8931 -0.7317 2.0215 -2.0146 -0.0070 6.1590 -20.8931 -0.7317 -119.0284 76.4512 -90.3310 21.0700 91.7729 -109.0323 -17.0372 31.3367 -19.4786 -9.2013 -5575.5077 -328.6699 -671.7911 465.9243 -574.4419 158.7161 90.5672 -192.4423 76.4154 -1142.5723 -1058.3069 -157.3994 20.6198 -61.9129 81.7604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926278 0.000000 2.347857 5.151173 0.000000 7.494366 2.924577 7.398969 0.000000 5.146842 2.369949 5.227070 2.384605 0.000000 6.774147 4.338649 7.355205 2.330138 2.344598 0.000000 1.507768 7.259428 2.786465 8.972647 6.618874 8.249766 0.000000 3.638256 2.396359 2.937103 4.473152 2.453166 4.758955 4.931751 0.000000 2.357009 3.605598 2.449470 5.269158 2.975313 4.980435 3.759202 1.362690 0.000000 4.906098 1.257187 4.437213 3.004807 1.412423 3.699768 6.299372 1.502070 2.552430 0.000000 1.401827 4.824572 1.253384 6.732646 4.442054 6.407939 2.467972 2.480288 1.487365 3.905554 0.000000 2.475011 7.968642 3.431625 9.509508 7.128514 8.644283 1.508372 5.574054 4.470686 6.932764 3.254636 0.000000 6.489442 2.995469 6.659774 1.251779 1.435561 1.395583 7.977961 3.836575 4.387233 2.545444 5.862905 8.467719 0.000000 3.527491 8.476697 3.661084 10.194279 7.852646 9.504256 2.522753 6.104946 5.208567 7.523042 3.908365 1.356009 9.222448 0.000000 2.134788 7.255255 2.418275 9.270547 6.973933 8.806486 1.102981 4.992742 4.006864 6.434597 2.567171 2.171703 8.375096 2.663474 0.000000 2.056693 7.882344 3.745542 9.459580 7.135909 8.593005 1.102360 5.640480 4.383186 6.914165 3.270402 2.178798 8.429678 3.303637 1.814925 0.000000 4.036179 2.642033 2.634632 5.136272 3.376833 5.714870 5.107567 1.097062 2.126423 2.197498 2.682409 5.714728 4.681279 6.024496 4.951058 5.928120 0.000000 2.450111 4.007346 3.364308 5.107461 2.799348 4.404767 3.957147 2.167887 1.096438 2.861866 2.198000 4.673277 4.076811 5.620112 4.436028 4.359279 3.123847 0.000000 4.530755 3.233484 4.916302 3.246052 1.023064 2.468644 5.988827 2.526361 2.616755 2.074218 4.007495 6.380855 2.109338 7.158009 6.468869 6.489637 3.533703 2.250783 0.000000 2.837933 8.302490 4.232923 9.526023 7.156715 8.410407 2.223774 5.942358 4.767158 7.177331 3.800427 1.098727 8.409801 2.134359 3.129923 2.558419 6.244951 4.749098 6.306661 0.000000 4.431971 9.182889 4.572084 10.753333 8.439437 9.975826 3.524403 6.836462 5.988691 8.200138 4.800456 2.142975 9.764663 1.095785 3.756442 4.220282 6.761160 6.361941 7.693222 2.485256 0.000000 3.809218 8.382879 3.345077 10.364100 8.069131 9.907387 2.777359 6.075296 5.321298 7.550094 3.920749 2.143173 9.479458 1.096389 2.457456 3.632088 5.815051 5.900978 7.485454 3.117426 1.869379 0.000000 7.776856 5.035791 8.363552 2.538167 3.272265 1.017990 9.250319 5.717610 5.991094 4.561734 7.424370 9.630572 2.060991 10.494252 9.818696 9.567000 6.639972 5.408337 3.476682 9.359957 10.939216 10.912799 0.000000 6.198505 4.805428 7.067159 3.253279 2.559633 1.018376 7.642209 4.739420 4.678493 3.952572 6.021866 7.998697 2.141193 8.934010 8.292001 7.914447 5.770167 3.942062 2.290345 7.678690 9.389228 9.417937 1.751834 0.000000 1.5884894 0.2220987 0.2045800 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4679 LenP2D= 15557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.70D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -719.947657877003 -719.563034715006 0.384623161997 -720.177750373157 -0.614715658151 -720.297299713452 -0.119549340294 -720.320390303877 -0.023090590426 -720.331568791303 -0.011178487425 -720.332865056735 -0.001296265433 -720.332955539635 -0.000090482900 -720.332970993880 -0.000015454246 -720.332973952751 -0.000002958871 -720.332971591809 0.000002360943 -720.332970703731 0.000000888078 -720.332971794018 -0.000001090287 -720.332971789330 0.000000004688 -720.332971803015 -0.000000013685 -720.332971804309 -0.000000001294 -720.332971804370 -0.000000000061 -720.332971804369 0.000000000000 -720.332971804 18 7.179118537723e+02 -3.306414836985e+03 1.058247707073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02893012e+00 1.18290815e+00 -2.19397780e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003487215 0.020451282 0.000328643 0.031480220 0.015004119 0.067057239 -0.017615334 -0.068718150 0.005100590 0.042149466 -0.024039764 0.045418266 0.001661949 0.002050273 -0.003702556 -0.004494422 0.000240215 0.008426316 -0.001830125 0.005334473 0.013065307 0.021602649 -0.019750065 0.004968288 -0.020690574 0.011083269 -0.005227141 -0.021646785 -0.010283420 -0.068111998 0.025079004 0.049397788 -0.002037313 0.011782958 0.000452861 0.004311634 -0.032867434 0.020292576 -0.045548763 -0.019508036 -0.001909423 -0.014215544 -0.000393273 0.002205827 -0.001270360 -0.004893859 -0.003843424 -0.002071259 -0.005786644 0.001716037 -0.000243687 0.002076031 -0.000820514 0.000810830 -0.001037974 0.000281409 0.001564758 0.000708491 0.000822274 -0.004212840 0.001581796 0.001057952 -0.010690592 -0.005953325 -0.001613588 0.011105898 0.006450459 -0.005264105 0.000802367 -0.011342454 0.005852098 -0.005628083 0.068718150 0.020631993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.356237130041 -720.356250059745 -0.000012929704 -720.356249294117 0.000000765628 -720.356250168073 -0.000000873956 -720.356250176633 -0.000000008560 -720.356250186184 -0.000000009551 -720.356250186345 -0.000000000161 -720.356250186362 -0.000000000017 -720.356250186356 0.000000000006 -720.356250186 9 7.170998963234e+02 -3.304166538709e+03 1.057632645779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.822133 -18.775374 -18.762256 -18.749317 -14.062841 -14.040517 -10.053776 -10.046440 -10.033694 -9.971503 -9.954348 -9.952387 -9.927171 -9.916998 -1.019182 -0.987561 -0.964478 -0.944402 -0.877873 -0.837975 -0.760501 -0.734246 -0.670429 -0.636985 -0.593629 -0.544979 -0.536625 -0.528958 -0.512352 -0.494466 -0.476014 -0.455996 -0.435874 -0.419689 -0.414276 -0.411888 -0.394624 -0.381199 -0.377021 -0.369564 -0.364117 -0.355060 -0.334449 -0.316587 -0.278476 -0.272380 -0.258880 -0.256845 -0.249146 -0.245079 -0.238151 -0.212851 -0.127791 -0.057581 -0.048939 -0.010181 0.014144 0.024165 0.057420 0.066203 0.086448 0.095104 0.100284 0.108391 0.109452 0.119205 0.132845 0.148726 0.153307 0.170376 0.172481 0.186535 0.205725 0.210272 0.238054 0.240713 0.244952 0.254427 0.262525 0.271756 0.276198 0.281320 0.285555 0.293626 0.312807 0.314425 0.319730 0.342923 0.344477 0.352272 0.361081 0.365006 0.371950 0.398637 0.414983 0.422644 0.431200 0.449225 0.459720 0.470711 0.484471 0.495328 0.500752 0.514783 0.519686 0.549120 0.554433 0.561707 0.599309 0.660745 0.692844 0.713377 0.728437 0.734812 0.744569 0.769969 0.776140 0.781702 0.795256 0.806168 0.815347 0.840694 0.861025 0.865224 0.890749 0.908895 0.914434 0.936442 0.970611 0.991207 1.022613 1.024958 1.065351 1.068887 1.118036 1.154850 1.198398 1.222440 1.285671 1.314337 1.323203 1.350323 1.635581 1.646995 1.663873 1.726783 22.263062 22.364294 22.376142 22.438205 22.528862 22.544434 22.656795 22.676718 31.410817 31.442387 41.489454 41.521930 41.529528 41.533160 29.115810 29.117102 29.116983 29.117331 22.044757 22.046423 15.960985 15.957170 15.957958 15.958572 15.954078 15.954496 15.956868 15.956960 2.486318 2.357763 2.624199 2.809507 2.236764 2.079968 1.650532 1.599858 1.703350 1.748056 1.690087 1.742083 1.541339 1.491720 1.465295 1.338279 1.542975 1.506657 1.318391 2.084145 1.384089 1.525554 1.386523 1.485799 2.068606 1.997752 2.257072 1.587238 1.278479 2.012152 1.542346 2.220328 2.035746 1.500790 2.087971 2.145716 2.277730 2.523279 1.887727 1.526176 2.206547 2.128047 1.497517 2.089767 2.140792 1.519630 1.596997 1.417272 1.334489 1.159505 1.089919 1.791775 1.734759 1.963288 1.892725 1.272112 2.206949 1.869818 0.772358 1.542663 1.422262 1.341161 1.242267 1.534319 1.576569 1.865233 1.590499 1.415843 1.583890 1.480645 1.838901 1.450587 1.572954 1.417713 1.983670 1.798724 1.685758 1.734607 1.778602 2.229779 1.781291 2.556040 2.089906 1.923235 2.837977 2.252088 2.714622 2.520599 2.203911 2.800320 1.762523 3.155835 2.888256 2.082210 2.060462 2.532421 2.662010 2.650446 2.513782 2.492662 2.621752 2.720151 2.621320 2.766851 2.729152 2.689528 2.878734 2.684875 2.937216 2.979136 2.756668 2.874927 3.003940 2.941753 2.880968 2.879629 2.823359 2.838459 2.561796 2.596583 2.860500 2.668670 2.664830 3.415875 2.917277 2.863831 3.006604 3.525397 5.056326 5.054122 5.102648 5.327006 57.409946 57.396342 57.397435 57.406525 57.383886 57.390933 57.394737 57.394187 80.073805 80.076530 105.849752 105.846637 105.846294 105.840871 7.170998963234D+02 PT2091.500S 2018-01-24T00:34:09.000+01:00 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.277051 -0.136178 -0.204747 -0.176755 -0.462406 -0.622613 -0.349872 -0.264875 -0.293346 0.182469 0.234176 -0.042838 0.263442 -0.563025 0.252976 0.242143 0.280223 0.275615 0.328690 0.236871 0.227539 0.222445 0.340231 0.306886 0.00000 -14.04052 -10.05378 -10.04644 -10.03369 -9.97150 -9.95435 -9.95239 -9.92717 -9.91700 -1.01918 -0.98756 -0.96448 -0.94440 -0.87787 -0.83797 -0.76050 -0.73425 -0.67043 -0.63698 -0.59363 -0.54498 -0.53663 -0.52896 -0.51235 -0.49447 -0.47601 -0.45600 -0.43587 -0.41969 -0.41428 -0.41189 -0.39462 -0.38120 -0.37702 -0.36956 -0.36412 -0.35506 -0.33445 -0.31659 -0.27848 -0.27238 -0.25888 -0.25684 -0.24915 -0.24508 -0.23815 -0.21285 -0.12779 -0.05758 -0.04894 -0.01018 0.01414 0.02417 0.05742 0.06620 0.08645 0.09510 0.10028 0.10839 0.10945 0.11921 0.13284 0.14873 0.15331 0.17038 0.17248 0.18653 0.20573 0.21027 0.23805 0.24071 0.24495 0.25443 0.26253 0.27176 0.27620 0.28132 0.28555 0.29363 0.31281 0.31443 0.31973 0.34292 0.34448 0.35227 0.36108 0.36501 0.37195 0.39864 0.41498 0.42264 0.43120 0.44922 0.45972 0.47071 0.48447 0.49533 0.50075 0.51478 0.51969 0.54912 0.55443 0.56171 0.59931 0.66075 0.69284 0.71338 0.72844 0.73481 0.74457 0.76997 0.77614 0.78170 0.79526 0.80617 0.81535 0.84069 0.86103 0.86522 0.89075 0.90889 0.91443 0.93644 0.97061 0.99121 1.02261 1.02496 1.06535 1.06889 1.11804 1.15485 1.19840 1.22244 1.28567 1.31434 1.32320 1.35032 1.63558 1.64699 1.66387 1.72678 22.26306 22.36429 22.37614 22.43820 22.52886 22.54443 22.65679 22.67672 31.41082 31.44239 41.48945 41.52193 41.52953 41.53316 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 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 -18.82213 -18.77537 -18.76226 -18.74932 -14.06284 -14.04052 -10.05378 -10.04644 -10.03369 -9.97150 -9.95435 -9.95239 -9.92717 -9.91700 -1.01918 -0.98756 -0.96448 -0.94440 -0.87787 -0.83797 -0.76050 -0.73425 -0.67043 -0.63698 -0.59363 -0.54498 -0.53663 -0.52896 -0.51235 -0.49447 -0.47601 -0.45600 -0.43587 -0.41969 -0.41428 -0.41189 -0.39462 -0.38120 -0.37702 -0.36956 -0.36412 -0.35506 -0.33445 -0.31659 -0.27848 -0.27238 -0.25888 -0.25684 -0.24915 -0.24508 -0.23815 -0.21285 -0.12779 -0.05758 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0.31978 0.29104 1.13254 0.85914 0.97805 0.85401 1.23469 1.10656 1.03133 0.37312 0.30625 0.36020 1.13255 0.85915 0.98046 0.84587 1.15398 1.11127 1.10935 0.31027 0.34765 0.35930 1.15919 0.83113 0.83013 0.71533 0.96618 1.11228 1.03472 0.14588 0.40040 0.24656 1.15910 0.83136 0.82238 0.72596 0.99804 1.05594 1.09271 0.24921 0.32817 0.38680 1.17443 0.81412 0.75076 0.66032 0.66247 0.98328 0.94115 0.06327 0.20629 0.11102 1.17448 0.81398 0.76584 0.55673 0.90173 0.92797 0.75089 0.05207 0.10014 0.20599 1.17442 0.81404 0.76090 0.52157 0.88987 0.92966 0.78547 0.08164 0.10726 0.23474 1.17454 0.81414 0.79523 0.23312 0.90805 0.77330 0.80735 0.04862 0.11908 0.07863 1.17462 0.81399 0.80714 0.21817 0.91029 0.79228 0.74751 0.05681 0.06351 0.14737 1.17448 0.81420 0.76291 0.43517 0.81348 0.87601 0.88931 0.16504 0.08420 0.02844 1.17452 0.81446 0.79610 0.12169 0.84284 0.82003 0.81578 0.11709 0.09475 0.10988 1.17450 0.81427 0.76235 0.58246 0.79498 0.85712 0.94154 0.20578 0.14725 0.24193 0.50804 0.25153 0.51283 0.25908 0.50236 0.21285 0.51063 0.24032 0.49571 0.19005 0.51371 0.25680 0.51228 0.26550 0.51046 0.25657 0.48591 0.16161 0.49291 0.19721 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.274941 -0.178639 -0.235890 -0.209844 -0.441796 -0.649677 -0.367113 -0.249821 -0.299569 0.247921 0.268318 -0.043237 0.292851 -0.522187 0.240431 0.228083 0.284794 0.249044 0.314236 0.229487 0.222220 0.232978 0.352474 0.309877 0.00000 -1.40216042e+00 2.21792348e+00 -2.20909620e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5639 5.6374 -5.6150 8.7184 -88.9275 -86.0395 -83.0496 15.2254 -14.8695 4.1565 -2.9219 -0.0340 2.9559 15.2254 -14.8695 4.1565 -112.8626 103.8714 -74.9690 -14.9827 119.9076 -105.8985 -9.7185 48.7371 -33.7517 -0.6760 -5652.0196 -560.4799 -554.8800 681.3763 -428.4471 277.1672 161.1129 -137.0124 163.7949 -1063.5714 -955.2488 -200.5875 100.6797 -81.5171 133.3342 0 -720.3562502 6.851E-9 7.653E-6 -2.1723868,-0.0252643,2.1976511,11.3197394,-11.0551296,3.0902754 C01 [X(C8H10N2O4)] -1.4021604 2.2179235 -2.2090962 @ -0.000015227 0.000011195 -0.000001369 -0.000003901 -0.000005523 -0.000003622 0.000001256 0.000014912 -0.000006582 0.000008040 -0.000004220 0.000000378 0.000022349 -0.000008425 -0.000002704 -0.000000904 -0.000001640 -0.000009138 0.000008891 -0.000003848 -0.000007291 0.000012551 0.000004369 -0.000003237 0.000005914 -0.000003459 0.000003810 -0.000007868 0.000004155 0.000008410 -0.000000578 -0.000026151 0.000010338 0.000005395 0.000000817 0.000021240 -0.000022796 0.000003899 0.000005034 0.000002573 0.000008096 -0.000005192 -0.000000890 0.000000056 -0.000001745 0.000003431 0.000002906 -0.000000719 -0.000008674 -0.000003951 -0.000003665 -0.000006047 0.000002062 -0.000002771 -0.000001254 0.000006010 0.000003334 -0.000001831 0.000000203 -0.000004082 -0.000000375 0.000002762 0.000000554 -0.000003369 -0.000001282 -0.000002910 0.000000500 -0.000000970 0.000003918 0.000002815 -0.000001971 -0.000001989 188.0965999999999 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244797 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28588.inp" -scrdir="/scratch/" chk=000244797-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000059 0.000022 0.053294 0.017022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.936361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.0777249546 160 376 160 52 52 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 24 24 24 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 0 188.0965999999999 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926279 0.000000 2.347857 5.151174 0.000000 7.494365 2.924578 7.398969 0.000000 5.146842 2.369950 5.227071 2.384604 0.000000 6.774148 4.338650 7.355206 2.330138 2.344599 0.000000 1.507767 7.259428 2.786465 8.972646 6.618874 8.249766 0.000000 3.638256 2.396359 2.937103 4.473151 2.453166 4.758956 4.931751 0.000000 2.357009 3.605599 2.449470 5.269158 2.975314 4.980437 3.759201 1.362690 0.000000 4.906098 1.257187 4.437214 3.004806 1.412423 3.699769 6.299372 1.502070 2.552430 0.000000 1.401827 4.824573 1.253384 6.732646 4.442054 6.407940 2.467972 2.480288 1.487365 3.905554 0.000000 2.475011 7.968643 3.431625 9.509508 7.128515 8.644284 1.508373 5.574055 4.470686 6.932765 3.254636 0.000000 6.489442 2.995469 6.659774 1.251778 1.435561 1.395584 7.977961 3.836575 4.387233 2.545444 5.862905 8.467719 0.000000 3.527491 8.476698 3.661084 10.194279 7.852647 9.504257 2.522753 6.104947 5.208567 7.523043 3.908366 1.356009 9.222449 0.000000 2.134788 7.255256 2.418275 9.270547 6.973934 8.806487 1.102980 4.992743 4.006864 6.434598 2.567171 2.171703 8.375096 2.663474 0.000000 2.056693 7.882345 3.745542 9.459580 7.135909 8.593005 1.102360 5.640480 4.383186 6.914165 3.270402 2.178798 8.429678 3.303637 1.814924 0.000000 4.036178 2.642034 2.634632 5.136272 3.376834 5.714870 5.107566 1.097062 2.126422 2.197498 2.682408 5.714728 4.681279 6.024496 4.951058 5.928120 0.000000 2.450111 4.007347 3.364309 5.107460 2.799348 4.404767 3.957147 2.167887 1.096438 2.861866 2.198000 4.673277 4.076811 5.620113 4.436028 4.359279 3.123846 0.000000 4.530754 3.233484 4.916302 3.246052 1.023064 2.468645 5.988826 2.526360 2.616755 2.074218 4.007494 6.380855 2.109338 7.158009 6.468869 6.489637 3.533702 2.250782 0.000000 2.837933 8.302490 4.232922 9.526023 7.156716 8.410408 2.223774 5.942358 4.767158 7.177331 3.800427 1.098726 8.409801 2.134358 3.129922 2.558419 6.244950 4.749099 6.306660 0.000000 4.431970 9.182890 4.572083 10.753333 8.439436 9.975826 3.524403 6.836462 5.988691 8.200138 4.800456 2.142975 9.764663 1.095785 3.756441 4.220282 6.761159 6.361941 7.693221 2.485256 0.000000 3.809218 8.382879 3.345076 10.364099 8.069130 9.907387 2.777359 6.075296 5.321298 7.550093 3.920749 2.143172 9.479458 1.096389 2.457455 3.632088 5.815051 5.900978 7.485453 3.117426 1.869379 0.000000 7.776856 5.035791 8.363553 2.538166 3.272264 1.017989 9.250318 5.717609 5.991095 4.561733 7.424370 9.630572 2.060991 10.494252 9.818696 9.567000 6.639972 5.408337 3.476682 9.359958 10.939215 10.912798 0.000000 6.198505 4.805428 7.067160 3.253278 2.559633 1.018375 7.642209 4.739419 4.678494 3.952571 6.021866 7.998697 2.141193 8.934010 8.292001 7.914447 5.770167 3.942062 2.290345 7.678690 9.389228 9.417937 1.751833 0.000000 C8H10N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:14,12,8,9,7,10,11,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24OO1O1O1NNCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s5s8;s1s3s9;s7;s4s5s6;s12;s7;s7;s8;s9;s5;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5884890 0.2220987 0.2045800 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= 5460 NPrTT= 28290 LenC2= 4679 LenP2D= 15557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.70D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -719.959506786759 -719.125814496407 0.833692290352 -719.857100714956 -0.731286218548 -720.288956918594 -0.431856203639 -720.296028973102 -0.007072054508 -720.352912508255 -0.056883535153 -720.355279989907 -0.002367481653 -720.356149205775 -0.000869215868 -720.356230235274 -0.000081029499 -720.356252219228 -0.000021983954 -720.356253695460 -0.000001476232 -720.356253430123 0.000000265337 -720.356253488733 -0.000000058610 -720.356253514667 -0.000000025934 -720.356253543924 -0.000000029257 -720.356253549797 -0.000000005873 -720.356253550189 -0.000000000393 -720.356253550216 -0.000000000027 -720.356253550224 -0.000000000008 -720.356253550 19 7.170999440201e+02 -3.304166601508e+03 1.057632678983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047471. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 3.07D+02 1.11D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.37D+02 2.50D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.42D-01 7.68D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 3.35D-04 1.85D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 4.48D-08 2.29D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 4.52D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 7.43D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.95D-15 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.429 5.798 116.264 3.781 -8.977 72.840 271.853 39.455 258.029 6.325 -39.590 125.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797S 2018-01-24T00:37:32.000+01:00 -18.82213 -18.77538 -18.76225 -18.74932 -14.06285 -14.04052 -10.05378 -10.04644 -10.03369 -9.97150 -9.95434 -9.95238 -9.92717 -9.91699 -1.01918 -0.98756 -0.96448 -0.94440 -0.87787 -0.83798 -0.76050 -0.73424 -0.67043 -0.63698 -0.59363 -0.54498 -0.53663 -0.52896 -0.51235 -0.49447 -0.47601 -0.45600 -0.43587 -0.41969 -0.41428 -0.41189 -0.39462 -0.38120 -0.37702 -0.36956 -0.36412 -0.35506 -0.33445 -0.31659 -0.27847 -0.27238 -0.25888 -0.25684 -0.24915 -0.24508 -0.23815 -0.21285 -0.12779 -0.05757 -0.04894 -0.01018 0.01415 0.02416 0.05743 0.06620 0.08645 0.09511 0.10029 0.10840 0.10946 0.11920 0.13285 0.14873 0.15331 0.17037 0.17249 0.18653 0.20574 0.21027 0.23807 0.24075 0.24497 0.25443 0.26254 0.27176 0.27622 0.28135 0.28557 0.29365 0.31281 0.31445 0.31974 0.34293 0.34449 0.35228 0.36109 0.36499 0.37198 0.39864 0.41499 0.42264 0.43120 0.44922 0.45972 0.47072 0.48447 0.49532 0.50073 0.51478 0.51970 0.54912 0.55444 0.56171 0.59932 0.66077 0.69285 0.71337 0.72843 0.73484 0.74459 0.76998 0.77613 0.78171 0.79525 0.80618 0.81536 0.84072 0.86102 0.86523 0.89074 0.90889 0.91442 0.93644 0.97066 0.99124 1.02261 1.02496 1.06534 1.06889 1.11806 1.15484 1.19841 1.22244 1.28568 1.31435 1.32323 1.35031 1.63557 1.64698 1.66384 1.72679 22.26307 22.36429 22.37615 22.43820 22.52887 22.54444 22.65681 22.67673 31.41082 31.44238 41.48945 41.52193 41.52953 41.53316 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 O O O O N N C C C C C C C C H H H H H H H H H H -0.274957 -0.178640 -0.235875 -0.209849 -0.441817 -0.649690 -0.367056 -0.249864 -0.299560 0.247921 0.268297 -0.043191 0.292870 -0.522229 0.240429 0.228069 0.284813 0.249069 0.314247 0.229465 0.222211 0.232980 0.352470 0.309884 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 O O O O N N C C C C C C C C -0.274957 -0.178640 -0.235875 -0.209849 -0.127569 0.012664 0.101442 0.034950 -0.050491 0.247921 0.268297 0.186274 0.292870 -0.067037 0.00000 1.72655431e+00 2.96111930e+00 -1.25037348e-01 1.76428775e+02 5.79769413e+00 1.16264423e+02 3.78134632e+00 -8.97714927e+00 7.28396339e+01 -11.2534 -6.1248 -0.0007 -0.0006 -0.0004 3.4014 5.8752 25.9474 34.8781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0026 25.7438 34.8565 46.2065 66.6248 87.9726 102.1606 144.8004 171.1105 198.3603 206.5568 278.1216 330.1817 356.2715 369.5750 398.5472 424.6075 459.8804 527.1483 548.7405 608.0983 619.4976 637.7035 670.2342 693.9104 715.3871 742.2635 848.2044 874.1154 902.5506 911.6868 951.8751 966.3850 974.4343 995.5932 999.7547 1001.5963 1052.1805 1120.0229 1160.9971 1201.7195 1248.1791 1250.5712 1285.3690 1288.5224 1300.2764 1341.8989 1425.9111 1441.5891 1454.3309 1610.3017 1613.0279 1625.4682 1646.2582 1659.1361 1696.7861 3034.9074 3094.7601 3104.5728 3122.9865 3138.0628 3150.8055 3207.1393 3521.6543 3532.7013 3685.4288 5.5859 5.0345 5.0823 4.8933 4.9023 3.2840 3.9315 5.3946 2.3651 6.4820 8.3472 5.6020 4.6062 1.5000 2.0741 2.5189 2.5239 6.8286 3.1690 1.1674 2.3725 1.5656 3.1875 2.7259 4.0724 7.9334 8.8010 5.1598 3.3305 2.7414 1.7075 3.1948 2.0211 1.4015 1.1825 2.4462 1.4398 2.0187 2.9586 2.0629 2.7479 1.1753 1.3722 1.3835 1.4494 2.9367 1.2662 1.1557 2.1530 1.1345 1.6950 2.4098 10.8998 5.8160 4.6055 6.2043 1.0571 1.0627 1.1004 1.1002 1.0948 1.0887 1.1153 1.0715 1.0506 1.1040 0.0004 0.0020 0.0036 0.0062 0.0128 0.0150 0.0242 0.0666 0.0408 0.1503 0.2098 0.2553 0.2959 0.1122 0.1669 0.2357 0.2681 0.8509 0.5189 0.2071 0.5169 0.3540 0.7637 0.7215 1.1553 2.3922 2.8569 2.1872 1.4993 1.3157 0.8362 1.7055 1.1121 0.7840 0.6906 1.4406 0.8510 1.3167 2.1867 1.6383 2.3381 1.0788 1.2644 1.3468 1.4178 2.9254 1.3433 1.3844 2.6362 1.4137 2.5895 3.6942 16.9678 9.2869 7.4695 10.5245 5.7365 5.9970 6.2487 6.3218 6.3519 6.3681 6.7587 7.8296 7.7248 8.8350 13.1420 0.4735 0.1744 1.7130 1.7571 1.1817 7.4705 4.4500 1.2135 0.8287 0.3077 14.9788 12.1892 49.4029 13.6210 7.9891 3.8029 17.5355 36.7902 246.4234 38.9302 47.6791 5.3169 12.3785 1.2751 12.0353 52.3047 35.1053 29.9435 6.5614 1.7473 104.4310 90.5105 36.1976 73.1948 19.7413 12.8069 17.9040 285.0917 3.3332 315.9676 3.3709 104.2730 61.2304 62.8848 83.8688 15.2540 12.2431 750.7061 11.1049 95.1531 46.6229 104.0580 12.2117 0.4099 367.3189 33.1460 4.4557 4.8598 14.4401 10.2779 0.4985 19.8666 8.8953 42.3090 38.1720 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.03 0.00 0.02 -0.09 0.00 0.00 -0.05 0.01 -0.01 0.44 0.00 0.02 -0.07 -0.05 -0.04 -0.28 0.02 0.03 0.04 0.00 0.01 -0.06 0.01 0.03 -0.02 0.00 0.02 -0.07 0.01 0.02 -0.02 0.01 -0.03 0.07 -0.02 -0.01 0.05 -0.01 -0.07 0.05 0.01 0.03 0.00 0.03 0.06 0.06 -0.01 0.00 -0.10 0.02 0.05 0.02 -0.01 0.04 -0.11 0.02 -0.03 0.11 -0.02 -0.11 0.08 -0.02 -0.07 0.01 -0.04 -0.03 -0.18 -0.11 -0.12 -0.74 -0.02 0.13 0.02 0.05 -0.03 0.28 0.03 0.06 -0.12 0.00 -0.05 -0.11 -0.01 0.01 -0.02 -0.05 -0.03 -0.11 -0.02 0.12 -0.03 0.03 0.05 0.05 0.00 0.07 0.02 0.03 0.01 0.12 0.01 0.08 -0.03 0.02 -0.11 0.07 -0.02 -0.03 -0.08 -0.03 -0.30 -0.04 -0.03 0.14 -0.23 -0.04 0.28 0.06 0.07 0.06 0.04 -0.02 0.07 0.04 -0.03 0.05 -0.11 0.09 -0.12 0.24 -0.01 -0.47 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