Gaussian 09 GINC-KIMIK2033 CBGUSER 000278640 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.05379999999997 0 1 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8329.inp" -scrdir="/scratch/" chk=000278640.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 000278640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 9 16 9 10 7 14 15 10 17 18 8 9 11 12 13 1.4497 1.3941 1.37 0.9962 1.2075 1.2115 1.4758 1.0188 1.0157 1.385 1.0089 1.0102 1.544 1.531 1.1338 1.1077 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 14 10 10 17 5 5 5 8 8 9 1 1 1 7 7 12 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 16 14 15 15 17 18 18 8 9 11 9 11 11 7 12 13 12 13 13 3 7 7 4 6 6 116.7873 112.9667 111.7887 111.4683 108.2646 120.5274 118.7383 117.0348 107.4308 111.8809 109.7797 110.084 108.2532 109.3317 110.8985 109.6757 101.2901 110.3001 113.361 110.98 120.6385 110.4101 128.9047 123.8608 108.3853 127.723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 16 16 14 14 14 15 15 15 17 17 18 18 5 5 5 9 9 9 11 11 11 5 5 8 8 11 11 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 10 10 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 12 13 4 6 3 7 8 9 11 8 9 11 1 4 1 4 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 70.4505 -51.6177 -168.9489 -5.3252 172.7896 -2.321 179.9497 -75.9323 44.9959 166.5653 162.7429 -76.329 45.2404 9.2272 -172.752 166.9197 -15.0596 -179.7544 -58.0513 67.0917 58.1924 179.8956 -54.9614 -61.2623 60.4408 -174.4162 136.3621 -41.1271 -104.261 78.2498 14.535 -162.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2799 LenP2D= 10066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00316 0.00431 0.01006 0.01337 0.01862 0.01947 0.02088 0.02420 0.03859 0.04845 0.05173 0.05307 0.05811 0.06089 0.07129 0.11646 0.14340 0.15262 0.15985 0.16005 0.16048 0.16246 0.16788 0.18348 0.22510 0.23688 0.25015 0.25399 0.25983 0.27929 0.29166 0.30858 0.32198 0.32877 0.33108 0.35106 0.41581 0.44474 0.44924 0.46014 0.46463 0.47767 0.48327 0.50785 0.50963 0.84949 1.00662 RFO step: Lambda=-1.23385575D-07. 1 2 3 0.00226559 0.00000263 0.00000000 0.00000220 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.79538 2.67044 2.63877 1.88411 2.36632 2.37312 2.77182 1.93759 1.93152 2.59975 1.92170 1.91951 2.93407 2.90479 2.08109 2.08238 2.08213 2.00695 1.91417 1.98464 2.00729 1.97391 2.10175 2.07153 2.10986 1.88183 1.95623 1.92121 1.91223 1.88823 1.90288 1.96460 1.92784 1.81965 1.88459 1.93108 1.93657 2.13884 1.96194 2.18236 2.17137 1.90474 2.20703 1.35469 -0.75333 -2.83469 0.00840 3.14067 -0.03630 3.11407 -1.37091 0.73506 2.85607 2.59689 -1.58033 0.54069 0.00426 3.13629 3.13509 -0.01607 3.02096 -1.12959 0.99285 0.88762 3.02025 -1.14049 -1.18488 0.94775 3.07019 2.43246 -0.70009 -1.76245 1.38818 0.30096 -2.83160 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00010 0.00003 -0.00001 0.00001 0.00018 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00011 0.00007 -0.00001 0.00000 0.00001 0.00005 -0.00006 -0.00006 -0.00006 0.00003 0.00000 0.00000 0.00011 0.00000 0.00003 -0.00002 0.00001 0.00021 -0.00006 0.00016 0.00023 0.00030 -0.00008 0.00005 0.00003 0.00003 -0.00010 0.00008 -0.00002 0.00009 -0.00007 0.00015 -0.00012 0.00021 -0.00016 -0.00001 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00015 -0.00015 -0.00108 -0.00089 -0.00088 -0.00027 -0.00050 -0.00009 0.00017 -0.00092 -0.00099 -0.00109 -0.00177 -0.00184 -0.00194 0.00046 0.00023 -0.00014 -0.00037 -0.00030 -0.00047 -0.00064 -0.00019 -0.00035 -0.00053 -0.00014 -0.00031 -0.00049 0.00091 0.00118 0.00087 0.00114 0.00093 0.00120 -0.00013 -0.00013 -0.00001 0.00001 -0.00001 0.00002 0.00007 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00011 -0.00027 0.00003 0.00004 -0.00001 0.00018 -0.00022 -0.00013 -0.00006 -0.00021 0.00011 -0.00009 -0.00003 -0.00002 0.00010 0.00007 0.00017 -0.00032 -0.00001 0.00031 0.00016 -0.00022 0.00003 -0.00027 -0.00001 -0.00003 -0.00004 0.00007 0.00007 -0.00022 0.00014 0.00011 -0.00025 -0.00019 -0.00011 -0.00024 -0.00016 -0.00032 -0.00160 -0.00135 -0.00125 -0.00108 -0.00083 -0.00073 0.00086 0.00073 -0.00066 -0.00079 -0.00133 -0.00091 -0.00108 -0.00154 -0.00112 -0.00128 -0.00144 -0.00102 -0.00118 0.00239 0.00223 0.00254 0.00238 0.00225 0.00209 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00006 0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00022 -0.00026 0.00006 0.00001 0.00000 0.00039 -0.00028 0.00003 0.00017 0.00009 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00015 0.00015 -0.00023 -0.00008 0.00046 0.00004 -0.00002 -0.00013 -0.00028 -0.00007 -0.00004 0.00001 0.00004 0.00007 -0.00006 -0.00001 -0.00097 -0.00114 -0.00107 -0.00038 -0.00073 -0.00025 -0.00014 -0.00252 -0.00234 -0.00234 -0.00286 -0.00267 -0.00267 0.00132 0.00096 -0.00080 -0.00116 -0.00163 -0.00138 -0.00172 -0.00172 -0.00147 -0.00181 -0.00158 -0.00133 -0.00167 0.00331 0.00342 0.00341 0.00352 0.00318 0.00329 2.79536 2.67038 2.63875 1.88411 2.36631 2.37319 2.77183 1.93755 1.93145 2.59974 1.92171 1.91951 2.93428 2.90453 2.08114 2.08239 2.08214 2.00734 1.91389 1.98466 2.00746 1.97400 2.10178 2.07149 2.10985 1.88184 1.95623 1.92135 1.91238 1.88800 1.90280 1.96506 1.92787 1.81963 1.88446 1.93081 1.93650 2.13880 1.96195 2.18240 2.17144 1.90468 2.20703 1.35372 -0.75447 -2.83576 0.00802 3.13994 -0.03655 3.11392 -1.37344 0.73272 2.85374 2.59403 -1.58300 0.53802 0.00558 3.13725 3.13429 -0.01723 3.01932 -1.13097 0.99113 0.88589 3.01878 -1.14230 -1.18647 0.94642 3.06852 2.43577 -0.69668 -1.75904 1.39170 0.30414 -2.82831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000030 0.008318 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.611116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 9 16 9 10 7 14 15 10 17 18 8 9 11 12 13 1.4793 1.4131 1.3964 0.997 1.2522 1.2558 1.4668 1.0253 1.0221 1.3757 1.0169 1.0158 1.5526 1.5372 1.1013 1.1019 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 9 7 7 14 10 10 17 5 5 5 8 8 9 1 1 1 7 7 12 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 16 14 15 15 17 18 18 8 9 11 9 11 11 7 12 13 12 13 13 3 7 7 4 6 6 114.99 109.6737 113.7114 115.0094 113.0965 120.4213 118.6899 120.8859 107.8211 112.0838 110.077 109.5626 108.1873 109.0268 112.5633 110.4569 104.2581 107.9792 110.643 110.9572 122.5468 112.4108 125.0403 124.4102 109.1336 126.4538 -DE/DX = 0.0002|-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 = 0.0001|-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 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 10 10 10 8 8 16 16 14 14 14 15 15 15 17 17 18 18 5 5 5 9 9 9 11 11 11 5 5 8 8 11 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 10 10 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 12 13 4 6 3 7 8 9 11 8 9 11 1 4 1 4 1 12 13 1 12 13 1 12 13 2 3 2 3 2 77.6182 -43.1624 -162.4157 0.4815 179.9474 -2.0801 178.4228 -78.5475 42.1157 163.641 148.7906 -90.5463 30.9791 0.2442 179.6963 179.6272 -0.9206 173.0881 -64.7209 56.886 50.8569 173.0478 -65.3453 -67.8888 54.3021 175.9091 139.3699 -40.1124 -100.9811 79.5366 17.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.05379999999997 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.229762 0.000000 3.695999 2.240717 0.000000 2.300769 3.760390 5.052371 0.000000 3.727840 3.551988 2.980209 4.136574 0.000000 2.253884 4.247357 5.497410 2.332260 5.679459 0.000000 2.466260 2.384063 2.474660 3.009435 1.475816 4.308027 0.000000 1.449723 3.333917 3.221868 2.739778 2.434549 3.598510 1.543973 0.000000 2.922467 1.369977 1.207460 3.922638 2.491216 4.603898 1.531012 2.520184 0.000000 1.394135 3.526104 4.658608 1.211514 4.366257 1.385038 3.055901 2.422201 3.657160 0.000000 2.725714 2.411993 3.324176 2.336687 2.143827 4.039537 1.133789 2.183100 2.186031 2.755437 0.000000 2.099993 4.239884 4.226998 2.649306 2.670641 3.887888 2.190309 1.107669 3.486633 2.651805 2.519686 0.000000 1.988695 3.815419 3.062201 3.783126 2.789519 4.222100 2.228001 1.106776 2.777649 3.262509 3.136146 1.824764 0.000000 4.097328 3.891506 2.676237 4.937196 1.018808 6.214131 2.081397 2.784520 2.625071 4.977593 3.000623 3.165865 2.730795 0.000000 4.501095 3.692883 3.350334 4.560842 1.015704 6.275413 2.075309 3.325537 2.850342 4.956822 2.364304 3.524911 3.771668 1.648713 0.000000 3.943991 0.996165 2.377467 4.651040 4.348049 4.806395 3.284564 4.159852 1.983482 4.297418 3.402608 5.135224 4.476687 4.534000 4.445466 0.000000 2.387148 4.379655 5.407485 3.207661 6.028171 1.008926 4.639449 3.834591 4.689384 2.087076 4.578444 4.293761 4.217847 6.420231 6.691066 4.781854 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13230 0.85942 0.94460 0.87025 1.11278 1.17693 1.16321 0.30426 0.37668 0.33959 1.13232 0.85941 0.95281 0.87076 1.23963 1.00701 1.21742 0.47535 0.20679 0.44198 1.13245 0.85922 0.97474 0.82148 1.05100 1.28234 1.07948 0.29009 0.43105 0.28598 1.13243 0.85927 0.97059 0.82990 1.21252 1.11015 1.09899 0.41124 0.34836 0.27080 1.15936 0.83105 0.84140 0.78711 1.00101 1.10306 0.96407 0.26390 0.45327 0.14492 1.15909 0.83134 0.82573 0.71540 1.06865 1.06531 1.02174 0.34651 0.34797 0.23104 1.17433 0.81413 0.73123 0.60488 0.84725 0.80751 0.94972 0.03284 0.05799 0.22775 1.17445 0.81408 0.75341 0.60814 0.79481 0.83005 0.95425 0.09782 0.12975 0.16363 1.17464 0.81390 0.81421 0.22268 0.79535 0.87765 0.78165 0.13930 0.10585 0.10938 1.17449 0.81440 0.80380 0.11324 0.81809 0.83499 0.83582 0.09638 0.10167 0.10777 0.49378 0.19127 0.50720 0.23127 0.51262 0.25272 0.50376 0.21768 0.50710 0.21454 0.47185 0.15569 0.49303 0.17549 0.49366 0.17755 -0.3622 -2.7733 -0.3316 2.8165 -51.7807 -52.1452 -62.2397 8.4405 6.7397 -4.1990 3.6078 3.2433 -6.8511 8.4405 6.7397 -4.1990 -31.2777 -36.6546 -26.4988 -8.5846 -15.0472 10.9500 -0.1683 3.4841 -7.9656 -0.0556 -1125.0399 -424.3629 -251.5488 88.8972 77.0510 -80.7606 -16.4423 70.5492 -2.0926 -205.8660 -243.8394 -112.2888 -25.4167 28.6951 13.6973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.213316 0.000000 3.650252 2.323633 0.000000 2.362140 3.969756 5.228898 0.000000 3.768789 3.611994 2.940996 4.353225 0.000000 2.272449 4.137764 5.428973 2.350046 5.741776 0.000000 2.522187 2.439128 2.478130 3.215287 1.466786 4.357128 0.000000 1.479252 3.351323 3.217584 2.764591 2.440519 3.628674 1.552643 0.000000 2.899797 1.396377 1.252202 4.099309 2.491915 4.537650 1.537151 2.524244 0.000000 1.413134 3.570763 4.694069 1.255802 4.484389 1.375731 3.169910 2.439536 3.698695 0.000000 2.820617 2.465972 3.317664 2.647625 2.115009 4.156903 1.101264 2.165841 2.163184 2.946763 0.000000 2.131173 4.206641 4.222218 2.528761 2.698522 3.913508 2.163614 1.101949 3.465031 2.614520 2.432172 0.000000 2.050617 3.890804 3.074373 3.799958 2.674313 4.309531 2.197934 1.101817 2.818850 3.301503 3.087093 1.815715 0.000000 4.142952 3.949452 2.618526 5.150630 1.025327 6.269838 2.100550 2.838623 2.638797 5.092549 2.984839 3.269617 2.667978 0.000000 4.570680 3.909735 3.511800 4.770360 1.022115 6.359093 2.112777 3.319821 3.007758 5.090023 2.338696 3.448062 3.680273 1.708285 0.000000 3.878686 0.997028 2.408809 4.851904 4.368576 4.657649 3.307793 4.142219 1.970116 4.314877 3.449404 5.080724 4.517050 4.535592 4.662843 0.000000 2.398016 4.256682 5.308019 3.242462 6.061970 1.016920 4.678216 3.873561 4.608278 2.084118 4.681942 4.344615 4.331011 6.443422 6.766975 4.600129 0.000000 3.220003 4.767641 6.299372 2.612288 6.482549 1.015759 5.103839 4.480602 5.332673 2.065456 4.724654 4.627700 5.244062 7.095397 7.007857 5.281505 1.768156 0.000000 2.0547448 0.8617068 0.7327579 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2792 LenP2D= 10021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.66D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.687828120828 -566.773036961008 -0.085208840180 -566.857817922628 -0.084780961620 -566.258526364170 0.599291558458 -566.912027286846 -0.653500922676 -566.967780977086 -0.055753690240 -566.970888266658 -0.003107289572 -566.971042700255 -0.000154433597 -566.971057392076 -0.000014691821 -566.971062983579 -0.000005591503 -566.971069963382 -0.000006979804 -566.971070095505 -0.000000132123 -566.971070068671 0.000000026834 -566.971070115979 -0.000000047308 -566.971070120267 -0.000000004288 -566.971070120396 -0.000000000129 -566.971070120415 -0.000000000019 -566.971070120408 0.000000000007 -566.971070120 18 5.650443336707e+02 -2.462784677992e+03 7.651221406715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052100. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42505448e-01 -1.09110492e+00 -1.30455714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.007661897 -0.014043394 -0.014329304 -0.014757901 -0.017719510 0.022217222 0.046388269 -0.000945661 -0.055132160 0.002759649 0.031832306 0.056148645 -0.002739086 -0.003531562 0.001805267 0.003698954 -0.002045676 0.006344669 -0.003267867 0.010329645 0.010628530 -0.000220288 0.004019591 -0.003091107 -0.034658101 0.008849579 0.039694689 -0.014972856 -0.031307065 -0.045825839 0.008401371 0.001885480 -0.018643016 0.005524621 -0.001117130 0.001481546 0.005459029 0.005117731 0.004151524 0.002928452 0.001304916 -0.010788698 0.004149018 0.003209259 0.010817940 0.001310989 0.002746253 -0.002696505 0.002077098 -0.000573127 -0.009391221 -0.004419455 0.001988364 0.006607819 0.056148645 0.018422066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.983433830649 -566.983503493788 -0.000069663139 -566.983503155544 0.000000338244 -566.983503864808 -0.000000709264 -566.983504081608 -0.000000216800 -566.983504108313 -0.000000026705 -566.983504108609 -0.000000000297 -566.983504108783 -0.000000000173 -566.983504108796 -0.000000000013 -566.983504108796 0.000000000000 -566.983504109 10 5.645479824003e+02 -2.448483146042e+03 7.583646475025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051115. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.818553 -18.800657 -18.773501 -18.746882 -14.030001 -13.989965 -10.050514 -10.039648 -9.957377 -9.955098 -1.023392 -1.007136 -0.943244 -0.927250 -0.842202 -0.822578 -0.690095 -0.627862 -0.567114 -0.532065 -0.505056 -0.487794 -0.462957 -0.435791 -0.426118 -0.419956 -0.401112 -0.388436 -0.382944 -0.360841 -0.344459 -0.337373 -0.305834 -0.282982 -0.253113 -0.243409 -0.238950 -0.229465 -0.196291 -0.059739 -0.007736 0.031361 0.036783 0.062228 0.089115 0.106157 0.116765 0.121745 0.129391 0.150820 0.153843 0.184864 0.194734 0.204070 0.210467 0.240057 0.262908 0.270133 0.278361 0.310275 0.319903 0.332613 0.340523 0.377379 0.387680 0.406159 0.418839 0.438326 0.448498 0.477695 0.487149 0.499929 0.528005 0.543228 0.561243 0.591831 0.595479 0.639307 0.673457 0.708225 0.746636 0.749500 0.763313 0.791559 0.818191 0.821994 0.839115 0.874526 0.876159 0.907539 0.930445 0.951607 0.982791 1.000340 1.037539 1.051863 1.120135 1.130178 1.195615 1.247876 1.349569 1.411365 1.591645 1.646055 1.685126 1.755424 22.335082 22.371001 22.537616 22.610462 31.435945 31.465380 41.445098 41.501622 41.531307 41.537525 29.115992 29.116402 29.117187 29.117711 22.046106 22.049402 15.960622 15.957368 15.958386 15.958189 2.506492 2.429087 2.847896 2.772369 2.057870 1.834232 1.739504 1.775922 1.880332 1.722662 1.516349 1.292299 1.598004 1.530905 1.868274 2.080980 1.655248 1.616259 2.258813 1.803607 1.673548 2.084216 2.014616 2.395798 2.314364 2.359772 2.012414 2.443247 1.791546 2.322588 2.411658 1.625056 1.817818 1.398707 1.732086 1.316924 1.624095 1.617875 2.050410 1.938328 1.963926 1.798118 1.640833 1.666190 1.559729 1.790703 1.884309 1.835396 1.436332 1.571812 1.600259 1.621509 2.104548 1.883999 1.769105 2.173516 1.956904 2.355579 2.036442 2.966978 2.858183 2.434945 2.461064 2.821562 2.055403 2.339276 2.576202 2.394891 2.341029 2.467993 2.690381 2.436329 2.679222 2.893736 2.926516 2.786736 2.816780 2.889390 2.848853 3.106510 2.900110 3.121124 2.766684 2.688527 2.757506 3.019807 2.829282 2.780228 3.009446 3.014486 3.335005 3.482687 4.860373 5.107078 5.080818 5.206162 57.399315 57.403391 57.401956 57.381015 80.073973 80.073031 105.854750 105.846903 105.847730 105.840983 5.645479824003D+02 PT712.400S 2018-03-25T07:13:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.280017 -0.403481 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13237 0.85936 0.94816 0.88709 1.09491 1.17123 1.15781 0.30539 0.38290 0.35502 1.13239 0.85934 0.95701 0.88553 1.23475 1.00018 1.20528 0.47653 0.20956 0.44158 1.13254 0.85915 0.97763 0.84721 1.03513 1.28854 1.05077 0.31343 0.44725 0.28985 1.13252 0.85920 0.97342 0.84968 1.20373 1.10928 1.07183 0.43301 0.35081 0.29889 1.15925 0.83125 0.82809 0.76300 1.01315 1.11122 0.96661 0.29471 0.44694 0.16752 1.15906 0.83139 0.82265 0.71233 1.06491 1.05083 1.04307 0.33783 0.31727 0.27807 1.17433 0.81414 0.73487 0.58341 0.84380 0.80835 0.95692 0.03125 0.05492 0.22504 1.17448 0.81407 0.75409 0.60408 0.79610 0.81565 0.95596 0.08429 0.12702 0.17705 1.17474 0.81390 0.81602 0.24589 0.76605 0.86869 0.77125 0.14312 0.10056 0.10480 1.17457 0.81442 0.80445 0.12808 0.80248 0.83275 0.81811 0.10946 0.08914 0.10715 0.50953 0.18911 0.50811 0.22603 0.51366 0.25149 0.49541 0.21252 0.49935 0.21201 0.47288 0.15301 0.48717 0.17524 0.48777 0.17187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.294228 -0.402153 -0.241502 -0.282373 -0.581737 -0.617412 -0.227036 -0.302783 0.194981 0.319395 0.301353 0.265862 0.234858 0.292066 0.288642 0.374115 0.337595 0.340357 0.00000 -1.73478904e-01 -9.63542971e-01 -8.16599871e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4409 -2.4491 -0.2076 2.4971 -50.5638 -51.6601 -62.6296 9.9620 7.7100 -2.9248 4.3873 3.2911 -7.6784 9.9620 7.7100 -2.9248 -38.5808 -31.3742 -24.0783 -3.7251 -14.7389 8.5752 1.7471 6.0006 -7.0450 1.7476 -1100.3264 -435.4355 -245.9723 100.3766 82.1337 -75.7348 -5.5893 78.7473 -2.7032 -215.2341 -251.2500 -114.8972 -24.9016 38.8591 16.8256 0 -566.9835041 4.605E-9 4.0E-5 3.2618744,2.4468514,-5.7087258,7.406513,5.7321764,-2.1745388 C01 [X(C4H8N2O4)] -0.1734789 -0.963543 -0.08166 @ 0.000002522 0.000057485 0.000039859 -0.000017509 0.000004838 0.000036786 0.000029534 -0.000004148 0.000021640 -0.000011112 0.000024563 0.000043961 -0.000014728 0.000066010 0.000007470 -0.000002378 0.000038540 -0.000027081 0.000098386 -0.000129257 -0.000068773 -0.000058388 -0.000022707 -0.000041026 -0.000074189 0.000076470 0.000013121 -0.000038659 -0.000111258 -0.000044972 -0.000017152 0.000007647 0.000024580 0.000003369 -0.000009950 0.000003324 0.000034367 0.000010701 0.000003493 0.000021113 -0.000011172 0.000012703 0.000015974 0.000005311 -0.000000257 0.000015581 0.000016935 -0.000020736 0.000010442 -0.000014414 0.000004057 0.000002827 -0.000005595 -0.000008151 140.05379999999997 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278640 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.05379999999997 0 1 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8904.inp" -scrdir="/scratch/" chk=000278640-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 000278640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 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 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 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 (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| 0.000261 0.000069 0.019103 0.007855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.152094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.5870004450 116 272 116 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.213316 0.000000 3.650252 2.323633 0.000000 2.362140 3.969756 5.228898 0.000000 3.768789 3.611994 2.940996 4.353225 0.000000 2.272449 4.137765 5.428973 2.350047 5.741777 0.000000 2.522187 2.439128 2.478130 3.215286 1.466787 4.357128 0.000000 1.479252 3.351323 3.217583 2.764591 2.440519 3.628674 1.552642 0.000000 2.899796 1.396377 1.252202 4.099309 2.491915 4.537650 1.537151 2.524244 0.000000 1.413135 3.570763 4.694069 1.255802 4.484390 1.375731 3.169910 2.439537 3.698695 0.000000 2.820617 2.465973 3.317664 2.647624 2.115009 4.156903 1.101263 2.165841 2.163184 2.946762 0.000000 2.131173 4.206642 4.222218 2.528760 2.698523 3.913508 2.163614 1.101950 3.465031 2.614521 2.432171 0.000000 2.050617 3.890804 3.074372 3.799959 2.674314 4.309531 2.197935 1.101818 2.818849 3.301504 3.087093 1.815717 0.000000 4.142952 3.949452 2.618525 5.150630 1.025328 6.269838 2.100550 2.838623 2.638796 5.092550 2.984839 3.269617 2.667977 0.000000 4.570679 3.909735 3.511799 4.770360 1.022114 6.359093 2.112777 3.319821 3.007758 5.090023 2.338696 3.448062 3.680273 1.708285 0.000000 3.878686 0.997028 2.408810 4.851905 4.368577 4.657649 3.307793 4.142219 1.970116 4.314877 3.449405 5.080725 4.517050 4.535592 4.662843 0.000000 2.398016 4.256682 5.308019 3.242462 6.061970 1.016919 4.678215 3.873560 4.608277 2.084117 4.681942 4.344615 4.331011 6.443421 6.766975 4.600129 0.000000 3.220003 4.767642 6.299373 2.612289 6.482549 1.015760 5.103839 4.480603 5.332673 2.065456 4.724654 4.627700 5.244062 7.095397 7.007857 5.281505 1.768156 0.000000 C4H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:8,7,9,10,5,6,2,3,4,1/CRV:3.3,4.3,8.1,9.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s1s7;s2s3s7;s1s4s6;s7;s8;s8;s5;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 2.0547448 0.8617068 0.7327579 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= 2926 NPrTT= 15112 LenC2= 2792 LenP2D= 10021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.66D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.693801952835 -566.767661226330 -0.073859273494 -566.830346239011 -0.062685012681 -566.305596360909 0.524749878102 -566.944683567519 -0.639087206610 -566.971077844854 -0.026394277335 -566.983275342213 -0.012197497359 -566.983472522662 -0.000197180449 -566.983487230934 -0.000014708271 -566.983490313051 -0.000003082117 -566.983469029110 0.000021283940 -566.983468971625 0.000000057486 -566.983469176019 -0.000000204394 -566.983469234160 -0.000000058141 -566.983469243325 -0.000000009166 -566.983469243658 -0.000000000333 -566.983469243725 -0.000000000067 -566.983469243738 -0.000000000013 -566.983469244 18 5.645481732939e+02 -2.448483410336e+03 7.583647673531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24051307. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24043834. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 8.14D+01 3.84D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 3.82D+01 2.44D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 1.70D-01 7.14D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 8.04D-05 1.06D-03. 38 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 8.67D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 7.58D-13 8.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.466 -9.977 70.480 7.294 3.820 59.172 118.567 -17.121 116.230 26.944 18.762 117.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.700S 2018-03-25T07:15:01.000+02:00 -18.81855 -18.80064 -18.77350 -18.74689 -14.03000 -13.98996 -10.05051 -10.03964 -9.95737 -9.95509 -1.02339 -1.00713 -0.94324 -0.92725 -0.84220 -0.82258 -0.69009 -0.62786 -0.56712 -0.53206 -0.50506 -0.48779 -0.46296 -0.43578 -0.42611 -0.41996 -0.40111 -0.38844 -0.38295 -0.36084 -0.34446 -0.33737 -0.30583 -0.28298 -0.25311 -0.24341 -0.23895 -0.22947 -0.19629 -0.05974 -0.00774 0.03137 0.03678 0.06222 0.08911 0.10616 0.11677 0.12174 0.12939 0.15083 0.15386 0.18490 0.19473 0.20408 0.21048 0.24007 0.26290 0.27020 0.27846 0.31027 0.31991 0.33262 0.34055 0.37741 0.38769 0.40616 0.41886 0.43833 0.44857 0.47769 0.48714 0.49993 0.52801 0.54321 0.56125 0.59182 0.59549 0.63930 0.67343 0.70824 0.74665 0.74949 0.76330 0.79155 0.81818 0.82199 0.83911 0.87458 0.87617 0.90754 0.93046 0.95160 0.98283 1.00035 1.03756 1.05183 1.12014 1.13019 1.19563 1.24787 1.34962 1.41137 1.59165 1.64610 1.68513 1.75543 22.33509 22.37100 22.53762 22.61047 31.43595 31.46538 41.44510 41.50164 41.53130 41.53753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.294308 -0.402195 -0.241514 -0.282406 -0.581688 -0.617468 -0.226920 -0.302893 0.195035 0.319554 0.301260 0.265861 0.234897 0.292066 0.288638 0.374111 0.337602 0.340366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N N C C C C -0.294308 -0.028084 -0.241514 -0.282406 -0.000983 0.060501 0.074341 0.197866 0.195035 0.319554 0.00000 -2.71557599e-01 9.43217470e-01 4.34985284e-02 7.84655221e+01 -9.97688941e+00 7.04800765e+01 7.29354169e+00 3.81951807e+00 5.91723426e+01 -12.3676 -10.5373 -0.0005 -0.0004 -0.0002 6.9414 35.7001 44.6428 64.6061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6632 44.5994 64.5988 92.6582 165.8771 232.1584 247.6355 292.5142 296.4018 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