Gaussian 09 GINC-KIMIK2065 CBGUSER 000232790 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0651 0 1 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1078.inp" -scrdir="/scratch/" chk=000232790.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 7 15 10 16 8 6 8 11 6 10 7 12 13 9 10 14 1.425 0.9855 1.3506 1.0082 1.2088 1.3826 1.4781 1.0309 1.3374 1.4045 1.5199 1.1141 1.108 1.4347 1.3725 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 8 6 4 4 5 1 1 1 6 6 12 3 3 4 8 8 10 2 2 5 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 15 16 8 11 11 10 5 7 7 6 12 13 12 13 13 4 9 9 10 14 14 5 9 9 110.559 111.7274 121.8904 119.8426 118.264 116.8857 122.8619 118.8448 118.2901 109.9598 103.9684 111.5673 110.2807 111.6286 109.1688 114.9573 131.4421 113.6006 120.2998 117.5017 122.1983 115.1475 120.3946 124.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 8 8 11 11 6 6 11 11 10 10 6 6 4 4 4 5 5 5 3 3 4 4 8 8 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 10 10 6 6 6 6 8 8 8 8 6 6 10 10 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 12 13 5 9 5 7 5 7 3 9 3 9 4 7 2 9 1 12 13 1 12 13 10 14 10 14 2 5 2 5 81.6601 -160.2832 -42.7572 -0.3363 179.9039 0.0272 179.3606 -179.3378 -0.0044 179.512 -0.4149 -1.1134 178.9597 0.531 -178.8059 179.5219 -0.7295 21.1049 -92.9737 145.4868 -159.5309 86.3905 -35.1491 -179.6779 0.4662 0.2336 -179.6222 -179.9316 0.3322 -0.0827 -179.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2507 LenP2D= 9179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.17D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00788 0.01217 0.01523 0.01560 0.01964 0.02086 0.02176 0.02344 0.02571 0.03745 0.06175 0.07715 0.11966 0.14580 0.15124 0.15350 0.16037 0.17537 0.20343 0.22949 0.23221 0.24805 0.24994 0.25132 0.25718 0.28355 0.30969 0.32253 0.32953 0.34950 0.39063 0.42492 0.42730 0.45029 0.46301 0.48487 0.49848 0.51500 0.54647 0.56535 0.88519 RFO step: Lambda=-1.37527355D-06. 1 2 3 0.00123917 0.00000138 0.00000000 0.00000130 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.77239 1.87111 2.61263 1.87883 2.38778 2.58847 2.74620 1.94426 2.51865 2.63555 2.87692 2.08543 2.08861 2.74325 2.62412 2.05980 1.92030 1.88893 2.16245 2.06102 2.05970 2.02831 2.14663 2.04574 2.09009 1.94861 1.83626 1.97768 1.90628 1.90285 1.88940 2.08535 2.23730 1.96053 2.09025 2.07128 2.12166 2.00183 2.10325 2.17809 1.46773 -2.74973 -0.68893 -0.00751 3.13992 0.00453 3.10519 3.14120 -0.04132 3.12922 -0.00973 -0.00746 3.13678 0.00769 -3.09198 3.13297 -0.01475 0.33582 -1.68757 2.53425 -2.84531 1.41448 -0.64688 -3.13566 0.00725 0.00300 -3.13727 -3.13886 0.00920 0.00138 -3.13376 0.00005 0.00014 0.00013 -0.00012 0.00021 -0.00055 0.00022 0.00009 -0.00002 -0.00015 0.00019 -0.00005 0.00006 0.00004 0.00009 0.00008 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00018 -0.00008 -0.00010 -0.00002 0.00011 0.00004 -0.00005 -0.00006 -0.00003 -0.00002 0.00015 -0.00013 0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00008 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00009 -0.00007 0.00012 -0.00003 0.00006 0.00002 -0.00003 -0.00004 0.00000 -0.00009 0.00000 0.00004 -0.00006 0.00004 -0.00009 -0.00010 0.00008 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 -0.00010 0.00010 0.00019 0.00002 0.00006 -0.00027 0.00041 0.00001 0.00016 -0.00019 0.00012 0.00000 0.00002 -0.00020 0.00013 0.00001 -0.00012 -0.00007 0.00009 0.00032 -0.00041 -0.00010 -0.00002 0.00015 -0.00015 0.00015 -0.00029 0.00018 0.00004 -0.00013 0.00003 -0.00022 0.00035 -0.00013 -0.00002 0.00030 -0.00028 0.00010 -0.00025 0.00016 -0.00401 -0.00405 -0.00410 0.00006 0.00016 0.00092 0.00015 0.00013 -0.00064 0.00153 -0.00165 0.00232 -0.00086 0.00023 0.00100 -0.00039 -0.00050 0.00132 0.00156 0.00157 0.00059 0.00082 0.00084 -0.00220 -0.00224 0.00133 0.00128 -0.00048 -0.00037 -0.00043 -0.00031 0.00020 0.00003 -0.00020 -0.00022 -0.00002 -0.00037 0.00002 0.00010 -0.00027 0.00009 0.00021 -0.00010 0.00009 0.00037 -0.00004 0.00014 0.00026 -0.00006 -0.00017 -0.00041 0.00058 0.00001 0.00045 -0.00035 0.00001 -0.00014 0.00112 -0.00002 -0.00030 -0.00029 -0.00035 0.00029 -0.00008 -0.00022 0.00034 -0.00042 0.00008 -0.00009 0.00050 -0.00041 0.00580 0.00605 0.00632 0.00018 0.00012 -0.00156 0.00149 -0.00240 0.00065 0.00146 0.00039 0.00230 0.00123 0.00162 -0.00150 -0.00071 -0.00065 -0.00413 -0.00524 -0.00447 -0.00117 -0.00228 -0.00151 -0.00065 -0.00082 0.00054 0.00036 -0.00037 -0.00043 -0.00019 -0.00025 0.00010 0.00012 -0.00001 -0.00020 0.00004 -0.00064 0.00043 0.00011 -0.00010 -0.00010 0.00033 -0.00010 0.00011 0.00017 0.00009 0.00015 0.00014 -0.00013 -0.00008 -0.00009 0.00016 -0.00009 0.00042 -0.00020 -0.00014 0.00001 0.00084 0.00016 -0.00025 -0.00042 -0.00033 0.00007 0.00028 -0.00035 0.00032 -0.00012 -0.00020 0.00001 0.00024 -0.00025 0.00180 0.00200 0.00222 0.00024 0.00029 -0.00065 0.00164 -0.00227 0.00002 0.00299 -0.00126 0.00462 0.00037 0.00185 -0.00049 -0.00110 -0.00115 -0.00281 -0.00368 -0.00290 -0.00058 -0.00146 -0.00067 -0.00284 -0.00307 0.00187 0.00165 -0.00085 -0.00079 -0.00061 -0.00056 2.77249 1.87123 2.61262 1.87863 2.38782 2.58783 2.74663 1.94437 2.51855 2.63545 2.87725 2.08533 2.08871 2.74342 2.62421 2.05995 1.92044 1.88880 2.16238 2.06093 2.05986 2.02822 2.14706 2.04554 2.08995 1.94862 1.83709 1.97785 1.90603 1.90243 1.88907 2.08542 2.23757 1.96019 2.09057 2.07116 2.12146 2.00184 2.10350 2.17783 1.46953 -2.74773 -0.68671 -0.00727 3.14021 0.00388 3.10684 3.13893 -0.04130 3.13221 -0.01099 -0.00284 3.13715 0.00954 -3.09247 3.13187 -0.01590 0.33301 -1.69126 2.53135 -2.84589 1.41302 -0.64755 -3.13850 0.00419 0.00487 -3.13563 -3.13970 0.00840 0.00076 -3.13432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000103 0.004076 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879894e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 7 15 10 16 8 6 8 11 6 10 7 12 13 9 10 14 1.4671 0.9901 1.3825 0.9942 1.2636 1.3698 1.4532 1.0289 1.3328 1.3947 1.5224 1.1036 1.1052 1.4517 1.3886 1.09 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 10 6 6 8 6 4 4 5 1 1 1 6 6 12 3 3 4 8 8 10 2 2 5 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 15 16 8 11 11 10 5 7 7 6 12 13 12 13 13 4 9 9 10 14 14 5 9 9 110.025 108.2275 123.8995 118.0878 118.0121 116.2137 122.993 117.2124 119.7534 111.6474 105.2097 113.3127 109.2217 109.0251 108.2544 119.4817 128.1878 112.3303 119.7626 118.6755 121.5619 114.6965 120.5074 124.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 15 15 15 16 16 8 8 11 11 6 6 11 11 10 10 6 6 4 4 4 5 5 5 3 3 4 4 8 8 14 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 7 7 7 10 10 6 6 6 6 8 8 8 8 6 6 10 10 7 7 7 7 7 7 9 9 9 9 10 10 10 6 12 13 5 9 5 7 5 7 3 9 3 9 4 7 2 9 1 12 13 1 12 13 10 14 10 14 2 5 2 84.095 -157.5478 -39.473 -0.4304 179.9042 0.2595 177.9145 179.9777 -2.3673 179.2909 -0.5574 -0.4275 179.7242 0.4405 -177.1574 179.5058 -0.8452 19.2411 -96.6908 145.202 -163.0244 81.0437 -37.0635 -179.6602 0.4155 0.1718 -179.7525 -179.8432 0.5269 0.0789 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 136.0651 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.904208 0.000000 4.769580 4.762645 0.000000 2.716778 4.073048 2.270182 0.000000 3.620341 2.325703 4.089119 2.388898 0.000000 2.412346 3.536532 3.541561 1.382608 1.337374 0.000000 1.425029 4.779714 4.768466 2.499843 2.454645 1.519876 0.000000 4.179054 3.674916 1.208795 1.478094 2.892156 2.501129 3.883264 0.000000 4.978080 2.363017 2.411523 2.437486 2.457160 2.786511 4.306298 1.434747 0.000000 4.727525 1.350629 3.597487 2.724266 1.404462 2.336633 3.736813 2.435027 1.372522 0.000000 2.347587 5.103158 2.483490 1.030876 3.307783 2.095906 2.664934 2.165767 3.375653 3.754928 0.000000 2.009587 5.188191 5.235653 3.051365 2.962261 2.173742 1.114116 4.388688 4.799527 4.212809 3.137728 0.000000 2.102160 4.853159 5.605532 3.364314 2.651122 2.186092 1.107967 4.637278 4.831595 4.025200 3.637102 1.810935 0.000000 6.038995 2.647682 2.738670 3.433139 3.446358 3.876072 5.395838 2.165598 1.089685 2.159886 4.293709 5.865931 5.898995 0.000000 0.985454 6.079161 4.956371 3.043480 3.885602 2.784519 1.997030 4.398708 5.171539 4.936447 2.714878 2.839048 2.293960 6.200938 0.000000 5.921028 1.008170 5.550026 4.507528 2.344705 3.676610 4.670816 4.396808 3.216252 1.961825 5.511519 5.028706 4.549620 3.634311 6.098522 0.000000 1.8376225 1.1118298 0.7020164 -10.01959 -10.01374 -10.01335 -9.98530 -9.91286 -1.01427 -0.98753 -0.98081 -0.91613 -0.82960 -0.73849 -0.67957 -0.61365 -0.59002 -0.53984 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-0.04496 -0.03420 -0.49219 0.07571 0.09915 -0.06465 0.29691 0.26724 -0.00567 -0.02428 -0.04447 -0.00045 -0.06718 0.00647 0.01037 -0.00364 0.00461 -0.00092 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13229 0.85956 0.94412 0.89103 1.31409 1.04301 1.10547 0.51917 0.28943 0.33315 1.13226 0.85948 0.94887 0.88021 1.19923 1.01875 1.25529 0.39774 0.23190 0.47004 1.13241 0.85926 0.97050 0.82914 1.28397 1.08760 1.04933 0.41248 0.23914 0.35305 1.15928 0.83098 0.83779 0.74672 0.99292 1.00452 1.08803 0.15749 0.18169 0.41270 1.15968 0.83042 0.87821 0.73495 0.94422 1.05953 0.95096 0.00454 0.24247 0.32147 1.17449 0.81420 0.78525 0.30722 0.92658 0.83684 0.75979 -0.06664 0.13784 0.17311 1.17434 0.81421 0.74448 0.63189 0.86545 0.76159 0.99117 0.10104 0.05323 0.25673 1.17451 0.81404 0.79474 0.18161 0.81074 0.91322 0.79073 0.07950 0.09331 0.15457 1.17419 0.81424 0.74219 0.50469 0.94974 0.87553 0.86022 0.20164 0.04884 0.23864 1.17446 0.81408 0.79038 0.22770 0.86515 0.85123 0.80448 0.05562 0.05920 0.17990 0.47516 0.16680 0.50597 0.23868 0.50914 0.25340 0.50437 0.22621 0.48713 0.15467 0.46289 0.15314 -3.6771 -2.4012 -2.2839 4.9501 -60.6459 -60.1408 -56.1588 -4.5141 2.3785 -3.8735 -1.6641 -1.1590 2.8230 -4.5141 2.3785 -3.8735 2.7160 -47.0490 -6.0916 -16.9970 -12.6886 -16.7253 -10.4667 -5.7840 -20.4388 2.6320 -1122.3408 -599.7873 -131.2182 113.3565 32.4617 0.2236 -84.4629 -16.1076 -94.9933 -335.0975 -185.4163 -122.9542 -72.7176 -16.8259 7.1475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.990427 0.000000 4.816160 4.841771 0.000000 2.728131 4.077350 2.348583 0.000000 3.693553 2.338331 4.165833 2.375054 0.000000 2.473435 3.545462 3.614358 1.369759 1.332814 0.000000 1.467085 4.809005 4.813843 2.470047 2.471441 1.522400 0.000000 4.163147 3.729775 1.263560 1.453226 2.907392 2.491694 3.850448 0.000000 5.005145 2.406015 2.443760 2.412938 2.466512 2.776417 4.297264 1.451667 0.000000 4.774516 1.382545 3.656893 2.696712 1.394672 2.315961 3.732242 2.457019 1.388622 0.000000 2.281013 5.104215 2.565471 1.028858 3.280090 2.064423 2.589493 2.138889 3.355245 3.724721 0.000000 2.054191 5.150481 5.284038 3.029218 2.921867 2.154481 1.103564 4.347364 4.756568 4.155644 3.104565 0.000000 2.158079 4.864735 5.634479 3.310807 2.640771 2.153200 1.105243 4.590115 4.806966 4.002229 3.542662 1.789841 0.000000 6.066476 2.673904 2.756142 3.417239 3.448443 3.865896 5.386986 2.194080 1.090001 2.168148 4.287035 5.821296 5.874103 0.000000 0.990147 6.213207 5.038455 3.083827 3.990710 2.864104 2.031643 4.425080 5.246933 5.029049 2.666463 2.867475 2.339096 6.280074 0.000000 5.957521 0.994232 5.586287 4.451822 2.299027 3.626275 4.649984 4.396003 3.214865 1.939030 5.446590 4.935877 4.519274 3.632840 6.179585 0.000000 1.8012275 1.0997592 0.6906414 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2503 LenP2D= 9160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.433920962341 -528.377867620822 0.056053341519 -528.354803179310 0.023064441511 -528.355831238584 -0.001028059274 -528.660517228338 -0.304685989753 -528.663541074447 -0.003023846109 -528.669821234670 -0.006280160224 -528.670057284419 -0.000236049748 -528.670069751451 -0.000012467032 -528.670071578422 -0.000001826972 -528.670061181928 0.000010396494 -528.670060369411 0.000000812517 -528.670061361539 -0.000000992128 -528.670061365589 -0.000000004050 -528.670061373380 -0.000000007791 -528.670061373815 -0.000000000435 -528.670061373811 0.000000000004 -528.670061373826 -0.000000000015 -528.670061374 18 5.267062123122e+02 -2.271684234882e+03 6.997301403259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032627. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44669425e+00 -9.44706621e-01 -8.98562570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.013581427 0.026504689 0.000878955 0.006824015 -0.029476605 -0.010247366 0.041321918 0.067901947 0.025402306 -0.005462839 -0.024854614 -0.007900362 0.004500124 0.001989292 0.000741969 0.007062908 -0.002443825 -0.001242024 0.000708712 -0.011393630 0.008502794 -0.046443698 -0.043027225 -0.016567425 0.011833190 0.005789027 0.002446640 -0.024621133 0.004574871 0.001464640 0.001722335 -0.002437232 -0.001722627 0.004685462 -0.002622739 -0.006027196 0.005793945 -0.004209141 0.002752809 0.000656601 -0.001381653 -0.000635962 -0.000258513 0.002737056 -0.002435206 0.005258400 0.012349782 0.004588055 0.067901947 0.017860218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -528.679498266967 -528.679531105076 -0.000032838109 -528.679530115420 0.000000989655 -528.679531637335 -0.000001521915 -528.679531655151 -0.000000017816 -528.679531685438 -0.000000030286 -528.679531687131 -0.000000001693 -528.679531687328 -0.000000000197 -528.679531687339 -0.000000000011 -528.679531687339 0.000000000000 -528.679531687 10 5.264180095707e+02 -2.264424930211e+03 6.962025003368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032392. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -18.814706 -18.806297 -18.738787 -14.069661 -14.027674 -10.022310 -10.020274 -10.017175 -9.991562 -9.919158 -1.007557 -0.978134 -0.959369 -0.919986 -0.841101 -0.741392 -0.684323 -0.615062 -0.598709 -0.542363 -0.521770 -0.490065 -0.472610 -0.448319 -0.438602 -0.406685 -0.392531 -0.365820 -0.357985 -0.341240 -0.329485 -0.314113 -0.278330 -0.261370 -0.257919 -0.214663 -0.212617 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13236 0.85950 0.94746 0.90565 1.30572 1.02711 1.10347 0.52302 0.30029 0.33754 1.13232 0.85942 0.95245 0.88881 1.18498 1.01251 1.25939 0.39066 0.24061 0.47816 1.13253 0.85917 0.97464 0.85568 1.26275 1.06794 1.04433 0.41906 0.26653 0.36996 1.15923 0.83101 0.83745 0.73292 0.99966 1.01415 1.09011 0.14632 0.16778 0.40574 1.15966 0.83044 0.87737 0.72982 0.94892 1.06455 0.94996 -0.00705 0.24057 0.31758 1.17446 0.81422 0.78415 0.29883 0.92715 0.84105 0.76600 -0.07038 0.14125 0.17337 1.17436 0.81420 0.74278 0.64264 0.86003 0.75369 0.99504 0.10185 0.06069 0.25118 1.17455 0.81411 0.79134 0.20584 0.80899 0.89874 0.77999 0.09572 0.08943 0.16513 1.17425 0.81424 0.74463 0.51870 0.95003 0.86765 0.84291 0.19544 0.03808 0.23530 1.17449 0.81409 0.78863 0.25283 0.85696 0.84532 0.80393 0.05321 0.05903 0.18686 0.47550 0.16201 0.50866 0.22613 0.50868 0.25014 0.50391 0.22544 0.48491 0.15519 0.47296 0.14928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.442125 -0.399310 -0.252585 -0.384373 -0.111823 0.149907 -0.396453 0.176166 -0.381231 0.164653 0.362485 0.265206 0.241180 0.270651 0.359891 0.377762 0.00000 -1.66471103e+00 -9.69668058e-01 -9.47802362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2313 -2.4647 -2.4091 5.4573 -60.6580 -61.5930 -56.8180 -4.7981 2.7127 -4.7284 -0.9684 -1.9033 2.8717 -4.7981 2.7127 -4.7284 -1.9815 -46.8264 -6.2091 -21.7229 -11.5889 -18.5463 -10.5415 -6.3768 -20.8437 2.7351 -1121.8421 -635.4282 -130.7483 108.4037 38.6155 2.9066 -92.6578 -16.9662 -97.5084 -341.0236 -188.7926 -129.1755 -77.9962 -14.7709 9.0223 0 -528.6795317 6.738E-9 2.072E-4 -0.7199466,-1.4150809,2.1350275,-3.5672775,2.0168262,-3.5154453 C01 [X(C5H6N2O3)] -1.664711 -0.9696681 -0.9478024 @ 0.000049473 0.000013565 0.000089486 0.000013769 -0.000202637 -0.000074163 0.000005020 0.000142966 0.000260295 -0.000492585 -0.000586558 -0.000081565 0.000035277 0.000024764 -0.000093450 0.000633057 0.000378288 0.000340687 -0.000306436 0.000131536 0.000161187 0.000295032 0.000099021 -0.000474324 -0.000213259 0.000049700 0.000125788 -0.000177411 -0.000072509 0.000040725 -0.000055367 0.000088148 -0.000050949 0.000063624 -0.000103359 -0.000088727 0.000032251 -0.000070801 -0.000041933 0.000082118 -0.000045194 -0.000002265 -0.000029192 0.000049621 -0.000134477 0.000064629 0.000103446 0.000023684 136.0651 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232790 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6988.inp" -scrdir="/scratch/" chk=000232790-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 000232790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000647 0.000210 0.004821 0.001654 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.745255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.1248652938 112 264 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.990428 0.000000 4.816160 4.841770 0.000000 2.728132 4.077350 2.348584 0.000000 3.693553 2.338331 4.165833 2.375054 0.000000 2.473436 3.545462 3.614359 1.369759 1.332813 0.000000 1.467085 4.809006 4.813843 2.470047 2.471441 1.522400 0.000000 4.163147 3.729775 1.263559 1.453227 2.907393 2.491695 3.850449 0.000000 5.005145 2.406015 2.443760 2.412938 2.466512 2.776417 4.297264 1.451668 0.000000 4.774517 1.382545 3.656893 2.696712 1.394673 2.315961 3.732243 2.457020 1.388622 0.000000 2.281013 5.104215 2.565471 1.028858 3.280090 2.064423 2.589493 2.138889 3.355244 3.724721 0.000000 2.054192 5.150481 5.284038 3.029218 2.921867 2.154482 1.103564 4.347364 4.756568 4.155644 3.104565 0.000000 2.158080 4.864735 5.634479 3.310807 2.640770 2.153200 1.105244 4.590116 4.806965 4.002229 3.542662 1.789841 0.000000 6.066476 2.673904 2.756142 3.417239 3.448444 3.865896 5.386987 2.194080 1.090001 2.168149 4.287035 5.821296 5.874102 0.000000 0.990146 6.213207 5.038455 3.083827 3.990710 2.864104 2.031643 4.425080 5.246932 5.029049 2.666463 2.867476 2.339097 6.280074 0.000000 5.957521 0.994233 5.586287 4.451822 2.299027 3.626274 4.649985 4.396004 3.214865 1.939030 5.446590 4.935877 4.519273 3.632840 6.179585 0.000000 C5H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,7,6,8,10,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,7.2,9.1/rA:16OOO1NN2C3CC3C3C3HHHHHH/rB:;;;;s4s5;s1s6;s3s4;s8;s2s5s9;s4;s7;s7;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.8012274 1.0997590 0.6906413 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= 2628 NPrTT= 13758 LenC2= 2503 LenP2D= 9160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.439375687926 -528.375330700786 0.064044987140 -528.332473750970 0.042856949816 -528.356616446665 -0.024142695696 -528.666856352060 -0.310239905394 -528.672447319241 -0.005590967182 -528.679353020338 -0.006905701097 -528.679486145309 -0.000133124970 -528.679511453856 -0.000025308547 -528.679512945009 -0.000001491153 -528.679505952107 0.000006992902 -528.679504066704 0.000001885404 -528.679506205617 -0.000002138914 -528.679506247204 -0.000000041587 -528.679506258560 -0.000000011355 -528.679506260231 -0.000000001671 -528.679506260337 -0.000000000106 -528.679506260351 -0.000000000015 -528.679506260350 0.000000000001 -528.679506260 19 5.264181916466e+02 -2.264425354765e+03 6.962027915640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21032576. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024006. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 2.78D+02 1.19D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 1.21D+02 1.68D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 6.69D-01 1.01D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 4.17D-04 2.71D-03. 39 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 1.42D-07 4.92D-05. 9 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 1.08D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.16D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.767 -2.045 100.906 -0.687 -0.454 40.328 159.300 -15.089 242.800 -3.368 0.295 60.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.800S 2017-12-15T08:24:59.000+01:00 -18.81470 -18.80629 -18.73878 -14.06965 -14.02767 -10.02230 -10.02027 -10.01717 -9.99156 -9.91915 -1.00755 -0.97813 -0.95936 -0.91998 -0.84110 -0.74139 -0.68432 -0.61506 -0.59871 -0.54236 -0.52177 -0.49006 -0.47261 -0.44831 -0.43860 -0.40668 -0.39253 -0.36582 -0.35798 -0.34124 -0.32948 -0.31411 -0.27833 -0.26137 -0.25791 -0.21466 -0.21261 -0.08634 -0.05005 -0.00051 0.03535 0.06167 0.07742 0.08073 0.09530 0.12852 0.13470 0.15171 0.15777 0.16044 0.17692 0.18030 0.23164 0.24116 0.26389 0.27312 0.29045 0.31650 0.31986 0.33321 0.33463 0.34539 0.35060 0.35554 0.39819 0.41227 0.42531 0.42736 0.46364 0.52391 0.52924 0.53615 0.54727 0.61603 0.62613 0.63700 0.66128 0.68321 0.70249 0.74332 0.75733 0.77139 0.78471 0.80095 0.80817 0.84011 0.88106 0.88672 0.92861 0.95852 0.97076 0.98506 1.01336 1.07510 1.09308 1.21064 1.27212 1.32960 1.38960 1.58369 1.65403 1.73861 22.30735 22.39770 22.47644 22.54718 22.66066 31.43487 31.50631 41.42800 41.48599 41.56580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.442171 -0.399323 -0.252573 -0.384480 -0.111860 0.150065 -0.396355 0.176130 -0.381213 0.164705 0.362469 0.265176 0.241163 0.270631 0.359884 0.377753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.082287 -0.021570 -0.252573 -0.022011 -0.111860 0.150065 0.109984 0.176130 -0.110582 0.164705 0.00000 -1.17669762e+00 -1.73672535e+00 -4.56891373e-01 9.17669900e+01 -2.04523849e+00 1.00905817e+02 -6.86900413e-01 -4.54352478e-01 4.03276038e+01 -8.4703 -4.3302 -0.0002 0.0004 0.0007 6.5404 73.6240 148.7906 174.6199 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 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 73.6180 148.7887 174.6192 187.2226 212.2505 319.2132 344.7048 390.8608 491.2895 508.4454 513.2846 552.2524 571.8036 656.8871 667.1874 722.9825 828.0303 840.2536 906.7702 927.6887 946.5104 985.3681 1019.8404 1134.0951 1152.2608 1189.4083 1229.5064 1247.9873 1315.9627 1339.9897 1377.3067 1440.0250 1459.0149 1560.5765 1598.9702 1672.2519 3017.3949 3083.4735 3216.1586 3467.1216 3527.9074 3573.5695 3.3027 4.8136 7.1292 4.6439 4.7641 5.8270 1.1559 6.7338 7.0786 1.4557 2.7002 4.5174 4.2603 5.6764 6.5110 3.2239 1.6581 1.1912 4.3035 5.2644 2.0275 3.5812 4.3466 1.5785 1.1482 2.7240 1.9629 2.2591 1.3335 1.2527 3.1247 1.8484 1.4778 6.4004 6.3894 7.5300 1.0590 1.1052 1.0938 1.0771 1.0641 1.0668 0.0105 0.0628 0.1281 0.0959 0.1265 0.3498 0.0809 0.6061 1.0066 0.2217 0.4191 0.8117 0.8207 1.4431 1.7076 0.9929 0.6698 0.4955 2.0848 2.6693 1.0702 2.0487 2.6635 1.1962 0.8982 2.2705 1.7483 2.0731 1.3606 1.3252 3.4924 2.2583 1.8535 9.1839 9.6247 12.4065 5.6811 6.1912 6.6658 7.6286 7.8031 8.0269 10.3289 0.2335 5.1581 7.5042 9.2837 6.0908 192.6357 1.8735 13.3363 111.9378 48.4118 12.6058 9.4443 3.2640 3.9105 0.2941 34.3554 98.0950 26.0846 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