Gaussian 09 GINC-KIMIK2035 CBGUSER 000149201 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19713.inp" -scrdir="/scratch/" chk=000149201.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149201 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 4 4 4 5 5 5 3 3 4 11 5 6 7 8 9 10 1.2353 1.3086 1.4424 1.0184 1.5166 1.0977 1.0976 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 2 2 2 5 5 6 4 4 4 8 8 9 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 4 11 11 2 5 6 7 6 7 7 8 9 10 9 10 10 114.447 109.8098 111.8536 110.3064 110.1389 110.9905 110.8461 108.7126 108.5123 107.5528 111.2844 111.3634 110.1902 108.2344 107.8287 107.8003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 3 3 3 11 11 11 2 2 2 6 6 6 7 7 7 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 1 1 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 149.9968 23.2434 179.102 -60.4536 59.0017 -55.2064 65.2381 -175.3066 -59.9403 60.9216 -179.5016 178.2532 -60.8849 58.6919 61.5603 -177.5778 -58.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 888 LenP2D= 3543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 6.37D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00541 0.00749 0.03120 0.04466 0.05611 0.05682 0.05770 0.09789 0.13309 0.15932 0.16007 0.16020 0.16310 0.21336 0.22125 0.31557 0.33978 0.34057 0.34152 0.34211 0.34295 0.36889 0.44150 0.44992 0.63190 0.83033 RFO step: Lambda=-1.24504851D-06. 1 2 3 0.00222104 0.00000459 0.00000000 0.00000443 0.00000284 0.00000284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.43150 2.60131 2.77938 1.95606 2.91548 2.09143 2.08595 2.08521 2.08882 2.08777 2.08371 2.06705 2.13137 1.98270 1.96788 1.90596 1.84655 1.92641 1.93287 1.88065 1.93269 1.94595 1.91846 1.89048 1.89270 1.88199 -3.11209 -0.01882 1.99390 -2.14109 -0.12123 -1.09752 1.05068 3.07054 -1.05194 1.05431 3.14033 3.09448 -1.08246 1.00356 1.01332 3.11957 -1.07760 -0.00014 -0.00050 -0.00037 -0.00016 0.00008 0.00017 0.00004 0.00005 0.00000 0.00002 -0.00018 0.00005 0.00013 -0.00001 0.00010 0.00013 -0.00014 -0.00019 0.00011 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00005 -0.00008 0.00005 0.00006 0.00006 -0.00006 -0.00005 -0.00005 0.00001 0.00002 0.00002 -0.00062 -0.00020 -0.00080 -0.00078 0.00006 0.00012 -0.00019 -0.00004 -0.00010 -0.00004 -0.00064 0.00016 0.00068 0.00018 0.00017 0.00073 -0.00123 -0.00003 0.00030 0.00003 -0.00029 0.00021 0.00027 -0.00005 -0.00008 -0.00007 -0.00382 0.00191 0.00306 0.00366 0.00341 -0.00288 -0.00228 -0.00253 0.00136 0.00125 0.00148 0.00033 0.00021 0.00044 0.00012 0.00000 0.00023 0.00011 -0.00055 -0.00026 0.00019 0.00005 0.00033 0.00035 0.00018 0.00006 0.00006 -0.00051 -0.00002 0.00058 0.00009 0.00045 0.00065 0.00073 -0.00137 0.00032 -0.00074 0.00036 -0.00011 -0.00050 0.00010 0.00001 0.00014 -0.00036 0.00053 0.00011 -0.00087 -0.00103 -0.00080 -0.00178 -0.00194 0.00049 0.00079 0.00056 0.00033 0.00063 0.00041 0.00192 0.00223 0.00200 -0.00051 -0.00076 -0.00106 -0.00060 0.00011 0.00046 0.00016 0.00014 -0.00004 0.00002 -0.00114 0.00014 0.00127 0.00027 0.00062 0.00138 -0.00050 -0.00140 0.00062 -0.00070 0.00007 0.00010 -0.00023 0.00006 -0.00007 0.00007 -0.00418 0.00244 0.00316 0.00279 0.00238 -0.00368 -0.00406 -0.00447 0.00185 0.00204 0.00204 0.00066 0.00084 0.00085 0.00204 0.00223 0.00223 2.43099 2.60056 2.77832 1.95547 2.91558 2.09189 2.08611 2.08535 2.08878 2.08780 2.08257 2.06719 2.13263 1.98297 1.96850 1.90734 1.84605 1.92500 1.93349 1.87994 1.93276 1.94605 1.91823 1.89054 1.89262 1.88206 -3.11627 -0.01638 1.99706 -2.13830 -0.11886 -1.10120 1.04663 3.06607 -1.05009 1.05635 -3.14082 3.09514 -1.08161 1.00441 1.01536 3.12179 -1.07537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000123 0.007085 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604448e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 4 4 4 5 5 5 3 3 4 11 5 6 7 8 9 10 1.2867 1.3766 1.4708 1.0351 1.5428 1.1067 1.1038 1.1034 1.1054 1.1048 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 3 4 1 2 2 2 5 5 6 4 4 4 8 8 9 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 4 11 11 2 5 6 7 6 7 7 8 9 10 9 10 10 119.3877 118.4334 122.1184 113.6005 112.7512 109.2036 105.7997 110.375 110.7454 107.7531 110.7347 111.4948 109.9194 108.3165 108.4435 107.83 -DE/DX = -0.0002|-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 = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 11 3 3 3 11 11 11 2 2 2 6 6 6 7 7 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 1 1 5 6 7 5 6 7 8 9 10 8 9 10 8 9 -178.3096 -1.0785 114.2419 -122.6754 -6.9461 -62.8832 60.1996 175.9289 -60.2716 60.4074 -180.0726 177.3008 -62.0202 57.4998 58.0591 178.7381 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.088129 0.000000 1.235284 1.308585 0.000000 3.339092 1.442383 2.314115 0.000000 4.472963 2.426284 3.622028 1.516600 0.000000 3.544087 2.102305 2.629859 1.097685 2.138495 0.000000 3.813449 2.100428 2.617428 1.097551 2.135816 1.770934 0.000000 4.752461 2.702421 3.929296 2.169348 1.095404 3.062771 2.496606 0.000000 4.547699 2.711179 3.944581 2.170283 1.095340 2.496439 3.061253 1.774979 0.000000 5.394195 3.374939 4.450879 2.155238 1.094885 2.464541 2.456950 1.770054 1.769683 0.000000 2.134665 1.018417 1.911245 2.052129 2.622503 2.457048 2.961629 2.968581 2.473892 3.636452 0.000000 24.6114332 2.4984099 2.3704332 -1.10179 -0.90386 -0.72686 -0.61841 -0.58895 -0.47818 -0.45528 -0.44134 -0.40928 -0.36784 -0.35053 -0.33477 -0.32403 -0.25101 -0.18596 -0.09634 0.06175 0.08733 0.10123 0.12732 0.13868 0.15786 0.17385 0.18255 0.22312 0.23337 0.25416 0.26241 0.27876 0.29572 0.37509 0.40354 0.45673 0.47347 0.50303 0.52054 0.61045 0.64137 0.66736 0.71097 0.76563 0.80183 0.86897 0.94396 0.96248 1.05134 1.06518 1.08522 1.16651 1.21109 1.40847 1.57311 22.49170 22.61250 31.25340 31.46737 41.47727 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 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 -18.78002 -14.11436 -14.05959 -9.94867 -9.90616 -1.10179 -0.90386 -0.72686 -0.61841 -0.58895 -0.47818 -0.45528 -0.44134 -0.40928 -0.36784 -0.35053 -0.33477 -0.32403 -0.25101 -0.18596 -0.09634 0.06175 0.08733 0.10123 0.12732 0.13868 0.15786 0.17385 0.18255 0.22312 0.23337 0.25416 0.26241 0.27876 0.29572 0.37509 0.40354 0.45673 0.47347 0.50303 0.52054 0.61045 0.64137 0.66736 0.71097 0.76563 0.80183 0.86897 0.94396 0.96248 1.05134 1.06518 1.08522 1.16651 1.21109 1.40847 1.57311 22.49170 22.61250 31.25340 31.46737 41.47727 0.58052 0.00000 0.00000 0.00000 0.00000 -0.08626 0.07034 -0.03838 0.04384 -0.00066 0.02613 0.04140 0.05594 0.00656 -0.00088 -0.00589 0.00409 -0.01313 -0.00019 -0.00682 -0.00091 -0.00143 0.00473 0.00888 -0.01510 0.00539 -0.00970 0.00679 -0.00560 0.05048 -0.00312 -0.01478 0.01335 -0.03038 0.01853 0.02434 0.00951 0.00210 0.00404 0.00494 0.00941 0.00420 0.00653 -0.01113 0.00240 0.00135 0.01872 0.00186 -0.00426 0.00385 -0.00525 -0.00130 0.00471 0.00985 0.00413 0.01614 0.14882 -0.00196 -0.00066 -0.01374 0.00391 -1.73056 0.45933 0.00005 0.00002 0.00002 0.00002 -0.11450 0.09374 -0.05133 0.05860 -0.00104 0.03505 0.05524 0.07485 0.00880 -0.00120 -0.00786 0.00554 -0.01716 -0.00019 -0.00968 -0.00131 -0.00198 0.00584 0.01200 -0.02052 0.00750 -0.01287 0.00880 -0.00748 0.06758 -0.00459 -0.02008 0.01825 -0.04131 0.02510 0.03219 0.01306 0.00271 0.00738 0.00671 0.01159 0.00859 0.00830 -0.01528 0.00342 0.00285 0.02933 0.00299 -0.00737 0.00563 -0.00875 -0.00222 0.00762 0.01647 0.00672 0.02699 0.24914 0.00038 0.00015 0.00954 -0.00282 1.88466 0.00865 -0.00019 -0.00023 -0.00017 -0.00022 0.33089 -0.27415 0.15230 -0.17255 0.00581 -0.10521 -0.16031 -0.22106 -0.02669 0.00407 0.02341 -0.01790 0.04417 -0.00076 0.04019 0.00647 0.00573 -0.00625 -0.03547 0.06161 -0.02447 0.03047 -0.01548 0.02054 -0.17651 0.02403 0.05911 -0.05690 0.12707 -0.07023 -0.07330 -0.04139 -0.00116 -0.07470 -0.01160 0.00513 -0.10571 -0.00675 0.05475 -0.01650 -0.02197 -0.18491 -0.02356 0.06297 -0.02249 0.06859 0.01910 -0.05194 -0.10920 -0.03775 -0.24928 -2.14989 0.01283 0.00329 0.01657 0.00272 -0.44881 -0.00710 0.00134 0.00011 0.00059 0.00058 0.22580 -0.23182 0.15038 -0.19508 0.00080 -0.13072 -0.20466 -0.26788 -0.03097 -0.00567 0.02226 -0.00630 0.05400 0.00421 -0.00321 -0.01229 0.02118 -0.14767 -0.11961 0.23676 -0.07807 0.24543 -0.21632 0.09492 -1.14776 0.01820 0.31678 -0.25287 0.48435 -0.41435 -0.64116 -0.24584 -0.16109 0.46928 -0.47368 -0.84548 0.61304 -0.24363 -0.24156 0.02133 -0.52434 0.21699 0.13350 -0.22095 -0.26700 -0.11356 -0.06020 -0.06175 -0.38367 -0.28176 0.99463 4.14094 -0.03671 -0.00548 -0.09016 0.05557 0.53632 -0.00149 0.00033 0.00000 -0.00003 0.00002 -0.15946 0.07682 0.00033 -0.03530 0.01765 -0.11971 -0.10290 -0.17747 -0.08169 -0.11140 0.04225 -0.08631 0.42576 0.07918 0.35146 0.06039 0.00235 -0.00759 0.05008 -0.10599 0.12451 -0.06540 0.05714 0.00906 0.24045 0.11155 -0.04715 0.05017 -0.07668 0.17061 0.04840 -0.08378 -0.03825 0.02969 -0.27100 -0.24062 0.56927 -0.32810 0.13526 -0.20267 0.42186 -0.08617 -0.06368 0.07544 0.13176 0.01999 0.02158 0.04094 0.07032 0.04288 -0.08925 -0.01303 0.00071 -0.00185 -0.00767 0.00360 0.00503 0.00099 -0.00022 -0.00009 -0.00002 0.00000 0.10093 -0.07984 0.03045 0.02082 0.04904 0.00941 0.28178 0.22491 0.07135 -0.11999 -0.00214 0.04318 0.07917 -0.15344 0.51151 -0.11729 0.13133 0.09063 0.00683 0.06698 -0.00856 0.06575 -0.02370 0.03462 -0.23119 0.00107 0.01664 -0.05703 0.10544 0.06192 -0.09946 0.05371 0.18493 -0.10674 0.19594 0.21166 0.01409 0.03499 -0.72763 -0.08589 0.26491 -0.19250 0.03285 0.04805 0.17529 0.01902 0.03414 0.06016 -0.03674 -0.03581 0.04946 -0.00759 0.00020 -0.00019 0.01015 0.00039 -0.00470 -0.00045 0.00009 0.00000 0.00003 0.00001 -0.04529 0.02977 -0.00290 -0.02440 -0.00636 0.04223 0.06003 -0.21695 0.26594 0.12151 0.13886 0.14101 0.11106 -0.41696 -0.09150 -0.45369 -0.09411 -0.03191 -0.01749 -0.02853 0.04384 -0.03311 0.02221 -0.05528 0.07034 0.04501 -0.02644 0.02895 -0.04102 0.02259 -0.00988 -0.02987 0.21577 0.17304 -0.11131 -0.05656 -0.14907 -0.44418 -0.03088 0.65490 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-0.39317 2.08234 0.77457 -0.88366 0.44220 -0.07027 -0.12059 -0.09424 -0.11810 -0.04270 0.01906 -0.01260 -0.00011 -0.00005 0.00015 -0.00006 -0.00015 0.03550 0.08725 -0.00260 -0.14472 -0.17060 0.10373 -0.01766 0.07033 0.04089 -0.05775 -0.04715 0.01763 0.12218 0.06041 -0.03978 -0.06394 0.11333 0.07797 0.05681 0.05676 -0.05618 0.04489 0.05817 0.03615 -0.06814 -0.00630 0.03532 -0.09221 0.04328 0.08669 0.01895 -0.07123 -0.11706 0.01419 -0.10083 0.06554 -0.06413 -0.04783 0.11799 0.10825 -0.39966 -0.11002 0.23179 0.61884 0.94070 0.17126 0.02041 0.27889 -0.17816 0.47264 -0.63141 0.14482 0.00801 0.00215 0.00305 -0.01502 0.00673 0.00020 0.00081 0.00159 0.00113 -0.00032 -0.01366 -0.01080 0.01098 -0.05979 -0.07720 0.05821 -0.02400 0.01508 0.02617 -0.05016 -0.04152 0.04173 0.18423 0.02919 -0.17739 -0.18363 1.52787 0.36354 0.47183 0.79267 -0.43045 0.08229 0.05001 0.72475 0.38758 -0.46923 -0.17073 -0.19063 -0.31429 0.46189 -0.04556 -0.07085 -0.25789 0.18301 -0.12423 0.35073 0.49102 1.32602 0.64257 1.08055 0.91931 -1.39487 -0.08915 -0.13976 -1.50400 -0.18285 -0.13171 -0.56969 0.22569 0.12347 0.39040 -0.16228 -0.02722 0.04158 -0.06017 -0.05012 -0.02149 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13262 0.85901 0.98292 0.91213 1.14842 1.20640 0.98545 0.32497 0.36910 0.35063 1.15941 0.83069 0.87315 0.67690 0.95011 0.98246 1.13749 0.02957 0.14625 0.39511 1.16023 0.82984 0.95067 0.81574 0.86109 1.12787 0.78539 0.00716 0.17033 0.20830 1.17423 0.81435 0.73730 0.58658 0.81387 0.90259 0.95729 0.05606 0.12117 0.21184 1.17419 0.81438 0.72593 0.67252 0.89069 0.90804 0.93709 0.15401 0.18275 0.21761 0.51780 0.25496 0.51424 0.23535 0.51173 0.24909 0.51459 0.27312 0.51199 0.25975 0.49905 0.23647 -4.2644 -0.3610 0.8671 4.3666 -36.0351 -30.1097 -29.6317 -0.5392 -0.5312 -0.4015 -4.1096 1.8158 2.2938 -0.5392 -0.5312 -0.4015 -5.5654 -0.5606 -1.1219 2.7692 3.4658 -2.5845 5.9540 0.5531 0.3181 0.8550 -565.2968 -75.4681 -43.4523 -3.8164 -4.2915 -5.2027 -1.8654 2.1665 0.8290 -102.9923 -93.8707 -18.5797 2.3195 0.4138 -0.4773 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.229062 0.000000 1.286695 1.376555 0.000000 3.589324 1.470785 2.458686 0.000000 4.528961 2.509688 3.519640 1.542803 0.000000 4.227420 2.111613 3.191585 1.106738 2.189537 0.000000 3.730126 2.065367 2.454492 1.103835 2.192065 1.785589 0.000000 4.406470 2.788866 3.467456 2.191636 1.103444 3.107592 2.531111 0.000000 4.804382 2.802332 4.004839 2.202677 1.105356 2.564473 3.117087 1.790536 0.000000 5.514746 3.453467 4.410856 2.182261 1.104802 2.511598 2.542881 1.791520 1.786126 0.000000 2.399728 1.035104 2.079235 2.203065 2.916928 2.576653 3.023976 3.253773 2.805117 3.923324 0.000000 19.3076025 2.3589680 2.3017097 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 887 LenP2D= 3517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 6.42D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -263.978142821488 -264.012733169997 -0.034590348509 -264.010505753560 0.002227416437 -263.885799566095 0.124706187465 -264.109326706181 -0.223527140086 -264.115460334432 -0.006133628251 -264.116321428625 -0.000861094193 -264.116338979670 -0.000017551045 -264.116341183023 -0.000002203353 -264.116309832469 0.000031350554 -264.116309733943 0.000000098526 -264.116309849732 -0.000000115789 -264.116309852295 -0.000000002563 -264.116309852619 -0.000000000325 -264.116309852679 -0.000000000059 -264.116309852681 -0.000000000003 -264.116309853 16 2.635994460321e+02 -9.729216935287e+02 2.677477771004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67772697e+00 -1.42032635e-01 3.41148084e-01 1 2 3 4 5 6 7 8 9 10 11 8 7 7 6 6 1 1 1 1 1 1 0.073002265 -0.030048489 0.018329082 -0.052191961 -0.010968007 0.013777124 0.014513508 0.055882597 -0.024495165 -0.029055723 0.014354541 -0.007214655 -0.006762662 -0.002953870 -0.001935772 0.002904886 0.004257091 0.006341852 0.004810028 0.002930393 -0.002175988 -0.000303388 -0.002364861 -0.005061381 -0.001021629 -0.006069723 0.004295475 -0.004836831 0.002568858 0.001858164 -0.001058494 -0.027588531 -0.003718736 0.073002265 0.021809624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -264.140011165123 -264.140674706305 -0.000663541182 -264.140625318302 0.000049388003 -264.140667406688 -0.000042088386 -264.140716774908 -0.000049368220 -264.140723378573 -0.000006603665 -264.140795954121 -0.000072575548 -264.140795974607 -0.000000020486 -264.140795973704 0.000000000903 -264.140795976365 -0.000000002661 -264.140795976863 -0.000000000498 -264.140795976895 -0.000000000033 -264.140795976910 -0.000000000015 -264.140795976908 0.000000000002 -264.140795977 14 2.630143836877e+02 -9.609928515954e+02 2.623111245656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -18.774320 -14.112817 -14.062238 -9.956803 -9.908759 -1.039836 -0.870803 -0.712578 -0.620582 -0.583662 -0.468485 -0.439794 -0.420933 -0.398202 -0.366456 -0.350616 -0.331150 -0.318083 -0.237039 -0.185129 -0.092016 0.053312 0.085748 0.088453 0.107221 0.137011 0.148532 0.152709 0.178902 0.191706 0.230143 0.247532 0.257742 0.268534 0.280939 0.353351 0.389336 0.450086 0.487382 0.492704 0.544499 0.562393 0.662117 0.693795 0.709126 0.734882 0.809610 0.858402 0.941903 0.972940 1.051206 1.054252 1.063445 1.099799 1.247651 1.316064 1.567408 22.474005 22.599319 31.254548 31.417655 41.465460 29.117919 22.050163 22.045209 15.959424 15.957391 2.452035 2.218978 1.669568 1.941351 1.431970 1.485144 2.047977 1.328886 1.420225 1.414968 1.233295 1.117238 2.027855 2.081907 2.505689 2.487163 1.481681 1.111972 1.375517 1.838372 1.172478 1.248746 1.070386 1.382610 2.192172 1.973911 1.382428 1.503966 1.229743 1.340902 2.727303 2.657156 2.312193 2.332700 2.253845 2.007354 2.308731 2.313106 2.381829 2.332616 2.394888 2.613077 3.046019 3.002468 2.631510 2.556742 2.638819 2.902727 2.889556 3.021871 3.386064 4.874134 57.410134 57.379934 80.101945 80.054491 105.850521 2.630143836877D+02 PT237.900S 2017-07-30T23:55:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C H H H H H H -0.271644 -0.181143 0.083390 -0.375267 -0.677202 0.227241 0.250417 0.239183 0.212290 0.228256 0.264479 0.00000 -1.03984 -0.87080 -0.71258 -0.62058 -0.58366 -0.46848 -0.43979 -0.42093 -0.39820 -0.36646 -0.35062 -0.33115 -0.31808 -0.23704 -0.18513 -0.09202 0.05331 0.08575 0.08845 0.10722 0.13701 0.14853 0.15271 0.17890 0.19171 0.23014 0.24753 0.25774 0.26853 0.28094 0.35335 0.38934 0.45009 0.48738 0.49270 0.54450 0.56239 0.66212 0.69379 0.70913 0.73488 0.80961 0.85840 0.94190 0.97294 1.05121 1.05425 1.06344 1.09980 1.24765 1.31606 1.56741 22.47400 22.59932 31.25455 31.41766 41.46546 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 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 -18.77432 -14.11282 -14.06224 -9.95680 -9.90876 -1.03984 -0.87080 -0.71258 -0.62058 -0.58366 -0.46848 -0.43979 -0.42093 -0.39820 -0.36646 -0.35062 -0.33115 -0.31808 -0.23704 -0.18513 -0.09202 0.05331 0.08575 0.08845 0.10722 0.13701 0.14853 0.15271 0.17890 0.19171 0.23014 0.24753 0.25774 0.26853 0.28094 0.35335 0.38934 0.45009 0.48738 0.49270 0.54450 0.56239 0.66212 0.69379 0.70913 0.73488 0.80961 0.85840 0.94190 0.97294 1.05121 1.05425 1.06344 1.09980 1.24765 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-0.06125 -0.02636 0.13802 -0.02718 0.04859 -0.09288 0.02816 0.12721 -0.09157 -0.00092 -0.18593 -0.03240 0.23709 -0.21533 -0.23781 0.55898 0.24675 0.46921 0.94610 0.16310 -0.01374 0.39007 -0.16533 0.18083 -0.41751 -0.05820 0.01424 -0.00185 0.01182 -0.00474 0.00066 0.00024 0.00066 0.00038 0.00053 -0.00027 -0.01276 -0.00397 0.00596 -0.04540 -0.07565 0.05710 0.02483 -0.03775 -0.03493 -0.02657 -0.00712 0.09215 0.17171 -0.00545 0.15630 0.02249 1.58517 0.16192 -0.07284 -0.96482 -0.71308 -0.33868 -0.06870 -0.21529 0.27940 0.85212 -0.01128 0.07735 0.08858 -0.14065 0.01832 -0.21568 -0.18509 -0.00248 0.10216 -0.02098 -0.30250 0.81608 0.97698 -1.44007 0.57547 -2.58628 -0.00007 -0.02887 -0.39448 -0.07427 0.18537 -0.04325 0.01766 -0.10084 0.75494 -0.11960 -0.01839 0.03016 -0.03226 -0.00413 -0.02750 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13273 0.85895 0.98792 0.93057 0.99530 1.10886 1.19259 0.27088 0.36687 0.44294 1.15939 0.83095 0.85687 0.66919 0.97100 1.03768 1.03370 0.13332 0.29186 0.27967 1.16050 0.82967 0.96357 0.83106 0.82757 0.97690 0.88135 0.03734 0.20506 0.21213 1.17431 0.81438 0.73794 0.60453 0.78127 0.89316 0.96248 0.04010 0.12652 0.19082 1.17425 0.81442 0.72747 0.67482 0.88405 0.90123 0.92384 0.14836 0.17915 0.21315 0.51244 0.26404 0.50928 0.24703 0.50851 0.25526 0.50979 0.27649 0.50811 0.26811 0.48416 0.21410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C H H H H H H -0.287620 -0.263644 0.074854 -0.325511 -0.640753 0.223522 0.243685 0.236227 0.213716 0.223786 0.301738 0.00000 -1.69140200e+00 -6.62685412e-02 8.06678867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2991 -0.1684 2.0504 4.7660 -35.8186 -29.5208 -30.0039 0.2007 2.2708 -0.6145 -4.0375 2.2603 1.7772 0.2007 2.2708 -0.6145 -4.3865 3.0030 6.6406 3.9417 6.1791 7.0683 3.8722 -0.6742 3.5333 -0.3332 -566.8339 -72.5100 -69.3903 11.2807 40.8020 6.0377 -6.8579 30.9582 -3.0838 -103.0951 -104.5199 -22.3297 -2.4828 10.0342 1.5802 0 -264.140796 3.363E-9 1.613E-4 -3.0017825,1.6804641,1.3213184,0.1492365,1.6882925,-0.4568763 C01 [X(C2H6N2O1)] -1.691402 -0.0662685 0.8066789 @ -0.000104533 0.000090715 0.000015358 0.000026659 0.000054678 -0.000310862 -0.000296847 -0.000163261 0.000288957 0.000543273 -0.000271056 -0.000174638 -0.000077959 -0.000043922 0.000119779 -0.000207809 0.000100245 0.000103147 0.000104389 0.000072682 0.000044454 -0.000006070 -0.000037406 -0.000039680 -0.000013475 0.000001766 0.000014355 -0.000002961 0.000027419 -0.000007745 0.000035332 0.000168139 -0.000053125 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149201 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 68.0342 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20226.inp" -scrdir="/scratch/" chk=000149201-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 000149201 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000523 0.000160 0.014758 0.005672 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.534482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 171.5265525052 62 144 62 20 20 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.229061 0.000000 1.286695 1.376555 0.000000 3.589324 1.470785 2.458686 0.000000 4.528961 2.509688 3.519640 1.542803 0.000000 4.227420 2.111613 3.191584 1.106739 2.189538 0.000000 3.730126 2.065366 2.454491 1.103835 2.192066 1.785589 0.000000 4.406470 2.788866 3.467456 2.191636 1.103445 3.107592 2.531112 0.000000 4.804382 2.802332 4.004839 2.202677 1.105355 2.564473 3.117087 1.790536 0.000000 5.514745 3.453467 4.410855 2.182261 1.104802 2.511598 2.542881 1.791519 1.786125 0.000000 2.399728 1.035104 2.079235 2.203065 2.916928 2.576653 3.023977 3.253773 2.805117 3.923324 0.000000 C2H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,2,3,1/CRV:4.2,5.1/rA:11O1NN2CCHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;; 19.3076059 2.3589680 2.3017096 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= 903 NPrTT= 4588 LenC2= 887 LenP2D= 3517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 6.42D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -263.989762212543 -264.007085372105 -0.017323159562 -264.009372140359 -0.002286768254 -263.791416821597 0.217955318761 -264.132106753109 -0.340689931512 -264.137421320741 -0.005314567632 -264.140714316970 -0.003292996229 -264.140737364045 -0.000023047075 -264.140744609863 -0.000007245818 -264.140796774617 -0.000052164754 -264.140795907009 0.000000867608 -264.140796812686 -0.000000905677 -264.140796842253 -0.000000029567 -264.140796843773 -0.000000001521 -264.140796844189 -0.000000000416 -264.140796844206 -0.000000000017 -264.140796844205 0.000000000001 -264.140796844 17 2.630143751285e+02 -9.609928329668e+02 2.623111084889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791706. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.33D-15 2.78D-09 XBig12= 1.56D+02 1.08D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 1.78D+02 3.57D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 5.05D-01 1.34D-01. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 2.74D-04 2.83D-03. 16 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 2.22D-08 2.11D-05. 3 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 3.96D-13 1.20D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 151 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.453 -4.425 31.132 -3.543 -2.612 34.398 133.082 -18.057 48.501 -14.500 -4.971 58.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95.300S 2017-07-30T23:56:08.000+02:00 -18.77432 -14.11282 -14.06224 -9.95680 -9.90876 -1.03984 -0.87080 -0.71258 -0.62058 -0.58366 -0.46849 -0.43979 -0.42093 -0.39820 -0.36645 -0.35062 -0.33115 -0.31808 -0.23704 -0.18513 -0.09202 0.05331 0.08573 0.08845 0.10722 0.13701 0.14854 0.15271 0.17890 0.19170 0.23014 0.24752 0.25774 0.26853 0.28093 0.35335 0.38932 0.45006 0.48736 0.49273 0.54448 0.56239 0.66212 0.69379 0.70912 0.73487 0.80960 0.85840 0.94190 0.97293 1.05121 1.05425 1.06344 1.09980 1.24764 1.31606 1.56741 22.47400 22.59932 31.25455 31.41765 41.46546 1-A. 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