Gaussian 09 GINC-KIMIK2034 CBGUSER 000019895 EM64L-G09RevD.01 27-Apr-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 122.0617 0 1 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24287.inp" -scrdir="/scratch/" chk=000019895.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 000019895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 5 6 6 7 8 9 9 9 5 5 4 7 9 8 6 7 8 10 11 12 13 14 1.2623 1.2626 1.344 1.3639 1.4432 1.3359 1.403 1.3736 1.4076 1.082 1.081 1.0929 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 1 1 2 5 5 7 3 3 6 4 4 6 3 3 3 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 9 9 8 2 6 6 7 8 8 6 10 10 6 11 11 12 13 14 13 14 14 113.8299 119.7626 126.4075 103.1136 121.1825 119.4217 119.3957 126.0588 129.463 104.4782 105.8657 121.8281 132.3062 112.7126 118.4862 128.8012 108.3441 108.3444 109.5426 110.6261 109.9737 109.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 1 1 2 2 5 5 8 8 5 5 7 7 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 4 4 7 7 7 7 9 9 9 9 9 9 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 10 6 10 12 13 14 12 13 14 6 11 7 8 7 8 3 10 3 10 4 11 4 11 0.01 179.9564 -0.006 179.9954 -179.9481 0.0532 -60.0313 60.0309 179.9972 119.9078 -120.0301 -0.0637 -0.0103 179.9949 179.9787 -0.0049 -0.052 179.9645 -179.9875 0.0109 -0.0006 179.9978 179.9934 -0.0124 0.0071 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1993 LenP2D= 7517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.76D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01120 0.01642 0.01652 0.02004 0.02115 0.02187 0.02251 0.02326 0.07709 0.07716 0.10036 0.13579 0.15997 0.16002 0.16116 0.16231 0.20286 0.23791 0.24966 0.24991 0.26887 0.31628 0.34419 0.34481 0.34525 0.35559 0.35947 0.36519 0.40377 0.43278 0.43849 0.51149 0.52809 0.57219 0.75472 0.78829 RFO step: Lambda=-1.66009928D-05 EMin= 1.12025400D-02 1 2 3 0.00141318 0.00000175 0.00000000 0.00000115 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.44733 2.45166 2.65274 2.59099 2.77066 2.57292 2.72334 2.66109 2.69783 2.05236 2.05403 2.08244 2.08243 2.08010 1.96801 2.07114 2.24403 1.82296 2.17105 2.05507 2.05706 2.19542 2.22628 1.86148 1.84254 2.16737 2.27327 1.92978 2.11254 2.24087 1.91495 1.91490 1.90823 1.90058 1.91257 1.91258 -0.00001 3.14148 -0.00006 -3.14154 -3.14153 0.00017 -1.04426 1.04307 3.14098 2.09721 -2.09865 -0.00073 0.00008 3.14157 -3.14019 0.00138 -0.00155 3.14003 -3.14150 -0.00002 0.00011 3.14158 3.14149 0.00001 -0.00012 3.14159 -0.00076 -0.00051 0.00116 -0.00056 -0.00007 -0.00054 -0.00098 0.00009 0.00042 0.00013 0.00003 -0.00001 -0.00001 -0.00013 0.00023 -0.00048 0.00025 -0.00040 0.00057 -0.00037 -0.00020 -0.00012 0.00014 -0.00002 -0.00006 0.00013 -0.00007 0.00025 -0.00027 0.00002 0.00012 0.00012 -0.00004 -0.00006 -0.00007 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00015 -0.00015 0.00015 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00056 0.00417 -0.00219 -0.00040 -0.00091 -0.00242 -0.00016 0.00005 0.00036 0.00012 -0.00013 -0.00013 -0.00043 0.00034 -0.00267 0.00234 -0.00173 0.00211 -0.00122 -0.00088 -0.00031 0.00048 -0.00017 0.00038 0.00138 -0.00177 0.00118 -0.00112 -0.00006 0.00054 0.00053 -0.00007 -0.00004 -0.00049 -0.00048 0.00004 0.00007 0.00006 -0.00006 0.00003 -0.00009 -0.00033 0.00029 -0.00002 -0.00029 0.00032 0.00001 -0.00013 0.00001 -0.00138 -0.00134 0.00147 0.00151 -0.00010 0.00002 -0.00014 -0.00001 0.00014 -0.00001 0.00017 0.00002 -0.00096 -0.00056 0.00417 -0.00219 -0.00040 -0.00091 -0.00242 -0.00016 0.00005 0.00036 0.00012 -0.00013 -0.00013 -0.00043 0.00034 -0.00267 0.00234 -0.00173 0.00211 -0.00122 -0.00088 -0.00031 0.00048 -0.00017 0.00038 0.00138 -0.00177 0.00118 -0.00112 -0.00006 0.00054 0.00053 -0.00007 -0.00004 -0.00049 -0.00048 0.00004 0.00007 0.00006 -0.00006 0.00003 -0.00009 -0.00033 0.00029 -0.00002 -0.00030 0.00032 0.00001 -0.00013 0.00001 -0.00138 -0.00134 0.00147 0.00151 -0.00010 0.00002 -0.00014 -0.00001 0.00014 -0.00001 0.00017 0.00002 2.44637 2.45109 2.65690 2.58880 2.77026 2.57202 2.72093 2.66092 2.69787 2.05272 2.05415 2.08231 2.08230 2.07967 1.96835 2.06847 2.24637 1.82123 2.17316 2.05385 2.05618 2.19511 2.22676 1.86131 1.84292 2.16876 2.27150 1.93096 2.11141 2.24081 1.91549 1.91543 1.90816 1.90054 1.91209 1.91209 0.00003 3.14155 0.00000 3.14158 -3.14151 0.00008 -1.04459 1.04336 3.14096 2.09691 -2.09833 -0.00072 -0.00005 3.14157 -3.14158 0.00004 -0.00008 3.14153 3.14158 0.00000 -0.00003 3.14157 -3.14156 0.00000 0.00005 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001158 0.000292 0.005574 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.300634e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 5 6 6 7 8 9 9 9 5 5 4 7 9 8 6 7 8 10 11 12 13 14 1.2951 1.2974 1.4038 1.3711 1.4662 1.3615 1.4411 1.4082 1.4276 1.0861 1.0869 1.102 1.102 1.1007 -DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 1 1 2 5 5 7 3 3 6 4 4 6 3 3 3 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 9 9 8 2 6 6 7 8 8 6 10 10 6 11 11 12 13 14 13 14 14 112.7589 118.6677 128.5734 104.448 124.3918 117.7469 117.861 125.7885 127.5565 106.655 105.5698 124.1814 130.2488 110.5682 121.0395 128.3923 109.7184 109.7156 109.3335 108.895 109.5825 109.5825 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 1 1 2 2 5 5 8 8 5 5 7 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 4 4 7 7 7 7 9 9 9 9 9 9 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 6 10 6 10 12 13 14 12 13 14 6 11 7 8 7 8 3 10 3 10 4 11 4 -0.0006 179.9933 -0.0035 180.0028 -179.9967 0.0096 -59.8317 59.7636 179.9651 120.1611 -120.2436 -0.0421 0.0046 179.9985 -179.9199 0.0793 -0.089 179.9103 180.0054 -0.0014 0.006 179.9992 -180.0062 0.0005 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.199595 0.000000 4.464351 4.137039 0.000000 4.215739 4.567036 1.344035 0.000000 1.262324 1.262641 3.549679 3.645017 0.000000 2.302590 2.302556 2.184307 2.284272 1.403015 0.000000 3.591904 2.831287 1.363898 2.268897 2.474630 1.373560 0.000000 2.917783 3.646007 2.098963 1.335855 2.541691 1.407602 2.198811 0.000000 5.889362 5.326679 1.443206 2.411442 4.910509 3.592099 2.505919 3.479720 0.000000 4.185789 2.823682 2.141856 3.279555 2.946687 2.249037 1.082021 3.271102 2.801593 0.000000 2.893412 4.219951 3.123060 2.080995 2.986421 2.248742 3.258267 1.080996 4.434842 4.316137 0.000000 6.381801 5.956840 2.066421 2.692970 5.475510 4.143299 3.187364 3.849780 1.092903 3.534636 4.702839 0.000000 6.382633 5.958094 2.066397 2.692955 5.476435 4.144085 3.188001 3.850229 1.092867 3.535317 4.703258 1.797301 0.000000 6.202588 5.243443 2.081386 3.309876 5.088421 3.926386 2.619140 4.170860 1.092796 2.462947 5.204446 1.790132 1.790055 0.000000 4.5761152 1.0787706 0.8779128 -9.97722 -9.97281 -9.96408 -9.95326 -1.13839 -1.03309 -0.96634 -0.82319 -0.79923 -0.71908 -0.65533 -0.56637 -0.55587 -0.50823 -0.49227 -0.47435 -0.46776 -0.44884 -0.42566 -0.40922 -0.38761 -0.38666 -0.28001 -0.27025 -0.26712 -0.26124 -0.25715 -0.23127 -0.12721 -0.05437 0.01787 0.04725 0.07242 0.08866 0.11255 0.12497 0.13070 0.13778 0.15030 0.15482 0.17491 0.19674 0.20722 0.24345 0.26432 0.27016 0.27884 0.28757 0.30948 0.31444 0.33836 0.38348 0.38741 0.41517 0.43456 0.49304 0.50287 0.50822 0.52586 0.53655 0.53967 0.56972 0.59226 0.60373 0.63140 0.67954 0.68949 0.73635 0.75162 0.78416 0.81228 0.83657 0.87827 0.90640 0.96919 0.98549 1.04481 1.04989 1.08056 1.13597 1.16426 1.33300 1.35722 1.39837 1.54924 1.77789 22.28349 22.50159 22.54591 22.65574 31.33341 31.36082 31.47264 41.46157 41.57765 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 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 -18.79237 -18.79216 -14.21840 -14.11620 -14.05420 -9.97722 -9.97281 -9.96408 -9.95326 -1.13839 -1.03309 -0.96634 -0.82319 -0.79923 -0.71908 -0.65533 -0.56637 -0.55587 -0.50823 -0.49227 -0.47435 -0.46776 -0.44884 -0.42566 -0.40922 -0.38761 -0.38666 -0.28001 -0.27025 -0.26712 -0.26124 -0.25715 -0.23127 -0.12721 -0.05437 0.01787 0.04725 0.07242 0.08866 0.11255 0.12497 0.13070 0.13778 0.15030 0.15482 0.17491 0.19674 0.20722 0.24345 0.26432 0.27016 0.27884 0.28757 0.30948 0.31444 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-0.28281 -0.36575 0.00033 -0.78080 0.22104 -0.43540 0.00639 0.78130 0.12798 0.09034 0.00027 0.47347 0.00069 -0.11365 -0.62635 0.00165 -0.61325 -0.00007 0.12148 -0.37076 0.46411 -1.14296 0.22301 -1.07151 0.02858 0.25601 -0.01248 1.65382 -1.58020 -0.53682 -0.33361 0.13566 0.31091 0.12977 -0.06707 -0.06435 -0.00903 -0.13270 -0.05505 -0.03833 0.00464 0.05141 -0.00367 0.00178 0.00498 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13270 0.85887 0.98684 0.92597 1.18433 1.08462 1.04245 0.34347 0.28269 0.36416 1.13269 0.85888 0.98570 0.92441 1.31945 0.94501 1.05034 0.42091 0.20818 0.36870 1.15924 0.83101 0.85043 0.62495 1.01467 0.94911 1.11617 0.08423 0.02838 0.38837 1.15998 0.83008 0.90982 0.80230 1.07230 0.88100 0.90925 0.13716 0.00937 0.28613 1.15952 0.83055 0.89795 0.57619 1.01612 0.96600 0.98763 0.16467 0.03855 0.30141 1.17414 0.81418 0.76534 0.26151 0.82414 0.94093 0.91353 -0.05207 -0.14793 0.23841 1.17430 0.81426 0.76342 0.46741 0.83192 0.97416 0.82127 0.05858 0.14880 0.19893 1.17431 0.81418 0.77046 0.49706 0.85360 0.97609 0.80373 0.13394 0.15365 0.20706 1.17419 0.81439 0.74266 0.67867 0.79570 0.94152 0.98432 0.07212 0.16802 0.21299 0.50758 0.18678 0.51092 0.19085 0.51136 0.22660 0.51137 0.22657 0.51315 0.25798 5.7599 1.8164 -0.0002 6.0395 -57.0906 -51.4797 -50.8756 8.1734 0.0018 -0.0027 -3.9420 1.6690 2.2730 8.1734 0.0018 -0.0027 47.8224 -2.8571 0.0010 2.3568 13.6977 -0.0024 -5.7178 -0.9808 -0.0035 0.0047 -1170.1869 -291.7183 -53.4207 23.1077 -0.0049 13.5288 -0.0147 0.0075 0.0054 -276.6045 -188.7513 -65.7041 -0.0004 -0.0052 -5.9028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.293130 0.000000 4.533206 4.184982 0.000000 4.236497 4.619973 1.403768 0.000000 1.295070 1.297362 3.613600 3.687239 0.000000 2.343481 2.346808 2.213450 2.292960 1.441132 0.000000 3.668782 2.870930 1.371093 2.310760 2.536413 1.408186 0.000000 2.914310 3.702048 2.185879 1.361532 2.573544 1.427628 2.274529 0.000000 5.989605 5.418835 1.466169 2.468792 5.012974 3.654694 2.556639 3.573876 0.000000 4.237980 2.811977 2.175456 3.343814 2.972186 2.266892 1.086061 3.342313 2.906025 0.000000 2.847130 4.260540 3.226496 2.135742 2.995224 2.268697 3.335553 1.086946 4.546287 4.382675 0.000000 6.491851 6.066098 2.110515 2.759732 5.592211 4.219551 3.254864 3.952675 1.101980 3.653051 4.826607 0.000000 6.492388 6.067081 2.110475 2.759209 5.592457 4.219697 3.255250 3.952452 1.101974 3.653695 4.826251 1.793100 0.000000 6.339013 5.360012 2.104727 3.380030 5.219340 4.015123 2.685693 4.285957 1.100740 2.594642 5.330820 1.799747 1.799743 0.000000 4.3296377 1.0485545 0.8487176 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1988 LenP2D= 7468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.97D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.190228828512 -469.278188147262 -0.087959318751 -469.399220555366 -0.121032408104 -468.852956860195 0.546263695171 -469.361541399580 -0.508584539386 -469.432527293080 -0.070985893500 -469.434302501757 -0.001775208676 -469.434469003328 -0.000166501572 -469.434481834747 -0.000012831419 -469.434483206104 -0.000001371357 -469.434451585402 0.000031620702 -469.434450923815 0.000000661587 -469.434451690292 -0.000000766477 -469.434451672385 0.000000017907 -469.434451696712 -0.000000024327 -469.434451697114 -0.000000000402 -469.434451697137 -0.000000000022 -469.434451697145 -0.000000000009 -469.434451697 18 4.682328195169e+02 -1.971202740570e+03 5.970601784326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26612254e+00 7.14615598e-01 -9.03804229e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.017326987 -0.041139066 -0.000026791 -0.003314141 0.046075692 -0.000013034 0.007918008 0.041213630 0.000019718 0.008534811 -0.026730723 -0.000004844 -0.006358276 -0.003123083 0.000064872 0.004646263 -0.008717977 -0.000037041 0.016523261 0.029783228 -0.000012940 -0.022607407 -0.041603795 0.000017487 0.005290861 0.001139460 -0.000004597 -0.003079843 0.002420374 0.000001387 -0.005311357 -0.003086342 0.000000406 0.007005152 -0.000452096 0.003029150 0.007020926 -0.000468160 -0.003034904 0.001058728 0.004688859 0.000001130 0.046075692 0.015771957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.446007745790 -469.446007820881 -0.000000075090 -469.445958449141 0.000049371740 -469.445957581459 0.000000867682 -469.445958533094 -0.000000951635 -469.445958556808 -0.000000023714 -469.445958587281 -0.000000030473 -469.445958587880 -0.000000000600 -469.445958588097 -0.000000000216 -469.445958588102 -0.000000000005 -469.445958588107 -0.000000000005 -469.445958588 11 4.675180194658e+02 -1.953651448414e+03 5.888570930292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -18.797906 -18.797019 -14.214398 -14.118295 -14.056831 -9.983792 -9.977213 -9.969516 -9.959958 -1.106477 -1.002405 -0.950179 -0.813614 -0.780329 -0.708383 -0.645028 -0.559957 -0.553359 -0.508220 -0.473963 -0.470362 -0.453868 -0.446671 -0.429581 -0.406359 -0.388520 -0.379866 -0.277636 -0.269653 -0.262824 -0.259367 -0.252235 -0.235750 -0.133473 -0.063617 0.007464 0.040367 0.062246 0.071648 0.088485 0.109190 0.119753 0.134103 0.135328 0.143986 0.173164 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13278 0.85882 0.99177 0.93379 1.20118 1.03681 1.04330 0.36399 0.27777 0.37353 1.13277 0.85883 0.99081 0.93277 1.32505 0.90870 1.04927 0.43494 0.21147 0.37792 1.15932 0.83100 0.84851 0.66072 0.99910 0.93083 1.10827 0.08266 0.06246 0.39304 1.16012 0.82998 0.91580 0.82764 1.05947 0.84244 0.90558 0.15220 0.03144 0.30048 1.15964 0.83051 0.89468 0.62979 0.99780 0.94908 0.97129 0.16539 0.03851 0.30880 1.17427 0.81421 0.76523 0.31969 0.80119 0.92065 0.90315 -0.05921 -0.14338 0.24768 1.17435 0.81430 0.76464 0.47650 0.82245 0.97001 0.80883 0.05225 0.13495 0.20318 1.17438 0.81420 0.77168 0.51111 0.84598 0.96584 0.78934 0.11433 0.13506 0.21283 1.17424 0.81442 0.74096 0.68994 0.78049 0.93868 0.97965 0.07426 0.17272 0.21545 0.50450 0.18750 0.50573 0.19678 0.50745 0.22906 0.50745 0.22905 0.50947 0.25971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.213728 -0.222521 -0.075909 -0.025137 0.054514 0.256521 -0.221467 -0.334761 -0.580811 0.308005 0.297490 0.263487 0.263497 0.230819 0.00000 2.28582700e+00 7.27267886e-01 -1.03150153e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8100 1.8485 -0.0026 6.0970 -56.5726 -51.0220 -51.4295 8.5082 0.0066 -0.0002 -3.5646 1.9860 1.5785 8.5082 0.0066 -0.0002 54.3772 -2.6362 -0.0034 2.8254 15.0028 -0.0177 -5.2795 -0.8388 -0.0071 0.0041 -1188.7456 -302.4427 -54.4501 22.3681 0.0324 10.0078 -0.0026 -0.0004 0.0097 -285.2829 -195.4460 -68.5514 0.0123 -0.0108 -7.4470 0 -469.4459586 3.865E-9 5.117E-4 -2.6501785,1.476569,1.1736095,6.3256541,0.0048879,-0.0001669 C01 [X(C4H5N3O2)] 2.285827 0.7272679 -0.0010315 @ 0.000758619 0.000381311 -0.000137488 0.000462501 -0.000378183 -0.000137651 -0.000866063 0.001749385 0.000000547 -0.000206862 -0.001629377 0.000016533 -0.000233282 0.000006844 0.000392812 -0.001357312 0.000217885 -0.000088727 0.000666269 -0.000247889 -0.000024774 0.000698658 0.000208087 -0.000029609 -0.000067453 -0.000376016 0.000004670 -0.000104637 0.000119743 0.000002697 0.000117223 -0.000078851 0.000001592 0.000053857 0.000082167 -0.000012124 0.000051844 0.000080743 0.000011398 0.000026639 -0.000135847 0.000000125 122.0617 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000019895 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24698.inp" -scrdir="/scratch/" chk=000019895-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 000019895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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| 0.001725 0.000507 0.005909 0.001852 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.656508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.8304189238 100 236 100 33 33 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.293129 0.000000 4.533205 4.184982 0.000000 4.236497 4.619973 1.403768 0.000000 1.295069 1.297362 3.613600 3.687239 0.000000 2.343481 2.346808 2.213450 2.292960 1.441132 0.000000 3.668782 2.870930 1.371093 2.310760 2.536414 1.408186 0.000000 2.914310 3.702048 2.185879 1.361532 2.573544 1.427627 2.274529 0.000000 5.989605 5.418835 1.466169 2.468792 5.012973 3.654694 2.556639 3.573875 0.000000 4.237980 2.811977 2.175457 3.343814 2.972186 2.266893 1.086061 3.342313 2.906025 0.000000 2.847130 4.260539 3.226496 2.135741 2.995224 2.268696 3.335553 1.086947 4.546287 4.382675 0.000000 6.491851 6.066098 2.110515 2.759732 5.592211 4.219551 3.254863 3.952674 1.101980 3.653051 4.826607 0.000000 6.492387 6.067081 2.110474 2.759209 5.592456 4.219697 3.255249 3.952452 1.101974 3.653695 4.826251 1.793100 0.000000 6.339013 5.360012 2.104728 3.380031 5.219340 4.015123 2.685692 4.285957 1.100740 2.594642 5.330820 1.799748 1.799742 0.000000 C4H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;s3;s1s2;s5;s3s6;s4s6;s3;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 4.3296390 1.0485546 0.8487177 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= 2080 NPrTT= 10935 LenC2= 1988 LenP2D= 7468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.97D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.193214120056 -469.281832365996 -0.088618245940 -469.409084207634 -0.127251841638 -468.796705440644 0.612378766990 -469.363453281134 -0.566747840489 -469.443048333921 -0.079595052787 -469.445714087720 -0.002665753800 -469.445973304435 -0.000259216715 -469.445988981809 -0.000015677374 -469.445993814032 -0.000004832223 -469.445959281928 0.000034532105 -469.445958053384 0.000001228543 -469.445959372559 -0.000001319174 -469.445959381627 -0.000000009068 -469.445959393956 -0.000000012329 -469.445959394876 -0.000000000920 -469.445959394887 -0.000000000011 -469.445959394891 -0.000000000005 -469.445959395 18 4.675180092716e+02 -1.953651473009e+03 5.888570854182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13716370. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.74D+02 1.16D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 4.13D+02 6.03D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 9.61D-01 1.27D-01. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 1.06D-03 4.07D-03. 34 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 1.35D-07 5.57D-05. 8 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 6.17D-12 4.91D-07. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 1.29D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 212 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.831 1.637 78.083 0.004 0.004 33.168 210.371 8.281 214.597 0.022 0.014 48.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT251S 2017-04-27T05:32:08.000+02:00 -18.79791 -18.79702 -14.21440 -14.11829 -14.05683 -9.98379 -9.97722 -9.96951 -9.95996 -1.10648 -1.00240 -0.95018 -0.81362 -0.78033 -0.70838 -0.64503 -0.55996 -0.55336 -0.50822 -0.47396 -0.47036 -0.45387 -0.44667 -0.42958 -0.40636 -0.38852 -0.37986 -0.27764 -0.26965 -0.26283 -0.25937 -0.25224 -0.23575 -0.13347 -0.06362 0.00746 0.04037 0.06224 0.07165 0.08848 0.10919 0.11974 0.13410 0.13533 0.14399 0.17317 0.19045 0.19623 0.21987 0.26137 0.26785 0.27222 0.27266 0.29952 0.31599 0.33235 0.37960 0.38738 0.40200 0.42000 0.46192 0.49923 0.50711 0.52075 0.52423 0.53977 0.55757 0.59076 0.59347 0.62850 0.67479 0.67636 0.73479 0.74499 0.78457 0.81111 0.83358 0.87382 0.89976 0.96734 0.97538 1.03040 1.05255 1.08028 1.12216 1.15859 1.32922 1.36306 1.39535 1.53886 1.74032 22.27921 22.49141 22.53796 22.62642 31.33308 31.36986 31.45002 41.44881 41.55269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.213724 -0.222492 -0.075886 -0.025140 0.054501 0.256546 -0.221555 -0.334781 -0.580778 0.308038 0.297489 0.263482 0.263493 0.230806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.213724 -0.222492 -0.075886 -0.025140 0.054501 0.256546 0.086483 -0.037291 0.177004 0.00000 -2.31646414e+00 -6.22702836e-01 -1.03094971e-03 1.04830791e+02 1.63683406e+00 7.80827907e+01 3.94004867e-03 3.56965299e-03 3.31684977e+01 -5.0007 0.0007 0.0009 0.0009 9.5926 11.4416 48.7918 82.8980 156.5889 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 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 48.5283 82.8532 156.5756 172.9777 269.4791 349.0664 401.1957 523.9432 587.7333 628.8133 681.4797 707.1842 751.5669 832.2230 870.5397 917.8805 981.4340 1047.4300 1102.8946 1126.1146 1167.8680 1217.9257 1253.9085 1340.6618 1355.5875 1417.0524 1420.6822 1454.5238 1457.0072 1496.2771 1518.7633 3014.5298 3111.2271 3131.8060 3251.5911 3257.6674 1.0960 6.7501 4.0964 5.8280 4.9073 3.6928 7.8433 6.1909 3.5868 6.3725 5.2606 5.0789 9.1430 1.3761 1.4446 4.2493 5.5336 1.7237 1.9568 1.3273 1.4463 8.3486 2.6263 10.1187 8.4649 2.1602 5.0531 1.6430 1.0404 1.2759 4.7147 1.0332 1.1026 1.1026 1.0986 1.1019 0.0015 0.0273 0.0592 0.1027 0.2100 0.2651 0.7438 1.0013 0.7300 1.4846 1.4394 1.4965 3.0428 0.5616 0.6450 2.1093 3.1404 1.1142 1.4024 0.9917 1.1622 7.2963 2.4329 10.7156 9.1649 2.5558 6.0090 2.0480 1.3012 1.6831 6.4074 5.5318 6.2885 6.3716 6.8438 6.8897 0.1719 0.8897 0.6142 2.0503 10.7984 4.2148 2.5269 3.5650 6.1372 0.0617 1.1873 29.6322 28.0620 9.3413 39.0919 3.6370 20.2166 23.9709 5.7377 2.5602 5.6470 196.1828 67.7951 99.2790 67.3208 7.4641 26.6301 12.9519 18.0291 11.5519 114.7636 24.5251 10.5485 6.9317 6.2252 4.5952 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 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