Gaussian 09 GINC-KIMIK2030 CBGUSER 000247757 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32751.inp" -scrdir="/scratch/" chk=000247757.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247757 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 10 29 11 30 14 31 17 32 17 7 8 9 10 18 19 11 20 21 12 13 22 23 24 25 14 26 16 27 15 16 17 28 1.4352 0.9789 1.4346 0.979 1.3504 1.0332 1.3744 0.9973 1.2292 1.4835 1.4834 1.3816 1.5378 1.1154 1.1219 1.5383 1.1149 1.1223 1.4138 1.4375 1.1085 1.1042 1.1087 1.1041 1.3962 1.0868 1.3752 1.087 1.4248 1.4161 1.4392 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 11 14 17 7 7 8 6 6 6 10 10 18 6 6 6 11 11 20 6 6 12 1 1 1 7 7 22 2 2 2 8 8 24 9 9 14 9 9 16 3 3 12 14 14 16 13 13 15 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 31 32 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 12 13 13 7 22 23 22 23 23 8 24 25 24 25 25 14 26 26 16 27 27 12 15 15 16 17 17 15 28 28 5 15 15 110.3396 110.4128 113.0844 111.5372 114.3094 122.5894 123.002 111.6141 110.1678 108.1584 110.3611 110.0304 106.3482 111.2846 110.427 108.3382 110.2776 109.9597 106.4168 120.6003 120.4036 118.9933 110.821 102.7994 109.3486 112.6646 111.4733 109.3695 110.93 102.7307 109.2827 112.6501 111.4237 109.458 119.4463 122.0564 118.4969 120.4443 119.6265 119.9291 115.6693 122.366 121.9646 117.5597 119.6146 122.8256 121.5908 120.5182 117.891 118.3512 114.7798 126.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 29 29 29 30 30 30 31 31 32 32 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 3 3 12 12 14 14 17 17 14 14 16 16 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 14 14 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 7 22 23 8 24 25 12 15 5 15 10 18 19 10 18 19 11 20 21 11 20 21 12 13 12 13 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 26 14 26 16 27 16 27 3 15 3 15 15 28 15 28 16 17 16 17 13 28 13 28 4 5 4 5 66.7323 -172.6599 -56.5404 65.6277 -173.768 -57.6099 -179.9156 -0.0337 -0.0045 179.9919 -75.2822 161.7462 45.8948 101.193 -21.7785 -137.63 -74.4283 162.7527 46.5742 109.1129 -13.7062 -129.8846 0.1516 179.5364 176.321 -4.2942 81.0142 -33.5463 -156.9469 -156.1245 89.315 -34.0856 -39.0683 -153.6287 82.9706 82.2471 -32.288 -155.7564 -154.8481 90.6168 -32.8516 -37.8004 -152.3355 84.1961 179.03 -0.7767 -0.3634 179.8299 -179.1188 0.9137 0.2758 -179.6917 -179.8843 0.2334 -0.0706 -179.953 -0.0478 179.9351 179.9196 -0.0975 -179.8799 0.082 -0.0054 179.9565 -0.0881 179.9286 179.9514 -0.0319 179.9176 -0.0863 -0.1226 179.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7740 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00265 0.00446 0.00647 0.00900 0.00978 0.01231 0.01599 0.01731 0.01771 0.01845 0.01909 0.01957 0.01970 0.02029 0.02031 0.02066 0.02157 0.02169 0.02212 0.03865 0.04391 0.04779 0.05085 0.05207 0.05359 0.05686 0.05922 0.08077 0.09492 0.09654 0.11653 0.11716 0.13009 0.13160 0.13532 0.13940 0.14889 0.15786 0.16000 0.16002 0.16063 0.16299 0.17828 0.20725 0.21980 0.22061 0.22218 0.22413 0.23554 0.23633 0.24301 0.24918 0.25008 0.25080 0.25843 0.28699 0.29629 0.31225 0.31304 0.31645 0.32160 0.32695 0.32777 0.32808 0.33232 0.33249 0.34142 0.34157 0.34670 0.34970 0.35215 0.36211 0.38980 0.40161 0.40311 0.40341 0.41011 0.42178 0.43659 0.45000 0.48084 0.48517 0.49563 0.51008 0.51437 0.51610 0.55238 0.70090 0.82325 RFO step: Lambda=-6.07682102D-07. 1 2 3 0.00179847 0.00000186 0.00000000 0.00000133 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79104 1.87218 2.78844 1.87231 2.60957 1.93299 2.63737 1.87892 2.42787 2.78753 2.78766 2.63725 2.91861 2.08823 2.08994 2.91848 2.08814 2.09004 2.69669 2.73030 2.08150 2.09968 2.08190 2.10073 2.65737 2.06275 2.63354 2.06433 2.72553 2.69129 2.73749 2.06774 1.89704 1.89748 1.88296 1.89023 2.04351 2.11582 2.12372 1.98908 1.90323 1.88199 1.91010 1.92139 1.85295 1.99209 1.90638 1.87881 1.90858 1.92236 1.85013 2.11425 2.10989 2.05904 1.95656 1.83020 1.93394 1.92886 1.91408 1.89812 1.96066 1.82808 1.93335 1.92864 1.91216 1.89884 2.11433 2.13599 2.03246 2.10547 2.10611 2.07122 2.05700 2.12056 2.10555 2.05710 2.07313 2.15295 2.12486 2.09581 2.06243 2.08944 2.02101 2.17273 1.33528 -2.85452 -0.80945 1.30650 -2.88267 -0.83824 -3.13427 -0.00536 0.00077 -3.14152 -1.52651 2.61686 0.61211 1.59758 -0.54223 -2.54698 -1.53591 2.60497 0.60361 1.62327 -0.51903 -2.52040 -0.16099 2.97673 2.96229 -0.18317 1.23344 -0.80139 -2.89382 -2.91369 1.33466 -0.75778 -0.88344 -2.91827 1.27248 1.23002 -0.80457 -2.89654 -2.91206 1.33653 -0.75543 -0.88555 -2.92015 1.27107 3.13293 -0.04030 -0.00490 3.10506 -3.13802 -0.02663 -0.00018 3.11121 3.13622 0.00720 0.02447 -3.10456 0.00300 3.13070 -3.10898 0.01872 -3.13283 0.00888 -0.00427 3.13744 -0.00081 -3.12876 3.14066 0.01271 3.13764 -0.00469 -0.00383 3.13703 -0.00001 0.00001 0.00002 0.00002 0.00014 0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00003 -0.00016 0.00003 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00010 0.00000 -0.00001 -0.00002 -0.00011 -0.00003 -0.00018 0.00001 -0.00003 -0.00004 0.00001 -0.00006 0.00000 -0.00013 0.00012 -0.00011 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00013 0.00016 -0.00004 -0.00006 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00008 -0.00003 -0.00004 0.00007 0.00000 -0.00002 0.00002 -0.00006 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00008 0.00007 0.00015 0.00006 0.00030 -0.00005 0.00012 0.00005 0.00018 0.00008 0.00004 -0.00039 0.00029 0.00001 0.00003 0.00029 -0.00008 0.00009 -0.00005 -0.00015 0.00001 -0.00002 0.00002 -0.00006 -0.00009 0.00006 0.00007 0.00005 -0.00006 -0.00004 -0.00020 0.00001 -0.00026 -0.00030 0.00004 -0.00028 0.00000 -0.00005 0.00004 -0.00004 -0.00005 0.00006 -0.00010 -0.00009 0.00024 0.00005 -0.00009 0.00022 -0.00023 -0.00015 0.00023 -0.00007 0.00002 0.00005 -0.00008 0.00001 -0.00018 -0.00002 0.00027 -0.00001 -0.00004 0.00009 -0.00020 -0.00004 0.00021 -0.00003 -0.00003 0.00010 -0.00007 -0.00004 0.00014 -0.00010 0.00000 -0.00006 0.00006 -0.00006 -0.00008 0.00014 0.00002 -0.00009 0.00007 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-0.00030 -0.00014 -0.00049 -0.00023 -0.00006 -0.00042 -0.00015 0.00001 -0.00034 -0.00048 -0.00031 0.00057 0.00074 0.00050 0.00032 -0.00055 -0.00073 -0.00001 -0.00017 -0.00017 -0.00034 0.00013 0.00015 0.00029 0.00030 -0.00043 -0.00014 -0.00025 0.00003 0.00027 0.00026 -0.00003 -0.00004 -0.00097 0.00025 -0.00067 0.00055 2.79113 1.87227 2.78867 1.87240 2.61009 1.93294 2.63762 1.87906 2.42815 2.78757 2.78757 2.63668 2.91897 2.08836 2.08983 2.91887 2.08803 2.09007 2.69677 2.73029 2.08149 2.09957 2.08192 2.10059 2.65708 2.06277 2.63362 2.06428 2.72535 2.69118 2.73696 2.06777 1.89664 1.89698 1.88276 1.88961 2.04322 2.11542 2.12440 1.98833 1.90339 1.88197 1.91049 1.92120 1.85345 1.99181 1.90665 1.87902 1.90847 1.92205 1.85039 2.11375 2.11064 2.05878 1.95616 1.83007 1.93393 1.92878 1.91455 1.89826 1.96049 1.82812 1.93307 1.92847 1.91256 1.89900 2.11433 2.13615 2.03231 2.10558 2.10654 2.07067 2.05686 2.12036 2.10590 2.05681 2.07319 2.15318 2.12495 2.09558 2.06258 2.08900 2.02137 2.17281 1.33218 -2.85802 -0.81287 1.30386 -2.88558 -0.84108 -3.13476 -0.00568 0.00015 -3.14098 -1.52596 2.61732 0.61191 1.59739 -0.54251 -2.54793 -1.53708 2.60394 0.60202 1.62286 -0.51931 -2.52123 -0.15950 2.97713 2.96299 -0.18356 1.23182 -0.80254 -2.89540 -2.91535 1.33348 -0.75938 -0.88437 -2.91873 1.27159 1.22972 -0.80471 -2.89703 -2.91229 1.33647 -0.75585 -0.88571 -2.92014 1.27073 3.13245 -0.04061 -0.00433 3.10580 -3.13752 -0.02631 -0.00073 3.11048 3.13622 0.00703 0.02430 -3.10489 0.00314 3.13085 -3.10869 0.01902 -3.13326 0.00874 -0.00453 3.13747 -0.00054 -3.12850 3.14063 0.01267 3.13667 -0.00444 -0.00449 3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000042 0.007903 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.937576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 10 29 11 30 14 31 17 32 17 7 8 9 10 18 19 11 20 21 12 13 22 23 24 25 14 26 16 27 15 16 17 28 1.477 0.9907 1.4756 0.9908 1.3809 1.0229 1.3956 0.9943 1.2848 1.4751 1.4752 1.3956 1.5445 1.105 1.1059 1.5444 1.105 1.106 1.427 1.4448 1.1015 1.1111 1.1017 1.1117 1.4062 1.0916 1.3936 1.0924 1.4423 1.4242 1.4486 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 11 14 17 7 7 8 6 6 6 10 10 18 6 6 6 11 11 20 6 6 12 1 1 1 7 7 22 2 2 2 8 8 24 9 9 14 9 9 16 3 3 12 14 14 16 13 13 15 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 30 31 32 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 12 13 13 7 22 23 22 23 23 8 24 25 24 25 25 14 26 26 16 27 27 12 15 15 16 17 17 15 28 28 5 15 15 108.6924 108.7176 107.8857 108.302 117.0845 121.2274 121.6803 113.9661 109.0472 107.8298 109.4409 110.0876 106.1665 114.1382 109.2277 107.6479 109.3535 110.1429 106.0045 121.1378 120.8877 117.9741 112.1024 104.8628 110.8066 110.5154 109.6687 108.7544 112.3373 104.7414 110.7729 110.5027 109.5584 108.7955 121.142 122.3832 116.4517 120.6344 120.6711 118.6724 117.8575 121.4993 120.6392 117.8634 118.7818 123.3549 121.7457 120.0812 118.1685 119.7162 115.7953 124.4885 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 29 30 30 30 31 31 32 32 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 3 3 12 12 14 14 17 17 14 14 16 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 11 11 11 14 14 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 7 22 23 8 24 25 12 15 5 15 10 18 19 10 18 19 11 20 21 11 20 21 12 13 12 13 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 26 14 26 16 27 16 27 3 15 3 15 15 28 15 28 16 17 16 17 13 28 13 28 4 5 4 76.5061 -163.5518 -46.3779 74.8571 -165.165 -48.0275 -179.5804 -0.3071 0.0439 -179.9959 -87.4625 149.9353 35.0715 91.5348 -31.0674 -145.9312 -88.0013 149.2539 34.5843 93.0063 -29.7385 -144.408 -9.224 170.5541 169.7269 -10.495 70.6712 -45.916 -165.8038 -166.9424 76.4704 -43.4174 -50.6172 -167.2044 72.9078 70.4751 -46.0987 -165.9593 -166.8486 76.5776 -43.283 -50.7384 -167.3122 72.8272 179.5035 -2.3089 -0.2809 177.9067 -179.7953 -1.526 -0.0103 178.2589 179.6924 0.4126 1.4019 -177.8779 0.1722 179.3758 -178.1312 1.0725 -179.4979 0.509 -0.2447 179.7622 -0.0463 -179.2647 179.9464 0.728 179.7733 -0.2685 -0.2193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.467041 0.000000 7.024083 7.648427 0.000000 9.193227 9.090728 4.228393 0.000000 9.073878 9.364607 2.672313 2.237021 0.000000 3.139219 3.148054 4.753329 6.389268 6.459435 0.000000 2.448179 3.119891 5.037139 7.492669 7.186120 1.483530 0.000000 3.118437 2.449644 6.113789 7.076973 7.531000 1.483442 2.492666 0.000000 4.327336 4.396064 3.627138 5.041185 5.098788 1.381612 2.513497 2.518351 0.000000 1.435227 3.904670 5.687961 8.243159 7.879730 2.499249 1.537765 3.157299 3.442701 0.000000 3.903021 1.434555 6.964640 7.868579 8.371248 2.494692 3.142911 1.538253 3.506131 4.102415 0.000000 4.936535 5.396853 2.325155 4.837169 4.287150 2.428245 2.900545 3.809763 1.413807 3.732915 4.711422 0.000000 5.340492 5.037727 4.146467 4.158673 4.821924 2.446495 3.828312 2.918564 1.437460 4.670703 3.834937 2.456679 0.000000 6.266148 6.659959 1.350412 3.684746 2.892033 3.693672 4.296597 4.944724 2.426715 5.055941 5.831754 1.396175 2.797244 0.000000 7.014489 7.112362 2.431806 2.370271 2.388472 4.227055 5.187560 5.178653 2.845590 5.969740 6.051462 2.466899 2.436582 1.424802 0.000000 6.573229 6.363312 3.687465 2.783473 3.659566 3.698576 4.954782 4.293602 2.441467 5.765693 5.147162 2.820026 1.375202 2.429513 1.416123 0.000000 8.408599 8.522126 2.861033 1.374385 1.229172 5.665749 6.585402 6.591970 4.284230 7.326788 7.431554 3.768110 3.764979 2.475450 1.439165 2.507224 0.000000 3.375337 3.962498 4.318645 7.273350 6.669244 2.141505 1.115418 3.428816 2.647930 2.191455 3.968595 2.482002 4.068585 3.811953 4.914499 4.975069 6.227460 0.000000 2.574977 2.282557 5.936814 8.288088 8.060848 2.120583 1.121889 2.632561 3.311745 2.192073 2.721490 3.821021 4.495513 5.195103 6.028802 5.693851 7.431919 1.790881 0.000000 3.964129 3.371257 6.217973 6.509600 7.259611 2.144316 3.432818 1.114908 2.640637 3.991887 2.190429 4.040009 2.467941 4.943399 4.875838 3.776120 6.215613 4.271039 3.715736 0.000000 2.286866 2.568656 6.737313 7.900612 8.284584 2.123177 2.640410 1.122333 3.280841 2.746465 2.191922 4.441338 3.793785 5.642538 5.971885 5.142390 7.384150 3.722989 2.753794 1.791631 0.000000 1.998395 4.627606 5.371437 7.698168 7.390619 2.627535 2.215224 3.292431 3.254971 1.108507 4.543045 3.527269 4.335327 4.706435 5.520366 5.324068 6.824617 2.766033 3.099661 3.858974 2.871863 0.000000 2.080651 4.638307 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1.395574 2.501610 2.507215 0.000000 1.476952 4.506024 5.441752 8.221842 7.670673 2.532212 1.544463 3.353850 3.390023 0.000000 4.493488 1.475579 7.024269 7.650867 8.256453 2.534678 3.361730 1.544393 3.411149 4.518913 0.000000 4.677182 5.314858 2.387296 4.884327 4.283347 2.458383 2.905369 3.813528 1.427025 3.521980 4.720897 0.000000 5.306986 4.706955 4.213354 4.233368 4.880899 2.470893 3.825666 2.920975 1.444810 4.715808 3.551857 2.461326 0.000000 5.993654 6.508605 1.380924 3.730718 2.877859 3.744534 4.308741 4.970380 2.467677 4.853984 5.790632 1.406217 2.832920 0.000000 6.816111 6.836183 2.463415 2.409529 2.420091 4.274877 5.199209 5.199252 2.879332 5.863976 5.881597 2.474848 2.461492 1.442288 0.000000 6.482699 6.013171 3.733895 2.839771 3.716513 3.740210 4.963261 4.311892 2.466094 5.765046 4.875849 2.824977 1.393609 2.455288 1.424169 0.000000 8.188217 8.225765 2.862783 1.395634 1.284773 5.722750 6.603181 6.623423 4.327207 7.206743 7.254559 3.782492 3.802906 2.488090 1.448616 2.528912 0.000000 3.439110 3.880943 4.484743 7.313154 6.704632 2.112096 1.105041 3.387865 2.632387 2.177745 4.025441 2.570680 4.014869 3.884937 4.937993 4.948954 6.261704 0.000000 2.701535 2.540801 6.094906 8.383266 8.136196 2.097157 1.105950 2.597524 3.324422 2.186734 3.027899 3.900970 4.489817 5.284054 6.091569 5.720403 7.507537 1.767707 0.000000 3.861060 3.439296 6.240586 6.664159 7.324013 2.114419 3.387082 1.104997 2.638629 4.012872 2.176523 4.003252 2.582009 4.956886 4.935528 3.889076 6.292002 4.209231 3.650952 0.000000 2.518823 2.706979 6.829558 8.096291 8.396448 2.094901 2.591763 1.106000 3.320516 3.013405 2.187417 4.467178 3.910723 5.716265 6.083644 5.280079 7.513384 3.646148 2.497901 1.765833 0.000000 2.056511 5.260816 4.789126 7.584195 6.957992 2.710260 2.188842 3.658015 3.158590 1.101482 5.004790 3.075456 4.423302 4.261630 5.276064 5.303016 6.545938 2.632339 3.093631 4.053652 3.465559 0.000000 2.140511 5.110494 5.742044 8.942358 8.151867 3.461858 2.185201 4.353312 4.243696 1.111104 5.365370 4.110695 5.640556 5.385261 6.548684 6.613701 7.830456 2.413203 2.610909 5.089716 3.984533 1.798552 0.000000 5.253216 2.053865 6.588982 6.947807 7.627538 2.714634 3.670623 2.188776 3.189266 5.010100 1.101692 4.441589 3.111641 5.341405 5.304564 4.293004 6.608611 4.072436 3.483739 2.631727 3.094342 5.396786 5.821304 0.000000 5.090057 2.139311 7.926759 8.128194 8.971332 3.463363 4.358406 2.184128 4.263382 5.359464 1.111657 5.643292 4.138829 6.638849 6.565204 5.410334 7.889442 5.100458 3.997044 2.409364 2.609836 5.808942 6.252197 1.799635 0.000000 4.324046 5.495026 2.549522 5.823662 4.890832 2.747186 2.604634 4.205883 2.212790 2.977269 5.157002 1.091563 3.472962 2.129893 3.438386 3.914947 4.617440 2.059590 3.633773 4.584464 4.652842 2.571684 3.320975 5.006840 6.148355 0.000000 5.459918 4.326422 5.305405 4.855558 5.829028 2.730849 4.191928 2.592139 2.211567 5.127667 2.982210 3.460475 1.092397 3.924817 3.437870 2.143910 4.670964 4.573534 4.649207 2.046244 3.618524 4.967576 6.122746 2.584144 3.330186 4.398935 0.000000 7.365697 6.603215 4.621633 2.484093 4.030848 4.628066 5.937575 4.954978 3.459635 6.758618 5.360279 3.919087 2.160569 3.442826 2.167211 1.094203 2.748198 5.977641 6.623064 4.379067 5.947109 6.302274 7.648653 4.719863 5.716971 5.008826 2.466278 0.000000 0.990717 4.325426 7.435656 9.869325 9.565042 3.647219 2.818703 3.686953 4.868724 2.025046 4.619558 5.370581 5.987422 6.735740 7.587181 7.222942 8.983106 3.709810 2.633455 4.404912 2.805687 2.871329 2.325279 5.451581 5.191447 4.954991 6.068827 8.101817 0.000000 4.296237 0.990785 8.306011 9.539653 9.896463 3.632871 3.673601 2.808480 4.869659 4.601771 2.024178 5.971175 5.389493 7.227548 7.591480 6.744732 9.005953 4.397768 2.796892 3.701435 2.621931 5.430673 5.179682 2.872195 2.332971 6.076845 4.951808 7.328871 3.974347 0.000000 7.644429 8.385577 1.022893 3.668131 1.682597 5.665006 6.047033 6.921890 4.421236 6.418236 7.720437 3.232092 4.649752 1.954711 2.462036 3.873506 2.299597 5.457020 7.036050 6.875762 7.635680 5.724627 6.752675 7.204964 8.569499 3.545802 5.720370 4.579700 8.396949 9.126996 0.000000 9.958211 9.720271 4.711957 0.994284 2.351019 7.425730 8.435432 8.132355 6.047303 9.070031 8.634783 5.689756 5.217883 4.435736 3.243767 3.825286 1.951388 8.143658 9.292997 7.649602 9.069799 8.393560 9.744792 7.913356 9.116286 6.562767 5.849088 3.458349 10.770379 10.514514 3.953802 0.000000 0.8439077 0.2212914 0.1889609 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= 192 192 192 192 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7740 LenP2D= 25408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.638699879950 -857.670790745101 -0.032090865151 -857.904212864862 -0.233422119761 -857.872023784601 0.032189080260 -857.964793115936 -0.092769331335 -857.971068858174 -0.006275742237 -857.971353080505 -0.000284222331 -857.971404073179 -0.000050992674 -857.971409913267 -0.000005840088 -857.971361202836 0.000048710431 -857.971360808207 0.000000394629 -857.971361485121 -0.000000676914 -857.971361550995 -0.000000065875 -857.971361571594 -0.000000020598 -857.971361572607 -0.000000001014 -857.971361572688 -0.000000000080 -857.971361572717 -0.000000000029 -857.971361573 17 8.546868043996e+02 -4.460314194993e+03 1.521813697408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64726210e+00 6.04309880e-01 -4.93119742e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019629636 0.004636266 -0.020754096 0.019723256 -0.007026587 0.020747759 -0.031556117 -0.022655228 0.017755441 -0.006419430 0.022641686 -0.018292097 -0.036958029 -0.051093182 0.040635399 0.015619924 -0.000437003 -0.001259472 -0.007589394 0.002206956 0.009279515 -0.006813163 -0.000340746 -0.007910080 0.004101379 0.001685028 -0.000907919 -0.009237185 -0.006749099 0.001004446 -0.008245323 0.007478752 -0.001185304 0.001768875 0.003814252 -0.003136703 0.010064771 0.000276871 -0.000299725 0.002808215 0.003593237 -0.002455216 0.002953209 0.003063028 -0.002357931 -0.012198016 0.006036011 -0.005629406 0.026839692 0.030021266 -0.023800719 0.005012836 0.004274293 -0.007084218 -0.006124820 -0.005438467 -0.004992894 0.004969308 -0.004920815 0.007571470 -0.005394851 0.005938157 0.004676267 -0.003609130 0.000127836 0.008287972 -0.003563260 -0.003636964 0.004121283 -0.003692304 0.000357828 -0.008526133 -0.003076357 0.004247965 -0.004046722 -0.003301632 -0.002708155 0.000759835 -0.002081449 0.003455461 -0.001157887 0.000891644 -0.000649981 0.000631321 0.006555968 0.001214969 0.007022588 0.006161137 -0.001757822 -0.007023665 0.017355169 0.005540179 -0.004317772 0.005405444 -0.003195993 0.002644661 0.051093182 0.012359487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.988466064050 -857.988486691169 -0.000020627119 -857.988484506834 0.000002184335 -857.988487983860 -0.000003477026 -857.988488084727 -0.000000100868 -857.988488100089 -0.000000015361 -857.988488101374 -0.000000001285 -857.988488101566 -0.000000000193 -857.988488101587 -0.000000000021 -857.988488101572 0.000000000015 -857.988488102 10 8.540428093040e+02 -4.437696887286e+03 1.510844079730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807931 -18.776623 -18.775509 -18.771730 -18.763253 -14.036337 -10.033321 -9.973695 -9.963285 -9.959750 -9.957737 -9.944594 -9.942840 -9.915650 -9.915171 -9.904918 -9.898501 -1.013091 -0.961567 -0.942626 -0.940457 -0.924154 -0.880597 -0.775597 -0.712596 -0.708882 -0.675366 -0.663177 -0.610256 -0.594062 -0.567355 -0.549394 -0.539999 -0.499811 -0.478923 -0.472717 -0.451777 -0.446735 -0.434325 -0.427682 -0.419759 -0.414033 -0.402085 -0.397363 -0.387714 -0.382496 -0.378107 -0.364476 -0.350626 -0.344451 -0.339896 -0.334542 -0.329316 -0.308249 -0.295998 -0.292003 -0.288207 -0.270872 -0.264418 -0.239922 -0.234386 -0.233895 -0.198650 -0.178074 -0.075376 -0.030261 0.013525 0.019061 0.024858 0.042452 0.066048 0.075558 0.080499 0.099512 0.104593 0.107140 0.113574 0.119817 0.121060 0.123889 0.136319 0.139896 0.152719 0.156089 0.162710 0.174877 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85949 0.94766 0.91110 0.96658 1.34686 1.11641 0.20670 0.54179 0.40930 1.13238 0.85948 0.94798 0.91049 0.98529 1.33387 1.11076 0.22042 0.52829 0.40629 1.13229 0.85945 0.94620 0.89917 1.08232 1.15385 1.22424 0.25163 0.39859 0.46986 1.13234 0.85940 0.95184 0.89151 1.04256 1.17080 1.23761 0.26122 0.41038 0.47619 1.13249 0.85926 0.96257 0.88247 1.20629 1.09329 1.08721 0.40061 0.33350 0.39254 1.15911 0.83115 0.81038 0.72541 0.94285 1.05997 1.08494 0.02770 0.24596 0.25869 1.17430 0.81420 0.73429 0.64006 0.92377 0.85017 0.87227 0.22376 0.07703 0.13340 1.17430 0.81420 0.73414 0.63924 0.90388 0.86482 0.87751 0.20392 0.09152 0.13808 1.17445 0.81408 0.77126 0.30656 0.83626 0.89740 0.82107 -0.10516 -0.11609 0.08675 1.17444 0.81426 0.74565 0.60482 0.82748 0.90349 0.84547 0.16606 0.10617 0.13697 1.17444 0.81426 0.74569 0.60359 0.84670 0.90066 0.82877 0.17842 0.10621 0.12353 1.17421 0.81409 0.73837 0.54337 0.89840 0.90036 0.87123 0.12482 0.18852 0.25199 1.17428 0.81412 0.74236 0.53326 0.91987 0.88001 0.84706 0.08138 0.15084 0.23353 1.17448 0.81380 0.77381 0.35784 0.92656 0.80586 0.78429 0.02319 0.05370 0.13714 1.17417 0.81405 0.74040 0.43053 0.87604 0.90234 0.88951 -0.04194 -0.04566 0.15102 1.17440 0.81396 0.75299 0.58001 0.93253 0.88354 0.78728 0.06271 0.16060 0.20207 1.17461 0.81386 0.80112 0.22381 0.92221 0.77205 0.75347 0.13019 0.10142 0.15152 0.51249 0.25733 0.51023 0.22714 0.51315 0.26350 0.50967 0.22502 0.51439 0.23480 0.51365 0.28641 0.51453 0.23939 0.51368 0.28919 0.51288 0.23634 0.51785 0.25736 0.51260 0.22380 0.49111 0.17302 0.49106 0.17349 0.44466 0.16876 0.47192 0.14318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.438254 -0.435254 -0.417601 -0.433837 -0.350219 -0.146161 -0.443246 -0.441611 0.513426 -0.324807 -0.322270 -0.505374 -0.376692 0.149330 0.109532 -0.350107 0.155728 0.230186 0.262630 0.223355 0.265316 0.250807 0.199938 0.246083 0.197130 0.250776 0.224791 0.263602 0.335868 0.335451 0.386579 0.384904 0.00000 2.03639584e+00 7.62454520e-01 -4.84411666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1760 1.9380 -1.2313 5.6624 -78.5926 -101.8307 -106.9843 -8.2960 4.7901 -9.8625 17.2099 -6.0281 -11.1818 -8.2960 4.7901 -9.8625 68.7380 7.7147 4.4217 2.8251 36.4738 -22.8050 -20.9739 3.1033 -4.5079 -41.0123 -4050.8578 -1325.6542 -413.7281 -264.9637 133.5568 -24.4693 52.0392 -24.4752 88.0330 -1073.7873 -1010.1109 -306.2944 -100.9174 1.8267 -7.9770 0 -857.9884881 4.555E-9 6.281E-5 12.795176,-4.4817807,-8.3133952,-6.1678767,3.5613455,-7.3325141 C01 [X(C11H15N1O5)] 2.0363958 0.7624545 -0.4844117 @ -0.000023592 -0.000031715 -0.000034948 0.000008700 0.000039171 0.000058451 -0.000088833 -0.000087939 0.000044396 -0.000004210 0.000060979 -0.000021610 -0.000038086 -0.000015587 0.000018360 -0.000111213 0.000045194 -0.000030150 0.000036001 0.000023987 0.000077478 -0.000007963 -0.000108792 -0.000013309 0.000190734 0.000022392 -0.000085066 -0.000012816 -0.000055223 0.000023886 -0.000022052 0.000058643 -0.000078327 -0.000080395 -0.000051361 0.000059281 -0.000016189 -0.000024396 0.000028075 0.000192036 0.000225218 -0.000133143 -0.000177691 -0.000057623 0.000036659 0.000000668 -0.000030242 0.000023754 0.000268238 -0.000016621 -0.000026761 -0.000064709 0.000003013 0.000034428 -0.000008988 -0.000015419 -0.000023667 0.000003025 0.000004542 -0.000003241 0.000021597 0.000010114 0.000005436 0.000006359 0.000016590 -0.000016383 0.000006102 0.000008628 -0.000039303 -0.000007038 -0.000020722 0.000015569 0.000022719 -0.000015580 0.000048420 0.000000159 0.000010266 0.000009482 -0.000049064 0.000007418 0.000009317 0.000013623 0.000012462 -0.000010010 -0.000004447 0.000040204 0.000026034 -0.000000889 -0.000037256 -0.000028578 -0.000010650 0.000006214 0.000010434 -0.000041135 -0.000026558 0.000015036 226.12139999999988 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247757 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-981.inp" -scrdir="/scratch/" chk=000247757-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 000247757 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000090 0.066952 0.015894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.257568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.8215413927 200 468 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498695 0.000000 6.711912 7.598107 0.000000 9.069424 8.757100 4.255079 0.000000 8.770873 9.113428 2.598263 2.318641 0.000000 3.123301 3.127715 4.845504 6.484120 6.510658 0.000000 2.506660 3.311701 5.096295 7.547333 7.183764 1.475097 0.000000 3.296879 2.508923 6.178571 7.149587 7.566652 1.475167 2.516650 0.000000 4.205711 4.225892 3.707542 5.119617 5.141021 1.395575 2.501609 2.507215 0.000000 1.476952 4.506024 5.441752 8.221843 7.670673 2.532213 1.544463 3.353850 3.390024 0.000000 4.493489 1.475579 7.024269 7.650868 8.256452 2.534677 3.361730 1.544394 3.411150 4.518914 0.000000 4.677182 5.314857 2.387296 4.884328 4.283348 2.458383 2.905368 3.813528 1.427024 3.521980 4.720897 0.000000 5.306986 4.706955 4.213353 4.233368 4.880898 2.470893 3.825665 2.920975 1.444810 4.715809 3.551857 2.461326 0.000000 5.993654 6.508605 1.380924 3.730719 2.877859 3.744534 4.308740 4.970380 2.467677 4.853984 5.790632 1.406217 2.832920 0.000000 6.816112 6.836183 2.463415 2.409529 2.420090 4.274877 5.199209 5.199253 2.879333 5.863977 5.881598 2.474849 2.461492 1.442288 0.000000 6.482700 6.013170 3.733894 2.839771 3.716512 3.740209 4.963260 4.311892 2.466093 5.765046 4.875849 2.824977 1.393609 2.455288 1.424169 0.000000 8.188217 8.225764 2.862782 1.395634 1.284773 5.722750 6.603180 6.623423 4.327207 7.206743 7.254559 3.782492 3.802906 2.488091 1.448615 2.528911 0.000000 3.439110 3.880943 4.484742 7.313154 6.704632 2.112096 1.105042 3.387866 2.632387 2.177746 4.025442 2.570680 4.014869 3.884936 4.937993 4.948954 6.261704 0.000000 2.701535 2.540801 6.094906 8.383267 8.136195 2.097157 1.105950 2.597524 3.324422 2.186734 3.027900 3.900970 4.489816 5.284053 6.091569 5.720403 7.507536 1.767707 0.000000 3.861061 3.439295 6.240586 6.664160 7.324012 2.114419 3.387082 1.104997 2.638629 4.012872 2.176523 4.003252 2.582009 4.956886 4.935528 3.889076 6.292001 4.209232 3.650952 0.000000 2.518823 2.706979 6.829558 8.096291 8.396448 2.094900 2.591762 1.105999 3.320516 3.013405 2.187418 4.467177 3.910723 5.716264 6.083644 5.280079 7.513384 3.646148 2.497901 1.765833 0.000000 2.056511 5.260815 4.789126 7.584195 6.957992 2.710260 2.188841 3.658015 3.158590 1.101483 5.004790 3.075456 4.423301 4.261629 5.276064 5.303015 6.545937 2.632339 3.093630 4.053652 3.465558 0.000000 2.140511 5.110493 5.742044 8.942359 8.151867 3.461858 2.185201 4.353312 4.243696 1.111104 5.365370 4.110695 5.640556 5.385261 6.548685 6.613701 7.830456 2.413203 2.610908 5.089717 3.984533 1.798553 0.000000 5.253216 2.053865 6.588982 6.947808 7.627537 2.714633 3.670623 2.188777 3.189267 5.010100 1.101692 4.441589 3.111641 5.341405 5.304565 4.293004 6.608611 4.072437 3.483740 2.631727 3.094342 5.396786 5.821304 0.000000 5.090058 2.139311 7.926759 8.128194 8.971331 3.463363 4.358406 2.184129 4.263382 5.359465 1.111657 5.643292 4.138829 6.638849 6.565205 5.410334 7.889442 5.100459 3.997045 2.409364 2.609836 5.808942 6.252197 1.799635 0.000000 4.324046 5.495025 2.549522 5.823663 4.890832 2.747187 2.604633 4.205883 2.212789 2.977269 5.157002 1.091563 3.472961 2.129892 3.438386 3.914947 4.617440 2.059590 3.633772 4.584463 4.652841 2.571684 3.320975 5.006840 6.148355 0.000000 5.459918 4.326422 5.305405 4.855558 5.829028 2.730849 4.191927 2.592140 2.211567 5.127668 2.982210 3.460475 1.092398 3.924818 3.437871 2.143911 4.670964 4.573535 4.649207 2.046244 3.618524 4.967576 6.122746 2.584144 3.330186 4.398935 0.000000 7.365698 6.603215 4.621633 2.484093 4.030847 4.628066 5.937575 4.954979 3.459635 6.758619 5.360279 3.919087 2.160570 3.442827 2.167211 1.094203 2.748198 5.977641 6.623065 4.379068 5.947109 6.302274 7.648654 4.719864 5.716971 5.008826 2.466278 0.000000 0.990717 4.325426 7.435656 9.869326 9.565041 3.647219 2.818703 3.686953 4.868724 2.025046 4.619558 5.370581 5.987422 6.735740 7.587181 7.222941 8.983105 3.709811 2.633455 4.404913 2.805687 2.871328 2.325278 5.451582 5.191448 4.954990 6.068828 8.101817 0.000000 4.296237 0.990785 8.306011 9.539653 9.896462 3.632871 3.673601 2.808480 4.869658 4.601771 2.024178 5.971174 5.389493 7.227548 7.591480 6.744731 9.005952 4.397768 2.796892 3.701435 2.621931 5.430673 5.179682 2.872194 2.332971 6.076844 4.951808 7.328870 3.974347 0.000000 7.644429 8.385576 1.022892 3.668130 1.682597 5.665006 6.047032 6.921889 4.421235 6.418236 7.720436 3.232092 4.649751 1.954711 2.462035 3.873506 2.299597 5.457019 7.036049 6.875761 7.635680 5.724626 6.752675 7.204963 8.569499 3.545802 5.720370 4.579699 8.396948 9.126995 0.000000 9.958212 9.720270 4.711957 0.994284 2.351019 7.425730 8.435431 8.132356 6.047303 9.070032 8.634783 5.689757 5.217884 4.435736 3.243767 3.825286 1.951388 8.143658 9.292997 7.649602 9.069799 8.393560 9.744793 7.913357 9.116286 6.562768 5.849089 3.458349 10.770379 10.514514 3.953801 0.000000 C11H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:13,16,7,8,10,11,12,9,15,14,17,6,1,2,3,4,5/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32OOOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s2s8;s9;s9;s3s12;s14;s13s15;s4s5s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8439077 0.2212914 0.1889609 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= 8778 NPrTT= 44953 LenC2= 7740 LenP2D= 25408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.660760749189 -857.772044446304 -0.111283697115 -857.891174348920 -0.119129902616 -856.792125557909 1.099048791011 -857.857026778810 -1.064901220901 -857.987451394778 -0.130424615968 -857.987766954647 -0.000315559868 -857.988413163928 -0.000646209282 -857.988458262986 -0.000045099058 -857.988479867424 -0.000021604437 -857.988492535090 -0.000012667666 -857.988492199104 0.000000335986 -857.988492788740 -0.000000589636 -857.988492821760 -0.000000033020 -857.988492856183 -0.000000034423 -857.988492856912 -0.000000000729 -857.988492856964 -0.000000000053 -857.988492856966 -0.000000000002 -857.988492857 18 8.540427481930e+02 -4.437696987202e+03 1.510844204759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 8.56D+02 2.57D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.60D+02 2.17D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 1.00D+00 1.08D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 7.12D-04 2.50D-03. 70 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.03D-07 2.92D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 9.70D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 2.05D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.363 0.420 139.554 0.774 18.648 87.345 518.320 22.694 268.319 10.150 56.613 150.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.100S 2018-01-28T12:58:21.000+01:00 -18.80793 -18.77662 -18.77552 -18.77172 -18.76325 -14.03631 -10.03332 -9.97370 -9.96328 -9.95976 -9.95774 -9.94459 -9.94283 -9.91565 -9.91517 -9.90492 -9.89850 -1.01309 -0.96156 -0.94263 -0.94046 -0.92415 -0.88059 -0.77560 -0.71260 -0.70888 -0.67537 -0.66318 -0.61026 -0.59406 -0.56735 -0.54939 -0.54000 -0.49981 -0.47892 -0.47272 -0.45178 -0.44673 -0.43432 -0.42768 -0.41976 -0.41403 -0.40209 -0.39736 -0.38772 -0.38250 -0.37810 -0.36448 -0.35062 -0.34445 -0.33989 -0.33454 -0.32931 -0.30824 -0.29600 -0.29201 -0.28821 -0.27087 -0.26441 -0.23992 -0.23439 -0.23390 -0.19865 -0.17806 -0.07537 -0.03026 0.01353 0.01906 0.02486 0.04245 0.06608 0.07556 0.08053 0.09952 0.10461 0.10715 0.11357 0.11982 0.12109 0.12392 0.13633 0.13992 0.15273 0.15609 0.16271 0.17488 0.17947 0.18917 0.19764 0.20064 0.20951 0.22992 0.23828 0.24471 0.25178 0.25447 0.26150 0.27293 0.27621 0.28932 0.30119 0.31167 0.31720 0.32739 0.33302 0.34036 0.34467 0.35219 0.35842 0.36619 0.37323 0.38085 0.39166 0.39766 0.41746 0.42413 0.43523 0.43695 0.44174 0.44552 0.44741 0.46247 0.46501 0.47306 0.50784 0.52581 0.55019 0.55898 0.57815 0.59268 0.60632 0.62586 0.63527 0.64192 0.64783 0.65575 0.70189 0.71516 0.72673 0.74699 0.75372 0.76509 0.77412 0.78817 0.80059 0.81894 0.82324 0.83472 0.83970 0.85874 0.89516 0.92370 0.92596 0.94773 0.95017 0.96328 0.98553 0.99376 1.00784 1.02334 1.03911 1.05322 1.06218 1.06441 1.08311 1.09452 1.12516 1.14144 1.16288 1.17135 1.17671 1.21935 1.24081 1.29775 1.37098 1.43401 1.45264 1.51197 1.58442 1.63257 1.65403 1.72470 1.77124 22.25681 22.46194 22.47609 22.49831 22.56549 22.58015 22.59231 22.63389 22.67237 22.74298 22.78411 31.54592 41.45585 41.46024 41.46521 41.54571 41.55345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.438328 -0.435240 -0.417612 -0.433826 -0.350199 -0.146579 -0.442827 -0.441285 0.513500 -0.324680 -0.322520 -0.505379 -0.376607 0.149515 0.109407 -0.350201 0.155702 0.230106 0.262514 0.223331 0.265241 0.250763 0.199916 0.246157 0.197187 0.250761 0.224769 0.263607 0.335870 0.335456 0.386577 0.384903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.102458 -0.099784 -0.031035 -0.048923 -0.350199 -0.146579 0.049792 0.047288 0.513500 0.125999 0.120825 -0.254618 -0.151838 0.149515 0.109407 -0.086594 0.155702 0.00000 -2.03553793e+00 -8.38461308e-01 -3.42882996e-01 2.62363349e+02 4.20064373e-01 1.39553521e+02 7.73755645e-01 1.86480148e+01 8.73445312e+01 -5.0796 -4.1566 -0.0005 0.0002 0.0004 6.2105 28.0929 34.9301 56.3098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5858 34.8664 56.2498 73.2866 100.1197 114.4644 123.1237 130.8439 185.5736 207.8470 214.6166 247.0197 261.3149 290.3060 298.3045 327.4914 349.8883 393.2602 416.4387 451.0711 455.0323 497.8340 528.7854 554.8840 555.6760 557.1886 589.4138 628.9323 668.0890 678.2696 726.7881 741.6036 799.0433 800.4436 840.7297 844.3228 863.5794 873.4543 905.3918 945.5084 963.7640 993.6349 998.7851 1016.0540 1035.2706 1038.2367 1044.1570 1127.7824 1154.2745 1169.2895 1185.1444 1197.7265 1215.9167 1243.1219 1265.7854 1281.2016 1315.0032 1325.0296 1329.2886 1357.6312 1364.0639 1369.4247 1372.3112 1382.4133 1410.6064 1413.2348 1457.5176 1459.1142 1463.7506 1480.0132 1493.6915 1513.5320 1551.7536 1590.2801 1661.4382 2957.2466 2964.1457 2988.9390 3002.0710 3007.4062 3055.0908 3059.6076 3093.8882 3096.4381 3155.8244 3178.7095 3185.5970 3535.4482 3558.9839 3559.4726 6.0357 6.2612 6.4901 5.7516 4.4964 3.8293 5.9041 2.8062 4.9601 4.9999 4.6437 5.2243 1.1230 3.0956 1.4701 5.4837 3.4672 2.5265 5.9729 2.9186 2.8097 2.7425 3.0037 2.3817 1.3682 3.4643 4.1982 5.3952 4.3576 3.2587 5.5577 3.1142 3.0283 1.6674 1.9281 2.5239 1.0978 3.4199 2.0499 2.5679 1.3205 1.8325 2.3214 3.9388 1.6258 2.5079 3.4737 1.7403 1.3539 1.4056 2.0816 1.5599 1.6016 1.5731 1.3407 1.6272 1.9853 1.2995 1.2316 1.3034 1.2647 1.3366 1.2637 2.4167 5.1122 2.0551 1.0842 1.0897 2.4445 1.2242 1.2108 3.3910 4.2583 5.0220 4.7930 1.0685 1.0682 1.0696 1.0615 1.0617 1.1016 1.1022 1.0960 1.0966 1.0873 1.0952 1.0908 1.0640 1.0664 1.0664 0.0027 0.0045 0.0121 0.0182 0.0266 0.0296 0.0527 0.0283 0.1006 0.1273 0.1260 0.1878 0.0452 0.1537 0.0771 0.3465 0.2501 0.2302 0.6103 0.3499 0.3428 0.4005 0.4948 0.4321 0.2489 0.6337 0.8593 1.2574 1.1460 0.8833 1.7297 1.0091 1.1392 0.6294 0.8030 1.0601 0.4824 1.5372 0.9900 1.3526 0.7227 1.0660 1.3644 2.3958 1.0266 1.5928 2.2314 1.3041 1.0628 1.1323 1.7226 1.3185 1.3951 1.4323 1.2656 1.5737 2.0227 1.3443 1.2822 1.4154 1.3864 1.4768 1.4022 2.7211 5.9934 2.4183 1.3571 1.3669 3.0858 1.5799 1.5916 4.5767 6.0413 7.4830 7.7952 5.5053 5.5295 5.6299 5.6365 5.6574 6.0577 6.0793 6.1814 6.1947 6.3798 6.5202 6.5218 7.8360 7.9586 7.9604 1.7787 0.4095 0.8141 5.5667 1.8627 8.7693 2.3146 26.8737 4.3810 2.5769 2.4509 2.6878 254.1365 45.9274 64.5452 6.1548 11.1533 24.8263 8.1032 24.6330 6.7926 3.9785 23.5204 58.0704 70.5061 45.1631 0.7788 8.2484 13.3064 35.3999 8.8215 1.4341 2.5336 30.0384 30.6485 95.1637 90.2118 54.2955 15.2674 69.2198 2.0568 74.3333 100.1736 92.1800 172.0862 23.6490 55.5229 272.2403 17.2561 12.4276 19.2301 43.3223 120.1458 107.2228 31.1478 71.2080 72.4753 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