Gaussian 09 GINC-KIMIK2073 CBGUSER 000231311 EM64L-G09RevD.01 3-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 224.17329999999987 0 1 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16212.inp" -scrdir="/scratch/" chk=000231311.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231311 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 16 14 14 12 12 12 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 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 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 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 R33 R34 R35 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 7 17 8 29 30 5 6 7 8 9 19 20 10 11 12 21 22 23 13 24 14 25 15 26 16 27 16 28 18 31 32 18 33 34 1.2188 1.3608 1.3599 1.3963 1.0093 1.0113 1.5575 1.5261 1.5252 1.5579 1.524 1.1065 1.1123 1.4064 1.4012 1.4129 1.0942 1.0957 1.103 1.3955 1.0916 1.3992 1.0891 1.394 1.0889 1.3993 1.0893 1.3965 1.089 1.3999 1.0905 1.0881 1.4014 1.0965 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 7 8 8 29 5 5 5 6 6 7 4 4 4 9 9 19 4 4 10 2 2 4 1 1 3 5 5 5 21 21 22 6 6 13 6 6 14 7 7 15 10 10 16 11 11 16 12 12 18 13 13 14 2 2 18 15 15 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 29 30 30 6 7 8 7 8 8 9 19 20 19 20 20 10 11 11 4 12 12 3 4 4 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 16 28 28 18 31 31 14 32 32 18 33 33 17 34 34 118.7514 120.503 117.5303 114.5033 109.3636 108.5957 108.2247 111.9051 107.0725 111.5967 113.6522 109.1371 108.4123 110.4496 108.5744 106.3351 118.7203 122.1733 119.0913 117.5976 121.5333 120.8682 119.7517 123.0526 116.875 112.8426 110.9232 110.6223 107.6589 107.6298 106.9112 120.4578 119.9588 119.5796 120.2774 120.9511 118.7713 119.0534 120.167 120.7794 120.192 119.8086 119.9988 120.3832 119.6251 119.9915 119.5988 120.2096 120.1915 119.5874 120.1414 120.2705 122.7037 115.6981 121.5981 118.348 120.9229 120.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 17 17 7 7 29 29 30 30 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 19 19 19 20 20 20 4 4 11 11 4 4 10 10 2 2 4 4 6 6 24 24 6 6 25 25 7 7 26 26 10 10 27 27 11 11 28 28 12 12 31 31 2 2 33 33 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 17 17 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 12 18 33 1 4 1 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 2 12 2 12 2 12 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 18 31 18 31 14 32 14 32 13 32 13 32 17 34 17 34 15 34 15 34 178.4251 -1.2414 0.5586 -179.4228 163.2363 -23.0678 15.0352 -171.2689 174.1841 50.4241 -64.9981 51.8087 -71.9513 172.6265 -69.4991 166.7409 51.3187 52.2962 -129.1276 172.6691 -8.7547 -64.75 113.8262 -128.7537 50.9152 110.4268 -69.9043 -9.5396 170.1292 2.4897 -170.9795 120.283 -53.1861 -116.9442 69.5866 -62.3183 176.7878 58.3227 60.7254 -60.1686 -178.6336 176.955 56.061 -62.404 179.7289 0.4456 1.108 -178.1753 -179.7288 0.091 -1.1577 178.6621 1.0873 -179.0801 -178.5684 1.2642 -0.3318 179.951 178.9542 -0.7631 0.4362 -179.7375 -179.3876 0.4387 -0.2263 179.7108 179.9422 -0.1207 -0.4036 179.9219 179.3131 -0.3614 0.3524 -179.9735 -179.4732 0.2009 -0.4224 179.5711 179.6404 -0.366 0.2713 -179.7222 -179.7482 0.2582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9210 LenP2D= 30752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.99D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00452 0.00573 0.00661 0.00893 0.01541 0.01701 0.01922 0.02001 0.02066 0.02075 0.02082 0.02090 0.02104 0.02106 0.02117 0.02121 0.02122 0.02128 0.02133 0.02186 0.02320 0.02459 0.03556 0.04058 0.04798 0.05391 0.05596 0.05749 0.07044 0.07467 0.08883 0.10557 0.12393 0.14452 0.15597 0.15960 0.15984 0.15994 0.16000 0.16001 0.16004 0.16014 0.16026 0.16082 0.16117 0.16503 0.16966 0.18144 0.20081 0.21864 0.21986 0.22023 0.22249 0.22415 0.23779 0.23941 0.24677 0.25653 0.26735 0.29256 0.29908 0.30493 0.32271 0.32675 0.33024 0.33710 0.34087 0.34145 0.34282 0.34482 0.34759 0.34900 0.34940 0.34967 0.35055 0.35152 0.35235 0.37568 0.41208 0.41761 0.41957 0.43267 0.44140 0.45027 0.45526 0.45758 0.45918 0.46060 0.46680 0.48028 0.48689 0.51830 0.52563 0.68502 0.81647 RFO step: Lambda=-5.50291398D-07. 1 2 3 0.00210650 0.00000203 0.00000000 0.00000187 0.00000151 0.00000151 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 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.40473 2.59755 2.57291 2.58301 1.97037 1.92741 2.96547 2.96030 2.92005 2.99651 2.91684 2.09147 2.08312 2.68697 2.67967 2.68594 2.08833 2.08920 2.08543 2.66557 2.07041 2.67276 2.06804 2.66513 2.06294 2.67299 2.07113 2.66735 2.07147 2.66943 2.06962 2.07075 2.66462 2.07040 2.06728 2.09660 2.04653 2.06096 2.17199 1.88212 1.94313 1.86107 1.90900 1.84911 2.01306 2.00915 1.90454 1.85927 1.94113 1.88673 1.85488 2.07730 2.14092 2.06440 2.07462 2.08754 2.11852 2.14696 2.09411 2.04020 1.96925 1.92034 1.92237 1.87940 1.89148 1.87823 2.10865 2.08302 2.09120 2.10934 2.10233 2.07151 2.09759 2.09689 2.08865 2.10274 2.08498 2.09546 2.10180 2.08571 2.09568 2.08423 2.09461 2.10435 2.07943 2.10196 2.10179 2.14618 2.02433 2.11267 2.05420 2.12502 2.10397 -3.07488 -0.00816 0.00756 -3.13673 3.06285 -0.14530 0.00950 3.08454 -3.12583 0.96096 -1.03484 1.06312 -1.13328 -3.12907 -1.14643 2.94036 0.94456 1.10832 -1.99655 -3.05922 0.11910 -0.87906 2.29926 -2.72778 0.49007 1.47715 -1.58819 -0.60435 2.61350 -0.49430 2.71173 1.50755 -1.56961 -2.66136 0.54467 -1.04887 3.13506 1.06727 1.12855 -0.97072 -3.03850 -3.12465 1.05927 -1.00851 -3.10553 0.06327 0.00096 -3.11343 3.10247 -0.04434 -0.00265 3.13372 0.00496 -3.12526 3.06974 -0.06047 0.00284 -3.13483 3.11710 -0.02057 0.00057 3.14051 -3.13589 0.00405 -0.00094 -3.13901 3.12933 -0.00874 -0.00492 3.14084 3.13273 -0.00469 0.00322 3.14065 -3.13671 0.00072 0.00010 -3.14048 3.13814 -0.00243 -0.00341 3.13718 3.14102 -0.00158 -0.00025 0.00000 0.00003 -0.00007 -0.00015 0.00002 0.00007 0.00003 0.00013 0.00008 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00007 -0.00002 -0.00009 0.00018 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00006 -0.00001 0.00023 -0.00008 -0.00016 -0.00006 -0.00008 0.00014 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00007 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 -0.00009 -0.00009 -0.00008 0.00000 -0.00001 -0.00005 -0.00006 0.00010 0.00009 -0.00004 0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00004 -0.00011 0.00002 -0.00005 0.00007 -0.00005 0.00002 -0.00008 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00006 0.00000 0.00001 -0.00005 0.00005 -0.00003 0.00002 -0.00011 0.00004 0.00001 -0.00014 0.00023 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00008 0.00006 -0.00009 0.00002 -0.00012 0.00006 0.00007 -0.00004 0.00007 -0.00005 -0.00003 -0.00009 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00009 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00014 0.00020 -0.00002 -0.00012 0.00083 0.00043 0.00000 -0.00040 -0.00002 -0.00007 0.00001 0.00020 0.00014 0.00022 0.00021 0.00015 0.00023 0.00189 0.00195 0.00179 0.00186 0.00181 0.00188 -0.00189 -0.00195 -0.00169 -0.00176 -0.00187 -0.00193 0.00043 0.00082 0.00042 0.00081 0.00039 0.00078 0.00028 0.00029 0.00028 0.00032 0.00034 0.00033 0.00027 0.00029 0.00028 -0.00003 0.00016 -0.00009 0.00010 -0.00002 -0.00006 0.00004 0.00000 -0.00022 -0.00021 -0.00016 -0.00016 0.00010 0.00011 -0.00009 -0.00008 0.00001 -0.00001 0.00005 0.00003 0.00005 0.00006 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00012 0.00002 0.00012 0.00001 -0.00015 -0.00004 -0.00003 0.00007 -0.00018 -0.00006 0.00003 0.00010 -0.00020 0.00002 0.00023 0.00006 0.00026 -0.00017 -0.00004 -0.00003 0.00004 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00011 0.00001 -0.00004 -0.00011 -0.00017 0.00018 0.00013 0.00005 -0.00050 0.00025 0.00005 0.00011 -0.00001 -0.00010 0.00013 -0.00020 -0.00007 0.00009 -0.00003 0.00014 -0.00011 -0.00009 -0.00010 0.00016 -0.00009 -0.00003 0.00013 0.00008 0.00000 -0.00007 -0.00012 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00002 0.00009 -0.00011 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 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0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00006 -0.00005 -0.00009 -0.00028 0.00022 0.00014 -0.00009 -0.00027 0.00022 0.00003 0.00014 -0.00001 -0.00005 0.00016 -0.00028 -0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00014 0.00023 -0.00014 -0.00006 0.00004 0.00012 0.00005 -0.00007 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00017 -0.00016 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00008 -0.00003 0.00011 0.00069 -0.00017 -0.00013 0.00015 -0.00045 -0.00138 0.00047 -0.00046 0.00031 0.00025 0.00052 0.00046 0.00041 0.00067 -0.00006 -0.00012 0.00015 0.00235 0.00260 0.00240 0.00265 0.00245 0.00269 -0.00271 -0.00183 -0.00244 -0.00156 -0.00218 -0.00130 0.00149 0.00240 0.00111 0.00202 0.00094 0.00185 0.00054 0.00049 0.00050 0.00070 0.00065 0.00066 0.00043 0.00038 0.00039 0.00037 -0.00002 0.00014 -0.00025 -0.00037 -0.00030 -0.00012 -0.00005 0.00029 0.00035 -0.00059 -0.00053 -0.00009 -0.00012 0.00030 0.00027 0.00005 0.00006 -0.00002 -0.00001 -0.00011 -0.00008 -0.00017 -0.00014 0.00002 0.00005 0.00005 0.00008 0.00000 -0.00003 -0.00001 -0.00004 -0.00017 -0.00011 -0.00020 -0.00014 0.00030 0.00024 0.00001 -0.00005 2.40452 2.59751 2.57291 2.58306 1.97006 1.92744 2.96565 2.96044 2.92026 2.99637 2.91673 2.09148 2.08314 2.68692 2.67972 2.68597 2.08837 2.08922 2.08546 2.66557 2.07045 2.67274 2.06802 2.66513 2.06294 2.67298 2.07114 2.66738 2.07147 2.66944 2.06964 2.07076 2.66463 2.07041 2.06728 2.09667 2.04659 2.06091 2.17190 1.88183 1.94336 1.86121 1.90891 1.84884 2.01328 2.00917 1.90467 1.85926 1.94107 1.88689 1.85460 2.07729 2.14093 2.06439 2.07465 2.08748 2.11850 2.14682 2.09434 2.04005 1.96919 1.92038 1.92248 1.87945 1.89141 1.87814 2.10865 2.08301 2.09121 2.10935 2.10236 2.07147 2.09758 2.09706 2.08849 2.10277 2.08496 2.09545 2.10178 2.08571 2.09569 2.08430 2.09456 2.10433 2.07942 2.10194 2.10182 2.14620 2.02430 2.11268 2.05412 2.12499 2.10408 -3.07419 -0.00833 0.00743 -3.13658 3.06240 -0.14668 0.00997 3.08408 -3.12552 0.96121 -1.03432 1.06359 -1.13287 -3.12840 -1.14649 2.94024 0.94471 1.11067 -1.99395 -3.05682 0.12175 -0.87662 2.30195 -2.73048 0.48824 1.47471 -1.58975 -0.60653 2.61220 -0.49282 2.71412 1.50866 -1.56759 -2.66042 0.54652 -1.04832 3.13555 1.06777 1.12925 -0.97006 -3.03784 -3.12422 1.05965 -1.00813 -3.10516 0.06325 0.00110 -3.11368 3.10211 -0.04464 -0.00278 3.13366 0.00525 -3.12491 3.06915 -0.06100 0.00275 -3.13495 3.11740 -0.02030 0.00063 3.14058 -3.13590 0.00405 -0.00105 -3.13909 3.12916 -0.00888 -0.00490 3.14089 3.13278 -0.00461 0.00322 3.14062 -3.13672 0.00068 -0.00007 -3.14059 3.13794 -0.00257 -0.00311 3.13742 3.14102 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000047 0.008821 0.002106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.367067e-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 R33 R34 R35 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 7 17 8 29 30 5 6 7 8 9 19 20 10 11 12 21 22 23 13 24 14 25 15 26 16 27 16 28 18 31 32 18 33 34 1.2725 1.3746 1.3615 1.3669 1.0427 1.0199 1.5693 1.5665 1.5452 1.5857 1.5435 1.1068 1.1023 1.4219 1.418 1.4213 1.1051 1.1056 1.1036 1.4106 1.0956 1.4144 1.0944 1.4103 1.0917 1.4145 1.096 1.4115 1.0962 1.4126 1.0952 1.0958 1.4101 1.0956 1.094 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A53 A54 A55 A56 A57 A58 7 8 8 29 5 5 5 6 6 7 4 4 4 9 9 19 4 4 10 2 2 4 1 1 3 5 5 5 21 21 22 6 6 13 6 6 14 7 7 15 10 10 16 11 11 16 12 12 18 13 13 14 2 2 18 15 15 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 29 30 30 6 7 8 7 8 8 9 19 20 19 20 20 10 11 11 4 12 12 3 4 4 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 16 28 28 18 31 31 14 32 32 18 33 33 17 34 34 120.1264 117.2573 118.0844 124.446 107.8373 111.3333 106.6315 109.3777 105.9461 115.3401 115.1156 109.122 106.5286 111.2183 108.1018 106.2767 119.0207 122.6656 118.2814 118.8672 119.6072 121.3824 123.012 119.9838 116.8946 112.8298 110.0274 110.1435 107.6819 108.374 107.6147 120.8166 119.348 119.817 120.8563 120.4544 118.6887 120.1831 120.1428 119.6709 120.4782 119.4604 120.061 120.424 119.5022 120.0737 119.4174 120.0122 120.5701 119.1427 120.4332 120.4236 122.9673 115.9853 121.0472 117.6971 121.7545 120.5484 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 7 7 29 29 30 30 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 19 19 19 20 20 20 4 4 11 11 4 4 10 10 2 2 4 4 6 6 24 24 6 6 25 25 7 7 26 26 10 10 27 27 11 11 28 28 12 12 31 31 2 2 33 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 17 17 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 4 12 18 33 1 4 1 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 2 12 2 12 2 12 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 13 24 13 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 18 31 18 31 14 32 14 32 13 32 13 32 17 34 17 34 15 34 15 -176.1777 -0.4675 0.4331 -179.7216 175.4885 -8.325 0.5445 176.731 -179.0969 55.0589 -59.2918 60.9123 -64.9319 -179.2826 -65.6857 168.4701 54.1194 63.5021 -114.3937 -175.2803 6.8239 -50.3666 131.7376 -156.2902 28.0788 84.6345 -90.9965 -34.6267 149.7422 -28.3214 155.3704 86.3764 -89.9318 -152.4846 31.2072 -60.0957 179.6255 61.15 64.6609 -55.6179 -174.0934 -179.0292 60.692 -57.7835 -177.9338 3.6253 0.0548 -178.3862 177.7585 -2.5407 -0.1521 179.5487 0.2841 -179.064 175.8834 -3.4647 0.163 -179.6123 178.5967 -1.1786 0.0329 179.9381 -179.6731 0.2322 -0.0539 -179.8518 179.2973 -0.5006 -0.2817 179.9571 179.4922 -0.269 0.1846 179.9459 -179.7201 0.0412 0.0057 -179.9361 179.8024 -0.1394 -0.1954 179.7471 179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.17329999999987 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649772 0.000000 2.263676 2.913491 0.000000 2.446181 2.469983 2.518633 0.000000 2.748683 3.591185 3.813344 1.557511 0.000000 3.436201 3.475083 2.908009 1.526100 2.516150 0.000000 3.481154 1.360759 3.145705 1.525199 2.503422 2.528226 0.000000 1.218801 2.748571 1.396320 1.557914 2.524017 2.480338 2.549998 0.000000 2.992406 3.696519 4.459625 2.579323 1.523990 3.895624 2.931474 3.121954 0.000000 3.653894 4.753521 3.491930 2.523789 2.975368 1.406359 3.829304 3.040359 4.454564 0.000000 4.643465 3.656623 3.555696 2.563110 3.679899 1.401177 2.857278 3.535838 4.955605 2.420191 0.000000 4.721064 2.420507 4.518480 2.556099 2.989518 3.200747 1.412868 3.873323 3.334500 4.475119 3.211473 0.000000 4.958272 5.854893 4.489394 3.816251 4.292418 2.432042 4.956409 4.317968 5.800106 1.395475 2.795167 5.447598 0.000000 5.727340 5.009053 4.540656 3.843545 4.807965 2.428621 4.253322 4.681179 6.194345 2.790620 1.399246 4.470950 2.416192 0.000000 5.800643 2.802228 5.429654 3.826125 4.294019 4.478875 2.419201 4.956333 4.332935 5.807862 4.238180 1.394045 6.712132 5.415164 0.000000 5.864203 5.965988 4.943405 4.337657 5.060107 2.812065 5.131357 5.004762 6.554996 2.422659 2.425882 5.449355 1.399270 1.396539 6.548963 0.000000 4.931189 1.359945 4.156716 3.725166 4.690248 4.638346 2.341237 4.098169 4.578843 5.985241 4.549172 2.753977 7.009448 5.835573 2.405541 6.950937 0.000000 5.898671 2.423346 5.292573 4.296380 5.015372 5.088652 2.771689 5.058255 4.882026 6.472373 4.830950 2.414749 7.422331 6.048958 1.399930 7.245357 1.401357 0.000000 3.831172 4.119570 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13241 0.85926 0.96807 0.83824 1.05138 1.12662 1.24186 0.37525 0.24072 0.38902 1.15972 0.83026 0.88447 0.75206 0.92707 1.06924 0.94265 0.08558 0.29613 0.07978 1.15917 0.83115 0.83065 0.74038 1.17009 0.99883 0.96498 0.51473 0.19748 0.19269 1.17426 0.81366 0.71911 0.62873 0.87103 0.86746 0.88897 -0.02746 0.00825 0.00998 1.17429 0.81417 0.72452 0.64973 0.90055 0.92137 0.83672 0.11190 0.15471 0.12300 1.17437 0.81382 0.75319 0.40266 0.89336 0.87405 0.82909 -0.11431 -0.11357 0.05916 1.17441 0.81380 0.76186 0.44036 0.85249 0.86933 0.83494 0.05293 0.10633 0.07636 1.17454 0.81388 0.79160 0.24451 0.73188 0.90272 0.84606 0.15562 0.11517 0.05582 1.17419 0.81430 0.72225 0.70409 0.87339 0.93055 0.92778 0.14992 0.22461 0.22368 1.17433 0.81398 0.75205 0.53479 0.91630 0.89530 0.82536 0.02612 0.20328 0.21514 1.17433 0.81396 0.74998 0.55506 0.93415 0.87746 0.82758 0.10778 0.12455 0.23074 1.17433 0.81397 0.75387 0.50228 0.86708 0.87630 0.89452 0.08943 0.08178 0.21221 1.17438 0.81408 0.75397 0.53365 0.93117 0.87583 0.81644 0.12242 0.06315 0.18188 1.17438 0.81407 0.75414 0.52263 0.91407 0.88742 0.82130 -0.01759 0.19344 0.19540 1.17440 0.81409 0.75767 0.52461 0.85624 0.88892 0.87082 0.10433 0.17985 0.05964 1.17438 0.81412 0.75475 0.52732 0.92967 0.87727 0.81613 0.12298 0.08790 0.14511 1.17441 0.81413 0.76916 0.49816 0.82764 0.86897 0.89274 0.17691 0.18134 0.18811 1.17437 0.81414 0.75621 0.50693 0.87620 0.87665 0.87551 0.17655 0.06468 0.05646 0.51604 0.28474 0.51099 0.26530 0.51703 0.26106 0.51506 0.27210 0.50643 0.21882 0.51816 0.23839 0.51975 0.22807 0.51667 0.22227 0.51939 0.25073 0.51991 0.25109 0.49741 0.17818 0.49673 0.19032 0.51728 0.23898 0.51957 0.24760 0.51658 0.24134 0.51671 0.24749 -0.8812 -4.1857 1.4486 4.5161 -95.4956 -112.1328 -98.7031 5.2741 -3.4454 3.1761 6.6149 -10.0223 3.4074 5.2741 -3.4454 3.1761 -16.6668 -106.0186 63.7526 -10.6103 -45.7077 21.3841 -14.6999 -4.4313 39.2392 -5.0403 -2816.3925 -1633.5099 -963.3165 40.4461 40.9555 40.7017 204.2617 161.3768 152.4698 -699.8491 -650.2637 -382.3761 3.2673 85.6609 29.6106 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 0 0 224.17329999999987 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257904 0.000000 2.320117 2.642275 0.000000 2.480036 2.515555 2.518652 0.000000 2.773259 3.812439 3.757442 1.569259 0.000000 3.210452 3.278029 3.269606 1.566525 2.534283 0.000000 3.769244 1.374566 2.955390 1.545224 2.571883 2.539295 0.000000 1.272529 3.000231 1.366869 1.585687 2.530095 2.516602 2.645653 0.000000 3.210465 4.235337 4.173163 2.627019 1.543527 3.956982 3.135907 3.112249 0.000000 3.116749 4.561175 3.831337 2.576219 3.100205 1.421883 3.866627 2.949363 4.548888 0.000000 4.575235 3.380135 4.149799 2.619673 3.611099 1.418022 2.861108 3.719155 4.985912 2.437859 0.000000 4.892796 2.416633 4.350481 2.587536 2.938953 3.404032 1.421339 3.913548 3.291185 4.734741 3.427677 0.000000 4.426146 5.597279 5.001508 3.885430 4.387421 2.463004 4.999546 4.289760 5.883986 1.410560 2.816612 5.760239 0.000000 5.553065 4.689441 5.253116 3.917524 4.764342 2.463431 4.273554 4.854468 6.230513 2.817379 1.414361 4.747970 2.436739 0.000000 6.132807 2.809614 5.221850 3.879339 4.334808 4.598289 2.454557 5.063334 4.488194 5.988441 4.322567 1.410324 6.916539 5.540779 0.000000 5.502033 5.660855 5.621700 4.421896 5.088821 2.856425 5.173369 5.094559 6.619510 2.452435 2.452482 5.775153 1.414485 1.411503 6.736118 0.000000 5.584907 1.361526 3.860658 3.776247 4.918743 4.455390 2.371042 4.339605 5.174278 5.802124 4.243524 2.760773 6.735922 5.455502 2.415640 6.599386 0.000000 6.439898 2.435446 5.033813 4.361816 5.182123 5.048377 2.818750 5.250417 5.328880 6.461890 4.688606 2.437520 7.363750 5.873520 1.412603 7.122083 1.410057 0.000000 3.814876 4.204007 4.647403 2.196672 1.106759 2.710560 2.847731 3.493807 2.200896 3.350184 3.452426 2.750744 4.420496 4.500144 4.107746 4.913440 5.149508 5.163335 0.000000 2.414462 4.625557 4.003285 2.159164 1.102338 2.704340 3.494067 2.646383 2.157534 2.718312 3.965421 4.004979 3.969695 4.910072 5.410242 4.920671 5.833323 6.212812 1.767471 0.000000 3.971773 3.869158 4.383517 2.928186 2.219767 4.348118 2.851071 3.577226 1.105099 5.203968 5.150854 2.710194 6.520468 6.481040 3.689148 7.079608 4.567452 4.538938 2.613974 3.102843 0.000000 3.946548 5.298422 5.215974 3.570484 2.184843 4.718999 4.131993 4.078802 1.105554 5.141212 5.737468 4.060745 6.396946 6.887297 5.214552 7.180131 6.184173 6.198271 2.515547 2.497977 1.784842 0.000000 2.647998 4.379716 3.738967 2.894454 2.184836 4.297788 3.533742 2.772964 1.103560 4.748397 5.466303 4.012027 6.139500 6.712879 5.151529 7.007059 5.395037 5.771226 3.109011 2.479687 1.791070 1.782835 0.000000 2.401408 4.960788 3.722650 2.751237 2.985313 2.179254 4.241337 2.679082 4.249653 1.095613 3.431658 5.173093 2.174148 3.912765 6.501092 3.442417 6.281116 6.993726 3.484850 2.295317 5.069935 4.767661 4.262493 0.000000 5.093813 2.842002 4.315685 2.843528 3.886604 2.186664 2.462462 4.063252 5.061949 3.438555 1.094359 2.799618 3.910715 2.164278 3.428687 3.433115 3.426959 3.718946 3.662106 4.493913 4.987652 5.865307 5.606092 4.348567 0.000000 5.018014 3.404531 4.964086 2.800256 2.576743 3.523051 2.184088 4.248365 2.954030 4.692818 3.655579 1.091660 5.689470 4.871990 2.169099 5.773014 3.852335 3.426578 2.056688 3.612808 2.495690 3.477650 3.891597 5.078939 3.226787 0.000000 4.821765 6.579657 5.676720 4.746497 5.088965 3.450229 5.980661 4.936910 6.528621 2.170611 3.912546 6.765464 1.095992 3.433005 7.964868 2.180617 7.761599 8.426836 5.173536 4.472285 7.275972 6.945652 6.701492 2.494446 5.006674 6.635503 0.000000 6.580151 5.161656 6.069137 4.792545 5.659440 3.450365 4.874151 5.794840 7.076975 3.913511 2.174630 5.175802 3.433745 1.096175 5.732823 2.178219 5.693106 5.986000 5.292320 5.905260 7.211127 7.734605 7.617723 5.008875 2.479537 5.349024 4.344605 0.000000 3.226410 1.774466 1.042675 2.612912 4.023862 3.325236 2.493828 2.064207 4.454858 4.192980 3.880010 3.864531 5.283004 5.042285 4.525329 5.653440 2.893767 4.151288 4.758029 4.493500 4.431060 5.548507 4.199477 4.328267 3.803092 4.654975 6.091004 5.716502 0.000000 2.545837 3.553750 1.019940 3.453445 4.554107 4.122493 3.960571 2.054565 4.843209 4.446092 5.041643 5.340797 5.546723 6.038088 6.175670 6.265160 4.667107 5.902106 5.515398 4.647252 5.119894 5.834014 4.219285 4.175992 5.271641 5.941764 6.082922 6.867700 1.824967 0.000000 7.028604 3.904752 6.278944 4.760318 4.963519 5.420982 3.447133 6.028368 5.020792 6.774127 5.070739 2.175689 7.642656 6.186400 1.095197 7.397077 3.419521 2.183705 4.553930 6.041834 4.160342 5.570735 5.798108 7.300501 4.172769 2.498529 8.683614 6.282881 5.612659 7.234434 0.000000 6.500851 6.674264 6.629795 5.517582 6.139962 3.952220 6.236044 6.149070 7.678126 3.446275 3.446973 6.784864 2.184439 2.181649 7.681360 1.095795 7.548092 8.045918 5.909178 5.918488 8.150364 8.192850 8.073426 4.347979 4.336421 6.759078 2.518555 2.515713 6.656471 7.219245 8.292612 0.000000 6.144087 2.088363 4.136549 4.603177 5.856470 5.197224 3.336679 4.901130 6.088589 6.470316 4.946854 3.855353 7.341965 6.046797 3.423335 7.168846 1.095609 2.186809 6.167998 6.706933 5.505400 7.130749 6.177172 6.938813 4.169671 4.946672 8.340643 6.217501 3.110148 4.777151 4.349278 8.066828 0.000000 7.498253 3.416490 5.986951 5.454537 6.252417 6.093735 3.912072 6.301631 6.325215 7.510143 5.621896 3.442077 8.354981 6.712756 2.195163 8.016841 2.180147 1.093956 6.190221 7.294752 5.464490 7.154782 6.761763 8.071369 4.596130 4.348996 9.429408 6.692366 5.056796 6.801077 2.545373 8.888789 2.531134 0.000000 0.5626682 0.3676800 0.2935717 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9191 LenP2D= 30592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.572808664438 -764.582395522886 -0.009586858448 -764.779821732473 -0.197426209587 -764.089315555389 0.690506177084 -764.840673171194 -0.751357615805 -764.902657894009 -0.061984722815 -764.904699587012 -0.002041693002 -764.904782797987 -0.000083210975 -764.904826730643 -0.000043932657 -764.904830463486 -0.000003732842 -764.904888051305 -0.000057587819 -764.904888394116 -0.000000342811 -764.904888350352 0.000000043764 -764.904888634730 -0.000000284379 -764.904888656756 -0.000000022026 -764.904888657155 -0.000000000398 -764.904888657281 -0.000000000127 -764.904888657303 -0.000000000021 -764.904888657308 -0.000000000005 -764.904888657 19 7.617926027255e+02 -4.390624693200e+03 1.558930194828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46686847e-01 -1.64679487e+00 5.69932797e-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 33 34 8 7 7 6 6 6 6 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 1 -0.007644048 0.057009467 -0.035679809 -0.000302789 0.003330530 0.003553739 -0.004409562 -0.006319520 -0.006057305 -0.002530704 0.000202916 -0.002182727 0.006404444 0.003676543 -0.006317045 -0.005204187 0.001533814 -0.000571796 0.001895483 0.002080972 0.003182006 0.013448775 -0.038880328 0.043279264 -0.005917593 0.010082246 -0.000228008 0.000827864 0.005106635 -0.004660750 -0.002671673 -0.004508529 0.004261583 0.004976193 0.001735789 -0.004307851 0.007083294 0.004701842 -0.004861359 0.000786382 -0.008054328 0.005748593 -0.003713665 -0.009793325 -0.005205918 0.009338218 -0.005393741 0.000751524 -0.000415389 0.003603655 0.004390258 -0.006654588 0.000023870 0.006992313 0.000573909 -0.000736352 0.000554138 -0.004226331 -0.003097165 0.002221375 -0.004679907 -0.005120760 0.001068390 -0.000440511 -0.000085659 -0.006734594 0.000970534 -0.000627766 -0.000336065 0.000257267 0.002212075 -0.000962608 -0.003430516 -0.000929676 0.001091473 0.001548944 -0.001038344 -0.002644836 0.003643929 0.001687587 -0.002050643 0.000523806 -0.004054209 0.002705380 -0.000844957 -0.011016318 0.001917618 0.001864820 0.010621188 -0.000585905 -0.001046677 -0.002812194 -0.001535798 0.004610224 -0.002596183 0.000439335 -0.000436852 -0.000637559 -0.000115026 -0.004184138 -0.001907173 0.002881055 0.057009467 0.009795860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.921954564642 -764.922170189899 -0.000215625257 -764.922169427378 0.000000762520 -764.922171195035 -0.000001767657 -764.922246406335 -0.000075211300 -764.922246694584 -0.000000288249 -764.922246587905 0.000000106679 -764.922246830621 -0.000000242716 -764.922246851032 -0.000000020410 -764.922246851570 -0.000000000538 -764.922246851685 -0.000000000116 -764.922246851722 -0.000000000036 -764.922246851736 -0.000000000014 -764.922246852 13 7.610250326419e+02 -4.360870809911e+03 1.544515213512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V V V V V -18.718123 -14.021408 -13.992366 -9.990460 -9.967271 -9.957805 -9.941750 -9.936368 -9.934720 -9.930281 -9.917922 -9.902202 -9.901007 -9.900959 -9.900170 -9.894396 -9.892071 -9.874169 -0.930323 -0.887491 -0.806753 -0.777824 -0.748909 -0.743647 -0.697728 -0.671371 -0.667857 -0.627863 -0.591024 -0.579729 -0.545515 -0.540478 -0.531238 -0.503105 -0.479272 -0.473119 -0.459513 -0.448718 -0.434167 -0.421348 -0.406146 -0.394625 -0.390115 -0.375403 -0.372433 -0.368004 -0.364726 -0.358580 -0.346833 -0.339945 -0.325092 -0.319599 -0.311183 -0.298766 -0.292077 -0.288308 -0.286988 -0.276850 -0.252881 -0.230693 -0.220978 -0.216804 -0.209425 -0.188637 -0.081471 -0.068454 -0.036284 -0.031960 -0.005142 0.058915 0.077468 0.091380 0.095095 0.099393 0.103468 0.108461 0.114014 0.119680 0.132195 0.136013 0.138995 0.141251 0.150989 0.159310 0.164323 0.167872 0.175921 0.182653 0.191842 0.195784 0.205193 0.212095 0.216228 0.227889 0.229203 0.233335 0.242826 0.255632 0.260076 0.266216 0.269066 0.282617 0.286307 0.293760 0.303327 0.307199 0.315146 0.316337 0.320742 0.325673 0.336347 0.341384 0.350588 0.354907 0.360049 0.370009 0.373385 0.377660 0.383063 0.392977 0.396787 0.402386 0.409469 0.418022 0.428407 0.432576 0.444900 0.447668 0.455271 0.457999 0.481541 0.492231 0.497881 0.503482 0.516261 0.522407 0.541018 0.545916 0.558565 0.569824 0.585317 0.587929 0.599186 0.601289 0.612975 0.621830 0.632090 0.647060 0.661282 0.674780 0.694756 0.712147 0.724975 0.742958 0.777485 0.815837 0.818595 0.831009 0.856330 0.877102 0.885863 0.893627 0.914299 0.919855 0.927967 0.948965 0.969786 0.979122 1.005297 1.022737 1.032518 1.039507 1.064172 1.088261 1.116409 1.119185 1.134700 1.146879 1.149624 1.166565 1.200544 1.212245 1.225543 1.262650 1.275970 1.328772 1.340839 1.404926 1.425934 1.452018 1.490137 1.535320 1.557781 1.776139 22.301800 22.398170 22.493802 22.508966 22.553187 22.567879 22.579956 22.600600 22.627252 22.665649 22.688823 22.696266 22.725563 22.748566 22.790330 31.506152 31.556108 41.603287 29.117298 22.044836 22.044261 15.957694 15.954948 15.955263 15.955393 15.957274 15.955143 15.953397 15.955031 15.955510 15.954415 15.955789 15.955666 15.953976 15.957387 15.956994 2.458967 1.833823 2.121601 1.484455 1.709359 1.513845 1.626784 1.517645 1.590637 1.557569 1.545476 1.568760 1.467936 1.466505 1.511425 1.395174 1.214378 1.351246 1.098388 1.438059 1.400887 1.251873 1.292286 1.192058 1.293552 1.296876 1.231395 1.418448 1.302692 1.203580 1.478221 1.356231 1.766122 1.444742 1.102490 1.304492 1.221651 1.436667 1.262583 1.319477 1.267075 1.911036 1.175104 1.316544 1.993326 2.260802 1.632127 1.471742 1.514184 1.409060 2.069641 1.800568 1.210524 1.439539 1.417294 1.384263 1.255565 1.312490 1.156184 1.133344 1.169721 1.198130 1.369852 1.160488 1.274045 1.230248 1.633717 1.493999 1.243407 1.434025 1.201396 1.421233 1.335563 1.397630 1.173515 1.157927 1.183537 1.304029 1.579223 1.291811 1.268290 1.231869 1.617848 1.398264 1.603844 1.478681 1.499351 1.415307 1.515071 1.518875 1.439345 1.900090 1.775142 1.887583 1.618135 1.998561 1.623244 1.947612 1.732861 1.805698 2.109750 1.652961 1.917750 1.860009 2.110501 1.791679 1.890713 2.136424 2.137343 2.151300 2.358045 2.311943 2.005658 2.545820 2.120177 2.433949 2.142076 2.171037 1.921373 1.990683 2.554980 2.389924 2.267921 1.927767 2.177410 2.078396 2.421877 2.406937 2.598923 2.320230 2.117455 2.061051 2.118704 2.547960 2.450465 2.486498 2.359245 2.697325 2.579189 2.698387 2.863341 2.884198 2.782329 2.694124 2.901034 2.977618 2.854142 2.930943 2.923747 2.895646 2.867106 2.979032 2.989899 2.996771 3.003997 2.749800 2.765995 2.799903 2.591507 2.627762 2.587737 2.613201 2.713727 2.709973 2.712395 2.796880 2.949996 2.865710 3.002874 2.989237 3.159110 3.302226 3.060462 3.625903 3.540296 5.234631 57.406985 57.405686 57.404642 57.399059 57.410138 57.406561 57.404753 57.402088 57.397670 57.389999 57.396117 57.396496 57.392429 57.393945 57.382251 80.074251 80.069089 105.841758 7.610250326419D+02 PT6291.400S Wed Jan 3 14:27:27 2018 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 33 34 O N N C C C C 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 H -0.222833 -0.026954 -0.600154 0.046015 -0.410965 0.428169 0.017181 0.168189 -0.744738 -0.356643 -0.395605 -0.265755 -0.266957 -0.259258 -0.230575 -0.249634 -0.391574 -0.177697 0.199222 0.223703 0.221901 0.212839 0.274749 0.243442 0.252181 0.261065 0.229882 0.228996 0.324418 0.312951 0.243732 0.232830 0.242086 0.235793 0.00000 -9.95781 -9.94175 -9.93637 -9.93472 -9.93028 -9.91792 -9.90220 -9.90101 -9.90096 -9.90017 -9.89440 -9.89207 -9.87417 -0.93032 -0.88749 -0.80675 -0.77782 -0.74891 -0.74365 -0.69773 -0.67137 -0.66786 -0.62786 -0.59102 -0.57973 -0.54551 -0.54048 -0.53124 -0.50311 -0.47927 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13249 0.85921 0.96713 0.86922 1.04767 1.13882 1.19766 0.37345 0.32365 0.38554 1.15965 0.83038 0.87021 0.78474 0.96877 0.99834 0.98675 0.22176 0.32250 0.01059 1.15917 0.83115 0.82955 0.74364 1.12169 1.03322 0.98050 0.47753 0.25327 0.18566 1.17434 0.81373 0.71525 0.67608 0.84814 0.85669 0.88253 -0.01180 0.01950 0.02707 1.17430 0.81417 0.72373 0.65290 0.90629 0.91662 0.83061 0.13242 0.15393 0.12014 1.17444 0.81380 0.75206 0.42535 0.87877 0.88214 0.80199 -0.13230 -0.13010 0.12677 1.17445 0.81380 0.76039 0.46108 0.84956 0.83501 0.85118 0.05823 0.10502 -0.06043 1.17459 0.81400 0.78688 0.27059 0.74521 0.86925 0.84550 0.15742 0.12522 0.04487 1.17423 0.81435 0.72219 0.70536 0.87813 0.91656 0.91700 0.16596 0.21547 0.21741 1.17437 0.81400 0.75245 0.55700 0.90610 0.92561 0.78737 0.00747 0.20630 0.23593 1.17437 0.81398 0.75075 0.56816 0.93323 0.88826 0.79565 0.10981 0.10745 0.22312 1.17436 0.81399 0.75407 0.53346 0.84240 0.83351 0.94772 0.08785 0.08521 0.20870 1.17441 0.81410 0.75367 0.54042 0.93062 0.89050 0.78404 0.12805 0.03059 0.21250 1.17441 0.81411 0.75382 0.53194 0.90979 0.90610 0.78956 -0.02368 0.16925 0.22765 1.17443 0.81410 0.75807 0.53814 0.83974 0.84057 0.91731 0.16700 0.18859 -0.00873 1.17442 0.81415 0.75466 0.53756 0.92697 0.89166 0.78514 0.10935 0.05576 0.19510 1.17442 0.81413 0.76869 0.49484 0.81477 0.82430 0.94464 0.17751 0.17759 0.17379 1.17439 0.81416 0.75621 0.52224 0.85487 0.84498 0.91494 0.17058 0.13863 -0.01742 0.51645 0.28798 0.51098 0.23109 0.51324 0.26501 0.51060 0.27566 0.50853 0.23521 0.51127 0.20760 0.51795 0.24862 0.51540 0.22231 0.51628 0.25821 0.51656 0.26131 0.45718 0.14977 0.49116 0.19813 0.51454 0.24116 0.51615 0.25645 0.51657 0.23633 0.51280 0.25087 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 33 34 O N N C C C C 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 H -0.294825 -0.153685 -0.615377 -0.001524 -0.425105 0.407074 0.151706 0.166486 -0.726659 -0.366597 -0.364777 -0.281269 -0.258902 -0.252949 -0.229223 -0.244759 -0.364670 -0.173587 0.195569 0.257929 0.221756 0.213742 0.256257 0.281129 0.233429 0.262296 0.225510 0.222131 0.393057 0.310717 0.244297 0.227394 0.247104 0.236326 0.00000 -1.21195863e+00 -1.54793745e+00 6.76489926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0805 -3.9345 1.7195 5.2845 -95.4479 -110.0531 -100.5201 2.3254 -2.9249 4.5868 6.5592 -8.0461 1.4869 2.3254 -2.9249 4.5868 -22.0002 -91.4429 61.0937 -28.8899 -50.4917 19.2875 -35.3668 -11.0710 49.1048 0.5050 -2746.3566 -1680.1033 -1049.4048 41.9792 110.3618 -52.5728 287.8311 164.7600 196.1311 -703.2864 -668.0392 -429.9582 22.6140 93.4009 24.6996 0 -764.9222469 3.149E-9 4.908E-5 4.8765728,-5.9820421,1.1054693,1.728895,-2.1745675,3.4102091 C01 [X(C15H16N2O1)] -1.2119586 -1.5479374 0.6764899 @ -0.000075961 -0.000186323 0.000143158 -0.000049126 -0.000120561 -0.000029592 0.000072226 -0.000096708 0.000001234 -0.000093492 0.000004354 0.000042760 -0.000020059 0.000016224 -0.000034271 0.000041311 0.000013096 -0.000021850 -0.000017377 0.000048965 0.000072927 0.000103287 0.000227707 -0.000151434 0.000050722 -0.000024780 -0.000006109 -0.000018839 -0.000002853 0.000033122 0.000010160 -0.000016218 0.000025284 0.000024062 0.000014712 -0.000005611 -0.000005933 -0.000019297 0.000007390 -0.000012007 -0.000004929 -0.000002530 0.000010141 0.000010449 -0.000002933 -0.000003273 -0.000011177 -0.000004805 -0.000009897 -0.000043957 -0.000004011 -0.000017572 0.000028993 0.000037900 0.000005181 0.000009941 -0.000028180 0.000016411 -0.000023479 -0.000011336 0.000001546 -0.000001585 0.000005796 -0.000003661 0.000010451 -0.000004109 -0.000007693 0.000009192 -0.000010961 -0.000002543 0.000005474 0.000004937 0.000015970 0.000001180 0.000002928 -0.000013904 -0.000005286 0.000001667 0.000001130 -0.000008833 0.000000382 -0.000006555 -0.000003950 0.000005203 0.000016720 0.000142157 -0.000085888 0.000012040 0.000009360 0.000015941 -0.000003889 0.000005372 0.000000062 -0.000002210 -0.000005498 0.000007483 -0.000011255 0.000010096 0.000002412 -0.000005662 0.000007713 -0.000006964 224.17329999999987 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231311 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17207.inp" -scrdir="/scratch/" chk=000231311-Freq.chk nprocshared=4 mem=3GB #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 000231311 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 16 14 14 12 12 12 12 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 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 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 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| 0.000278 0.000077 0.100244 0.029651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.061758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.4083174318 212 496 212 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 34 34 34 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 0 0 224.17329999999987 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257904 0.000000 2.320117 2.642275 0.000000 2.480035 2.515555 2.518652 0.000000 2.773258 3.812439 3.757442 1.569259 0.000000 3.210451 3.278029 3.269606 1.566525 2.534283 0.000000 3.769244 1.374566 2.955390 1.545225 2.571883 2.539295 0.000000 1.272529 3.000230 1.366869 1.585687 2.530095 2.516601 2.645654 0.000000 3.210465 4.235337 4.173163 2.627018 1.543527 3.956982 3.135907 3.112250 0.000000 3.116749 4.561175 3.831336 2.576219 3.100205 1.421883 3.866627 2.949363 4.548888 0.000000 4.575235 3.380134 4.149799 2.619673 3.611099 1.418022 2.861108 3.719154 4.985913 2.437859 0.000000 4.892796 2.416632 4.350481 2.587536 2.938953 3.404031 1.421338 3.913547 3.291185 4.734740 3.427677 0.000000 4.426146 5.597279 5.001508 3.885431 4.387421 2.463005 4.999546 4.289760 5.883987 1.410560 2.816612 5.760238 0.000000 5.553065 4.689442 5.253117 3.917525 4.764342 2.463431 4.273554 4.854468 6.230513 2.817379 1.414362 4.747971 2.436738 0.000000 6.132807 2.809614 5.221850 3.879339 4.334808 4.598289 2.454557 5.063334 4.488194 5.988440 4.322567 1.410325 6.916539 5.540780 0.000000 5.502033 5.660856 5.621700 4.421896 5.088822 2.856426 5.173369 5.094559 6.619510 2.452435 2.452483 5.775153 1.414485 1.411503 6.736118 0.000000 5.584908 1.361526 3.860658 3.776248 4.918744 4.455390 2.371042 4.339606 5.174279 5.802124 4.243524 2.760773 6.735922 5.455503 2.415640 6.599387 0.000000 6.439898 2.435447 5.033814 4.361816 5.182124 5.048377 2.818751 5.250417 5.328880 6.461890 4.688606 2.437520 7.363751 5.873521 1.412602 7.122083 1.410057 0.000000 3.814875 4.204006 4.647403 2.196672 1.106759 2.710559 2.847731 3.493807 2.200896 3.350184 3.452426 2.750743 4.420496 4.500144 4.107745 4.913440 5.149508 5.163334 0.000000 2.414461 4.625557 4.003285 2.159164 1.102338 2.704340 3.494068 2.646383 2.157534 2.718313 3.965422 4.004978 3.969696 4.910073 5.410242 4.920672 5.833324 6.212812 1.767471 0.000000 3.971772 3.869158 4.383517 2.928186 2.219767 4.348118 2.851072 3.577226 1.105099 5.203968 5.150854 2.710194 6.520469 6.481040 3.689149 7.079608 4.567453 4.538938 2.613974 3.102842 0.000000 3.946548 5.298420 5.215973 3.570484 2.184843 4.718998 4.131992 4.078802 1.105554 5.141212 5.737468 4.060744 6.396946 6.887297 5.214551 7.180131 6.184173 6.198270 2.515547 2.497977 1.784841 0.000000 2.647998 4.379715 3.738967 2.894453 2.184835 4.297788 3.533742 2.772965 1.103560 4.748397 5.466302 4.012026 6.139500 6.712879 5.151529 7.007059 5.395037 5.771226 3.109010 2.479686 1.791070 1.782835 0.000000 2.401408 4.960788 3.722650 2.751237 2.985313 2.179255 4.241337 2.679081 4.249653 1.095614 3.431659 5.173093 2.174149 3.912766 6.501093 3.442417 6.281117 6.993726 3.484850 2.295317 5.069934 4.767661 4.262493 0.000000 5.093813 2.842003 4.315685 2.843529 3.886605 2.186664 2.462462 4.063252 5.061949 3.438554 1.094359 2.799619 3.910715 2.164279 3.428686 3.433115 3.426959 3.718946 3.662106 4.493914 4.987653 5.865307 5.606092 4.348568 0.000000 5.018014 3.404531 4.964086 2.800257 2.576744 3.523051 2.184088 4.248366 2.954030 4.692818 3.655579 1.091660 5.689470 4.871991 2.169099 5.773015 3.852336 3.426578 2.056688 3.612809 2.495691 3.477649 3.891597 5.078940 3.226787 0.000000 4.821765 6.579657 5.676720 4.746498 5.088965 3.450230 5.980662 4.936910 6.528621 2.170612 3.912547 6.765465 1.095993 3.433005 7.964868 2.180617 7.761600 8.426836 5.173536 4.472286 7.275972 6.945652 6.701492 2.494446 5.006675 6.635504 0.000000 6.580151 5.161657 6.069137 4.792545 5.659441 3.450365 4.874152 5.794840 7.076975 3.913511 2.174630 5.175803 3.433744 1.096175 5.732824 2.178219 5.693106 5.986000 5.292320 5.905260 7.211128 7.734605 7.617723 5.008876 2.479538 5.349025 4.344605 0.000000 3.226411 1.774466 1.042675 2.612913 4.023862 3.325236 2.493829 2.064207 4.454858 4.192980 3.880010 3.864532 5.283004 5.042286 4.525330 5.653440 2.893768 4.151289 4.758029 4.493500 4.431060 5.548507 4.199477 4.328267 3.803092 4.654976 6.091005 5.716503 0.000000 2.545837 3.553750 1.019939 3.453445 4.554107 4.122492 3.960571 2.054564 4.843208 4.446092 5.041642 5.340796 5.546722 6.038088 6.175669 6.265159 4.667108 5.902107 5.515397 4.647252 5.119893 5.834014 4.219285 4.175992 5.271640 5.941764 6.082922 6.867699 1.824966 0.000000 7.028603 3.904751 6.278944 4.760318 4.963519 5.420981 3.447133 6.028368 5.020792 6.774127 5.070739 2.175689 7.642656 6.186400 1.095197 7.397077 3.419521 2.183704 4.553930 6.041834 4.160342 5.570734 5.798108 7.300501 4.172768 2.498528 8.683614 6.282882 5.612659 7.234433 0.000000 6.500851 6.674264 6.629795 5.517582 6.139962 3.952220 6.236044 6.149069 7.678126 3.446274 3.446973 6.784864 2.184438 2.181648 7.681360 1.095795 7.548092 8.045918 5.909178 5.918488 8.150364 8.192849 8.073425 4.347979 4.336421 6.759078 2.518555 2.515713 6.656471 7.219244 8.292611 0.000000 6.144086 2.088363 4.136548 4.603177 5.856469 5.197223 3.336679 4.901129 6.088588 6.470316 4.946853 3.855352 7.341964 6.046798 3.423335 7.168846 1.095608 2.186810 6.167997 6.706932 5.505400 7.130748 6.177171 6.938813 4.169670 4.946672 8.340643 6.217501 3.110148 4.777150 4.349278 8.066827 0.000000 7.498253 3.416490 5.986951 5.454537 6.252418 6.093735 3.912072 6.301631 6.325215 7.510143 5.621896 3.442077 8.354981 6.712756 2.195162 8.016841 2.180147 1.093956 6.190221 7.294752 5.464490 7.154781 6.761763 8.071369 4.596129 4.348996 9.429408 6.692366 5.056797 6.801077 2.545373 8.888789 2.531134 0.000000 C15H16N2O 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 0 0 224.17329999999987 AuxInfo=1/0/N:9,5,16,13,14,15,18,10,11,12,17,6,7,8,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:34O1N2NCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s3s4;s5;s6;s6;s7;s10;s11;s12;s13s14;s2;s15s17;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;s3;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5626682 0.3676800 0.2935716 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= 9870 NPrTT= 50512 LenC2= 9191 LenP2D= 30592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.603377125583 -764.156150392061 0.447226733522 -764.633538321771 -0.477387929710 -764.904168068626 -0.270629746855 -764.908057981813 -0.003889913187 -764.921335510180 -0.013277528367 -764.922060494627 -0.000724984448 -764.922115972869 -0.000055478242 -764.922123421560 -0.000007448691 -764.922163639138 -0.000040217578 -764.922161564582 0.000002074557 -764.922164392476 -0.000002827895 -764.922164359814 0.000000032662 -764.922164446107 -0.000000086293 -764.922164456222 -0.000000010115 -764.922164456307 -0.000000000084 -764.922164456360 -0.000000000054 -764.922164456397 -0.000000000036 -764.922164456 18 7.610256110642e+02 -4.360871989753e+03 1.544515896801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736056. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.51D+02 7.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 7.49D+01 1.55D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.08D-01 5.00D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 8.46D-05 8.50D-04. 71 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.19D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.01D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.09D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.959 17.669 170.832 -2.047 -1.081 137.667 361.768 69.237 330.758 -10.890 -5.396 267.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.700S Wed Jan 3 14:38:40 2018 -18.71813 -14.02139 -13.99236 -9.99045 -9.96725 -9.95779 -9.94173 -9.93636 -9.93471 -9.93026 -9.91791 -9.90220 -9.90100 -9.90095 -9.90016 -9.89439 -9.89207 -9.87416 -0.93032 -0.88748 -0.80675 -0.77782 -0.74890 -0.74364 -0.69772 -0.67137 -0.66786 -0.62786 -0.59101 -0.57972 -0.54551 -0.54047 -0.53124 -0.50310 -0.47927 -0.47311 -0.45951 -0.44871 -0.43416 -0.42134 -0.40614 -0.39462 -0.39011 -0.37540 -0.37243 -0.36800 -0.36472 -0.35857 -0.34683 -0.33994 -0.32509 -0.31959 -0.31117 -0.29876 -0.29207 -0.28830 -0.28698 -0.27684 -0.25287 -0.23068 -0.22097 -0.21680 -0.20942 -0.18864 -0.08146 -0.06845 -0.03628 -0.03196 -0.00514 0.05892 0.07750 0.09139 0.09510 0.09940 0.10348 0.10847 0.11402 0.11969 0.13221 0.13602 0.13901 0.14126 0.15101 0.15931 0.16433 0.16790 0.17595 0.18266 0.19190 0.19581 0.20521 0.21212 0.21625 0.22792 0.22923 0.23341 0.24286 0.25567 0.26011 0.26626 0.26910 0.28268 0.28635 0.29378 0.30334 0.30723 0.31517 0.31636 0.32076 0.32570 0.33636 0.34141 0.35060 0.35490 0.36018 0.37003 0.37338 0.37770 0.38307 0.39303 0.39682 0.40242 0.40950 0.41809 0.42843 0.43257 0.44491 0.44768 0.45529 0.45801 0.48154 0.49223 0.49790 0.50352 0.51629 0.52239 0.54102 0.54595 0.55858 0.56983 0.58532 0.58798 0.59919 0.60127 0.61299 0.62183 0.63212 0.64702 0.66130 0.67480 0.69477 0.71215 0.72499 0.74295 0.77750 0.81585 0.81860 0.83104 0.85634 0.87712 0.88589 0.89365 0.91432 0.91988 0.92800 0.94897 0.96981 0.97915 1.00530 1.02274 1.03255 1.03955 1.06423 1.08826 1.11645 1.11923 1.13471 1.14692 1.14963 1.16656 1.20057 1.21227 1.22557 1.26266 1.27599 1.32880 1.34083 1.40494 1.42595 1.45202 1.49014 1.53531 1.55776 1.77612 22.30181 22.39818 22.49382 22.50898 22.55320 22.56789 22.57997 22.60061 22.62727 22.66565 22.68883 22.69627 22.72558 22.74857 22.79034 31.50616 31.55612 41.60329 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 33 34 O N N C C C C 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 H -0.294904 -0.153868 -0.615560 -0.001802 -0.425169 0.407202 0.152258 0.166845 -0.726537 -0.366683 -0.364912 -0.281282 -0.258937 -0.253016 -0.229218 -0.244760 -0.364663 -0.173678 0.195560 0.257971 0.221712 0.213723 0.256226 0.281213 0.233391 0.262234 0.225543 0.222177 0.393055 0.310717 0.244294 0.227386 0.247115 0.236365 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 18 O N N C C C C C C C C C C C C C C C -0.294904 -0.153868 0.088212 -0.001802 0.028362 0.407202 0.152258 0.166845 -0.034876 -0.085470 -0.131521 -0.019047 -0.033393 -0.030838 0.015076 -0.017374 -0.117548 0.062687 0.00000 -1.44697872e+00 -1.47538674e+00 -2.28421901e-01 2.04958917e+02 1.76694629e+01 1.70831603e+02 -2.04737053e+00 -1.08128565e+00 1.37666586e+02 -15.9171 -8.7691 -6.6916 -0.0008 -0.0007 -0.0007 14.8987 51.5227 66.9111 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 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|A|A|A|A|A|A 9.0220 51.4640 66.9043 87.2800 100.3900 144.9362 156.7967 188.4932 206.3713 243.3656 250.8503 284.6922 320.6211 336.4785 358.0444 375.7472 401.5043 407.6709 483.4986 501.5549 535.8779 565.8622 606.0549 616.8321 630.3031 637.6567 686.8883 703.9634 715.1434 749.2097 758.9547 767.0268 779.7136 852.2681 882.9105 895.7253 903.2777 915.9052 922.6887 950.5664 963.3415 980.1143 983.3485 989.0444 1000.2335 1005.4243 1030.8914 1046.4608 1069.6223 1084.0383 1086.9564 1107.8614 1118.6470 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