Gaussian 09 GINC-KIMIK2065 CBGUSER 000280266 EM64L-G09RevD.01 25-Mar-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9712.inp" -scrdir="/scratch/" chk=000280266.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 000280266 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 14 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 1 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 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 1.0078250 0 0 2 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 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 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 7 13 27 5 6 10 7 11 8 12 9 9 16 17 18 19 20 21 22 23 24 25 26 15 28 29 30 31 32 1.3883 1.4736 1.2129 1.4358 1.3941 1.0238 1.409 1.4136 1.4985 1.4204 1.4981 1.4 1.4968 1.4012 1.3926 1.0901 1.0956 1.0996 1.0996 1.0965 1.0977 1.0997 1.0997 1.0991 1.098 1.0991 1.5125 1.1037 1.1037 1.0968 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 13 5 5 6 4 4 7 4 4 8 3 3 5 6 6 9 7 7 8 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 2 1 1 1 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 27 27 6 10 10 7 11 11 8 12 12 5 9 9 9 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 3 15 28 29 28 29 29 30 31 32 31 32 32 115.1379 124.9533 117.9551 117.0916 120.1263 119.5772 120.2965 118.9679 121.4411 119.591 119.6025 121.774 118.6235 118.6807 120.6486 120.6707 121.0955 119.9416 118.9629 119.5371 120.7541 119.7088 111.0382 111.0339 113.4624 107.9251 106.5353 106.542 113.2727 111.3258 111.3423 105.9583 105.9393 108.6731 111.3295 112.3957 111.3261 106.8101 107.8959 106.8118 122.8851 106.7967 130.3182 103.4128 107.626 107.6254 113.7706 113.7706 110.0656 111.1457 111.4415 111.4417 107.9604 107.9607 106.6872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 13 13 27 27 7 7 27 27 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 3 3 5 5 6 6 16 16 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 14 14 14 7 7 7 7 13 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 2 3 15 28 29 5 9 5 9 1 2 1 2 7 11 7 11 8 12 8 12 18 19 20 18 19 20 3 9 3 9 21 22 23 21 22 23 9 16 9 16 24 25 26 24 25 26 8 17 8 17 7 17 7 17 30 31 32 30 31 32 30 31 32 0.0107 179.9841 -179.9988 -59.2979 59.3006 179.9955 -0.0041 -0.0033 179.9971 -179.9827 -0.0119 0.0161 179.9868 -0.0209 179.9865 179.9789 -0.0138 0.0132 -179.9861 -179.9865 0.0141 -59.9317 60.1478 -179.8892 120.068 -119.8524 0.1106 -179.9842 0.0154 0.0086 -179.9918 -0.2178 119.0704 -119.4932 179.7896 -60.9222 60.5142 0.0004 179.9994 179.9998 -0.0012 60.1575 179.9395 -60.2787 -119.8419 -0.0599 119.7219 179.9975 -0.0035 -0.0021 179.9969 -0.006 179.9951 179.995 -0.004 -179.9962 -59.5248 59.5319 63.569 -175.9597 -56.9029 -63.562 56.9094 175.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 7750 NPrTT= 39147 LenC2= 6930 LenP2D= 22708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.00718 0.00786 0.00791 0.00809 0.01218 0.01439 0.01485 0.01491 0.01522 0.01745 0.01770 0.01795 0.01846 0.01909 0.01972 0.02114 0.02118 0.02146 0.05434 0.05537 0.05741 0.05849 0.07051 0.07066 0.07092 0.07117 0.07121 0.07253 0.11109 0.13475 0.15029 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16029 0.16159 0.22081 0.22406 0.22873 0.23853 0.24496 0.24963 0.25000 0.25000 0.25000 0.25000 0.26548 0.31165 0.32520 0.32561 0.32979 0.33272 0.33284 0.33598 0.33719 0.33721 0.33729 0.33749 0.33780 0.33791 0.33805 0.33895 0.33930 0.33999 0.34054 0.34113 0.34786 0.36187 0.37563 0.40018 0.41146 0.42480 0.43594 0.44172 0.44446 0.45716 0.46355 0.48288 0.56653 0.86311 RFO step: Lambda=-1.71805008D-05 EMin= 6.00575604D-03 1 2 3 0.00328494 0.00000706 0.00000000 0.00000229 0.00000028 0.00000028 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 A53 A54 A55 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 2.67266 2.81410 2.37437 2.69309 2.61618 1.92915 2.69396 2.70189 2.88092 2.70309 2.87957 2.67487 2.87652 2.67317 2.65918 2.07254 2.06225 2.09227 2.09233 2.07991 2.07773 2.09716 2.09714 2.09231 2.08576 2.09234 2.88269 2.08886 2.08886 2.08858 2.08609 2.08609 2.00225 2.23700 2.05380 1.99238 2.09563 2.09130 2.09626 2.08521 2.12152 2.07646 2.07186 2.13198 2.07934 2.05107 2.12678 2.10534 2.13258 2.07778 2.07282 2.07575 2.09213 2.11530 1.94990 1.94991 1.94716 1.86852 1.87191 1.87187 1.95513 1.95129 1.95126 1.86158 1.86138 1.87775 1.95753 1.92578 1.95750 1.87512 1.86867 1.87509 2.16348 1.87468 2.24502 1.86136 1.89466 1.89468 1.96227 1.96227 1.88657 1.91277 1.93681 1.93680 1.89100 1.89100 1.89427 -0.00033 -3.14109 -3.14132 -1.02314 1.02366 -3.14108 0.00066 0.00069 -3.14075 3.14129 0.00058 -0.00048 -3.14119 -0.00038 3.14127 3.14127 -0.00026 0.00011 -3.14147 -3.14155 0.00006 -1.04450 1.04829 -3.13973 2.09715 -2.09325 0.00192 -3.14104 0.00041 0.00050 -3.14124 -0.00172 2.08674 -2.08991 3.13993 -1.05479 1.05174 0.00016 -3.14153 -3.14145 0.00005 1.05121 3.14100 -1.05244 -2.09037 -0.00058 2.08916 3.14129 -0.00026 -0.00015 3.14148 -0.00013 3.14142 3.14155 -0.00008 -3.14158 -1.05383 1.05385 1.06699 -3.12843 -1.02076 -1.06695 1.02081 3.12849 0.00000 0.00022 -0.00024 0.00019 -0.00049 0.00008 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0.00008 0.00003 0.00094 -0.00087 -0.00081 0.00010 -0.00171 0.00081 0.00171 -0.00010 2.67247 2.81456 2.37402 2.69378 2.61530 1.92939 2.69323 2.70165 2.88049 2.70201 2.87889 2.67449 2.87617 2.67282 2.65817 2.07212 2.06257 2.09160 2.09166 2.07909 2.07724 2.09640 2.09638 2.09165 2.08506 2.09167 2.88299 2.08866 2.08866 2.08876 2.08532 2.08531 2.00607 2.23525 2.05382 1.99412 2.09524 2.09166 2.09628 2.08535 2.12221 2.07563 2.07219 2.13270 2.07830 2.05182 2.12586 2.10551 2.13230 2.07792 2.07296 2.07577 2.09134 2.11607 1.94937 1.94936 1.94867 1.86911 1.87137 1.87134 1.95609 1.95080 1.95072 1.86146 1.86137 1.87797 1.95724 1.92716 1.95721 1.87443 1.86918 1.87441 2.16167 1.87716 2.24435 1.86319 1.89467 1.89464 1.96167 1.96168 1.88602 1.91505 1.93660 1.93658 1.89065 1.89066 1.89307 0.00094 3.14051 -3.14120 -1.02267 1.02346 -3.14116 0.00044 0.00073 -3.14086 -3.14019 -0.00075 0.00112 3.14056 -0.00027 3.14129 3.14138 -0.00025 0.00009 -3.14149 -3.14155 0.00005 -1.04460 1.04820 -3.13981 2.09704 -2.09334 0.00183 -3.14133 0.00025 0.00029 -3.14131 -0.00156 2.08708 -2.09002 3.14000 -1.05454 1.05154 0.00010 -3.14152 -3.14150 0.00006 1.05139 3.14106 -1.05249 -2.09020 -0.00052 2.08910 3.14152 -0.00016 -0.00006 3.14145 -0.00012 3.14156 3.14150 0.00000 -3.14155 -1.05289 1.05297 1.06618 -3.12834 -1.02247 -1.06614 1.02253 3.12839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001070 0.000187 0.009607 0.003283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.189385e-06 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 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 7 13 27 5 6 10 7 11 8 12 9 9 16 17 18 19 20 21 22 23 24 25 26 15 28 29 30 31 32 1.4143 1.4892 1.2565 1.4251 1.3844 1.0209 1.4256 1.4298 1.5245 1.4304 1.5238 1.4155 1.5222 1.4146 1.4072 1.0967 1.0913 1.1072 1.1072 1.1006 1.0995 1.1098 1.1098 1.1072 1.1037 1.1072 1.5255 1.1054 1.1054 1.1052 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 13 7 7 13 5 5 6 4 4 7 4 4 8 3 3 5 6 6 9 7 7 8 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 2 1 1 1 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 27 27 6 10 10 7 11 11 8 12 12 5 9 9 9 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 3 15 28 29 28 29 29 30 31 32 31 32 32 114.7205 128.1706 117.6742 114.1552 120.0705 119.8229 120.1066 119.4738 121.554 118.9721 118.7091 122.1533 119.1376 117.5177 121.8553 120.627 122.1879 119.0481 118.764 118.9316 119.8704 121.1979 111.7208 111.7214 111.5641 107.0586 107.2528 107.2501 112.0206 111.8006 111.7987 106.6606 106.6494 107.5874 112.1582 110.3388 112.1566 107.4362 107.067 107.4349 123.9582 107.4115 128.6303 106.6481 108.5558 108.5572 112.4297 112.4298 108.0923 109.5938 110.9709 110.9704 108.3464 108.3463 108.5337 -DE/DX = 0.0011|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 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 14 14 13 13 13 13 13 27 27 7 7 27 27 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 3 3 5 5 6 6 16 16 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 13 13 14 14 14 7 7 7 7 13 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 2 3 15 28 29 5 9 5 9 1 2 1 2 7 11 7 11 8 12 8 12 18 19 20 18 19 20 3 9 3 9 21 22 23 21 22 23 9 16 9 16 24 25 26 24 25 26 8 17 8 17 7 17 7 17 30 31 32 30 31 32 30 31 -0.019 180.029 -179.9845 -58.6215 58.6516 -179.9708 0.0377 0.0398 -179.9517 -180.0175 0.0335 -0.0277 180.0233 -0.0218 179.9815 179.9816 -0.0151 0.0061 -179.9932 -179.9974 0.0033 -59.8456 60.0623 -179.8931 120.1579 -119.9342 0.1103 -179.9683 0.0233 0.0285 -179.9799 -0.0987 119.5616 -119.7433 179.9046 -60.4351 60.26 0.0089 -179.9963 -179.9918 0.003 60.2297 179.966 -60.3004 -119.7696 -0.0333 119.7003 179.9825 -0.0152 -0.0087 179.9936 -0.0076 179.9901 179.9976 -0.0048 -179.9995 -60.3798 60.3811 61.1342 -179.2461 -58.4852 -61.1315 58.4882 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286250 0.000000 2.233722 2.366986 0.000000 5.976080 5.373243 3.742584 0.000000 4.665306 4.414414 2.456975 1.409028 0.000000 6.403395 5.283721 4.242270 1.413552 2.445981 0.000000 3.623956 3.012037 1.435846 2.437509 1.420384 2.806494 0.000000 5.679704 4.190067 3.733358 2.431718 2.812324 1.399995 2.413859 0.000000 4.296700 2.864370 2.465039 2.817716 2.451833 2.431679 1.401241 1.392577 0.000000 7.167016 6.806969 4.969756 1.498470 2.512989 2.525997 3.811531 3.806728 4.316186 0.000000 4.724482 5.167094 2.849565 2.536074 1.498068 3.829257 2.522532 4.310146 3.815065 2.930199 0.000000 7.888256 6.644843 5.738488 2.542966 3.829834 1.496777 4.302642 2.491589 3.784966 2.957727 5.079006 0.000000 1.388311 1.212863 1.394100 4.944443 3.769674 5.176359 2.509734 4.341314 2.949520 6.268708 4.236405 6.636047 0.000000 1.473585 2.691375 3.600591 7.314616 6.057423 7.591103 4.899966 6.698152 5.309990 8.569783 6.195888 9.043998 2.415980 0.000000 2.343741 4.153768 4.557492 8.286798 6.940807 8.746790 5.965077 7.983681 6.592330 9.410726 6.773833 10.230037 3.642889 1.512502 0.000000 6.365189 4.583193 4.606541 3.421538 3.902429 2.161440 3.397089 1.090122 2.144266 4.685045 5.400179 2.686620 4.984582 7.225116 8.598302 0.000000 4.017312 2.121241 2.709426 3.913314 3.448846 3.419464 2.175788 2.156858 1.095648 5.411775 4.697121 4.648305 2.632135 4.769670 6.171455 2.463456 0.000000 7.294634 7.136183 5.175088 2.153484 2.827728 3.254361 4.164699 4.448440 4.821570 1.099579 2.889084 3.710178 6.506346 8.720493 9.465676 5.352590 5.897745 0.000000 7.296857 7.137394 5.176889 2.153431 2.829115 3.253060 4.165798 4.447591 4.821714 1.099581 2.891785 3.707714 6.507983 8.722683 9.468317 5.351297 5.897932 1.778313 0.000000 8.108890 7.537538 5.884216 2.180859 3.449392 2.656830 4.617435 4.052862 4.857526 1.096516 4.021413 2.480672 7.121116 9.476019 10.389632 4.741547 5.931556 1.760034 1.760113 0.000000 5.803122 6.236386 3.941043 2.673794 2.179135 4.083130 3.459329 4.862909 4.628933 2.455636 1.097706 5.097524 5.330997 7.276385 7.793442 5.936423 5.596931 2.246790 2.246936 3.527393 0.000000 4.434491 5.134013 2.835212 3.259406 2.156782 4.466969 2.846378 4.813671 4.169894 3.674466 1.099675 5.743640 4.126985 5.883808 6.350877 5.881890 4.937847 3.354813 3.802442 4.741716 1.754425 0.000000 4.428318 5.129327 2.830012 3.262010 2.156980 4.468799 2.843863 4.813734 4.168162 3.679200 1.099667 5.746432 4.121545 5.877824 6.344719 5.881896 4.935182 3.803295 3.363586 4.747345 1.754199 1.786867 0.000000 8.403087 7.266780 6.233983 2.870915 4.196428 2.155263 4.823120 3.225095 4.437657 2.934960 5.302183 1.099113 7.195128 9.596184 10.736561 3.450267 5.326092 3.850158 3.412585 2.288310 5.184346 6.110624 5.848581 0.000000 8.256549 6.747294 6.217890 3.462286 4.613519 2.167568 4.807580 2.594611 3.986488 4.045960 5.970422 1.098026 6.932283 9.291829 10.572423 2.318983 4.649135 4.776133 4.773235 3.561926 6.097638 6.595567 6.597499 1.764017 0.000000 8.402725 7.265962 6.233914 2.871652 4.197019 2.155223 4.823079 3.224352 4.437075 2.936344 5.303188 1.099117 7.194701 9.595523 10.736038 3.449074 5.325236 3.417156 3.849662 2.288367 5.187013 5.845394 6.114417 1.777231 1.764040 0.000000 2.299778 3.219999 1.023803 4.021635 2.619855 4.801583 2.118504 4.529677 3.371771 5.020459 2.426135 6.284041 2.071642 3.772747 4.406629 5.480041 3.724238 5.095642 5.097990 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6.172524 8.347791 6.970816 9.410407 6.609608 10.512245 4.011520 2.179677 1.103912 9.056803 6.672085 9.496276 9.329543 10.418138 7.571833 6.257696 5.993300 10.921201 10.907018 11.066049 4.451435 3.114337 2.547917 1.791149 0.000000 2.674616 4.678881 4.768807 8.385910 6.990917 8.997808 6.172730 8.347690 6.970688 9.410960 6.610657 10.512304 4.011363 2.179670 1.103911 9.056532 6.671690 9.327596 9.499892 10.418243 7.573383 5.996743 6.256290 11.066427 10.907007 10.920960 4.451655 2.547888 3.114333 1.791148 1.792191 0.000000 1.4814142 0.2566581 0.2202921 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= 178 178 178 179 179 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 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= 7750 NPrTT= 39147 LenC2= 6908 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.444440108346 -671.450702098501 -0.006261990155 -671.704250071633 -0.253547973132 -671.643820044279 0.060430027354 -671.800450502012 -0.156630457733 -671.824112232134 -0.023661730123 -671.824859555086 -0.000747322952 -671.824976393323 -0.000116838237 -671.824983176406 -0.000006783083 -671.824989377163 -0.000006200757 -671.824989043769 0.000000333394 -671.824989749643 -0.000000705874 -671.824989788614 -0.000000038971 -671.824989810144 -0.000000021530 -671.824989812180 -0.000000002036 -671.824989812278 -0.000000000098 -671.824989812295 -0.000000000016 -671.824989812329 -0.000000000034 -671.824989812 18 6.691306031523e+02 -3.513300009968e+03 1.198768914967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63634513e-02 -1.10124194e+00 -2.89457024e-04 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 7 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 1 0.002978750 -0.014005170 0.000017244 -0.002633204 0.063796572 0.000012640 -0.010377280 0.007354625 0.000014822 -0.000634359 0.003289260 -0.000009742 0.002960035 0.004487083 0.000024715 -0.002953934 0.005200198 0.000002348 0.013111173 -0.006445112 0.000008395 0.000438991 0.002910465 0.000006348 0.009768469 0.014144983 -0.000001650 -0.008483292 -0.006199992 -0.000022164 -0.000073711 -0.009312549 0.000010782 -0.009861534 0.002303927 0.000002769 -0.009009971 -0.062327171 -0.000046541 -0.002819419 -0.003682554 0.000004823 0.008778921 -0.002837110 -0.000001838 -0.001587999 0.003457287 0.000000432 -0.001524409 -0.003917309 -0.000001090 -0.000271635 -0.004472278 -0.002659699 -0.000295237 -0.004476037 0.002684456 -0.001379168 0.002859467 0.000002172 -0.001622247 0.000396789 -0.000003954 0.004982818 -0.002311666 -0.003702955 0.004998813 -0.002283324 0.003680969 -0.004615517 -0.001858340 0.002930231 0.002162686 0.003505383 0.000000446 -0.004619128 -0.001853510 -0.002942983 0.002482781 0.004547379 -0.000007094 0.003626796 0.002485172 0.001075795 0.003628434 0.002485576 -0.001078153 0.005112145 0.002647728 -0.000001750 -0.001133222 0.000055274 0.003959164 -0.001135543 0.000054952 -0.003958937 0.063796572 0.010111453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.832909894190 -671.833542840307 -0.000632946117 -671.833462801451 0.000080038856 -671.833557587499 -0.000094786048 -671.833561454793 -0.000003867294 -671.833484253574 0.000077201219 -671.833483955273 0.000000298301 -671.833484499619 -0.000000544347 -671.833484556094 -0.000000056475 -671.833484574150 -0.000000018056 -671.833484576713 -0.000000002563 -671.833484576757 -0.000000000044 -671.833484576776 -0.000000000019 -671.833484577 13 6.684614461411e+02 -3.490844572858e+03 1.187914564853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 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 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 -18.795798 -18.746682 -14.039716 -10.043961 -9.952941 -9.944506 -9.911297 -9.908883 -9.902543 -9.901135 -9.894343 -9.891474 -9.890360 -9.887792 -9.886945 -1.003785 -0.923249 -0.867400 -0.773468 -0.711479 -0.702837 -0.687663 -0.647658 -0.624040 -0.603565 -0.577975 -0.547753 -0.523100 -0.499806 -0.491803 -0.456015 -0.433118 -0.424261 -0.406880 -0.395990 -0.383925 -0.382034 -0.370925 -0.368558 -0.358257 -0.356762 -0.353766 -0.351874 -0.346660 -0.339312 -0.326282 -0.324530 -0.305730 -0.304861 -0.298465 -0.288424 -0.257751 -0.246904 -0.224526 -0.205927 -0.181678 -0.034587 -0.027195 0.014422 0.050509 0.067561 0.088830 0.091151 0.099535 0.103724 0.111969 0.112216 0.118403 0.130278 0.140507 0.147893 0.154031 0.159805 0.164927 0.164970 0.167966 0.174564 0.175325 0.185459 0.191727 0.194541 0.197305 0.201774 0.220171 0.229579 0.235472 0.246248 0.252008 0.261635 0.270937 0.271746 0.282192 0.285031 0.296490 0.300525 0.307625 0.307712 0.312386 0.322814 0.323083 0.339338 0.348826 0.361940 0.375732 0.380019 0.389595 0.394496 0.404053 0.414278 0.430938 0.435152 0.437953 0.440684 0.455093 0.462879 0.473791 0.486424 0.493524 0.522691 0.536267 0.569822 0.570609 0.586328 0.589678 0.611727 0.641238 0.664611 0.709411 0.719910 0.732402 0.756652 0.784228 0.797765 0.830434 0.845635 0.862528 0.869351 0.880033 0.889534 0.910221 0.951541 0.954361 0.976544 1.005654 1.012866 1.020174 1.056097 1.065917 1.076789 1.078484 1.082370 1.094465 1.095648 1.113077 1.144048 1.146007 1.165463 1.190054 1.222214 1.261506 1.282352 1.299469 1.327784 1.345423 1.389389 1.429810 1.470778 1.688599 1.734566 22.314636 22.391448 22.495839 22.587048 22.592885 22.619278 22.635489 22.636923 22.651122 22.694861 22.738034 22.832147 31.502849 41.518420 41.543895 29.116349 29.117430 22.044448 15.958848 15.959944 15.955954 15.954997 15.955600 15.955763 15.955639 15.956607 15.954572 15.955618 15.953827 15.955981 2.407351 2.774438 2.022751 1.520768 1.534096 1.480320 1.553993 1.417997 1.595041 1.443140 1.643262 1.553079 1.515579 1.604148 1.550828 1.502531 1.147582 1.219575 1.544340 1.006231 2.018291 1.136177 1.307336 0.953052 1.438107 1.344587 0.977570 1.295714 1.278084 1.256553 1.177342 1.145407 1.228507 1.951244 1.566537 1.475049 1.482932 2.238285 2.458925 1.186598 1.525799 1.870411 1.396288 2.104227 1.870925 1.740503 1.165147 1.326120 1.525739 1.179126 1.021248 1.140171 1.086659 1.074233 1.435717 1.303527 1.135974 1.035445 1.084456 1.117921 1.300991 1.479689 1.125499 1.373015 1.212354 1.318426 1.388989 1.258525 1.588092 1.875745 1.110502 1.825029 1.065029 1.235732 1.507252 1.422224 1.324425 1.549119 1.467345 1.305453 1.436147 1.446757 1.821888 1.806167 1.885508 2.084032 1.269570 1.634011 2.425476 2.166791 1.387761 2.114847 2.229469 2.034118 2.003386 1.426666 2.565927 2.607049 1.541933 2.317469 1.780658 1.968334 1.508129 2.613008 2.726992 2.459500 1.599950 2.716923 2.167811 2.105721 3.303142 2.503076 2.458913 2.272199 2.645504 2.493857 2.412937 2.468174 2.730446 2.656864 2.653592 2.887153 2.961388 2.982267 3.080294 3.085832 2.972552 2.905648 2.899938 2.798733 2.503900 2.713085 2.472465 2.541734 2.624115 2.636540 2.742808 2.619689 2.871275 2.662856 2.585628 2.809170 2.923901 2.812387 3.040650 2.836995 3.000490 2.931361 2.695331 2.736763 3.221531 3.571911 4.995161 5.258469 57.411432 57.395709 57.404958 57.408549 57.413979 57.382080 57.394385 57.396962 57.394211 57.392274 57.397963 57.387235 80.072521 105.848132 105.843391 6.684614461411D+02 PT776S 2018-03-25T03:08:42.000+02:00 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 N 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 H -0.301110 -0.243712 -0.492239 0.203874 0.147562 0.351213 0.328557 -0.487019 -0.382877 -0.883968 -0.892690 -0.864661 0.247988 -0.220084 -0.684708 0.235521 0.298087 0.235212 0.235237 0.258174 0.268984 0.236099 0.235683 0.228124 0.237639 0.228138 0.348471 0.227381 0.227373 0.212447 0.230651 0.230651 0.00000 -9.94451 -9.91130 -9.90888 -9.90254 -9.90113 -9.89434 -9.89147 -9.89036 -9.88779 -9.88695 -1.00379 -0.92325 -0.86740 -0.77347 -0.71148 -0.70284 -0.68766 -0.64766 -0.62404 -0.60356 -0.57798 -0.54775 -0.52310 -0.49981 -0.49180 -0.45602 -0.43312 -0.42426 -0.40688 -0.39599 -0.38392 -0.38203 -0.37093 -0.36856 -0.35826 -0.35676 -0.35377 -0.35187 -0.34666 -0.33931 -0.32628 -0.32453 -0.30573 -0.30486 -0.29847 -0.28842 -0.25775 -0.24690 -0.22453 -0.20593 -0.18168 -0.03459 -0.02720 0.01442 0.05051 0.06756 0.08883 0.09115 0.09953 0.10372 0.11197 0.11222 0.11840 0.13028 0.14051 0.14789 0.15403 0.15981 0.16493 0.16497 0.16797 0.17456 0.17532 0.18546 0.19173 0.19454 0.19731 0.20177 0.22017 0.22958 0.23547 0.24625 0.25201 0.26164 0.27094 0.27175 0.28219 0.28503 0.29649 0.30052 0.30763 0.30771 0.31239 0.32281 0.32308 0.33934 0.34883 0.36194 0.37573 0.38002 0.38959 0.39450 0.40405 0.41428 0.43094 0.43515 0.43795 0.44068 0.45509 0.46288 0.47379 0.48642 0.49352 0.52269 0.53627 0.56982 0.57061 0.58633 0.58968 0.61173 0.64124 0.66461 0.70941 0.71991 0.73240 0.75665 0.78423 0.79777 0.83043 0.84563 0.86253 0.86935 0.88003 0.88953 0.91022 0.95154 0.95436 0.97654 1.00565 1.01287 1.02017 1.05610 1.06592 1.07679 1.07848 1.08237 1.09446 1.09565 1.11308 1.14405 1.14601 1.16546 1.19005 1.22221 1.26151 1.28235 1.29947 1.32778 1.34542 1.38939 1.42981 1.47078 1.68860 1.73457 22.31464 22.39145 22.49584 22.58705 22.59289 22.61928 22.63549 22.63692 22.65112 22.69486 22.73803 22.83215 31.50285 41.51842 41.54390 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 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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 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|17 H 1S|2S|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 1.13239 0.85933 0.94811 0.89695 0.96622 1.16077 1.29087 0.17654 0.40016 0.48699 1.13252 0.85919 0.97312 0.85567 1.29243 1.02489 1.06782 0.43479 0.22397 0.40844 1.15907 0.83119 0.81917 0.73975 0.96459 0.99478 1.17979 0.11262 0.18541 0.48344 1.17440 0.81388 0.74893 0.45514 0.89700 0.90287 0.77482 -0.12721 -0.06003 0.22175 1.17433 0.81391 0.74455 0.43073 0.91315 0.87615 0.80538 -0.03583 -0.08376 0.23684 1.17439 0.81397 0.75253 0.40502 0.89423 0.90819 0.77652 -0.06059 -0.21375 0.21763 1.17436 0.81398 0.76036 0.34373 0.80247 0.95192 0.82382 -0.07453 -0.13523 0.20597 1.17439 0.81402 0.75136 0.55374 0.91789 0.93070 0.76385 0.11056 0.16588 0.26047 1.17432 0.81406 0.74885 0.55582 0.94516 0.91703 0.77423 0.09990 0.11662 0.24430 1.17418 0.81427 0.72005 0.74471 0.90814 0.90734 0.91749 0.23285 0.22783 0.22372 1.17417 0.81428 0.71748 0.75994 0.93346 0.88613 0.91594 0.29398 0.17432 0.21518 1.17420 0.81429 0.72219 0.73368 0.88328 0.92535 0.91902 0.17203 0.28336 0.22158 1.17450 0.81430 0.79941 0.14523 0.82924 0.85398 0.78830 0.09935 0.08355 0.16050 1.17444 0.81423 0.75034 0.59744 0.70365 0.89079 0.97906 0.01500 0.08825 0.19891 1.17422 0.81436 0.72608 0.68161 0.89197 0.89304 0.93412 0.16367 0.16401 0.23147 0.51699 0.25455 0.50751 0.19496 0.50897 0.25779 0.50894 0.25777 0.51432 0.23124 0.51285 0.21976 0.50760 0.25897 0.50761 0.25901 0.50893 0.26315 0.51271 0.25357 0.50892 0.26317 0.49155 0.15688 0.51338 0.25905 0.51338 0.25905 0.50749 0.28070 0.50877 0.26306 0.50877 0.26306 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 N 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 H -0.318330 -0.272821 -0.469811 0.198444 0.124556 0.331864 0.333146 -0.442855 -0.390302 -0.870585 -0.884876 -0.848976 0.251645 -0.212125 -0.674561 0.228464 0.297534 0.233246 0.233292 0.254447 0.267391 0.233433 0.233380 0.227918 0.233716 0.227910 0.351573 0.227564 0.227565 0.211811 0.228170 0.228172 0.00000 -4.43078677e-02 -1.16550464e+00 -5.99724977e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1126 -2.9624 -0.0015 2.9646 -71.7446 -88.4947 -92.6647 -2.2622 -0.0017 -0.0034 12.5567 -4.1934 -8.3633 -2.2622 -0.0017 -0.0034 56.4922 1.0498 0.0761 -20.5752 2.9316 0.0279 9.0593 -0.5480 0.0169 -0.0028 -4775.4125 -1003.8075 -127.4741 53.9391 0.0707 -6.2444 -0.0123 -0.0020 0.0010 -1079.1604 -922.2844 -193.4608 -0.0586 -0.0276 17.9606 0 -671.8334846 9.191E-9 2.3E-4 9.3356336,-3.1176881,-6.2179455,-1.6818539,-0.0012434,-0.0025475 C01 [X(C12H17N1O2)] -0.0443079 -1.1655046 -0.0005997 @ 0.000013756 0.001020898 -0.000027111 -0.000008414 -0.000238554 -0.000043598 0.000727033 0.000355587 -0.000024073 0.000284012 -0.000214382 0.000007099 -0.000107450 0.000283481 -0.000003257 0.000073574 -0.000303625 0.000000506 -0.000511852 -0.000188496 -0.000010982 0.000195013 0.000062660 0.000001599 -0.000428654 -0.000036517 -0.000004796 -0.000159267 0.000041426 0.000002503 0.000091685 -0.000029941 0.000003570 0.000021474 0.000206395 -0.000001900 -0.000874463 -0.000654042 0.000111898 0.000022138 -0.000507939 -0.000008563 0.000158468 0.000166425 -0.000000615 0.000041246 -0.000138646 -0.000000220 0.000202864 0.000000266 0.000002049 -0.000031164 0.000192101 0.000125475 -0.000027148 0.000192433 -0.000128328 0.000197541 -0.000274705 0.000000204 0.000178049 0.000034313 -0.000008716 -0.000167040 0.000079198 0.000170657 -0.000164598 0.000088097 -0.000169873 0.000134254 0.000137633 -0.000130280 -0.000155018 -0.000249550 -0.000000901 0.000134675 0.000137439 0.000133010 -0.000121710 -0.000101204 0.000002074 0.000043983 -0.000033097 0.000068811 0.000039848 -0.000034782 -0.000066846 0.000171084 -0.000164853 0.000000288 0.000013388 0.000085945 -0.000258601 0.000012691 0.000086034 0.000258917 190.13389999999993 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000280266 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10143.inp" -scrdir="/scratch/" chk=000280266-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 000280266 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 14 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 1 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 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 1.0078250 0 0 2 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 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| 0.001023 0.000229 0.012778 0.004944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.446472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.6350936797 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358862 0.000000 2.255815 2.380586 0.000000 5.999115 5.459933 3.749742 0.000000 4.650372 4.457082 2.441460 1.425585 0.000000 6.484115 5.407749 4.270283 1.429781 2.473698 0.000000 3.650712 3.052711 1.425119 2.466787 1.430415 2.845811 0.000000 5.780648 4.310920 3.751214 2.447899 2.824047 1.415482 2.430459 0.000000 4.392954 2.956709 2.481923 2.852594 2.471598 2.470998 1.414581 1.407179 0.000000 7.180125 6.908727 4.993870 1.524517 2.553062 2.560307 3.864217 3.849373 4.377109 0.000000 4.635610 5.178664 2.827805 2.574457 1.523805 3.882097 2.545519 4.347446 3.853786 2.981269 0.000000 7.998962 6.802369 5.792067 2.584148 3.884570 1.522188 4.367239 2.533548 3.846950 3.004732 5.158591 0.000000 1.414313 1.256460 1.384421 4.985182 3.769388 5.261711 2.527092 4.432821 3.029394 6.315321 4.191678 6.752459 0.000000 1.489159 2.756458 3.627337 7.366430 6.064134 7.706974 4.941950 6.835316 5.428582 8.611432 6.124002 9.195787 2.445284 0.000000 2.417896 4.250340 4.663025 8.384258 7.004915 8.901623 6.067787 8.156615 6.754837 9.492625 6.758754 10.415241 3.725617 1.525453 0.000000 6.500976 4.728383 4.637308 3.440746 3.920785 2.171167 3.420250 1.096742 2.160622 4.728496 5.444112 2.714606 5.102671 7.405595 8.807070 0.000000 4.144016 2.228440 2.723076 3.943879 3.458197 3.460726 2.174773 2.182198 1.091294 5.468389 4.719579 4.715622 2.730526 4.923368 6.358479 2.500375 0.000000 7.301261 7.240434 5.209620 2.190738 2.880322 3.300968 4.229752 4.503637 4.895380 1.107179 2.947250 3.765829 6.553255 8.752699 9.537502 5.408923 5.966142 0.000000 7.303541 7.241284 5.211618 2.190770 2.881793 3.299696 4.230922 4.502762 4.895521 1.107211 2.949996 3.763435 6.554955 8.754636 9.540004 5.407571 5.966327 1.780726 0.000000 8.123165 7.630471 5.894631 2.183800 3.473978 2.654823 4.649946 4.065234 4.891324 1.100639 4.072600 2.487975 7.162415 9.521512 10.474447 4.751957 5.963894 1.777667 1.777661 0.000000 5.711837 6.251260 3.918881 2.689178 2.187968 4.114416 3.473788 4.884445 4.657069 2.482273 1.099486 5.155627 5.288597 7.200967 7.769222 5.964123 5.612197 2.280158 2.281959 3.566138 0.000000 4.318939 5.128426 2.815120 3.311423 2.193087 4.533168 2.875063 4.861458 4.214588 3.739467 1.109771 5.837279 4.064686 5.780807 6.305491 5.936380 4.963183 3.430136 3.870147 4.808206 1.772037 0.000000 4.316334 5.125672 2.813122 3.312433 2.193053 4.533712 2.873836 4.861129 4.213530 3.741552 1.109758 5.838260 4.062224 5.777842 6.302808 5.935976 4.961714 3.868890 3.435439 4.811016 1.771897 1.790928 0.000000 8.519672 7.434787 6.303048 2.928807 4.269933 2.194148 4.904970 3.278823 4.514531 2.993657 5.400540 1.107202 7.321106 9.752588 10.927062 3.488113 5.406398 3.912389 3.481042 2.309513 5.262068 6.221360 5.960913 0.000000 8.357792 6.880522 6.242786 3.486160 4.642327 2.168686 4.838410 2.602834 4.009744 4.092958 6.028760 1.103738 7.029789 9.438146 10.748789 2.313510 4.681820 4.833164 4.830493 3.581794 6.141541 6.666158 6.666654 1.782275 0.000000 8.519379 7.434574 6.302804 2.929243 4.270271 2.194138 4.904860 3.278409 4.514138 2.994533 5.401199 1.107217 7.320772 9.752361 10.926786 3.487470 5.405826 3.485074 3.911392 2.309046 5.263586 5.959918 6.223062 1.780845 1.782271 0.000000 2.264298 3.217131 1.020862 4.006252 2.585955 4.809948 2.103454 4.533047 3.381418 5.016677 2.372310 6.316474 2.028658 3.751940 4.479501 5.496844 3.733203 5.101358 5.104227 6.019207 3.455442 2.196094 2.194532 6.749641 6.896132 6.749360 0.000000 2.118283 2.692863 3.949773 7.580249 6.346914 7.800696 5.146988 6.840010 5.460066 8.881441 6.546172 9.252598 2.695010 1.105378 2.199001 7.318992 4.847178 8.976678 9.154041 9.743551 7.628631 6.116869 6.370449 9.914100 9.418551 9.751858 4.218337 0.000000 2.118300 2.693062 3.949624 7.579845 6.346341 7.800583 5.146763 6.840145 5.460241 8.880885 6.545148 9.252549 2.695255 1.105379 2.199003 7.319333 4.847725 9.151606 8.977423 9.743467 7.627130 6.372575 6.112791 9.751986 9.418577 9.913856 4.218135 1.789586 0.000000 3.389086 4.882288 5.643261 9.388080 8.030051 9.826237 7.019775 8.993936 7.586774 10.540658 7.846410 11.327201 4.579465 2.163174 1.105228 9.566020 7.077922 10.602231 10.604527 11.503972 8.865937 7.393310 7.390440 11.860262 11.596377 11.860023 5.541717 2.544280 2.544265 0.000000 2.674614 4.678999 4.768665 8.385522 6.990372 8.997695 6.172524 8.347791 6.970816 9.410408 6.609608 10.512245 4.011519 2.179677 1.103912 9.056803 6.672085 9.496276 9.329544 10.418139 7.571833 6.257696 5.993301 10.921202 10.907018 11.066049 4.451435 3.114337 2.547917 1.791148 0.000000 2.674616 4.678881 4.768808 8.385911 6.990918 8.997808 6.172730 8.347690 6.970688 9.410960 6.610657 10.512303 4.011363 2.179669 1.103911 9.056532 6.671690 9.327596 9.499893 10.418243 7.573383 5.996743 6.256291 11.066427 10.907007 10.920960 4.451656 2.547887 3.114333 1.791147 1.792191 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,10,11,14,8,9,6,4,5,7,13,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s4;s5;s6;s1s2s3;s1;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4814144 0.2566581 0.2202921 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= 7750 NPrTT= 39147 LenC2= 6908 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.464466901059 -671.418024838369 0.046442062689 -671.686535825820 -0.268510987451 -671.648569442815 0.037966383005 -671.785998192612 -0.137428749797 -671.832742933400 -0.046744740789 -671.833334284808 -0.000591351408 -671.833554858553 -0.000220573745 -671.833563885727 -0.000009027174 -671.833481518386 0.000082367341 -671.833480932117 0.000000586269 -671.833481885932 -0.000000953815 -671.833481929254 -0.000000043323 -671.833481950921 -0.000000021667 -671.833481955413 -0.000000004492 -671.833481955549 -0.000000000136 -671.833481955570 -0.000000000021 -671.833481955577 -0.000000000007 -671.833481956 18 6.684614648774e+02 -3.490844654632e+03 1.187914614119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023867. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 3.68D+02 1.40D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.12D+02 2.53D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 4.13D-01 8.08D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.42D-04 1.85D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 2.68D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 1.68D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 8.58D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.970 -1.413 150.274 -0.001 -0.004 82.194 345.661 3.782 296.940 -0.003 -0.028 130.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.600S 2018-03-25T03:14:54.000+02:00 -18.79580 -18.74668 -14.03972 -10.04396 -9.95294 -9.94450 -9.91130 -9.90888 -9.90254 -9.90113 -9.89434 -9.89147 -9.89036 -9.88779 -9.88694 -1.00379 -0.92325 -0.86740 -0.77347 -0.71148 -0.70284 -0.68766 -0.64766 -0.62404 -0.60356 -0.57798 -0.54775 -0.52310 -0.49981 -0.49180 -0.45601 -0.43312 -0.42426 -0.40688 -0.39599 -0.38392 -0.38203 -0.37092 -0.36856 -0.35826 -0.35676 -0.35377 -0.35187 -0.34666 -0.33931 -0.32628 -0.32453 -0.30573 -0.30486 -0.29846 -0.28842 -0.25775 -0.24690 -0.22453 -0.20593 -0.18168 -0.03459 -0.02720 0.01442 0.05051 0.06756 0.08883 0.09115 0.09954 0.10372 0.11197 0.11222 0.11840 0.13028 0.14051 0.14789 0.15403 0.15981 0.16493 0.16497 0.16797 0.17457 0.17533 0.18546 0.19173 0.19454 0.19731 0.20177 0.22017 0.22958 0.23547 0.24625 0.25201 0.26164 0.27094 0.27175 0.28219 0.28503 0.29649 0.30053 0.30763 0.30771 0.31239 0.32282 0.32308 0.33934 0.34883 0.36194 0.37573 0.38002 0.38960 0.39450 0.40406 0.41428 0.43095 0.43516 0.43795 0.44068 0.45510 0.46288 0.47380 0.48643 0.49353 0.52269 0.53627 0.56982 0.57061 0.58633 0.58968 0.61173 0.64124 0.66461 0.70941 0.71991 0.73240 0.75665 0.78423 0.79777 0.83043 0.84564 0.86253 0.86935 0.88003 0.88953 0.91022 0.95154 0.95436 0.97654 1.00565 1.01287 1.02017 1.05610 1.06592 1.07679 1.07848 1.08237 1.09446 1.09565 1.11308 1.14405 1.14601 1.16546 1.19005 1.22221 1.26151 1.28235 1.29947 1.32778 1.34542 1.38939 1.42981 1.47078 1.68860 1.73457 22.31464 22.39145 22.49584 22.58705 22.59289 22.61928 22.63549 22.63692 22.65112 22.69486 22.73804 22.83215 31.50285 41.51842 41.54389 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 N 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 H -0.318332 -0.272824 -0.469822 0.198394 0.124571 0.331890 0.333181 -0.442855 -0.390311 -0.870592 -0.884892 -0.848978 0.251657 -0.212130 -0.674562 0.228464 0.297537 0.233251 0.233296 0.254450 0.267393 0.233434 0.233381 0.227916 0.233714 0.227907 0.351574 0.227565 0.227565 0.211812 0.228171 0.228173 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 O O N C C C C C C C C C C C C -0.318332 -0.272824 -0.118248 0.198394 0.124571 0.331890 0.333181 -0.214391 -0.092773 -0.149595 -0.150684 -0.159440 0.251657 0.243000 -0.006406 0.00000 3.24529567e-02 1.16591727e+00 -5.99972996e-04 2.24969538e+02 -1.41250620e+00 1.50273916e+02 -1.01670057e-03 -4.39222530e-03 8.21944179e+01 -14.9060 0.0004 0.0008 0.0009 5.7919 9.3934 23.0712 49.9536 60.9735 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 8.0055 49.9150 60.9278 81.5532 97.9349 114.4015 149.9816 174.3174 194.4533 196.2362 216.7847 249.1995 253.8901 270.3426 317.6271 329.8324 359.7881 362.4238 379.4051 476.0739 502.8436 506.8722 543.0449 583.3480 640.9639 642.4037 699.4814 706.0883 743.0112 756.8945 800.0100 841.3806 843.0816 875.4612 912.9372 972.9633 977.0771 999.1312 1016.1966 1038.7484 1039.7771 1051.6278 1071.5127 1087.7089 1112.6111 1140.4568 1164.9809 1189.8520 1206.8457 1248.5119 1263.6148 1300.2147 1351.6020 1367.1746 1391.1815 1397.8540 1398.5606 1403.2575 1421.6466 1446.1479 1463.3124 1465.9028 1467.3298 1476.4774 1485.6998 1486.6271 1490.4684 1504.8743 1505.4656 1525.4674 1600.7396 1613.9982 1666.1428 2950.7813 2966.6543 2971.5562 2992.6901 3005.8872 3014.5215 3040.1845 3040.7494 3063.0668 3075.8619 3090.6437 3102.6806 3103.5607 3111.3619 3124.2787 3189.5533 3557.6101 2.4436 3.1561 5.4306 3.7586 1.6377 2.7606 1.7186 1.7509 4.3179 1.3336 1.1211 4.7049 1.1866 2.4088 5.7683 2.9217 4.0550 2.7430 3.5004 4.1425 3.4285 3.1856 4.8895 2.7933 4.7452 1.3922 5.8957 5.8831 3.4720 4.8676 1.0936 2.9733 1.3257 3.5696 2.6833 1.3172 2.5155 1.3567 1.3953 2.6161 1.5107 1.6568 2.0311 2.5670 2.1757 1.4657 2.8065 1.4604 4.1622 1.1299 1.8759 3.3306 1.7051 2.9748 1.2492 1.2605 1.2432 1.2229 3.3433 1.8419 1.0409 1.0472 1.1310 1.0569 1.0458 1.2921 1.0893 1.3075 1.0485 1.8683 5.1138 6.5488 8.2004 1.0425 1.0377 1.0405 1.0354 1.0580 1.0976 1.0973 1.0977 1.1067 1.0978 1.0986 1.1027 1.0939 1.0914 1.0908 1.0943 1.0752 0.0001 0.0046 0.0119 0.0147 0.0093 0.0213 0.0228 0.0313 0.0962 0.0303 0.0310 0.1721 0.0451 0.1037 0.3429 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