Gaussian 09 GINC-KIMIK2031 CBGUSER 000188454 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4559.inp" -scrdir="/scratch/" chk=000188454.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188454 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 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 15.9949146 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 14 14 15 15 15 16 16 3 5 13 15 4 7 8 9 17 6 11 9 10 18 19 20 21 22 23 24 12 25 13 26 13 14 16 27 28 29 30 31 32 1.4974 1.3536 1.3717 1.4503 1.5012 1.5266 1.5265 1.3404 1.087 1.4144 1.408 1.4535 1.4043 1.0977 1.0942 1.0981 1.0942 1.0981 1.0977 1.0904 1.3955 1.0931 1.3925 1.0837 1.4305 1.4656 1.3353 1.0978 1.0977 1.0939 1.094 1.0784 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 1 1 1 4 4 7 3 3 9 1 1 6 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 6 6 6 12 5 5 13 10 10 13 2 2 11 12 12 16 2 2 2 28 28 29 14 14 31 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 5 15 4 7 8 7 8 8 9 17 17 6 11 11 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 12 25 25 13 26 26 13 14 14 11 12 12 16 27 27 28 29 30 29 30 30 31 32 32 120.929 118.2041 113.751 102.5497 102.4382 111.998 112.0435 113.3713 123.1676 114.4291 122.4033 123.3397 114.8708 121.7894 118.1697 118.4839 123.3463 111.1251 111.7868 110.9054 107.9277 106.8301 108.0639 111.7857 110.9002 111.1248 108.0604 107.943 106.8253 120.6384 122.0319 117.3298 121.8914 118.9163 119.1919 117.7257 119.0146 123.2598 117.5939 122.7124 119.6927 124.2626 113.2223 122.5151 125.2913 114.1967 120.5112 101.6607 110.249 110.2011 111.1873 111.1447 111.9456 124.3867 122.7341 112.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 15 15 13 13 13 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 17 17 1 1 11 11 1 1 6 6 5 5 10 10 5 5 9 9 6 6 25 25 5 5 26 26 10 10 14 14 10 10 13 13 12 12 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 3 3 3 5 5 13 13 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 4 7 8 6 11 11 12 28 29 30 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 24 6 24 9 10 9 10 13 26 13 26 4 24 4 24 12 25 12 25 13 14 13 14 2 12 2 12 2 11 2 11 16 27 16 27 31 32 31 32 -0.7751 120.3697 -121.903 0.4385 -179.6857 -0.4633 179.6301 -179.8316 -61.8314 62.2376 0.6114 -179.4383 -115.0974 64.8529 116.2091 -63.8406 -71.5032 167.8454 47.1724 50.8371 -69.8142 169.5128 178.8282 58.1768 -62.4962 -167.8085 -47.1444 71.5216 69.8964 -169.4395 -50.7735 -58.071 62.5931 -178.7409 -0.0911 179.946 179.9625 -0.0004 0.1337 -179.9472 -179.7337 0.1854 -179.9521 0.0857 -0.0742 179.9636 -0.3121 179.6525 179.7731 -0.2623 -0.0707 -179.8492 179.8439 0.0654 -0.1435 -179.785 179.6344 -0.007 179.9473 -0.1545 -0.0922 179.806 -179.8295 0.2621 -0.1768 179.9148 -12.7103 167.6218 167.6556 -12.0124 -0.4746 179.8564 179.1738 -0.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 8256 NPrTT= 42000 LenC2= 7546 LenP2D= 25091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00304 0.00418 0.00775 0.01015 0.01545 0.01704 0.01737 0.01823 0.01871 0.01945 0.01979 0.02007 0.02039 0.02073 0.02091 0.02097 0.02115 0.02265 0.02869 0.02952 0.04801 0.05625 0.05663 0.05706 0.05722 0.06324 0.08961 0.10005 0.10593 0.14556 0.14995 0.15563 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16032 0.16058 0.16215 0.16603 0.18040 0.22045 0.22659 0.23573 0.23988 0.24932 0.25011 0.25288 0.26767 0.29319 0.29793 0.30298 0.31808 0.32408 0.33895 0.33923 0.33939 0.33961 0.33983 0.34069 0.34333 0.34358 0.34363 0.34453 0.34602 0.34855 0.35202 0.35793 0.36114 0.36564 0.37285 0.37722 0.38681 0.39724 0.41335 0.42403 0.44177 0.46309 0.47360 0.49413 0.53118 0.56521 0.58958 RFO step: Lambda=-5.65967569D-08. 1 2 0.00124258 0.00000081 0.00000045 0.00000011 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 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 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 2.86996 2.63702 2.65211 2.76631 2.87340 2.92010 2.91949 2.57326 2.07220 2.69192 2.66199 2.76462 2.66839 2.08431 2.08903 2.08650 2.08908 2.08648 2.08424 2.07229 2.67649 2.07209 2.67113 2.06429 2.71357 2.78612 2.57735 2.07159 2.07851 2.09211 2.09215 2.07251 2.06905 2.12343 2.06025 1.96514 1.83455 1.83105 1.94063 1.94107 1.94634 2.15716 2.00962 2.11640 2.14150 2.03118 2.11050 2.06146 2.06297 2.15876 1.92877 1.92636 1.91905 1.89412 1.89838 1.89649 1.92754 1.91866 1.92776 1.89634 1.89481 1.89807 2.11756 2.10062 2.06501 2.14717 2.06224 2.07378 2.08487 2.06362 2.13470 2.03914 2.15576 2.08829 2.14069 2.02077 2.12172 2.21979 1.99967 2.06373 1.83424 1.94231 1.94156 1.91552 1.91569 1.91312 2.14903 2.10647 2.02769 -0.01640 2.09881 -2.12987 0.01349 -3.13155 0.00280 -3.13841 3.14063 -1.07029 1.06855 0.01044 -3.13191 -2.04307 1.09776 2.05982 -1.08253 -1.12490 3.06299 0.97098 1.00629 -1.08901 3.10217 -3.09957 1.08832 -1.00369 -3.05909 -0.96677 1.12783 1.09485 -3.09601 -1.00141 -1.08223 1.01009 3.10469 -0.00105 3.14048 3.14135 -0.00031 -0.00284 3.13727 -3.14084 -0.00072 -3.13773 0.00274 0.00048 3.14095 -0.00350 3.13816 3.13966 -0.00187 0.00026 -3.14107 3.14029 -0.00104 0.00041 -3.14105 -3.14144 0.00028 -3.14096 0.00023 0.00180 -3.14019 3.14056 -0.00066 -0.00116 3.14080 -0.00565 3.13619 3.13608 -0.00526 -0.00078 3.14119 3.14055 -0.00066 0.00009 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00029 -0.00004 0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00006 -0.00005 -0.00009 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00002 -0.00005 -0.00015 -0.00009 0.00018 0.00012 -0.00005 0.00006 0.00002 -0.00008 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00012 -0.00013 -0.00018 0.00010 0.00009 0.00002 -0.00016 -0.00016 0.00011 0.00003 0.00010 0.00009 0.00001 -0.00014 0.00013 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00012 -0.00008 -0.00004 -0.00011 0.00011 0.00000 -0.00006 -0.00001 0.00000 0.00004 0.00006 -0.00002 -0.00020 -0.00004 0.00024 0.00047 0.00057 0.00041 -0.00034 -0.00025 0.00046 0.00040 -0.00034 -0.00034 -0.00037 -0.00035 -0.00030 -0.00025 -0.00020 -0.00041 -0.00036 -0.00073 -0.00085 -0.00067 -0.00078 -0.00089 -0.00071 -0.00052 -0.00063 -0.00045 0.00051 0.00034 0.00042 0.00056 0.00039 0.00047 0.00027 0.00010 0.00018 0.00007 0.00005 0.00001 -0.00001 0.00002 0.00007 -0.00007 -0.00002 -0.00007 -0.00010 0.00001 -0.00002 0.00012 0.00014 0.00007 0.00009 0.00002 0.00005 0.00007 0.00010 -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00009 0.00003 0.00051 0.00046 0.00048 0.00042 0.00002 -0.00005 0.00007 0.00000 0.00027 -0.00001 0.00001 -0.00002 -0.00012 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00004 -0.00012 0.00005 0.00006 0.00002 0.00002 0.00004 0.00002 -0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00005 -0.00001 0.00006 0.00011 -0.00006 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00006 0.00006 0.00149 0.00147 0.00146 -0.00099 -0.00089 0.00056 0.00044 -0.00046 -0.00048 -0.00046 -0.00110 -0.00093 -0.00097 -0.00079 -0.00105 -0.00088 -0.00012 -0.00015 -0.00015 -0.00021 -0.00024 -0.00023 -0.00012 -0.00016 -0.00015 -0.00030 -0.00026 -0.00027 -0.00030 -0.00026 -0.00027 -0.00041 -0.00037 -0.00038 0.00018 0.00019 -0.00001 0.00001 -0.00006 0.00010 -0.00016 0.00001 -0.00010 -0.00013 -0.00001 -0.00004 0.00048 0.00046 0.00030 0.00028 -0.00004 -0.00015 0.00014 0.00002 0.00007 0.00000 0.00018 0.00011 -0.00007 0.00005 -0.00004 0.00008 0.00003 -0.00008 0.00010 -0.00001 0.00048 0.00057 0.00041 0.00049 0.00008 0.00018 -0.00001 0.00009 0.00055 -0.00005 0.00007 0.00002 -0.00014 -0.00006 0.00003 0.00001 0.00002 0.00007 -0.00007 -0.00011 -0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00010 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00010 -0.00008 -0.00008 -0.00027 -0.00004 0.00024 0.00014 -0.00003 0.00010 0.00004 -0.00014 0.00007 0.00000 -0.00007 -0.00002 0.00003 -0.00001 0.00011 -0.00011 -0.00022 0.00012 0.00009 0.00002 -0.00011 -0.00016 0.00007 0.00004 0.00007 0.00010 0.00004 -0.00020 0.00016 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00008 -0.00006 0.00007 -0.00009 0.00002 -0.00001 0.00005 -0.00004 -0.00011 0.00000 0.00000 0.00004 0.00009 -0.00001 -0.00020 -0.00011 0.00030 0.00196 0.00204 0.00187 -0.00132 -0.00115 0.00102 0.00084 -0.00080 -0.00082 -0.00084 -0.00145 -0.00123 -0.00122 -0.00099 -0.00146 -0.00124 -0.00085 -0.00100 -0.00081 -0.00098 -0.00113 -0.00095 -0.00064 -0.00079 -0.00061 0.00021 0.00008 0.00015 0.00026 0.00013 0.00020 -0.00014 -0.00027 -0.00020 0.00024 0.00024 0.00001 0.00000 -0.00004 0.00017 -0.00023 -0.00002 -0.00018 -0.00023 0.00000 -0.00005 0.00059 0.00060 0.00037 0.00037 -0.00002 -0.00010 0.00021 0.00013 0.00007 -0.00004 0.00015 0.00004 -0.00013 0.00006 -0.00007 0.00011 0.00008 -0.00009 0.00019 0.00002 0.00099 0.00103 0.00088 0.00092 0.00010 0.00013 0.00007 0.00010 2.87051 2.63698 2.65219 2.76633 2.87325 2.92004 2.91952 2.57327 2.07222 2.69199 2.66193 2.76451 2.66835 2.08427 2.08904 2.08649 2.08909 2.08648 2.08420 2.07230 2.67650 2.07208 2.67114 2.06431 2.71348 2.78609 2.57740 2.07159 2.07850 2.09212 2.09215 2.07249 2.06901 2.12334 2.06017 1.96506 1.83428 1.83101 1.94087 1.94120 1.94631 2.15726 2.00966 2.11627 2.14158 2.03118 2.11043 2.06144 2.06300 2.15875 1.92887 1.92625 1.91883 1.89424 1.89847 1.89651 1.92743 1.91851 1.92782 1.89638 1.89488 1.89817 2.11761 2.10041 2.06517 2.14717 2.06222 2.07380 2.08491 2.06362 2.13465 2.03912 2.15583 2.08823 2.14076 2.02068 2.12174 2.21978 1.99972 2.06368 1.83412 1.94231 1.94156 1.91555 1.91578 1.91312 2.14883 2.10636 2.02799 -0.01444 2.10084 -2.12800 0.01216 -3.13269 0.00382 -3.13757 3.13983 -1.07111 1.06771 0.00899 -3.13314 -2.04429 1.09677 2.05836 -1.08377 -1.12575 3.06199 0.97017 1.00531 -1.09014 3.10122 -3.10021 1.08753 -1.00429 -3.05888 -0.96669 1.12798 1.09511 -3.09588 -1.00121 -1.08238 1.00982 3.10449 -0.00080 3.14072 3.14135 -0.00031 -0.00288 3.13744 -3.14106 -0.00074 -3.13791 0.00251 0.00048 3.14090 -0.00291 3.13876 3.14003 -0.00149 0.00025 -3.14116 3.14049 -0.00092 0.00048 -3.14109 -3.14130 0.00032 -3.14109 0.00029 0.00173 -3.14008 3.14064 -0.00075 -0.00098 3.14082 -0.00466 3.13722 3.13696 -0.00434 -0.00068 3.14133 3.14062 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.005027 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404346e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 14 14 15 15 15 16 16 3 5 13 15 4 7 8 9 17 6 11 9 10 18 19 20 21 22 23 24 12 25 13 26 13 14 16 27 28 29 30 31 32 1.5187 1.3955 1.4034 1.4639 1.5205 1.5453 1.5449 1.3617 1.0966 1.4245 1.4087 1.463 1.4121 1.103 1.1055 1.1041 1.1055 1.1041 1.1029 1.0966 1.4163 1.0965 1.4135 1.0924 1.436 1.4744 1.3639 1.0962 1.0999 1.1071 1.1071 1.0967 1.0949 -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 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 3 13 1 1 1 4 4 7 3 3 9 1 1 6 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 6 6 6 12 5 5 13 10 10 13 2 2 11 12 12 16 2 2 2 28 28 29 14 14 31 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 5 15 4 7 8 7 8 8 9 17 17 6 11 11 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 12 25 25 13 26 26 13 14 14 11 12 12 16 27 27 28 29 30 29 30 30 31 32 32 121.6638 118.0436 112.5945 105.1122 104.9116 111.1899 111.2148 111.517 123.5962 115.1427 121.261 122.699 116.3779 120.9228 118.1128 118.1993 123.6878 110.5103 110.3725 109.9537 108.5253 108.7689 108.6608 110.4401 109.9313 110.4524 108.6523 108.5645 108.7512 121.3274 120.3564 118.3161 123.0237 118.1576 118.8187 119.4543 118.2366 122.3091 116.8341 123.5158 119.6501 122.6526 115.7815 121.5659 127.1843 114.5729 118.2428 105.0941 111.2864 111.2432 109.751 109.7608 109.6139 123.1303 120.6919 116.1778 -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 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 5 5 5 3 3 15 15 13 13 13 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 17 17 1 1 11 11 1 1 6 6 5 5 10 10 5 5 9 9 6 6 25 25 5 5 26 26 10 10 14 14 10 10 13 13 12 12 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 3 3 3 5 5 13 13 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 4 7 8 6 11 11 12 28 29 30 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 24 6 24 9 10 9 10 13 26 13 26 4 24 4 24 12 25 12 25 13 14 13 14 2 12 2 12 2 11 2 11 16 27 16 27 31 32 31 -0.9396 120.2529 -122.0325 0.7728 -179.4245 0.1605 -179.8179 179.9448 -61.3229 61.2234 0.5983 -179.4452 -117.0595 62.897 118.0189 -62.0246 -64.4519 175.4965 55.633 57.6562 -62.3954 177.7412 -177.5921 62.3563 -57.5071 -175.2731 -55.3918 64.62 62.7303 -177.3884 -57.3765 -62.0075 57.8738 177.8857 -0.0601 179.9362 179.986 -0.0177 -0.1626 179.7526 -179.9566 -0.0414 -179.7788 0.1569 0.0277 179.9634 -0.2005 179.8032 179.8894 -0.107 0.0151 -179.97 179.9252 -0.0599 0.0235 -179.9687 -179.9915 0.0163 -179.964 0.0132 0.1031 -179.9197 179.9407 -0.0379 -0.0667 179.9546 -0.3238 179.6906 179.6841 -0.3014 -0.0446 179.9772 179.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.769769 0.000000 1.497383 6.139697 0.000000 2.511273 6.394998 1.501204 0.000000 1.353605 3.689879 2.481517 2.805876 0.000000 2.436644 4.167847 2.902418 2.427972 1.414398 0.000000 2.359213 6.862241 1.526555 2.510136 3.419455 3.936295 0.000000 2.357335 6.875049 1.526507 2.510768 3.429250 3.950532 2.551352 0.000000 2.848501 5.621164 2.500388 1.340383 2.460542 1.453508 3.533403 3.541863 0.000000 3.686732 3.617935 4.305571 3.724462 2.422221 1.404313 5.278661 5.297235 2.515720 0.000000 2.327627 2.443556 3.733171 4.213461 1.408003 2.466011 4.489795 4.499190 3.770921 2.826117 0.000000 4.168470 2.339920 5.147007 4.875415 2.816740 2.447524 6.047754 6.066623 3.795085 1.395542 2.475229 0.000000 3.598063 1.371658 4.876845 5.035517 2.397017 2.801096 5.680176 5.693922 4.253288 2.417306 1.392457 1.430523 0.000000 5.632364 2.697375 6.592144 6.209529 4.281732 3.803262 7.476528 7.496067 5.026908 2.511199 3.798465 1.465587 2.504275 0.000000 5.020846 1.450348 6.499141 7.055274 4.249649 5.090421 7.084310 7.088937 6.505219 4.835971 2.843917 3.686858 2.421854 4.143740 0.000000 6.533644 4.013895 7.296488 6.665110 5.189774 4.403072 8.168247 8.262611 5.375493 3.002839 4.950184 2.488376 3.748978 1.335253 5.454411 0.000000 3.477444 7.473092 2.187428 1.086982 3.891241 3.434597 2.855800 2.848786 2.130649 4.639932 5.298064 5.869930 6.109520 7.149430 8.140858 7.489589 0.000000 2.699358 6.646970 2.177880 2.712631 3.417957 3.773268 1.097696 3.502898 3.441931 4.984127 4.434949 5.745239 5.478454 7.106556 6.964791 7.718736 3.117303 0.000000 3.342286 7.929150 2.183475 2.866826 4.405695 4.755706 1.094199 2.817261 4.070689 6.111640 5.545730 6.996823 6.718478 8.412903 8.169428 9.024068 2.789653 1.772469 0.000000 2.486854 6.831135 2.175401 3.457066 3.690101 4.526956 1.098061 2.838721 4.396485 5.829133 4.487825 6.391867 5.783758 7.829499 6.826000 8.652324 3.889170 1.763136 1.774296 0.000000 3.340727 7.940782 2.183417 2.868231 4.413788 4.768591 2.816438 1.094197 4.079249 6.129028 5.553640 7.014291 6.730771 8.431548 8.173451 9.113406 2.783236 3.820203 2.640707 3.199217 0.000000 2.484152 6.843301 2.175321 3.457410 3.698591 4.539062 2.839408 1.098098 4.403101 5.845772 4.496465 6.409416 5.796653 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0.000000 3.512772 7.575593 2.220655 1.096560 3.939899 3.467961 2.869665 2.863193 2.146264 4.676468 5.348238 5.939052 6.186918 7.222388 8.204364 7.595141 0.000000 2.707109 6.742965 2.190591 2.768935 3.473730 3.853251 1.102971 3.513056 3.519943 5.077559 4.489880 5.859585 5.575420 7.232545 6.993235 7.962688 3.192087 0.000000 3.415205 8.073763 2.190709 2.805578 4.484303 4.780277 1.105467 2.826873 4.035471 6.140694 5.661217 7.086030 6.844604 8.502992 8.288391 9.169457 2.704753 1.792596 0.000000 2.623354 7.114805 2.184351 3.483772 3.888594 4.695464 1.104127 2.780971 4.490693 6.024842 4.737513 6.651342 6.063186 8.102578 7.058064 8.995484 3.885188 1.794245 1.795059 0.000000 3.412878 8.089340 2.191302 2.809497 4.494186 4.794209 2.824987 1.105493 4.046040 6.157907 5.672368 7.103592 6.859671 8.522218 8.302429 9.191632 2.701954 3.839932 2.647734 3.155388 0.000000 2.616622 7.124880 2.183770 3.483507 3.893518 4.702454 2.783431 1.104119 4.494332 6.034271 4.744161 6.661655 6.072473 8.113923 7.068064 9.008952 3.881619 3.786486 3.163298 2.552908 1.794979 0.000000 2.703564 6.773203 2.189538 2.766027 3.492244 3.874197 3.512706 1.102934 3.529308 5.103981 4.513089 5.889164 5.603886 7.263847 7.023152 7.996916 3.177976 4.354491 3.839559 3.785952 1.793029 1.794010 0.000000 3.966145 6.313440 3.535408 2.136852 3.461539 2.205632 4.478076 4.484003 1.096611 2.774279 4.662908 4.187055 4.938967 5.206243 7.312190 5.315007 2.484975 4.337153 4.760070 5.456027 4.770774 5.459389 4.344309 0.000000 4.624584 4.569706 5.013431 4.106115 3.422231 2.158126 6.010669 6.025572 2.752383 1.096502 3.912304 2.169232 3.427957 2.772021 5.863816 2.783566 4.837191 5.669706 6.636185 6.771400 6.654495 6.781152 5.695212 2.538020 0.000000 2.561686 2.766672 4.080160 4.856059 2.152597 3.440062 4.726364 4.735218 4.628970 3.907795 1.092378 3.487957 2.200421 4.714822 2.551454 5.982804 5.927413 4.686197 5.806651 4.583912 5.814082 4.587976 4.704757 5.591593 5.004069 0.000000 6.226193 2.319522 7.360789 7.121244 4.871316 4.658303 8.248380 8.264044 5.988454 3.478398 4.064267 2.172481 2.652503 1.096237 3.696449 2.115873 8.104185 7.848779 9.184248 8.599018 9.201634 8.608894 7.877928 6.214639 3.843141 4.770103 0.000000 6.155951 2.047254 7.656420 8.174350 5.333120 6.113343 8.281294 8.297184 7.555052 5.716234 3.928904 4.451835 3.331880 4.618761 1.099901 5.909076 9.270907 8.044958 9.375053 8.123674 9.390015 8.134332 8.076207 8.263019 6.616866 3.644923 3.848356 0.000000 4.806632 2.131961 6.305059 6.969891 4.184189 5.176952 7.055121 6.734253 6.531544 5.113485 2.842781 4.121101 2.784010 4.768122 1.107097 6.113118 8.051607 7.022097 8.126069 6.846623 7.838803 6.510248 6.466543 7.356681 6.126257 2.343554 4.328038 1.805117 0.000000 4.808663 2.131441 6.302400 6.967537 4.183293 5.174304 6.715462 7.065229 6.529080 5.110085 2.843022 4.118140 2.782662 4.765029 1.107117 6.107669 8.049399 6.433573 7.819955 6.496686 8.133093 6.852209 7.046656 7.354269 6.122318 2.347584 4.327974 1.805242 1.809489 0.000000 6.601771 4.883999 7.169677 6.308121 5.271950 4.231422 8.129530 8.150185 4.952004 2.869081 5.298991 2.865829 4.278448 2.167488 6.343189 1.096724 7.007056 7.698098 8.795970 8.834840 8.820135 8.849839 7.734213 4.606703 2.202436 6.339260 3.116176 6.783304 6.793608 6.786211 0.000000 7.723222 4.714500 8.539885 7.878745 6.331462 5.584380 9.475136 9.494350 6.557235 4.174282 5.954348 3.520725 4.655305 2.140881 6.129088 1.094892 8.676015 9.012634 10.252869 10.050891 10.275214 10.064379 9.046834 6.361621 3.847846 6.855124 2.441602 6.265833 6.707444 6.702591 1.860395 0.000000 0.9360872 0.3200724 0.2521248 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7521 LenP2D= 24911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.271713174829 -692.371660716442 -0.099947541613 -692.533921802989 -0.162261086547 -692.550668593473 -0.016746790484 -692.568835586142 -0.018166992670 -692.570011405329 -0.001175819187 -692.570060620132 -0.000049214803 -692.570077705808 -0.000017085676 -692.570080529323 -0.000002823515 -692.570197783795 -0.000117254473 -692.570198243365 -0.000000459569 -692.570198112091 0.000000131274 -692.570198377547 -0.000000265456 -692.570198392627 -0.000000015080 -692.570198393235 -0.000000000608 -692.570198393294 -0.000000000059 -692.570198393323 -0.000000000028 -692.570198393 17 6.899222190488e+02 -3.752266413807e+03 1.300401866629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92754691e-01 -5.57956740e-01 1.68568984e-02 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 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 0.012294585 -0.008841896 0.000244810 -0.012636533 -0.005995847 0.000832409 0.001663410 -0.011982994 0.001004442 0.016451375 -0.001745291 -0.000006566 -0.020304989 -0.001288263 0.000545609 -0.000017051 0.002507747 0.000293874 0.006416985 -0.000721279 0.007749551 0.006556942 -0.001963221 -0.007424355 -0.015683045 0.007968176 -0.000762765 0.005290935 0.004654086 0.000211147 0.004421980 0.004781503 -0.000545002 -0.003172715 -0.001376494 -0.000138811 -0.004866802 0.014333499 -0.002232146 0.003523942 -0.025901898 -0.003100865 -0.012279585 0.005439705 -0.000264193 -0.011719254 0.021829677 0.001031691 0.004729962 0.004375970 -0.000396598 -0.002739862 0.003186982 0.001894615 0.007120033 0.003138865 -0.000457633 0.000197564 -0.004466750 -0.002676786 0.007107117 0.003159271 -0.000051068 0.000169982 -0.003878157 0.003410922 -0.002778901 0.002822959 -0.002362686 0.001675491 0.004143390 -0.000345768 0.000738281 0.001917876 -0.000872469 0.001361755 -0.005361071 0.000409665 -0.000962043 0.002967699 0.001440044 0.000559185 -0.008407742 0.000602982 0.003821058 -0.006494305 -0.004581230 0.003789498 -0.005655049 0.005331486 0.011553784 0.007020160 0.002720504 -0.012283083 -0.000167309 -0.001504810 0.025901898 0.006848208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.580505576706 -692.580516150356 -0.000010573650 -692.580516062165 0.000000088191 -692.580516191274 -0.000000129108 -692.580516197106 -0.000000005833 -692.580516198334 -0.000000001228 -692.580516198419 -0.000000000085 -692.580516198443 -0.000000000024 -692.580516198415 0.000000000028 -692.580516198 9 6.890802171558e+02 -3.721105421581e+03 1.285325688377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.793813 -18.786237 -9.977915 -9.965158 -9.965085 -9.951660 -9.910518 -9.908454 -9.906362 -9.905255 -9.903199 -9.900275 -9.893698 -9.890359 -9.890316 -9.880927 -0.969784 -0.961039 -0.780131 -0.749740 -0.721969 -0.692835 -0.665915 -0.653622 -0.627332 -0.620997 -0.568007 -0.558428 -0.550239 -0.505014 -0.489277 -0.460820 -0.447240 -0.438281 -0.413864 -0.413807 -0.398406 -0.397517 -0.393549 -0.385732 -0.369050 -0.363629 -0.353132 -0.350322 -0.347222 -0.337468 -0.324589 -0.319853 -0.313481 -0.304916 -0.302280 -0.281956 -0.275921 -0.266609 -0.256280 -0.217078 -0.197374 -0.163064 -0.055732 -0.052262 0.002289 0.040596 0.044831 0.046466 0.087562 0.094344 0.102382 0.113157 0.118100 0.122413 0.127176 0.133973 0.139354 0.145028 0.155399 0.160096 0.167925 0.168013 0.172475 0.175065 0.177498 0.188737 0.197020 0.197167 0.208617 0.213766 0.214547 0.230734 0.233314 0.241007 0.249938 0.264362 0.271352 0.272009 0.284330 0.294166 0.295360 0.302656 0.303613 0.320389 0.322632 0.333281 0.334789 0.339813 0.356127 0.367500 0.367889 0.370364 0.371344 0.387632 0.392264 0.396245 0.401989 0.412126 0.419247 0.421820 0.435344 0.441126 0.441437 0.456639 0.459214 0.470775 0.498107 0.525697 0.535706 0.545168 0.545439 0.572914 0.577729 0.587358 0.598956 0.631669 0.650821 0.666296 0.674429 0.713832 0.748756 0.779176 0.797935 0.802177 0.817484 0.857935 0.866131 0.866687 0.914436 0.922366 0.960160 0.960585 0.971755 0.977380 1.007479 1.028035 1.044410 1.050583 1.058928 1.070920 1.090421 1.096326 1.111532 1.119492 1.133746 1.142457 1.159709 1.185427 1.185803 1.211268 1.238007 1.241088 1.273188 1.305120 1.365737 1.406548 1.438836 1.460430 1.767435 1.836174 22.288881 22.478822 22.508320 22.514298 22.541927 22.578958 22.624851 22.627216 22.645417 22.693974 22.723126 22.749896 22.758675 22.808829 41.550499 41.589283 29.116363 29.116011 15.961584 15.956032 15.954553 15.958279 15.954479 15.952940 15.954821 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1.742127 1.539081 2.217169 2.397504 1.531672 2.026558 1.854723 1.647353 2.525640 1.687860 2.130059 2.787526 2.914223 3.038867 2.330883 2.443837 2.379906 2.405411 2.160966 2.769553 2.458368 2.661002 2.619125 2.787797 2.867677 2.717390 2.871777 3.059882 2.977729 2.975148 2.940764 2.860506 2.784336 2.761587 2.501330 2.715636 2.741388 2.877712 2.600742 2.866776 2.711770 2.585404 2.904251 2.752063 2.825608 2.639194 2.878707 2.580410 2.828204 3.017480 3.265254 2.796158 2.899248 2.996025 3.061331 5.368672 5.478349 57.408203 57.403916 57.400745 57.392778 57.405728 57.403096 57.398553 57.398370 57.390730 57.406009 57.399821 57.393076 57.400361 57.383978 105.842381 105.840371 6.890802171558D+02 PT1898.800S 2017-10-25T16:04:53.000+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 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 -0.276900 -0.262729 0.225917 -0.230835 0.136014 0.429541 -0.713419 -0.713981 -0.361424 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 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 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 1.13234 0.85934 0.94217 0.92269 0.95699 1.17003 1.29704 0.16140 0.38853 0.46809 1.13231 0.85938 0.94317 0.90090 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0.05421 0.24389 1.17435 0.81431 0.74875 0.68767 0.97989 0.68892 0.96580 0.22813 0.05905 0.18749 1.17441 0.81425 0.74903 0.59533 0.93074 0.92674 0.75790 0.22056 0.12341 0.29346 0.51400 0.25387 0.50920 0.25223 0.50882 0.28581 0.50877 0.25912 0.50881 0.28617 0.50875 0.25888 0.50919 0.25217 0.51522 0.24524 0.51604 0.25364 0.51142 0.22611 0.51383 0.22991 0.51304 0.24230 0.51161 0.26412 0.51157 0.26402 0.51590 0.27806 0.51315 0.27682 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 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 -0.298623 -0.269019 0.220453 -0.228142 0.120081 0.447069 -0.687833 -0.688401 -0.354275 -0.601401 -0.558414 0.367450 0.188072 -0.219028 -0.534359 -0.585848 0.232123 0.238571 0.205373 0.232114 0.205014 0.232374 0.238638 0.239544 0.230322 0.262475 0.256259 0.244657 0.224276 0.224405 0.206043 0.210032 0.00000 8.54410041e-01 -4.99941854e-01 2.80997724e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1717 -1.2707 0.0714 2.5172 -86.2982 -82.7063 -99.8762 8.2196 -0.3062 -1.2997 3.3287 6.9206 -10.2493 8.2196 -0.3062 -1.2997 46.7215 -31.8745 -38.1051 -22.6092 -19.8516 -10.7466 10.1553 -16.2049 -10.8644 3.0515 -3941.7365 -1284.3682 -296.8436 143.0972 15.2753 160.9159 15.1440 19.6599 30.0975 -846.7142 -797.4715 -310.2703 -0.4283 -2.1260 42.5770 0 -692.5805162 3.736E-9 2.492E-5 2.4747808,5.1453189,-7.6200997,6.1110475,-0.2276656,-0.9662709 C01 [X(C14H16O2)] 0.85441 -0.4999419 0.0280998 @ -0.000069617 -0.000066379 0.000057580 -0.000048581 -0.000008577 -0.000020422 0.000094377 0.000112390 -0.000029149 -0.000000442 -0.000051635 0.000006067 -0.000011556 -0.000012279 -0.000015353 0.000002912 0.000032119 0.000001820 -0.000015794 -0.000020971 0.000017562 -0.000004779 -0.000019047 -0.000029885 -0.000035401 -0.000010286 -0.000007235 0.000022373 -0.000007036 -0.000001320 0.000025729 0.000011455 -0.000012107 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AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188454 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1617.inp" -scrdir="/scratch/" chk=000188454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188454 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 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 15.9949146 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 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 (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| 0.000138 0.000044 0.031420 0.009131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.675530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.1189947276 192 448 192 58 58 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 0 200.14859999999993 AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854394 0.000000 1.518715 6.250085 0.000000 2.528436 6.491394 1.520536 0.000000 1.395452 3.741473 2.545341 2.843736 0.000000 2.474723 4.237899 2.963767 2.462943 1.424505 0.000000 2.432687 7.027007 1.545252 2.529509 3.530699 4.030703 0.000000 2.429162 7.042677 1.544925 2.529615 3.540691 4.042832 2.554566 0.000000 2.870081 5.700430 2.541198 1.361711 2.476593 1.462972 3.587844 3.594700 0.000000 3.734687 3.688045 4.374767 3.767490 2.433950 1.412053 5.384814 5.399742 2.534924 0.000000 2.382923 2.471494 3.803966 4.252276 1.408665 2.464937 4.621652 4.633545 3.781128 2.815875 0.000000 4.251919 2.405136 5.250233 4.948831 2.857879 2.485919 6.197998 6.214086 3.841300 1.416340 2.486969 0.000000 3.684260 1.403438 4.981199 5.109243 2.437322 2.835766 5.840133 5.855061 4.297720 2.429848 1.413503 1.435961 0.000000 5.724882 2.775794 6.703289 6.290314 4.331721 3.850080 7.634346 7.651494 5.081576 2.546719 3.823489 1.474351 2.516023 0.000000 5.056235 1.463867 6.558173 7.108331 4.264605 5.130156 7.197696 7.212857 6.549268 4.888107 2.856133 3.749690 2.458519 4.238653 0.000000 6.673138 4.132499 7.452366 6.786044 5.288152 4.493465 8.400870 8.420090 5.469495 3.082157 5.022415 2.542537 3.808444 1.363878 5.592266 0.000000 3.512772 7.575593 2.220655 1.096560 3.939898 3.467961 2.869665 2.863193 2.146265 4.676469 5.348238 5.939051 6.186918 7.222387 8.204364 7.595140 0.000000 2.707109 6.742965 2.190591 2.768935 3.473729 3.853251 1.102971 3.513056 3.519943 5.077559 4.489879 5.859584 5.575420 7.232544 6.993235 7.962688 3.192087 0.000000 3.415205 8.073764 2.190709 2.805578 4.484303 4.780277 1.105468 2.826873 4.035472 6.140695 5.661217 7.086030 6.844605 8.502992 8.288391 9.169457 2.704753 1.792596 0.000000 2.623354 7.114805 2.184351 3.483772 3.888594 4.695464 1.104127 2.780971 4.490693 6.024842 4.737513 6.651341 6.063187 8.102577 7.058064 8.995484 3.885188 1.794244 1.795060 0.000000 3.412878 8.089341 2.191302 2.809497 4.494186 4.794209 2.824986 1.105494 4.046040 6.157908 5.672368 7.103592 6.859672 8.522218 8.302430 9.191632 2.701954 3.839932 2.647733 3.155388 0.000000 2.616622 7.124880 2.183771 3.483507 3.893518 4.702454 2.783431 1.104119 4.494333 6.034272 4.744161 6.661655 6.072474 8.113923 7.068064 9.008953 3.881619 3.786487 3.163299 2.552909 1.794979 0.000000 2.703564 6.773203 2.189538 2.766027 3.492244 3.874197 3.512706 1.102934 3.529308 5.103981 4.513089 5.889164 5.603886 7.263846 7.023152 7.996916 3.177975 4.354491 3.839559 3.785952 1.793029 1.794010 0.000000 3.966145 6.313440 3.535408 2.136852 3.461539 2.205631 4.478076 4.484003 1.096611 2.774280 4.662908 4.187054 4.938966 5.206242 7.312189 5.315007 2.484975 4.337153 4.760070 5.456026 4.770774 5.459389 4.344309 0.000000 4.624584 4.569706 5.013431 4.106115 3.422231 2.158125 6.010669 6.025572 2.752382 1.096501 3.912304 2.169232 3.427957 2.772021 5.863816 2.783565 4.837191 5.669706 6.636185 6.771399 6.654495 6.781152 5.695212 2.538020 0.000000 2.561685 2.766672 4.080160 4.856059 2.152597 3.440062 4.726363 4.735217 4.628970 3.907795 1.092378 3.487956 2.200422 4.714822 2.551454 5.982804 5.927412 4.686197 5.806651 4.583912 5.814082 4.587976 4.704757 5.591593 5.004069 0.000000 6.226193 2.319522 7.360789 7.121244 4.871317 4.658303 8.248381 8.264044 5.988454 3.478398 4.064268 2.172482 2.652502 1.096238 3.696449 2.115874 8.104185 7.848779 9.184249 8.599019 9.201635 8.608895 7.877929 6.214640 3.843141 4.770104 0.000000 6.155950 2.047254 7.656420 8.174349 5.333120 6.113343 8.281294 8.297183 7.555052 5.716234 3.928904 4.451835 3.331880 4.618761 1.099901 5.909077 9.270907 8.044957 9.375053 8.123674 9.390015 8.134332 8.076206 8.263019 6.616866 3.644923 3.848356 0.000000 4.806631 2.131961 6.305058 6.969891 4.184189 5.176952 7.055121 6.734252 6.531543 5.113485 2.842781 4.121101 2.784010 4.768122 1.107098 6.113118 8.051607 7.022096 8.126070 6.846623 7.838803 6.510248 6.466542 7.356681 6.126257 2.343554 4.328038 1.805117 0.000000 4.808663 2.131441 6.302400 6.967537 4.183293 5.174305 6.715462 7.065228 6.529080 5.110085 2.843022 4.118140 2.782662 4.765028 1.107117 6.107669 8.049399 6.433573 7.819956 6.496686 8.133093 6.852209 7.046656 7.354268 6.122317 2.347584 4.327974 1.805241 1.809489 0.000000 6.601771 4.883999 7.169677 6.308121 5.271950 4.231421 8.129530 8.150185 4.952003 2.869081 5.298991 2.865829 4.278448 2.167488 6.343189 1.096723 7.007056 7.698098 8.795970 8.834839 8.820135 8.849839 7.734213 4.606703 2.202436 6.339260 3.116177 6.783305 6.793608 6.786211 0.000000 7.723223 4.714500 8.539885 7.878745 6.331463 5.584381 9.475136 9.494350 6.557235 4.174282 5.954348 3.520726 4.655305 2.140882 6.129089 1.094892 8.676015 9.012634 10.252870 10.050891 10.275214 10.064379 9.046833 6.361621 3.847846 6.855124 2.441603 6.265834 6.707445 6.702591 1.860395 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,7,8,15,14,9,4,10,11,12,6,13,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOCC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s6;s5;s10;s2s11s12;s12;s2;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9360872 0.3200724 0.2521248 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= 8256 NPrTT= 42000 LenC2= 7521 LenP2D= 24911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.301052390727 -692.390282933163 -0.089230542436 -692.542671130252 -0.152388197089 -692.560334244683 -0.017663114431 -692.578962232879 -0.018627988196 -692.580309204259 -0.001346971379 -692.580356904238 -0.000047699979 -692.580370182644 -0.000013278406 -692.580372092208 -0.000001909564 -692.580495797107 -0.000123704899 -692.580495907899 -0.000000110792 -692.580496037431 -0.000000129533 -692.580496242857 -0.000000205425 -692.580496255859 -0.000000013003 -692.580496256664 -0.000000000804 -692.580496256726 -0.000000000062 -692.580496256706 0.000000000020 -692.580496257 17 6.890802431916e+02 -3.721105374185e+03 1.285325640010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 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= 7.85D-15 1.01D-09 XBig12= 7.86D+02 2.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 2.30D+02 2.63D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 8.62D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 2.24D-04 1.36D-03. 59 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 3.50D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.29D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 1.28D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.883 -14.508 179.992 0.045 -0.067 86.984 520.262 -41.988 362.134 0.207 -0.352 129.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.300S 2017-10-25T16:13:02.000+02:00 -18.79381 -18.78624 -9.97792 -9.96516 -9.96508 -9.95166 -9.91051 -9.90845 -9.90636 -9.90526 -9.90320 -9.90028 -9.89370 -9.89036 -9.89031 -9.88093 -0.96979 -0.96104 -0.78013 -0.74974 -0.72197 -0.69284 -0.66591 -0.65362 -0.62733 -0.62100 -0.56801 -0.55843 -0.55024 -0.50501 -0.48927 -0.46082 -0.44724 -0.43828 -0.41386 -0.41381 -0.39840 -0.39752 -0.39355 -0.38573 -0.36905 -0.36363 -0.35313 -0.35032 -0.34722 -0.33747 -0.32459 -0.31985 -0.31348 -0.30492 -0.30228 -0.28196 -0.27592 -0.26661 -0.25628 -0.21708 -0.19737 -0.16307 -0.05573 -0.05226 0.00229 0.04060 0.04483 0.04646 0.08757 0.09435 0.10238 0.11316 0.11810 0.12241 0.12717 0.13397 0.13935 0.14502 0.15540 0.16009 0.16792 0.16801 0.17247 0.17506 0.17750 0.18873 0.19702 0.19717 0.20862 0.21377 0.21454 0.23074 0.23331 0.24101 0.24994 0.26433 0.27132 0.27200 0.28433 0.29416 0.29535 0.30265 0.30362 0.32039 0.32264 0.33325 0.33478 0.33982 0.35613 0.36752 0.36789 0.37035 0.37134 0.38763 0.39226 0.39630 0.40199 0.41212 0.41925 0.42185 0.43535 0.44112 0.44144 0.45665 0.45921 0.47078 0.49812 0.52570 0.53572 0.54517 0.54543 0.57293 0.57771 0.58736 0.59896 0.63167 0.65082 0.66631 0.67444 0.71385 0.74878 0.77919 0.79793 0.80218 0.81749 0.85794 0.86614 0.86668 0.91443 0.92236 0.96016 0.96058 0.97174 0.97738 1.00745 1.02802 1.04439 1.05058 1.05893 1.07092 1.09040 1.09633 1.11152 1.11948 1.13375 1.14243 1.15970 1.18542 1.18579 1.21126 1.23801 1.24110 1.27319 1.30510 1.36572 1.40654 1.43882 1.46042 1.76745 1.83620 22.28888 22.47882 22.50832 22.51430 22.54193 22.57896 22.62485 22.62722 22.64542 22.69397 22.72312 22.74990 22.75867 22.80883 41.55050 41.58928 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 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 -0.298673 -0.269021 0.220356 -0.228144 0.120329 0.446859 -0.687833 -0.688318 -0.354298 -0.601286 -0.558265 0.367314 0.187978 -0.219009 -0.534368 -0.585814 0.232105 0.238573 0.205379 0.232119 0.205007 0.232366 0.238615 0.239548 0.230338 0.262473 0.256249 0.244670 0.224271 0.224404 0.206037 0.210036 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 O O C C C C C C C C C C C C C C -0.298673 -0.269021 0.220356 0.003961 0.120329 0.446859 -0.011761 -0.012330 -0.114749 -0.370947 -0.295792 0.367314 0.187978 0.037240 0.158976 -0.169741 0.00000 -8.75708837e-01 4.62271363e-01 7.82207092e-03 2.69882562e+02 -1.45075820e+01 1.79991512e+02 4.48720309e-02 -6.67195690e-02 8.69842640e+01 -41.3343 -7.5214 -3.7874 -0.0004 0.0002 0.0003 5.1132 55.8757 72.0190 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 -41.0875 55.8416 71.9972 118.6125 128.6487 155.8709 178.5691 181.8557 191.6461 229.7189 253.8403 266.9848 281.8293 301.6303 332.6472 367.2328 395.2997 406.2187 438.6045 443.8232 458.5747 545.7961 550.5955 589.0000 598.9197 619.4518 698.0728 700.0035 729.7605 767.2085 768.2936 774.6713 854.0891 859.4253 879.5097 906.0381 915.9224 917.8688 942.3181 968.2540 977.3101 994.1773 1028.3914 1047.3933 1103.1252 1110.9039 1113.3205 1159.6132 1163.4290 1187.1777 1189.2760 1208.5138 1242.8715 1269.8550 1285.8732 1309.1433 1358.5313 1370.3034 1387.5003 1389.6387 1429.0621 1438.4690 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