Gaussian 09 GINC-KIMIK2070 CBGUSER 000207748 EM64L-G09RevD.01 13-Nov-2017 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 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17822.inp" -scrdir="/scratch/" chk=000207748.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 000207748 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 12 12 12 13 13 13 14 14 15 15 6 12 11 11 13 21 8 22 23 6 7 11 9 8 16 10 10 17 18 14 19 20 24 25 26 15 27 28 29 1.3816 1.4623 1.2254 1.3883 1.4761 1.0182 1.4254 1.0117 1.013 1.4117 1.397 1.5005 1.4012 1.4096 1.0953 1.4089 1.3942 1.0861 1.0891 1.4978 1.105 1.1062 1.1019 1.1022 1.1099 1.3297 1.0949 1.0821 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 13 8 8 22 6 6 7 1 1 5 5 5 8 4 4 7 6 6 10 8 8 9 2 2 3 1 1 1 14 14 19 3 3 3 24 24 25 12 12 15 14 14 28 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 21 21 22 23 23 7 11 11 5 9 9 8 16 16 7 10 10 10 17 17 9 18 18 3 5 5 14 19 20 19 20 20 24 25 26 25 26 26 15 27 27 28 29 29 118.3696 120.4928 121.96 116.8732 114.6979 114.5996 110.5311 118.5883 124.9981 116.393 114.3391 124.3495 121.3113 120.727 118.6183 120.6539 119.9883 120.1546 119.6718 119.4836 121.2924 119.2236 120.2167 120.1922 119.5885 121.2132 121.9045 116.7909 103.2551 108.1462 108.8909 113.2395 112.0956 110.798 111.293 110.1917 110.4166 109.2159 107.7245 107.9022 122.9695 114.1329 122.8952 122.8943 124.2947 112.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 21 21 11 11 11 21 21 21 22 22 23 23 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 16 16 4 4 7 7 6 6 17 17 1 1 19 19 20 20 12 12 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 6 6 12 12 12 11 11 11 11 13 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 5 9 14 19 20 2 5 2 5 24 25 26 24 25 26 7 10 7 10 1 9 1 9 8 16 8 16 2 3 2 3 10 17 10 17 4 10 4 10 9 18 9 18 8 18 8 18 15 27 15 27 15 27 28 29 28 29 -176.57 3.5346 174.0339 -65.7146 54.7552 -4.0528 179.36 -174.3481 9.0647 -111.334 127.3534 8.2513 59.4398 -61.8728 179.0252 154.4559 -30.5064 25.0271 -159.9351 179.8204 -0.2806 1.5391 -178.562 0.4369 -179.2363 178.8653 -0.8079 150.2761 -33.1622 -28.0392 148.5225 179.8755 0.1188 -0.013 -179.7697 174.7583 -0.3035 -5.5751 179.3631 -175.0517 4.3659 0.0018 179.4194 0.1532 -179.2679 179.915 0.4939 170.7029 -9.8528 53.9993 -126.5565 -72.2563 107.1879 179.2973 -0.5818 -0.0986 -179.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6418 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.63D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00271 0.00433 0.00739 0.01141 0.01180 0.01360 0.01576 0.01719 0.01800 0.01871 0.01953 0.01981 0.02025 0.02058 0.02078 0.02102 0.02141 0.03082 0.03177 0.03508 0.04961 0.06649 0.07175 0.07444 0.07588 0.11362 0.13872 0.14296 0.15917 0.15986 0.15994 0.16000 0.16008 0.16011 0.16022 0.16049 0.16109 0.16230 0.16266 0.21998 0.22068 0.22364 0.23015 0.23592 0.24541 0.24927 0.25002 0.25099 0.25690 0.31493 0.32628 0.32657 0.33155 0.33313 0.33409 0.33453 0.33712 0.34207 0.34297 0.34840 0.34963 0.35470 0.35769 0.35837 0.37619 0.38764 0.40189 0.41939 0.43642 0.44438 0.44951 0.45095 0.45453 0.45604 0.46821 0.48451 0.51949 0.60010 0.78347 0.85248 RFO step: Lambda=-1.50713525D-07. 1 2 3 0.00247203 0.00001080 0.00000000 0.00000445 0.00000353 0.00000353 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 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 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 2.68938 2.79247 2.41320 2.60858 2.76607 1.94124 2.64173 1.91798 1.91847 2.70085 2.66940 2.86907 2.67079 2.68122 2.07226 2.68652 2.66317 2.06670 2.07257 2.84511 2.09411 2.09920 2.09174 2.09095 2.08180 2.56112 2.07616 2.06989 2.07319 2.06278 2.12589 2.04700 2.11030 2.11272 2.10325 2.06717 2.06566 2.21039 2.00713 2.05728 2.13506 2.09085 2.13864 2.02490 2.11965 2.10631 2.11762 2.05925 2.10925 2.10762 2.06630 2.10269 2.09605 2.08445 2.13489 2.10515 2.04311 1.87656 1.91804 1.89407 1.94318 1.92949 1.90184 1.94273 1.93931 1.88338 1.89522 1.89968 1.90282 2.16161 2.01849 2.10273 2.12087 2.12456 2.03775 -3.09213 0.05262 3.02640 -1.13914 0.93892 0.00272 -3.12973 -3.13732 0.01341 -2.05952 2.10905 0.02385 1.08047 -1.03416 -3.11935 3.13589 -0.00886 0.00361 -3.14113 3.13630 -0.00837 -0.00976 3.12876 0.00317 -3.13778 -3.13447 0.00776 3.10646 -0.04411 -0.03946 3.09316 -3.13799 0.01030 0.00681 -3.12808 -3.14099 0.00365 -0.00007 -3.13861 3.13931 -0.00340 -0.00535 3.13512 0.00020 -3.14028 3.13525 -0.00524 2.18380 -0.98633 0.08198 -3.08815 -2.03463 1.07842 3.09961 -0.03972 -0.01213 3.13173 0.00001 0.00003 0.00010 -0.00002 0.00000 0.00005 0.00008 0.00002 0.00002 -0.00002 -0.00003 0.00007 0.00003 -0.00005 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00010 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00014 -0.00002 0.00001 0.00000 0.00006 0.00012 0.00006 0.00005 -0.00007 -0.00003 0.00010 0.00002 -0.00008 0.00001 -0.00003 -0.00008 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00014 -0.00003 -0.00004 0.00007 -0.00001 0.00001 -0.00006 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00005 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00010 0.00005 0.00008 -0.00011 -0.00009 -0.00003 -0.00010 0.00012 0.00001 -0.00003 0.00005 -0.00005 0.00009 -0.00012 0.00005 0.00003 -0.00003 0.00000 0.00249 0.00286 -0.00141 -0.00145 -0.00141 0.00049 0.00013 -0.00147 -0.00184 -0.00182 -0.00179 -0.00181 0.00021 0.00024 0.00023 0.00044 0.00040 -0.00051 -0.00055 0.00019 -0.00017 0.00009 -0.00027 -0.00006 -0.00033 0.00003 -0.00024 0.00167 0.00203 0.00158 0.00193 -0.00011 0.00009 0.00027 0.00046 0.00015 0.00019 0.00044 0.00047 -0.00005 -0.00023 -0.00009 -0.00026 -0.00014 0.00004 -0.00033 -0.00015 0.00056 0.00092 0.00050 0.00085 0.00067 0.00103 0.00050 -0.00007 0.00013 -0.00044 -0.00004 0.00009 0.00007 -0.00004 -0.00001 0.00005 0.00009 0.00000 0.00000 -0.00005 -0.00002 0.00010 0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00003 0.00010 -0.00003 -0.00003 0.00006 0.00003 0.00003 -0.00005 0.00008 -0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00009 0.00007 0.00001 -0.00002 -0.00006 0.00008 0.00001 -0.00007 0.00006 -0.00005 0.00010 -0.00005 0.00008 -0.00015 0.00007 0.00005 -0.00014 -0.00014 -0.00007 0.00027 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00010 -0.00006 -0.00001 -0.00020 0.00020 0.00215 0.00239 -0.00192 -0.00206 -0.00219 -0.00023 -0.00002 0.00007 0.00028 -0.00127 -0.00125 -0.00119 -0.00158 -0.00156 -0.00151 0.00043 0.00043 -0.00007 -0.00008 0.00046 0.00022 0.00051 0.00027 -0.00012 0.00006 -0.00017 0.00001 -0.00074 -0.00094 -0.00069 -0.00089 -0.00039 -0.00044 -0.00014 -0.00019 -0.00007 -0.00006 -0.00025 -0.00024 0.00015 0.00022 0.00014 0.00021 -0.00004 -0.00011 0.00001 -0.00006 -0.00026 -0.00043 -0.00008 -0.00025 -0.00025 -0.00042 -0.00045 0.00050 -0.00027 0.00068 -0.00003 -0.00006 0.00005 -0.00003 -0.00001 0.00011 0.00021 0.00006 0.00006 -0.00012 -0.00005 0.00020 0.00005 -0.00010 -0.00001 -0.00006 -0.00008 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00006 -0.00003 0.00023 -0.00006 -0.00007 0.00013 0.00005 0.00006 -0.00009 0.00008 0.00003 -0.00011 -0.00002 0.00008 -0.00006 -0.00010 0.00014 -0.00004 -0.00005 -0.00008 0.00013 0.00005 -0.00010 0.00005 -0.00010 0.00018 -0.00008 0.00009 -0.00014 0.00005 0.00015 -0.00008 -0.00005 -0.00017 0.00018 -0.00001 -0.00013 0.00015 -0.00001 -0.00005 0.00014 -0.00009 0.00004 -0.00003 -0.00001 0.00002 -0.00023 0.00021 0.00464 0.00526 -0.00334 -0.00350 -0.00360 0.00026 0.00010 -0.00140 -0.00156 -0.00309 -0.00304 -0.00300 -0.00137 -0.00132 -0.00128 0.00087 0.00083 -0.00059 -0.00063 0.00064 0.00005 0.00060 0.00000 -0.00017 -0.00027 -0.00014 -0.00023 0.00093 0.00109 0.00089 0.00104 -0.00050 -0.00036 0.00013 0.00027 0.00008 0.00013 0.00018 0.00023 0.00010 -0.00001 0.00006 -0.00005 -0.00018 -0.00008 -0.00032 -0.00021 0.00030 0.00049 0.00041 0.00060 0.00042 0.00061 0.00005 0.00043 -0.00014 0.00024 2.68935 2.79242 2.41325 2.60855 2.76606 1.94135 2.64194 1.91804 1.91853 2.70073 2.66935 2.86927 2.67084 2.68111 2.07225 2.68646 2.66309 2.06670 2.07253 2.84512 2.09410 2.09918 2.09170 2.09096 2.08182 2.56108 2.07617 2.06983 2.07315 2.06302 2.12583 2.04693 2.11043 2.11277 2.10331 2.06708 2.06575 2.21041 2.00702 2.05726 2.13514 2.09078 2.13854 2.02503 2.11962 2.10627 2.11754 2.05938 2.10930 2.10752 2.06635 2.10259 2.09622 2.08437 2.13498 2.10500 2.04316 1.87671 1.91795 1.89402 1.94301 1.92967 1.90183 1.94261 1.93946 1.88337 1.89517 1.89982 1.90273 2.16165 2.01847 2.10272 2.12089 2.12434 2.03796 -3.08749 0.05788 3.02306 -1.14265 0.93532 0.00298 -3.12963 -3.13872 0.01186 -2.06260 2.10601 0.02085 1.07910 -1.03547 -3.12063 3.13676 -0.00803 0.00302 3.14142 3.13694 -0.00833 -0.00916 3.12876 0.00300 -3.13805 -3.13461 0.00753 3.10739 -0.04302 -0.03857 3.09420 -3.13849 0.00994 0.00694 -3.12781 -3.14091 0.00378 0.00011 -3.13839 3.13941 -0.00341 -0.00530 3.13507 0.00002 -3.14036 3.13493 -0.00545 2.18411 -0.98585 0.08240 -3.08756 -2.03420 1.07903 3.09965 -0.03929 -0.01228 3.13197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000024 0.009433 0.002472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543558e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 12 12 12 13 13 13 14 14 15 15 6 12 11 11 13 21 8 22 23 6 7 11 9 8 16 10 10 17 18 14 19 20 24 25 26 15 27 28 29 1.4232 1.4777 1.277 1.3804 1.4637 1.0273 1.3979 1.015 1.0152 1.4292 1.4126 1.5182 1.4133 1.4188 1.0966 1.4216 1.4093 1.0936 1.0968 1.5056 1.1082 1.1108 1.1069 1.1065 1.1016 1.3553 1.0987 1.0953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 11 13 8 8 22 6 6 7 1 1 5 5 5 8 4 4 7 6 6 10 8 8 9 2 2 3 1 1 1 14 14 19 3 3 3 24 24 25 12 12 15 14 14 28 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 21 21 22 23 23 7 11 11 5 9 9 8 16 16 7 10 10 10 17 17 9 18 18 3 5 5 14 19 20 19 20 20 24 25 26 25 26 26 15 27 27 28 29 29 118.1888 121.8045 117.2842 120.9112 121.0502 120.5073 118.4404 118.3538 126.6459 114.9999 117.8733 122.3298 119.7967 122.5348 116.018 121.4472 120.6828 121.3305 117.9865 120.851 120.7579 118.39 120.4752 120.0945 119.4303 122.3202 120.6161 117.0616 107.5192 109.8954 108.5223 111.3363 110.5518 108.9674 111.3105 111.1143 107.9098 108.5879 108.8437 109.0237 123.8509 115.6511 120.4777 121.5169 121.7285 116.7544 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 21 21 11 11 11 21 21 21 22 22 23 23 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 16 16 4 4 7 7 6 6 17 17 1 1 19 19 20 20 12 12 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 6 6 12 12 12 11 11 11 11 13 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 5 9 14 19 20 2 5 2 5 24 25 26 24 25 26 7 10 7 10 1 9 1 9 8 16 8 16 2 3 2 3 10 17 10 17 4 10 4 10 9 18 9 18 8 18 8 18 15 27 15 27 15 27 28 29 28 -177.1658 3.0151 173.3998 -65.2682 53.7962 0.1559 -179.3205 -179.7551 0.7685 -118.0016 120.8394 1.3666 61.9062 -59.2528 -178.7257 179.6732 -0.5074 0.2069 180.0263 179.6965 -0.4797 -0.559 179.2649 0.1818 -179.7816 -179.5921 0.4446 177.987 -2.5271 -2.261 177.2248 -179.7938 0.5901 0.3905 -179.2256 -179.9654 0.2093 -0.004 -179.8293 179.8691 -0.195 -0.3068 179.6291 0.0115 -179.9249 179.6364 -0.3 125.1227 -56.5127 4.6972 -176.9382 -116.5754 61.7891 177.5943 -2.2759 -0.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991303 0.000000 2.665345 2.278667 0.000000 5.593136 5.125537 6.060406 0.000000 2.347194 2.386844 2.461080 3.736484 0.000000 1.381627 3.641134 3.015543 4.215593 1.411658 0.000000 3.632911 2.831731 3.646190 2.455072 1.397020 2.414913 0.000000 4.171282 4.223397 4.850492 1.425382 2.439505 2.792925 1.409643 0.000000 2.461077 4.805206 4.391473 3.730817 2.451941 1.401195 2.808494 2.430255 0.000000 3.709768 5.034148 5.143454 2.456515 2.821020 2.414572 2.436916 1.408937 1.394211 0.000000 2.842064 1.225445 1.388285 4.914629 1.500547 2.583461 2.463132 3.779454 3.858626 4.319152 0.000000 1.462296 5.432059 3.994749 6.489148 3.698646 2.442779 4.854897 5.091993 2.870984 4.264114 4.300599 0.000000 3.959785 2.782554 1.476054 7.325485 3.838698 4.467071 4.901514 6.198240 5.855136 6.592525 2.487107 5.150336 0.000000 2.320767 5.877897 4.150880 7.820777 4.643475 3.631962 5.947998 6.401322 4.319342 5.701058 4.811171 1.497762 4.944987 0.000000 3.597341 7.195357 5.399489 8.971336 5.940423 4.848633 7.216163 7.567718 5.341941 6.735431 6.132087 2.485762 6.070954 1.329704 0.000000 4.494927 2.520237 3.894715 2.698450 2.148750 3.404322 1.095292 2.182005 3.903710 3.434881 2.616845 5.810769 4.920087 6.788411 8.088518 0.000000 2.753090 5.762249 5.090027 4.598413 3.440726 2.173404 3.894503 3.409405 1.086050 2.145189 4.752296 2.569403 6.525651 4.063218 4.875032 4.989737 0.000000 4.604583 6.099151 6.210567 2.689716 3.910041 3.401101 3.426094 2.171292 2.151594 1.089068 5.407994 4.916727 7.667589 6.401559 7.314815 4.339712 2.462201 0.000000 2.089471 6.006965 4.470778 6.489875 4.063162 2.756186 5.091179 5.158953 2.867042 4.205663 4.813879 1.105024 5.681714 2.184139 2.829417 6.088454 2.376864 4.730054 0.000000 2.099895 5.792351 4.711278 6.398146 3.993392 2.690751 4.993757 5.044943 2.770502 4.092241 4.761899 1.106240 5.892184 2.171069 2.924812 5.990037 2.297193 4.618406 1.820151 0.000000 2.049450 3.195662 1.018243 6.258550 2.652153 2.717089 3.956415 4.961538 4.036012 4.985792 2.112032 3.213562 2.138762 3.334622 4.543171 4.429668 4.565315 5.997533 3.594625 4.071888 0.000000 6.123556 5.987874 6.889060 1.011709 4.484313 4.747960 3.297998 2.064065 4.010354 2.632857 5.750144 6.856232 8.194360 8.250712 9.335760 3.631451 4.717453 2.472808 6.830266 6.626197 7.023123 0.000000 6.085595 4.907230 6.189582 1.012957 3.996430 4.742480 2.609960 2.063945 4.482927 3.311706 4.942692 7.113474 7.328294 8.363576 9.571419 2.440404 5.423113 3.647602 7.214245 7.039707 6.542848 1.663874 0.000000 4.087255 3.475477 2.138700 8.068929 4.436841 4.848078 5.616213 6.863953 6.242918 7.122078 3.168337 5.084506 1.101857 4.593532 5.616485 5.726825 6.797187 8.182922 5.741911 5.786870 2.527788 8.880704 8.103949 0.000000 4.546470 3.592868 2.125212 7.834414 4.489239 5.071759 5.493624 6.754657 6.410989 7.141008 3.249780 5.653425 1.102154 5.397657 6.424160 5.487933 7.047258 8.192437 6.018809 6.517871 2.525158 8.739545 7.863214 1.796727 0.000000 4.682026 2.347571 2.133941 7.284497 4.068965 4.962853 4.907791 6.288025 6.327509 6.887782 2.577443 5.973354 1.109927 5.869872 7.039210 4.695019 7.109016 7.976065 6.553266 6.606167 3.032328 8.181346 7.134171 1.786246 1.788506 0.000000 2.328832 5.219059 3.453557 7.888428 4.411772 3.696160 5.787432 6.466691 4.674387 5.989863 4.247088 2.187028 4.034656 1.094911 2.132689 6.496276 4.656170 6.817237 2.984832 2.869009 2.761247 8.414941 8.314090 3.565129 4.546455 4.948135 0.000000 4.432009 7.730360 5.868926 9.929718 6.733169 5.751624 8.059418 8.514111 6.356954 7.749800 6.731840 3.486263 6.303354 2.121765 1.082087 8.869748 5.939279 8.366287 3.865765 3.925449 5.058895 10.330211 10.484767 5.698569 6.604928 7.282063 2.512050 0.000000 4.122245 7.949225 6.204564 9.155289 6.446752 5.215946 7.629381 7.794124 5.438616 6.804471 6.842251 2.777635 6.999922 2.134335 1.080698 8.576725 4.777669 7.237127 2.823659 3.022947 5.307591 9.426502 9.840492 6.621957 7.327228 7.968773 3.114717 1.801544 0.000000 0.7279704 0.4228661 0.2731754 -9.96638 -9.95919 -9.94077 -9.91814 -9.91168 -9.90858 -9.90681 -9.90351 -9.90194 -9.89721 -0.98686 -0.95152 -0.83921 -0.82001 -0.77450 -0.73543 -0.69633 -0.66918 -0.63295 -0.62484 -0.56966 -0.54493 -0.52874 -0.51263 -0.49534 -0.47382 -0.46461 -0.43862 -0.42885 -0.42230 -0.41160 -0.39696 -0.38870 -0.38283 -0.37614 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1.82788 22.28059 22.39274 22.52468 22.55888 22.56185 22.58907 22.61210 22.68957 22.69513 22.72501 22.80696 31.49818 31.50463 41.57216 41.58249 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 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 -18.79660 -18.71411 -14.00177 -13.99955 -9.98412 -9.96638 -9.95919 -9.94077 -9.91814 -9.91168 -9.90858 -9.90681 -9.90351 -9.90194 -9.89721 -0.98686 -0.95152 -0.83921 -0.82001 -0.77450 -0.73543 -0.69633 -0.66918 -0.63295 -0.62484 -0.56966 -0.54493 -0.52874 -0.51263 -0.49534 -0.47382 -0.46461 -0.43862 -0.42885 -0.42230 -0.41160 -0.39696 -0.38870 -0.38283 -0.37614 -0.36419 -0.35111 -0.34142 -0.32961 -0.32652 -0.32286 -0.31735 -0.30688 -0.28815 -0.24715 -0.23848 -0.22793 -0.19695 -0.19213 -0.16494 -0.05446 -0.03795 -0.01435 0.02955 0.04242 0.06660 0.07778 0.08843 0.09828 0.10550 0.11865 0.12504 0.12665 0.13792 0.15140 0.15720 0.15953 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AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273776 0.000000 2.674083 2.328346 0.000000 5.675522 5.003121 6.158179 0.000000 2.443349 2.431177 2.473360 3.753687 0.000000 1.423160 3.764590 3.000906 4.252969 1.429228 0.000000 3.728735 2.771915 3.717432 2.447773 1.412588 2.440433 0.000000 4.277811 4.188680 4.947905 1.397942 2.482802 2.855083 1.418838 0.000000 2.484795 4.888151 4.409719 3.741678 2.459207 1.413321 2.802467 2.457516 0.000000 3.770016 5.060367 5.207869 2.458066 2.846406 2.454865 2.434598 1.421646 1.409288 0.000000 3.001060 1.277008 1.380399 4.914026 1.518244 2.634020 2.472489 3.814853 3.899196 4.358755 0.000000 1.477713 5.749453 4.047296 6.533345 3.789501 2.489149 4.929079 5.164843 2.879815 4.288702 4.477968 0.000000 3.996284 2.839363 1.463739 7.398243 3.849540 4.463138 4.956826 6.275375 5.873084 6.644637 2.485514 5.240976 0.000000 2.406202 6.394904 4.321952 7.930898 4.838089 3.740241 6.122908 6.543299 4.357251 5.762687 5.138845 1.505568 5.186270 0.000000 3.520869 7.433721 5.280981 8.970819 5.935794 4.827603 7.213078 7.593680 5.344587 6.746324 6.189829 2.525225 5.990968 1.355285 0.000000 4.576290 2.319555 3.938771 2.717413 2.134690 3.413085 1.096593 2.199789 3.898200 3.444630 2.565167 5.879506 4.945463 6.970968 8.062775 0.000000 2.746339 5.881729 5.107138 4.611205 3.456908 2.185063 3.895888 3.436359 1.093649 2.155879 4.809609 2.536747 6.547361 4.028030 4.887214 4.991782 0.000000 4.651624 6.128750 6.285491 2.709602 3.943078 3.442003 3.435679 2.188061 2.169774 1.096758 5.455245 4.914921 7.729560 6.415751 7.321860 4.367107 2.468208 0.000000 2.127479 6.235526 4.656015 6.548695 4.161440 2.819884 5.166893 5.231856 2.887003 4.231358 4.985869 1.108157 5.872686 2.169980 2.666799 6.159363 2.348887 4.725227 0.000000 2.112002 6.147843 4.664073 6.384480 4.057258 2.717803 5.031937 5.076178 2.751531 4.077769 4.920727 1.110848 5.906034 2.162167 3.228206 6.028150 2.239766 4.572885 1.806161 0.000000 1.828325 3.223355 1.027261 6.324109 2.579703 2.570542 3.972150 5.006613 3.955769 4.978553 2.064178 3.089304 2.177766 3.301465 4.271217 4.440869 4.476591 6.003049 3.734830 3.785110 0.000000 6.271939 6.001372 7.036502 1.014950 4.584924 4.860446 3.371256 2.109031 4.082653 2.682926 5.842228 6.955865 8.324031 8.409381 9.409491 3.729235 4.778207 2.504764 6.883084 6.713396 7.114249 0.000000 6.239901 4.804566 6.309407 1.015213 4.068028 4.842342 2.659866 2.103763 4.557810 3.376376 4.977907 7.239201 7.420335 8.574615 9.638508 2.498689 5.500609 3.720747 7.312139 7.149252 6.630619 1.744195 0.000000 4.324271 3.583985 2.131994 8.058434 4.479734 4.953616 5.628564 6.910458 6.353333 7.202659 3.209658 5.424128 1.106900 5.154979 5.988817 5.655840 6.950047 8.271649 6.200874 5.992429 2.591158 8.966346 8.106090 0.000000 4.342914 3.612682 2.129246 8.037708 4.480674 4.955721 5.619045 6.894228 6.344032 7.185993 3.223412 5.461495 1.106482 5.261320 5.836204 5.647068 6.938786 8.250406 5.959164 6.277893 2.573773 8.944027 8.086360 1.797314 0.000000 4.758717 2.348586 2.085164 7.268458 4.042991 4.949910 4.898968 6.294808 6.318429 6.888316 2.533235 6.107522 1.101644 6.199079 7.046092 4.644238 7.115142 7.984915 6.708275 6.712237 3.025379 8.243463 7.140362 1.796261 1.797937 0.000000 2.704071 6.243029 4.128826 8.208565 4.952285 4.038003 6.274541 6.826439 4.818154 6.178228 5.047567 2.214920 4.830911 1.098657 2.134077 7.035745 4.627339 6.900395 3.126196 2.590579 3.186265 8.749414 8.783442 4.582659 5.025844 5.851313 0.000000 4.408352 8.086966 5.832758 9.976211 6.798586 5.776800 8.124941 8.588697 6.380684 7.787399 6.882751 3.524484 6.322001 2.142103 1.095338 8.922295 5.947323 8.385314 3.759852 4.147961 4.866821 10.445549 10.611943 6.180015 6.091502 7.413448 2.485176 0.000000 3.864033 7.828589 5.791678 8.961537 6.184772 5.011121 7.372185 7.624303 5.339239 6.692307 6.582664 2.789319 6.589630 2.145753 1.097083 8.265005 4.781137 7.171479 2.467671 3.531263 4.796036 9.330366 9.674780 6.737668 6.356761 7.604814 3.119570 1.866887 0.000000 0.7101169 0.4140334 0.2645781 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6403 LenP2D= 21184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.05D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.315593036332 -686.274023199783 0.041569836550 -686.468708155953 -0.194684956170 -686.528319504673 -0.059611348721 -686.601169356004 -0.072849851331 -686.605594039602 -0.004424683598 -686.606111842061 -0.000517802458 -686.606259482120 -0.000147640059 -686.606268516116 -0.000009033996 -686.606238190759 0.000030325357 -686.606238315337 -0.000000124578 -686.606238463485 -0.000000148149 -686.606238535063 -0.000000071578 -686.606238570530 -0.000000035467 -686.606238571683 -0.000000001153 -686.606238571724 -0.000000000040 -686.606238571753 -0.000000000029 -686.606238572 17 6.839135430184e+02 -3.523757963096e+03 1.192457879711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57040600e-01 -1.62743123e+00 -2.65022009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014154594 -0.002881011 -0.000774040 0.032828507 0.048728100 0.033119282 -0.006804945 0.015260660 0.001701602 -0.010555779 -0.000042515 0.008725116 0.003551188 0.001994625 -0.000137343 0.003281432 0.005446473 -0.001679044 0.006967485 0.001696880 0.001183802 0.017399824 0.001400295 -0.006315369 -0.004963884 -0.003037389 0.000698297 0.006036376 -0.001925638 0.000289329 -0.033507676 -0.039772990 -0.031665765 0.005447764 0.008875617 0.000952848 0.005570958 0.001889087 -0.000454562 0.010584917 0.005328153 0.000285740 -0.023908669 -0.008154875 -0.001468846 -0.000870876 0.000594421 0.000490312 -0.002725558 -0.004309395 -0.000316611 0.003033845 -0.003774637 -0.000727190 -0.001866858 -0.005897256 -0.000217641 0.000145964 -0.003740414 -0.000007576 0.004368255 -0.006036085 0.002305577 0.005468789 -0.011258214 -0.002187779 0.003923861 0.010755688 -0.001215139 -0.003473027 -0.000732300 0.001155716 -0.001929496 0.000729049 -0.002079739 0.000131879 -0.007298426 -0.002076706 -0.002071961 0.000518049 0.001363847 -0.007768083 0.006843852 0.002305423 0.005860363 -0.011199801 -0.003253539 0.048728100 0.011356356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.625348187718 -686.625372184928 -0.000023997210 -686.625372123679 0.000000061249 -686.625372269449 -0.000000145770 -686.625372306411 -0.000000036962 -686.625372309274 -0.000000002864 -686.625372309683 -0.000000000408 -686.625372309699 -0.000000000016 -686.625372309699 0.000000000000 -686.625372310 9 6.832443106940e+02 -3.501091930129e+03 1.181647743475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -18.799702 -18.706583 -14.001939 -14.000515 -9.981471 -9.969731 -9.961237 -9.945736 -9.926087 -9.915798 -9.912697 -9.908849 -9.907856 -9.904216 -9.892900 -0.969980 -0.919215 -0.835307 -0.817306 -0.765278 -0.731878 -0.687960 -0.664092 -0.632297 -0.625583 -0.563516 -0.545368 -0.525173 -0.508165 -0.492120 -0.475774 -0.468147 -0.445242 -0.429657 -0.420184 -0.406158 -0.390694 -0.384995 -0.376944 -0.371072 -0.356344 -0.348947 -0.341007 -0.334573 -0.321209 -0.316466 -0.313585 -0.301917 -0.282424 -0.252767 -0.239801 -0.219083 -0.192115 -0.185022 -0.161445 -0.056387 -0.051756 -0.012764 0.036364 0.049747 0.064252 0.086336 0.092991 0.102508 0.108428 0.112605 0.118002 0.126636 0.128941 0.144996 0.155012 0.159304 0.165013 0.167235 0.182509 0.186635 0.191058 0.194163 0.214961 0.225040 0.235155 0.245720 0.247481 0.257089 0.272833 0.274852 0.276402 0.284939 0.291130 0.292835 0.300001 0.310821 0.323756 0.328007 0.330160 0.344046 0.353810 0.356605 0.364665 0.373708 0.382956 0.390549 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13230 0.85942 0.93566 0.91686 1.00655 1.10502 1.32434 0.24794 0.33365 0.48629 1.13250 0.85923 0.96853 0.86116 1.20802 1.11851 1.05532 0.40058 0.30509 0.40571 1.15916 0.83115 0.82376 0.71934 0.96471 0.99167 1.15543 0.11614 0.15709 0.48639 1.15901 0.83144 0.80862 0.75556 0.94401 0.97963 1.23498 0.19488 0.22441 0.57696 1.17432 0.81387 0.74821 0.49765 0.92078 0.88554 0.80605 -0.09697 -0.10652 0.24110 1.17439 0.81391 0.76407 0.33429 0.73690 0.95338 0.85087 -0.02591 -0.09525 0.20713 1.17430 0.81402 0.74355 0.59430 0.91462 0.93682 0.78304 0.23394 0.11872 0.24315 1.17440 0.81410 0.76582 0.30417 0.82952 0.95006 0.78991 -0.06368 -0.30382 0.18849 1.17431 0.81413 0.74746 0.51457 0.92149 0.91877 0.80041 0.03041 0.11367 0.28599 1.17432 0.81412 0.74302 0.55782 0.91183 0.91249 0.80549 0.16935 0.09533 0.26616 1.17453 0.81399 0.78732 0.24112 0.85040 0.89207 0.74506 0.05961 0.08730 0.17700 1.17440 0.81414 0.74803 0.64914 0.86261 0.76059 0.97063 0.07763 0.08403 0.18686 1.17423 0.81444 0.73104 0.69699 0.92937 0.82388 0.94035 0.18802 0.12482 0.20118 1.17447 0.81413 0.76288 0.44915 0.88906 0.81559 0.87394 -0.01819 0.18551 0.13359 1.17448 0.81427 0.76057 0.57559 0.93970 0.80142 0.85916 0.18446 0.24143 0.19271 0.50577 0.21662 0.51776 0.24413 0.51523 0.26679 0.51291 0.27033 0.51088 0.27297 0.47700 0.14863 0.49649 0.20120 0.49460 0.19313 0.51137 0.26870 0.51132 0.26718 0.50340 0.22264 0.51310 0.24944 0.51210 0.26265 0.51206 0.26541 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.348036 -0.314651 -0.404839 -0.709515 0.115949 0.286219 -0.556465 0.551020 -0.321207 -0.449905 0.171591 -0.328067 -0.624319 -0.080138 -0.543807 0.277607 0.238112 0.217982 0.216756 0.216140 0.374375 0.302308 0.312269 0.219932 0.221493 0.273957 0.237458 0.225247 0.222534 0.00000 -4.58827772e-01 -1.92286840e+00 3.62103137e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1662 -4.8874 0.0920 5.0255 -61.1120 -89.7239 -92.5646 -7.1009 0.6720 1.2709 20.0215 -8.5904 -11.4311 -7.1009 0.6720 1.2709 83.7578 -47.3158 32.0355 -13.4171 -18.0149 7.6751 -8.8106 1.4475 4.6392 -6.0943 -2445.8476 -2009.0727 -144.1351 -116.9372 -34.0102 -221.6739 29.2563 -49.9891 16.9732 -789.0747 -601.0004 -349.9783 32.7367 13.9325 -12.2461 0 -686.6253723 6.075E-9 4.01E-5 14.885475,-6.3867311,-8.498744,-5.2793285,0.4996297,0.9448935 C01 [X(C11H14N2O2)] -0.4588278 -1.9228684 0.0362103 @ 0.000065078 -0.000027940 -0.000062373 0.000083947 0.000063086 -0.000016526 0.000020903 0.000054050 -0.000003035 0.000035270 0.000003288 0.000058252 0.000072206 -0.000124103 -0.000002006 -0.000033215 0.000049818 0.000033277 0.000000392 0.000020913 -0.000000816 -0.000174104 0.000015685 -0.000013019 0.000071774 -0.000005881 -0.000021184 0.000041449 0.000004285 0.000002755 -0.000141255 -0.000008637 0.000038096 -0.000063368 0.000004531 0.000054912 0.000012309 0.000005257 -0.000000011 0.000007002 -0.000040418 -0.000003843 -0.000075774 0.000008743 -0.000038332 0.000008251 -0.000005537 0.000000216 0.000002307 0.000006458 0.000001179 -0.000025506 0.000004483 0.000004987 -0.000000658 0.000016433 -0.000004675 0.000009216 0.000004490 -0.000017330 -0.000018844 -0.000050170 0.000001378 0.000024639 -0.000012743 -0.000025277 0.000023399 0.000013408 -0.000014339 -0.000005803 -0.000011080 -0.000008144 0.000002072 0.000006754 0.000003419 0.000001776 0.000000579 0.000007190 -0.000005777 -0.000002088 -0.000011463 0.000025933 0.000006692 0.000009120 0.000036379 -0.000000353 0.000027591 192.1298999999999 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000207748 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18565.inp" -scrdir="/scratch/" chk=000207748-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 000207748 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000226 0.000059 0.040005 0.010686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.147698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.5744937326 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273777 0.000000 2.674083 2.328347 0.000000 5.675523 5.003121 6.158179 0.000000 2.443349 2.431178 2.473361 3.753686 0.000000 1.423160 3.764590 3.000906 4.252969 1.429227 0.000000 3.728736 2.771914 3.717432 2.447774 1.412587 2.440433 0.000000 4.277811 4.188680 4.947906 1.397942 2.482801 2.855082 1.418839 0.000000 2.484795 4.888151 4.409719 3.741678 2.459206 1.413321 2.802467 2.457516 0.000000 3.770016 5.060367 5.207869 2.458066 2.846405 2.454865 2.434599 1.421646 1.409287 0.000000 3.001059 1.277009 1.380400 4.914026 1.518244 2.634020 2.472488 3.814853 3.899195 4.358754 0.000000 1.477712 5.749453 4.047296 6.533344 3.789500 2.489148 4.929078 5.164843 2.879814 4.288701 4.477967 0.000000 3.996284 2.839364 1.463738 7.398243 3.849540 4.463138 4.956826 6.275374 5.873083 6.644637 2.485513 5.240976 0.000000 2.406202 6.394904 4.321951 7.930899 4.838089 3.740241 6.122908 6.543299 4.357251 5.762687 5.138845 1.505569 5.186270 0.000000 3.520869 7.433721 5.280981 8.970819 5.935794 4.827604 7.213078 7.593680 5.344586 6.746324 6.189829 2.525225 5.990968 1.355285 0.000000 4.576291 2.319555 3.938771 2.717413 2.134690 3.413085 1.096593 2.199789 3.898200 3.444631 2.565167 5.879505 4.945462 6.970968 8.062775 0.000000 2.746340 5.881729 5.107138 4.611205 3.456908 2.185063 3.895888 3.436359 1.093649 2.155879 4.809609 2.536747 6.547361 4.028031 4.887215 4.991782 0.000000 4.651625 6.128750 6.285491 2.709602 3.943078 3.442003 3.435680 2.188060 2.169775 1.096758 5.455245 4.914921 7.729560 6.415752 7.321860 4.367107 2.468208 0.000000 2.127479 6.235527 4.656016 6.548695 4.161441 2.819885 5.166893 5.231855 2.887003 4.231357 4.985869 1.108157 5.872686 2.169981 2.666799 6.159363 2.348887 4.725228 0.000000 2.112002 6.147843 4.664073 6.384480 4.057257 2.717803 5.031937 5.076177 2.751531 4.077768 4.920726 1.110848 5.906034 2.162167 3.228206 6.028150 2.239767 4.572885 1.806161 0.000000 1.828324 3.223355 1.027261 6.324109 2.579703 2.570542 3.972149 5.006613 3.955768 4.978552 2.064178 3.089303 2.177766 3.301465 4.271217 4.440868 4.476591 6.003048 3.734830 3.785110 0.000000 6.271939 6.001372 7.036502 1.014950 4.584923 4.860445 3.371256 2.109030 4.082653 2.682926 5.842228 6.955864 8.324030 8.409381 9.409490 3.729235 4.778207 2.504764 6.883084 6.713396 7.114248 0.000000 6.239901 4.804565 6.309407 1.015213 4.068027 4.842341 2.659866 2.103763 4.557810 3.376376 4.977906 7.239200 7.420335 8.574615 9.638508 2.498689 5.500608 3.720747 7.312139 7.149252 6.630618 1.744195 0.000000 4.324271 3.583985 2.131994 8.058434 4.479734 4.953615 5.628563 6.910457 6.353333 7.202658 3.209657 5.424128 1.106900 5.154979 5.988817 5.655840 6.950047 8.271648 6.200874 5.992429 2.591158 8.966345 8.106090 0.000000 4.342913 3.612682 2.129246 8.037708 4.480675 4.955721 5.619045 6.894228 6.344031 7.185993 3.223412 5.461495 1.106482 5.261320 5.836204 5.647067 6.938786 8.250406 5.959165 6.277893 2.573773 8.944027 8.086360 1.797314 0.000000 4.758717 2.348586 2.085164 7.268458 4.042991 4.949910 4.898967 6.294808 6.318428 6.888316 2.533235 6.107522 1.101644 6.199079 7.046092 4.644237 7.115142 7.984915 6.708276 6.712237 3.025379 8.243462 7.140362 1.796261 1.797937 0.000000 2.704071 6.243029 4.128827 8.208566 4.952285 4.038004 6.274541 6.826439 4.818154 6.178228 5.047567 2.214921 4.830911 1.098656 2.134077 7.035746 4.627339 6.900395 3.126196 2.590579 3.186265 8.749413 8.783442 4.582660 5.025844 5.851314 0.000000 4.408352 8.086966 5.832758 9.976211 6.798586 5.776800 8.124941 8.588697 6.380684 7.787399 6.882751 3.524484 6.322001 2.142103 1.095338 8.922295 5.947323 8.385315 3.759852 4.147961 4.866821 10.445548 10.611942 6.180015 6.091501 7.413448 2.485176 0.000000 3.864032 7.828590 5.791677 8.961537 6.184772 5.011122 7.372185 7.624302 5.339239 6.692307 6.582664 2.789320 6.589630 2.145753 1.097083 8.265005 4.781137 7.171479 2.467671 3.531263 4.796036 9.330365 9.674779 6.737668 6.356761 7.604814 3.119570 1.866888 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,10,9,12,7,8,5,6,11,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29OO1NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s6;s8s9;s2s3s5;s1;s3;s12;s14;s7;s9;s10;s12;s12;s3;s4;s4;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7101169 0.4140334 0.2645781 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= 7021 NPrTT= 35868 LenC2= 6403 LenP2D= 21184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.05D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.343948922572 -686.239314153087 0.104634769485 -686.480962742971 -0.241648589884 -686.519059897407 -0.038097154435 -686.611172111999 -0.092112214592 -686.624263967402 -0.013091855403 -686.625227478384 -0.000963510983 -686.625445254363 -0.000217775979 -686.625463739863 -0.000018485499 -686.625433322755 0.000030417107 -686.625432609397 0.000000713359 -686.625433687019 -0.000001077622 -686.625433725804 -0.000000038785 -686.625433789597 -0.000000063793 -686.625433794413 -0.000000004816 -686.625433794585 -0.000000000172 -686.625433794610 -0.000000000025 -686.625433794604 0.000000000006 -686.625433795 18 6.832440009576e+02 -3.501091221456e+03 1.181647292971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 4.47D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.67D+02 2.45D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 5.19D-01 7.57D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.66D-04 2.23D-03. 58 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.84D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.63D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.00D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.878 8.507 156.969 6.043 -4.651 74.977 389.634 -4.948 292.333 14.942 -10.644 120.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.700S 2017-11-13T06:49:56.000+01:00 -18.79970 -18.70659 -14.00194 -14.00051 -9.98147 -9.96973 -9.96125 -9.94574 -9.92611 -9.91582 -9.91270 -9.90884 -9.90787 -9.90422 -9.89291 -0.96998 -0.91922 -0.83531 -0.81730 -0.76529 -0.73189 -0.68796 -0.66410 -0.63230 -0.62558 -0.56352 -0.54537 -0.52518 -0.50817 -0.49213 -0.47578 -0.46815 -0.44525 -0.42966 -0.42019 -0.40616 -0.39070 -0.38499 -0.37695 -0.37108 -0.35635 -0.34895 -0.34101 -0.33458 -0.32121 -0.31647 -0.31359 -0.30192 -0.28243 -0.25279 -0.23980 -0.21909 -0.19211 -0.18503 -0.16145 -0.05639 -0.05178 -0.01277 0.03636 0.04975 0.06425 0.08632 0.09299 0.10252 0.10843 0.11261 0.11800 0.12663 0.12893 0.14499 0.15501 0.15930 0.16501 0.16724 0.18250 0.18663 0.19104 0.19415 0.21495 0.22503 0.23515 0.24571 0.24745 0.25707 0.27282 0.27482 0.27636 0.28493 0.29112 0.29282 0.29998 0.31081 0.32373 0.32795 0.33014 0.34402 0.35382 0.35658 0.36466 0.37371 0.38295 0.39052 0.40444 0.40507 0.41809 0.42434 0.43102 0.43889 0.44582 0.46329 0.47546 0.48328 0.48925 0.51755 0.52334 0.53888 0.54747 0.56877 0.57428 0.59299 0.61950 0.62621 0.65179 0.65876 0.67795 0.69276 0.74663 0.78234 0.80537 0.80927 0.83395 0.83968 0.85200 0.86417 0.89912 0.91070 0.92738 0.93665 0.96053 0.98433 0.99184 1.02439 1.03789 1.05141 1.06900 1.07492 1.09742 1.12093 1.15025 1.15265 1.15893 1.18068 1.19037 1.22292 1.29042 1.32215 1.34528 1.35563 1.39193 1.42374 1.46955 1.72540 1.80119 22.27599 22.38537 22.52220 22.55624 22.56600 22.58889 22.61550 22.66646 22.68889 22.71520 22.79305 31.49918 31.51960 41.55517 41.58960 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.348019 -0.314625 -0.404759 -0.709434 0.116055 0.286247 -0.556620 0.550888 -0.321364 -0.449835 0.171499 -0.327945 -0.624324 -0.080471 -0.543712 0.277660 0.238170 0.217973 0.216725 0.216110 0.374402 0.302297 0.312263 0.219927 0.221491 0.273964 0.237623 0.225251 0.222563 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 N C C C C C C C C C C C -0.348019 -0.314625 -0.030357 -0.094874 0.116055 0.286247 -0.278960 0.550888 -0.083195 -0.231862 0.171499 0.104889 0.091058 0.157152 -0.095898 0.00000 6.75327071e-01 -1.85843861e+00 -1.67929169e-02 2.12878239e+02 8.50657638e+00 1.56968818e+02 6.04333741e+00 -4.65126658e+00 7.49767738e+01 -5.3534 -3.0897 0.0004 0.0007 0.0007 9.4700 32.3989 56.5680 59.8424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3555 56.5626 59.8373 80.7104 93.5825 117.2128 126.7474 155.6118 174.3673 213.0355 251.8473 300.6470 307.3142 325.1585 357.8139 360.5568 362.1192 391.2550 436.1803 444.4667 488.2665 559.3579 588.1906 632.8322 665.9730 688.8764 747.8839 758.3384 767.2046 781.4094 796.9600 900.6264 907.4515 923.1483 935.0113 964.7740 974.6840 986.5858 1012.7029 1013.8445 1045.9201 1102.0860 1118.8529 1147.8533 1150.5892 1169.8437 1188.2927 1219.0479 1259.5359 1262.8490 1283.6428 1329.5832 1344.4341 1390.1904 1411.6313 1433.4398 1437.4340 1465.5796 1472.3099 1488.6121 1491.6575 1547.2283 1581.8214 1594.3649 1635.3418 1648.3300 1665.9172 2948.1995 2970.1102 3017.8502 3044.2054 3093.2124 3106.6627 3117.5705 3125.1081 3135.2730 3164.8421 3203.8299 3436.8521 3572.4372 3713.5684 4.5278 3.9509 3.0376 1.1271 2.8649 3.2135 2.8947 4.7020 3.6506 3.9966 3.9536 3.3561 4.1027 1.1701 3.4551 2.6137 1.5681 4.8745 2.8030 2.9298 4.0464 3.6496 4.6517 1.7602 6.1080 4.1195 1.1205 4.4952 4.6392 4.5020 1.5556 3.8747 1.4614 1.5917 1.4363 1.4439 3.4605 1.6755 1.2467 2.1313 1.7860 3.5470 1.2968 1.6276 1.6944 1.4670 2.5445 1.2413 2.0918 1.8004 1.2461 2.5947 1.3266 6.3351 1.2114 1.1937 3.8316 1.1191 1.2174 1.0493 2.4961 1.6974 6.3211 5.7663 1.4704 2.9608 4.7407 1.0571 1.0355 1.1045 1.1015 1.0605 1.0974 1.0950 1.0891 1.0909 1.0934 1.1145 1.0807 1.0448 1.1042 0.0028 0.0074 0.0064 0.0043 0.0148 0.0260 0.0274 0.0671 0.0654 0.1069 0.1477 0.1787 0.2283 0.0729 0.2606 0.2002 0.1211 0.4396 0.3142 0.3410 0.5684 0.6728 0.9482 0.4153 1.5961 1.1518 0.3693 1.5231 1.6089 1.6196 0.5821 1.8517 0.7090 0.7992 0.7398 0.7918 1.9370 0.9609 0.7533 1.2907 1.1511 2.5383 0.9565 1.2634 1.3216 1.1829 2.1169 1.0868 1.9552 1.6917 1.2097 2.7025 1.4127 7.2136 1.4223 1.4451 4.6646 1.4162 1.5548 1.3699 3.2723 2.3942 9.3188 8.6361 2.3169 4.7397 7.7517 5.4136 5.3822 5.9267 6.0144 5.9785 6.2403 6.2702 6.2667 6.3180 6.4524 6.7402 7.5208 7.8562 8.9716 0.1986 8.7249 0.0563 1.4407 1.2093 1.8497 0.6902 1.0874 7.5956 0.0249 4.3013 1.0384 7.9712 234.3660 7.0987 21.2912 78.6632 6.3787 1.7183 0.7208 2.7510 19.5968 4.5418 10.1537 0.3840 0.3408 83.3111 19.7299 31.0446 14.0712 56.7360 16.7673 6.2469 5.1023 19.6486 143.2236 80.4162 12.9600 14.1357 9.3555 16.3414 21.0689 0.1162 6.4551 45.0008 27.7527 188.6096 2.0469 57.9864 35.0321 1.9412 50.4015 4.9175 26.4756 24.8094 38.8230 25.4615 66.2487 63.7183 16.6720 176.9452 189.2707 93.8292 201.7799 72.8378 133.5195 2.7574 43.2017 88.5209 28.1625 42.2975 9.7385 3.6774 8.6901 21.3718 11.8484 19.1887 21.9476 180.1529 75.7105 21.1943 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.20 0.00 0.00 0.20 0.00 0.01 -0.13 0.01 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 -0.13 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