Gaussian 09 GINC-KIMIK2026 CBGUSER 000043715 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7161.inp" -scrdir="/scratch/" chk=000043715.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043715 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 16 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 15.9949146 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 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 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 15 4 12 8 15 12 5 11 16 6 7 9 17 10 18 9 10 19 20 13 21 14 22 23 24 25 26 27 28 29 1.436 1.3613 1.3611 1.4268 1.2236 1.4911 1.5118 1.0995 1.3948 1.3949 1.3948 1.0868 1.395 1.0868 1.3949 1.395 1.0867 1.0846 1.338 1.0878 1.4988 1.0845 1.0842 1.093 1.0928 1.0938 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 4 4 13 1 1 3 11 11 22 12 12 12 24 24 25 2 2 2 27 27 28 1 2 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 5 11 16 11 16 16 6 7 7 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 3 14 14 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.2551 117.0731 110.2777 108.3437 106.6236 112.9854 109.5715 108.8261 119.9933 120.0013 120.0054 119.9923 120.7659 119.2417 120.0043 121.4924 118.4932 119.9843 120.0196 119.9961 120.0113 119.6645 120.3241 119.9905 116.1816 123.8273 124.1276 117.5469 118.3139 126.6053 109.3423 124.0524 120.4274 121.5541 118.0186 109.8152 109.8528 109.3433 110.6727 108.5481 108.5743 111.5529 111.5551 107.1704 112.2693 106.972 106.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 15 15 8 8 8 1 1 11 11 16 16 1 1 5 5 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 2 2 10 10 2 2 9 9 4 4 21 21 1 1 1 3 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 4 4 12 12 8 8 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 11 16 3 14 9 10 27 28 29 6 7 6 7 6 7 13 21 13 21 13 21 9 17 9 17 10 18 10 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 22 23 22 23 24 25 26 24 25 26 60.0007 -175.8682 -58.8809 0.0077 179.9742 179.9994 -0.005 63.2818 -63.1675 -179.9404 -145.5245 34.4891 93.065 -86.9213 -28.4569 151.5567 114.2029 -64.5393 -123.3001 57.9577 -1.3584 179.8994 -179.9898 -0.0712 -0.0034 179.9152 179.9932 1.1628 0.0068 -178.8235 0.0018 179.9788 -179.918 0.059 -0.0087 -179.757 178.8565 -0.8919 179.992 0.0151 -0.0037 -179.9805 -179.9885 -0.2604 0.0071 179.7353 -179.3757 0.6547 -0.6424 179.3879 60.9316 -61.0101 179.9334 -119.1009 118.9574 -0.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6447 LenP2D= 21588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.01D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00053 0.00313 0.00365 0.01321 0.01607 0.01679 0.02098 0.02123 0.02155 0.02156 0.02162 0.02170 0.02175 0.02184 0.02197 0.02730 0.02941 0.03157 0.04745 0.05035 0.06699 0.07340 0.07902 0.08756 0.10017 0.10708 0.13842 0.15006 0.15683 0.15823 0.15987 0.16000 0.16005 0.16016 0.16019 0.16079 0.16103 0.16438 0.16803 0.17607 0.19078 0.20973 0.21776 0.21965 0.22938 0.23361 0.24616 0.25124 0.25692 0.27277 0.28404 0.31093 0.31859 0.33087 0.33872 0.34186 0.34205 0.34331 0.34449 0.34586 0.34921 0.35106 0.35193 0.35217 0.35330 0.35467 0.35511 0.36016 0.37441 0.41129 0.41970 0.42884 0.44362 0.46356 0.46683 0.47604 0.53037 0.55347 0.58092 0.90562 RFO step: Lambda=-2.11955678D-08. 1 2 3 0.00115655 0.00000188 0.00000000 0.00000181 0.00000001 0.00000001 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 A47 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 2.88617 2.64568 2.65059 2.76851 2.36677 2.87070 2.85181 2.08707 2.68182 2.67585 2.65643 2.07044 2.66754 2.07106 2.67866 2.68015 2.06738 2.06742 2.56053 2.07566 2.86201 2.07011 2.07324 2.08867 2.08196 2.07868 2.09287 2.09279 2.07829 2.02581 2.05317 1.90092 1.83515 1.86840 1.99853 1.91917 1.93523 2.09414 2.12022 2.06882 2.11223 2.08515 2.08569 2.11605 2.09130 2.07566 2.01296 2.17469 2.09553 2.09063 2.12176 2.07075 2.08305 2.08631 2.11382 2.15521 2.03193 2.09595 2.15714 1.92539 2.20059 2.12130 2.12433 2.03754 1.90779 1.93381 1.91398 1.87950 1.89892 1.92912 1.94395 1.94297 1.83423 1.91302 1.91395 1.91423 1.55773 -2.57585 -0.51662 0.05108 -3.07845 3.13027 -0.00655 1.07343 -1.06744 -3.13851 -2.01794 1.12136 2.21672 -0.92716 0.02436 -3.11952 2.05990 -1.09680 -2.13755 0.98894 0.04639 -3.11031 -3.13379 0.02389 0.01002 -3.11548 3.14119 -0.02075 -0.00265 3.11859 -0.00753 -3.13968 3.11796 -0.01419 -0.00705 3.13474 -3.12847 0.01332 -3.13948 -0.00706 -0.00243 3.13000 -3.13697 0.00442 0.00960 -3.13219 3.11896 -0.01710 -0.00699 3.14013 1.36486 -0.70369 -2.83794 -1.76429 2.45034 0.31609 0.00006 -0.00003 -0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00021 0.00002 -0.00004 -0.00001 0.00000 -0.00007 -0.00002 0.00000 -0.00003 0.00003 0.00004 0.00002 -0.00005 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00007 -0.00005 -0.00005 0.00010 0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00004 -0.00008 0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00016 0.00004 0.00003 0.00007 -0.00017 0.00017 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00025 0.00030 0.00027 0.00009 0.00029 -0.00003 -0.00005 0.00010 0.00012 0.00011 0.00001 0.00004 0.00006 0.00009 -0.00007 -0.00004 0.00008 0.00013 0.00002 0.00006 0.00017 0.00021 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00007 0.00003 0.00010 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00008 -0.00011 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00009 -0.00002 0.00005 -0.00006 0.00330 0.00328 0.00301 0.00350 0.00349 0.00322 0.00006 -0.00008 -0.00007 -0.00009 0.00004 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00007 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00007 0.00000 -0.00001 -0.00022 -0.00025 -0.00025 0.00002 -0.00002 -0.00013 -0.00012 0.00014 0.00018 0.00016 -0.00050 -0.00042 -0.00042 -0.00035 -0.00050 -0.00042 -0.00038 -0.00055 -0.00041 -0.00058 -0.00034 -0.00051 0.00002 0.00006 -0.00006 -0.00002 0.00001 -0.00004 0.00008 0.00004 0.00000 0.00001 -0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00004 0.00005 0.00003 -0.00003 -0.00007 -0.00002 -0.00006 -0.00020 0.00007 -0.00002 0.00025 0.00041 0.00031 0.00037 0.00037 0.00026 0.00033 0.00027 -0.00006 -0.00011 -0.00011 0.00004 -0.00009 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00006 0.00006 -0.00006 -0.00012 -0.00007 0.00011 0.00007 0.00005 -0.00007 0.00011 -0.00004 0.00003 0.00005 -0.00009 0.00001 -0.00004 0.00003 0.00008 -0.00004 -0.00004 -0.00001 -0.00008 0.00009 0.00004 0.00007 -0.00011 -0.00005 0.00000 0.00005 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00012 0.00003 0.00001 0.00014 -0.00021 0.00014 0.00002 0.00005 0.00003 -0.00010 0.00000 0.00000 0.00003 0.00005 0.00002 0.00011 0.00027 -0.00016 -0.00017 0.00023 0.00030 0.00026 -0.00050 -0.00038 -0.00036 -0.00025 -0.00057 -0.00046 -0.00029 -0.00042 -0.00039 -0.00051 -0.00017 -0.00030 0.00002 0.00003 -0.00008 -0.00008 0.00000 0.00003 0.00011 0.00014 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00007 -0.00007 0.00007 0.00007 0.00008 0.00008 -0.00004 -0.00004 -0.00005 -0.00005 -0.00011 0.00006 0.00003 0.00019 0.00371 0.00359 0.00339 0.00387 0.00375 0.00355 2.88644 2.64563 2.65048 2.76840 2.36680 2.87062 2.85181 2.08705 2.68184 2.67584 2.65644 2.07045 2.66749 2.07107 2.67865 2.68020 2.06738 2.06743 2.56053 2.07565 2.86203 2.07012 2.07324 2.08871 2.08192 2.07869 2.09290 2.09281 2.07828 2.02575 2.05323 1.90087 1.83502 1.86833 1.99864 1.91923 1.93528 2.09407 2.12033 2.06878 2.11226 2.08521 2.08561 2.11606 2.09126 2.07569 2.01304 2.17465 2.09549 2.09062 2.12168 2.07084 2.08309 2.08639 2.11371 2.15516 2.03193 2.09600 2.15716 1.92541 2.20054 2.12131 2.12431 2.03755 1.90767 1.93384 1.91399 1.87964 1.89871 1.92926 1.94397 1.94302 1.83426 1.91293 1.91394 1.91423 1.55776 -2.57581 -0.51661 0.05119 -3.07818 3.13011 -0.00672 1.07367 -1.06713 -3.13825 -2.01844 1.12098 2.21636 -0.92741 0.02379 -3.11998 2.05961 -1.09722 -2.13793 0.98842 0.04622 -3.11061 -3.13377 0.02392 0.00993 -3.11556 3.14119 -0.02072 -0.00255 3.11873 -0.00754 -3.13969 3.11795 -0.01420 -0.00709 3.13470 -3.12855 0.01324 -3.13941 -0.00699 -0.00235 3.13008 -3.13701 0.00438 0.00955 -3.13224 3.11886 -0.01704 -0.00697 3.14032 1.36857 -0.70010 -2.83456 -1.76042 2.45409 0.31964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.006196 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452296e-08 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 15 4 12 8 15 12 5 11 16 6 7 9 17 10 18 9 10 19 20 13 21 14 22 23 24 25 26 27 28 29 1.5273 1.4 1.4026 1.465 1.2524 1.5191 1.5091 1.1044 1.4192 1.416 1.4057 1.0956 1.4116 1.096 1.4175 1.4183 1.094 1.094 1.355 1.0984 1.5145 1.0955 1.0971 1.1053 1.1017 1.1 1.1075 1.1075 1.0998 -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 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 4 8 1 1 1 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 4 4 13 1 1 3 11 11 22 12 12 12 24 24 25 2 2 2 27 27 28 1 2 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 5 11 16 11 16 16 6 7 7 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 3 14 14 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.0702 117.6377 108.9149 105.1463 107.0513 114.5073 109.9602 110.8804 119.9855 121.4799 118.5345 121.0218 119.4706 119.5013 121.2405 119.8229 118.9265 115.3341 124.6006 120.0647 119.7845 121.5681 118.6453 119.3501 119.537 121.1129 123.4845 116.4208 120.089 123.5949 110.3168 126.0843 121.5414 121.7152 116.7427 109.3082 110.7993 109.6627 107.6875 108.8003 110.5304 111.3799 111.324 105.0935 109.6081 109.6611 109.6774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 15 15 8 8 8 1 1 11 11 16 16 1 1 5 5 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 2 2 10 10 2 2 9 9 4 4 21 21 1 1 1 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 4 4 4 12 12 8 8 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 5 11 16 3 14 9 10 27 28 29 6 7 6 7 6 7 13 21 13 21 13 21 9 17 9 17 10 18 10 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 22 23 22 23 24 25 26 24 25 89.2513 -147.5856 -29.6003 2.9265 -176.382 179.3513 -0.3754 61.5032 -61.1597 -179.8234 -115.6195 64.2494 127.0088 -53.1223 1.3956 -178.7354 118.0237 -62.842 -122.4725 56.6619 2.6581 -178.2076 -179.5532 1.369 0.574 -178.5038 179.9771 -1.189 -0.1521 178.6818 -0.4315 -179.8905 178.6461 -0.8129 -0.4041 179.6072 -179.2482 0.7631 -179.8791 -0.4043 -0.1391 179.3357 -179.7352 0.2534 0.5503 -179.4611 178.7034 -0.9795 -0.4006 179.9165 78.201 -40.3186 -162.6022 -101.0863 140.3941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.285851 0.000000 2.310154 5.714183 0.000000 1.436031 5.641903 2.722094 0.000000 2.402005 4.150838 2.808987 1.491065 0.000000 3.629240 3.658520 3.442561 2.499619 1.394809 0.000000 2.794128 3.658785 3.217382 2.499790 1.394892 2.416018 0.000000 4.964860 1.361054 4.553551 4.280849 2.789785 2.416139 2.416041 0.000000 4.755036 2.386606 4.274630 3.781324 2.415821 1.394848 2.789631 1.394911 0.000000 4.153028 2.387089 4.095589 3.781650 2.416134 2.789980 1.394959 1.394978 2.416067 0.000000 2.390462 6.385606 4.204566 1.511823 2.503881 3.361148 3.307269 5.066014 4.581916 4.542753 0.000000 1.361337 6.228254 1.223558 2.362955 2.858194 3.885650 3.103392 4.995194 4.846492 4.245289 3.648669 0.000000 3.419159 7.379580 5.093929 2.519043 3.587891 4.112849 4.572288 6.084934 5.384369 5.743172 1.337992 4.613456 0.000000 2.334762 7.302495 2.407722 3.669209 4.219842 5.335940 4.144607 6.154698 6.205440 5.216718 4.708382 1.498772 5.654663 0.000000 6.834198 1.426810 6.361752 6.418647 4.965799 4.793421 4.103782 2.378221 3.670799 2.709058 7.121914 6.741117 8.234019 7.594786 0.000000 2.043191 6.098834 2.647364 1.099548 2.128541 2.620786 3.357237 4.763245 3.993322 4.511192 2.137163 2.592406 2.618285 3.962954 7.025427 0.000000 3.987435 4.530179 3.770423 2.719725 2.162739 1.086792 3.405985 3.395815 2.146566 3.876703 3.457922 4.274296 3.868001 5.771189 5.763139 2.428966 0.000000 2.533361 4.523045 3.418082 2.732720 2.170456 3.410674 1.086849 3.390545 3.876095 2.138618 3.368907 2.939517 4.704559 3.646613 4.707473 3.723753 4.319367 0.000000 5.706123 2.634805 5.054618 4.649185 3.398352 2.151008 3.876299 2.158078 1.086681 3.403035 5.393058 5.751064 6.024929 7.141858 4.052241 4.683967 2.463565 4.962763 0.000000 4.746196 2.694033 4.752902 4.610684 3.371689 3.872847 2.111258 2.192467 3.423071 1.084612 5.291706 4.786533 6.550859 5.506787 2.409143 5.425708 4.959625 2.392112 4.334067 0.000000 2.782642 6.354667 4.774650 2.233821 2.855666 3.854577 3.222121 5.100711 4.877295 4.394791 1.087772 4.088529 2.086648 4.966411 6.914213 3.104234 4.174128 3.070490 5.761244 4.975274 0.000000 4.299200 8.051851 6.127911 3.501917 4.468661 4.984695 5.316722 6.806302 6.166421 6.437983 2.106182 5.567126 1.084466 6.501594 8.853635 3.699632 4.763911 5.368574 6.780851 7.177552 2.403277 0.000000 3.709662 7.705707 5.016766 2.773010 3.893847 4.190499 5.071837 6.409689 5.524542 6.219822 2.117577 4.704096 1.084244 5.810678 8.678977 2.413748 3.692329 5.319122 6.044789 7.113732 3.066424 1.859128 0.000000 2.609020 7.171637 3.102245 3.966189 4.355990 5.596361 3.954338 6.081904 6.350216 4.964254 4.836535 2.133424 5.914065 1.092970 7.280134 4.513983 6.185974 3.222833 7.358094 5.062564 4.851881 6.661723 6.254780 0.000000 2.610119 8.240657 3.101832 3.966925 4.830473 5.950482 4.933296 7.035129 6.963227 6.116953 4.799065 2.133782 5.553947 1.092814 8.590582 4.139672 6.244731 4.405974 7.878533 6.454543 5.113446 6.340104 5.649572 1.797818 0.000000 3.272879 7.517183 2.546277 4.479298 4.848083 5.812872 4.733822 6.471973 6.555863 5.621375 5.660923 2.128099 6.592252 1.093828 7.773244 4.639445 6.243566 4.341588 7.428751 5.864690 5.970329 7.489772 6.653061 1.775284 1.775449 0.000000 6.813563 2.093764 6.708255 6.404083 5.014232 5.014288 4.033344 2.718880 4.033287 2.718896 6.903328 6.905542 8.028453 7.713952 1.095352 7.136900 6.017834 4.498537 4.530433 2.227342 6.540121 8.538573 8.594347 7.285643 8.665987 8.017229 0.000000 6.605477 2.093737 5.948138 6.402887 5.013024 5.013446 4.031889 2.718069 4.032709 2.717386 7.259152 6.335290 8.445302 7.037530 1.095282 7.008918 6.017530 4.504612 4.530373 2.228890 7.075371 9.133580 8.868056 6.697874 8.080171 7.104612 1.818992 0.000000 7.904983 2.038859 7.322260 7.449159 5.977784 5.664938 5.183380 3.273088 4.425013 3.788999 8.143483 7.773019 9.213819 8.624617 1.094893 8.006082 6.566235 5.802223 4.583667 3.486672 7.945519 9.817355 9.632063 8.321754 9.635190 8.745150 1.760325 1.760212 0.000000 0.9156558 0.3688941 0.3024882 -9.95784 -9.94635 -9.91070 -9.90224 -9.90004 -9.89984 -9.89918 -9.89646 -9.89645 -9.89641 -1.03110 -0.99021 -0.94826 -0.78803 -0.74320 -0.69565 -0.68753 -0.68183 -0.64943 -0.61456 -0.56288 -0.54084 -0.52272 -0.50521 -0.48829 -0.45923 -0.44135 -0.42534 -0.42438 -0.42362 -0.41383 -0.40110 -0.38649 -0.38173 -0.37802 -0.36350 -0.35358 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22.41259 22.44914 22.52301 22.54774 22.58553 22.61633 22.62760 22.67400 22.70347 22.74290 22.81546 41.53790 41.55537 41.57631 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 -18.80419 -18.78934 -18.75435 -10.02274 -9.96248 -9.95784 -9.94635 -9.91070 -9.90224 -9.90004 -9.89984 -9.89918 -9.89646 -9.89645 -9.89641 -1.03110 -0.99021 -0.94826 -0.78803 -0.74320 -0.69565 -0.68753 -0.68183 -0.64943 -0.61456 -0.56288 -0.54084 -0.52272 -0.50521 -0.48829 -0.45923 -0.44135 -0.42534 -0.42438 -0.42362 -0.41383 -0.40110 -0.38649 -0.38173 -0.37802 -0.36350 -0.35358 -0.34883 -0.33970 -0.32957 -0.32417 -0.31472 -0.29469 -0.27822 -0.27323 -0.26038 -0.24628 -0.22677 -0.22239 -0.18619 -0.04267 -0.03667 -0.02964 -0.00922 0.05582 0.08100 0.09292 0.09870 0.10066 0.11632 0.11776 0.12470 0.13059 0.13823 0.15324 0.15964 0.16174 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AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438583 0.000000 2.338618 6.809524 0.000000 1.527295 5.758885 2.784374 0.000000 2.478817 4.240698 3.407946 1.519111 0.000000 3.542826 3.683108 3.582822 2.544921 1.419159 0.000000 3.100370 3.759871 4.496282 2.561118 1.416000 2.436991 0.000000 5.072899 1.402629 5.581884 4.360295 2.841275 2.442317 2.442687 0.000000 4.722492 2.382881 4.748002 3.844348 2.458924 1.405721 2.820324 1.417485 0.000000 4.401518 2.497630 5.477186 3.861863 2.463939 2.826300 1.411604 1.418277 2.456643 0.000000 2.411329 6.549477 4.109608 1.509115 2.546967 3.684559 3.110338 5.175786 4.864098 4.450262 0.000000 1.400035 6.866324 1.252439 2.484380 3.246966 3.879129 4.049896 5.579672 5.028946 5.164553 3.637613 0.000000 3.474037 7.530622 4.774713 2.523823 3.633012 4.502576 4.345323 6.192241 5.721655 5.607111 1.354976 4.500029 0.000000 2.392962 7.776330 2.469152 3.812277 4.487067 5.205005 4.973734 6.565430 6.207629 6.013474 4.748632 1.514510 5.649516 0.000000 7.184830 1.465033 7.856965 6.641358 5.147211 4.894461 4.301134 2.453598 3.725675 2.890557 7.269359 7.728920 8.324637 8.473419 0.000000 2.131109 6.194201 2.367046 1.104430 2.161694 2.612540 3.462467 4.841647 4.016744 4.625522 2.164552 2.543720 2.652601 4.021959 7.243049 0.000000 3.762887 4.548545 3.222418 2.741530 2.178149 1.095627 3.430865 3.433301 2.166407 3.921741 3.940577 3.839461 4.511934 5.265089 5.855359 2.342649 0.000000 2.996599 4.655102 4.857513 2.775906 2.179389 3.434074 1.095956 3.431162 3.916154 2.165717 2.936160 4.149680 4.234311 4.858632 4.951419 3.838545 4.341874 0.000000 5.623688 2.560674 5.281096 4.730715 3.458086 2.187029 3.914103 2.166317 1.094010 3.438149 5.789423 5.758192 6.527487 6.948920 4.022636 4.711498 2.518108 5.009832 0.000000 5.115604 2.788607 6.388966 4.730874 3.447819 3.920216 2.170762 2.193618 3.454921 1.094033 5.138254 5.943127 6.320231 6.616374 2.587160 5.589597 5.015603 2.481091 4.348313 0.000000 2.749971 6.527642 4.817739 2.226887 2.879252 4.191907 2.914168 5.198765 5.186124 4.221267 1.098392 4.127308 2.129490 5.006528 7.035478 3.127419 4.673971 2.389470 6.199049 4.700151 0.000000 4.359253 8.233298 5.826028 3.525122 4.531105 5.453151 5.032898 6.934856 6.587699 6.251366 2.142177 5.462424 1.095457 6.495278 8.918400 3.746091 5.528945 4.771764 7.410492 6.846065 2.478765 0.000000 3.797074 7.827668 4.543748 2.783466 3.938559 4.520503 4.918693 6.506031 5.806143 6.132557 2.145362 4.538741 1.097112 5.795641 8.771416 2.448984 4.264870 4.994051 6.476102 6.960443 3.116166 1.866895 0.000000 2.801806 7.303749 3.061134 4.186123 4.517447 5.221106 4.748111 6.192086 6.018438 5.608037 5.182115 2.149969 6.249483 1.105278 7.878296 4.565598 5.454946 4.628704 6.772763 6.098121 5.280780 7.084943 6.500876 0.000000 2.538384 8.410319 3.267874 4.038688 4.907147 5.832790 5.273100 7.152778 6.892507 6.422920 4.643604 2.166230 5.481887 1.101726 9.013569 4.366516 5.948082 4.938916 7.717795 6.937312 4.772274 6.190800 5.742767 1.781961 0.000000 3.318553 8.489164 2.642133 4.615318 5.313329 5.840255 5.928853 7.324787 6.838143 6.914011 5.614600 2.150546 6.386267 1.099992 9.261357 4.605847 5.736763 5.904050 7.462723 7.562795 5.984738 7.261013 6.380186 1.793113 1.809368 0.000000 7.278558 2.134445 8.214830 6.640224 5.202928 5.131438 4.227681 2.780695 4.101062 2.878391 7.042238 8.002263 8.043210 8.787760 1.107499 7.317118 6.136295 4.746960 4.528431 2.382025 6.706510 8.518558 8.575744 8.249556 9.217000 9.654181 0.000000 6.946412 2.133722 7.686065 6.637287 5.198744 5.121516 4.227606 2.777400 4.092142 2.877813 7.318666 7.442214 8.482842 8.006938 1.107456 7.317549 6.117885 4.743316 4.514731 2.383461 7.009818 9.096255 8.983668 7.303957 8.531011 8.797831 1.810030 0.000000 8.203741 2.048158 8.718584 7.636261 6.125473 5.715154 5.366859 3.328706 4.430684 3.962623 8.301134 8.672528 9.317485 9.415711 1.099782 8.169958 6.596539 6.047725 4.486409 3.681136 8.104259 9.917092 9.714983 8.796649 10.006863 10.152904 1.804352 1.804498 0.000000 0.9367689 0.3096909 0.2739624 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= 176 176 176 176 176 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 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= 6372 LenP2D= 21169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.61D-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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.111391361785 -690.112810273003 -0.001418911218 -690.280344515793 -0.167534242790 -689.896154496550 0.384190019242 -690.379166750984 -0.483012254433 -690.408264241853 -0.029097490870 -690.409832585127 -0.001568343274 -690.409888044587 -0.000055459459 -690.409894701626 -0.000006657039 -690.409909540281 -0.000014838655 -690.409909417533 0.000000122749 -690.409909760037 -0.000000342504 -690.409909790718 -0.000000030681 -690.409909797128 -0.000000006410 -690.409909798060 -0.000000000932 -690.409909798123 -0.000000000063 -690.409909798133 -0.000000000010 -690.409909798 17 6.881241229463e+02 -3.559170140065e+03 1.207086053505e+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= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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. -4.73859529e-02 4.80895396e-02 1.03057044e+00 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 8 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 -0.016390117 -0.000512718 0.022783495 0.026147547 -0.011049079 -0.021796150 0.020918830 -0.004869558 -0.035840403 -0.002157824 -0.029398160 -0.011533580 -0.003675072 -0.002532684 0.002024628 0.006085503 -0.002794435 -0.002683593 0.003788260 -0.002068866 0.005433859 -0.007772256 0.006415168 0.010479729 0.003261317 -0.010016739 -0.013973626 -0.014247797 0.006910672 0.014162471 0.001852254 0.013367306 0.004953626 -0.020647191 0.030542999 0.018156748 -0.004610255 -0.007401983 -0.003994037 0.000110990 0.008520423 -0.002726089 0.018647837 0.005474711 0.004372087 -0.000109316 -0.003868327 -0.006349410 -0.003594090 -0.002302717 -0.004366524 -0.005550123 0.002280552 0.002668800 0.005451639 -0.000839299 -0.002861581 0.006455297 0.002214473 0.001663327 0.005108580 0.003680962 0.006514639 -0.002385493 -0.007035852 0.002398362 -0.003730831 -0.001710073 -0.007796156 -0.002256929 0.000125569 0.008094215 -0.006515752 -0.001029982 0.004962121 0.000975814 0.003436475 -0.002579431 -0.004322402 0.000097713 0.008280804 -0.005289136 0.006610605 0.003849747 0.004450714 -0.002247155 -0.004298079 0.035840403 0.010279845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.431239790765 -690.431269930855 -0.000030140089 -690.431313561969 -0.000043631115 -690.431312952637 0.000000609332 -690.431313934119 -0.000000981481 -690.431313917732 0.000000016387 -690.431313991521 -0.000000073790 -690.431313992709 -0.000000001187 -690.431313992790 -0.000000000082 -690.431313992809 -0.000000000019 -690.431313992796 0.000000000013 -690.431313993 11 6.870712476915e+02 -3.492193502541e+03 1.174319695779e+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= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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. (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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13248 0.85920 0.95586 0.90416 1.20092 1.02672 1.16758 0.43003 0.23214 0.35779 1.13233 0.85936 0.94573 0.90114 1.00318 1.29629 1.12918 0.21083 0.46662 0.31871 1.13253 0.85917 0.97551 0.85858 1.06342 1.25233 1.06071 0.38851 0.42875 0.23591 1.17444 0.81389 0.74131 0.70116 0.87194 0.73207 0.95394 0.08222 0.06130 0.15509 1.17435 0.81401 0.75348 0.38405 0.88398 0.80361 0.91370 -0.16521 0.20295 -0.29311 1.17441 0.81403 0.75451 0.55336 0.92154 0.75466 0.93142 0.10085 0.24232 0.15280 1.17438 0.81398 0.75049 0.57182 0.91615 0.76183 0.93215 0.08775 0.22683 0.14305 1.17449 0.81403 0.77775 0.32236 0.75947 0.80554 0.95839 -0.03299 0.18799 -0.08577 1.17434 0.81411 0.74932 0.54831 0.92192 0.78766 0.91924 0.06528 0.24067 0.12733 1.17431 0.81412 0.74528 0.53059 0.91752 0.80833 0.91293 0.05169 0.28289 0.11799 1.17447 0.81409 0.76346 0.43761 0.79728 0.87219 0.91104 0.16667 0.04190 0.05873 1.17470 0.81405 0.81476 0.21594 0.74183 0.84777 0.83226 0.13237 0.05805 0.06085 1.17447 0.81423 0.75708 0.59631 0.78547 0.88674 0.93204 0.23101 0.17406 0.22825 1.17417 0.81434 0.72780 0.71272 0.92404 0.87859 0.94159 0.20488 0.16295 0.21234 1.17435 0.81432 0.74834 0.68719 0.88797 0.95275 0.79437 0.18471 0.18168 0.11226 0.51018 0.24808 0.51446 0.24020 0.51610 0.25094 0.51131 0.23717 0.51571 0.24522 0.51536 0.25514 0.51258 0.26916 0.51212 0.26605 0.50247 0.24919 0.50463 0.24800 0.50527 0.25076 0.51170 0.26686 0.51167 0.26688 0.51293 0.24056 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 O 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 -0.266894 -0.263361 -0.255418 -0.287348 0.528185 -0.399904 -0.378422 0.318745 -0.348184 -0.355652 -0.037429 0.307419 -0.579662 -0.753431 -0.537946 0.241736 0.245340 0.232968 0.251519 0.239067 0.229498 0.218265 0.221832 0.248339 0.247369 0.243973 0.221434 0.221450 0.246512 0.00000 4.94506467e-01 5.14540818e-02 1.32203627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2569 0.1308 3.3603 3.5900 -78.1518 -84.2009 -87.2718 2.8793 3.8377 4.4195 5.0564 -0.9928 -4.0636 2.8793 3.8377 4.4195 65.9940 7.8619 11.1833 -26.5802 14.0841 42.4478 27.1486 -17.7956 4.7803 -1.3668 -3441.2653 -1018.4374 -581.9581 81.0757 65.2744 56.0476 73.9834 -140.5745 105.0121 -728.2294 -732.4030 -283.0844 53.9308 -41.7270 53.8410 0 -690.431314 3.894E-9 1.977E-5 3.7592896,-0.7380999,-3.0211896,2.1406777,2.8532067,3.2857557 C01 [X(C12H14O3)] 0.4945065 0.0514541 1.3220363 @ -0.000036048 0.000064193 0.000011546 -0.000022849 -0.000002816 0.000038839 0.000001326 -0.000004555 -0.000024422 0.000054454 -0.000066350 -0.000044867 -0.000024868 0.000018020 0.000045757 -0.000000007 -0.000007396 -0.000007221 0.000023377 0.000003834 -0.000018466 0.000049800 0.000007519 -0.000019819 0.000000384 0.000000197 -0.000002051 -0.000028288 -0.000002812 0.000001341 -0.000015673 0.000002021 0.000019270 0.000000410 -0.000023706 0.000046976 -0.000004625 0.000007121 0.000006696 -0.000001556 0.000010281 0.000004881 -0.000013894 -0.000003073 -0.000061507 -0.000003731 0.000005994 0.000006750 -0.000001212 -0.000002937 -0.000005345 0.000000345 -0.000001573 0.000000534 -0.000011248 -0.000005669 -0.000007409 0.000013788 0.000002248 -0.000006151 0.000008646 0.000004221 0.000000619 0.000003592 -0.000000824 0.000008369 0.000002573 -0.000001535 0.000006655 0.000001687 0.000002281 -0.000003053 0.000000683 -0.000007251 0.000003211 0.000000957 -0.000001149 0.000004315 0.000001561 0.000000106 0.000001621 0.000000774 0.000001723 0.000001296 -0.000000357 0.000001888 -0.000008365 192.12659999999994 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000043715 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8227.inp" -scrdir="/scratch/" chk=000043715-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 000043715 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 16 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 15.9949146 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 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 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| 0.000187 0.000051 0.099992 0.032165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.072287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.3712278027 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 0 192.12659999999994 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438582 0.000000 2.338618 6.809524 0.000000 1.527296 5.758885 2.784374 0.000000 2.478817 4.240698 3.407947 1.519111 0.000000 3.542825 3.683108 3.582822 2.544921 1.419159 0.000000 3.100370 3.759871 4.496282 2.561117 1.416001 2.436992 0.000000 5.072898 1.402630 5.581884 4.360294 2.841275 2.442317 2.442686 0.000000 4.722492 2.382881 4.748002 3.844348 2.458924 1.405721 2.820324 1.417485 0.000000 4.401518 2.497630 5.477187 3.861863 2.463939 2.826300 1.411604 1.418276 2.456642 0.000000 2.411330 6.549477 4.109609 1.509115 2.546967 3.684559 3.110339 5.175786 4.864098 4.450263 0.000000 1.400034 6.866324 1.252439 2.484380 3.246966 3.879129 4.049896 5.579672 5.028946 5.164553 3.637613 0.000000 3.474037 7.530622 4.774713 2.523823 3.633011 4.502575 4.345323 6.192241 5.721655 5.607111 1.354976 4.500029 0.000000 2.392962 7.776330 2.469153 3.812277 4.487067 5.205005 4.973734 6.565430 6.207629 6.013474 4.748632 1.514510 5.649516 0.000000 7.184830 1.465033 7.856965 6.641358 5.147211 4.894462 4.301135 2.453598 3.725675 2.890556 7.269359 7.728920 8.324637 8.473419 0.000000 2.131108 6.194201 2.367046 1.104430 2.161694 2.612539 3.462467 4.841647 4.016744 4.625523 2.164552 2.543720 2.652601 4.021959 7.243049 0.000000 3.762887 4.548546 3.222417 2.741530 2.178149 1.095627 3.430866 3.433302 2.166408 3.921741 3.940577 3.839461 4.511934 5.265089 5.855360 2.342649 0.000000 2.996599 4.655103 4.857514 2.775905 2.179390 3.434075 1.095957 3.431162 3.916154 2.165718 2.936160 4.149680 4.234311 4.858632 4.951420 3.838545 4.341875 0.000000 5.623689 2.560674 5.281097 4.730715 3.458086 2.187030 3.914103 2.166318 1.094011 3.438149 5.789423 5.758192 6.527487 6.948921 4.022636 4.711499 2.518109 5.009833 0.000000 5.115604 2.788608 6.388967 4.730874 3.447819 3.920217 2.170762 2.193618 3.454920 1.094033 5.138254 5.943127 6.320231 6.616374 2.587160 5.589597 5.015604 2.481091 4.348313 0.000000 2.749972 6.527643 4.817740 2.226887 2.879253 4.191907 2.914169 5.198765 5.186124 4.221268 1.098392 4.127308 2.129490 5.006528 7.035479 3.127419 4.673972 2.389470 6.199050 4.700152 0.000000 4.359253 8.233298 5.826028 3.525122 4.531105 5.453151 5.032899 6.934856 6.587699 6.251367 2.142177 5.462424 1.095457 6.495278 8.918400 3.746090 5.528946 4.771763 7.410492 6.846065 2.478765 0.000000 3.797074 7.827667 4.543748 2.783466 3.938559 4.520502 4.918693 6.506031 5.806143 6.132557 2.145361 4.538740 1.097111 5.795641 8.771416 2.448984 4.264870 4.994051 6.476103 6.960443 3.116165 1.866895 0.000000 2.801805 7.303749 3.061134 4.186123 4.517446 5.221106 4.748111 6.192086 6.018437 5.608037 5.182115 2.149969 6.249483 1.105278 7.878297 4.565598 5.454945 4.628704 6.772763 6.098121 5.280780 7.084943 6.500876 0.000000 2.538384 8.410319 3.267874 4.038688 4.907147 5.832790 5.273100 7.152778 6.892507 6.422920 4.643605 2.166230 5.481887 1.101725 9.013569 4.366516 5.948081 4.938916 7.717795 6.937312 4.772274 6.190801 5.742767 1.781960 0.000000 3.318553 8.489164 2.642133 4.615319 5.313330 5.840255 5.928853 7.324787 6.838144 6.914011 5.614601 2.150547 6.386268 1.099993 9.261358 4.605847 5.736763 5.904050 7.462724 7.562796 5.984739 7.261013 6.380186 1.793113 1.809368 0.000000 7.278557 2.134445 8.214829 6.640223 5.202928 5.131438 4.227680 2.780695 4.101061 2.878390 7.042238 8.002263 8.043209 8.787760 1.107499 7.317118 6.136296 4.746960 4.528431 2.382025 6.706510 8.518558 8.575743 8.249555 9.216999 9.654181 0.000000 6.946412 2.133722 7.686065 6.637287 5.198744 5.121517 4.227605 2.777400 4.092141 2.877813 7.318666 7.442214 8.482842 8.006938 1.107457 7.317549 6.117886 4.743316 4.514730 2.383462 7.009818 9.096256 8.983668 7.303957 8.531011 8.797832 1.810030 0.000000 8.203741 2.048158 8.718585 7.636261 6.125473 5.715155 5.366858 3.328706 4.430684 3.962622 8.301134 8.672528 9.317485 9.415712 1.099782 8.169958 6.596540 6.047725 4.486409 3.681136 8.104259 9.917092 9.714982 8.796649 10.006863 10.152904 1.804353 1.804498 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,14,15,11,6,7,9,10,12,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2;s6s8;s7s8;s4;s1s3;s11;s12;s2;s4;s6;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9367688 0.3096909 0.2739624 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= 6372 LenP2D= 21169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.61D-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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.150764540119 -690.125966160592 0.024798379527 -690.286355065845 -0.160388905253 -689.940497262925 0.345857802921 -690.406194004215 -0.465696741290 -690.428603116140 -0.022409111925 -690.431187424852 -0.002584308712 -690.431335757766 -0.000148332914 -690.431342547917 -0.000006790151 -690.431345075070 -0.000002527153 -690.431268966728 0.000076108342 -690.431269093939 -0.000000127210 -690.431269166110 -0.000000072171 -690.431269242830 -0.000000076720 -690.431269247544 -0.000000004714 -690.431269247989 -0.000000000446 -690.431269248074 -0.000000000084 -690.431269248069 0.000000000004 -690.431269248 18 6.870714792210e+02 -3.492193968818e+03 1.174319992546e+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= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782541. 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= 3.17D+02 1.17D+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= 1.01D+02 2.94D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.80D-01 6.68D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.86D-04 1.68D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.32D-08 9.19D-06. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 8.32D-13 9.39D-08. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 4.10D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.055 -17.625 120.329 -6.848 -2.279 125.629 297.057 -43.275 185.933 -12.553 -16.290 272.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.500S 2017-05-10T11:01:50.000+02:00 -18.79656 -18.79565 -18.75424 -10.02456 -9.96805 -9.96386 -9.95404 -9.91414 -9.91295 -9.91216 -9.91058 -9.90842 -9.90421 -9.90387 -9.90372 -0.99648 -0.97116 -0.92101 -0.78277 -0.73533 -0.69003 -0.68304 -0.67949 -0.64534 -0.60745 -0.56099 -0.53459 -0.51484 -0.49983 -0.48191 -0.44926 -0.43538 -0.42507 -0.41574 -0.40919 -0.40707 -0.40321 -0.38429 -0.37983 -0.37742 -0.36487 -0.35657 -0.34805 -0.34012 -0.32712 -0.31781 -0.31536 -0.29327 -0.28084 -0.27792 -0.25169 -0.24276 -0.23041 -0.22080 -0.19438 -0.05135 -0.04214 -0.03966 -0.01778 0.04091 0.06984 0.08630 0.08818 0.09909 0.10687 0.11456 0.11808 0.12196 0.13895 0.14371 0.15594 0.15919 0.16432 0.16527 0.16706 0.17670 0.17927 0.18994 0.19451 0.19716 0.21444 0.22512 0.22827 0.23553 0.24787 0.25896 0.26321 0.27080 0.28166 0.28744 0.29168 0.30205 0.30720 0.31596 0.32466 0.33092 0.33960 0.35020 0.35308 0.36305 0.37078 0.38101 0.38990 0.39303 0.41192 0.41556 0.42027 0.42384 0.43461 0.44950 0.45913 0.47664 0.48533 0.50027 0.51535 0.51866 0.54635 0.57488 0.58108 0.59277 0.62167 0.62717 0.63950 0.66407 0.67529 0.69826 0.74009 0.74210 0.76508 0.78300 0.80857 0.82325 0.84795 0.86087 0.87596 0.89204 0.90918 0.91983 0.92670 0.96742 0.98574 1.01329 1.04203 1.04288 1.05642 1.06591 1.07619 1.08316 1.09347 1.11213 1.14470 1.15702 1.16641 1.19750 1.24025 1.27749 1.32726 1.35506 1.39002 1.47953 1.65131 1.72479 1.78246 22.28393 22.37418 22.43917 22.50874 22.53152 22.57470 22.60931 22.61331 22.65980 22.68818 22.71788 22.78204 41.51312 41.53029 41.55552 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 O 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 -0.266964 -0.263376 -0.255514 -0.287156 0.527992 -0.399896 -0.378370 0.318761 -0.348103 -0.355661 -0.037476 0.307627 -0.579552 -0.753456 -0.537908 0.241633 0.245358 0.232909 0.251493 0.239051 0.229490 0.218272 0.221789 0.248330 0.247378 0.243983 0.221411 0.221444 0.246511 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 O C C C C C C C C C C C C -0.266964 -0.263376 -0.255514 -0.045523 0.527992 -0.154538 -0.145460 0.318761 -0.096610 -0.116610 0.192014 0.307627 -0.139491 -0.013765 0.151457 0.00000 5.80183153e-01 3.03418141e-01 -1.25164415e+00 1.84054819e+02 -1.76245880e+01 1.20328837e+02 -6.84753262e+00 -2.27858327e+00 1.25629169e+02 -12.3795 -8.4215 -6.6395 -0.0006 -0.0005 0.0004 14.6741 32.2364 47.0684 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 14.6588 32.2202 47.0334 56.1311 72.6227 87.8259 115.5578 135.7801 182.2396 201.3232 239.7689 260.6973 272.3422 311.3592 371.3340 400.2413 412.4773 432.2584 487.6084 531.6853 549.6548 566.3374 610.8805 629.1968 649.0042 736.1250 757.4242 809.0766 822.4638 833.6622 852.7507 882.2385 933.2104 951.9270 957.4615 964.2693 987.6340 992.3641 994.5270 1003.3149 1041.6371 1106.8613 1112.2992 1153.1109 1160.1839 1178.9709 1198.3878 1215.1484 1233.9118 1263.7761 1286.9452 1292.1430 1321.4743 1380.2102 1392.9021 1419.2232 1435.7767 1436.8525 1453.2368 1455.5296 1467.0595 1472.1030 1501.9918 1585.0721 1620.9679 1641.8368 1659.2512 2959.5471 3005.9401 3046.3271 3047.6712 3091.1555 3099.0175 3115.9593 3125.4704 3133.9218 3140.2229 3141.5213 3163.4675 3170.5475 3200.9074 3.7055 6.6667 2.9985 1.5352 1.9503 3.0191 3.8602 3.7183 4.3689 1.8005 1.4446 3.7313 4.1551 3.9290 3.2111 3.9821 2.9223 3.5923 3.6935 2.6558 3.8673 3.6087 4.3234 5.5429 2.4698 3.7909 4.3808 1.4501 2.0781 3.0734 2.6856 7.4593 1.4187 1.5687 1.3826 1.3964 6.7185 1.7790 1.2282 2.5097 1.6492 1.4654 1.2602 1.7318 1.5905 1.3103 2.9305 1.9891 3.6282 1.4664 1.4081 1.2669 1.4617 1.2440 3.6013 2.5430 1.2958 1.2003 1.0594 1.0524 1.0503 1.0737 2.4853 6.9611 6.3455 9.2315 4.7969 1.0330 1.0374 1.0862 1.1040 1.0604 1.0954 1.0941 1.0992 1.0886 1.1020 1.0890 1.0945 1.0962 1.1145 0.0005 0.0041 0.0039 0.0028 0.0061 0.0137 0.0304 0.0404 0.0855 0.0430 0.0489 0.1494 0.1816 0.2244 0.2609 0.3758 0.2929 0.3955 0.5174 0.4423 0.6884 0.6819 0.9506 1.2929 0.6129 1.2103 1.4808 0.5593 0.8282 1.2585 1.1506 3.4207 0.7279 0.8375 0.7467 0.7650 3.8611 1.0322 0.7157 1.4885 1.0543 1.0578 0.9186 1.3567 1.2614 1.0731 2.4796 1.7304 3.2547 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