Gaussian 09 GINC-KIMIK2063 CBGUSER 000296910 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31104.inp" -scrdir="/scratch/" chk=000296910.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 000296910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 2 24 3 5 10 6 8 11 5 7 9 12 13 14 7 15 16 17 18 9 19 20 21 22 23 1.4451 0.9711 1.5639 1.5514 1.5297 1.5514 1.5166 1.1067 1.552 1.5537 1.5167 1.1074 1.1007 1.1048 1.5446 1.1044 1.1026 1.1024 1.1035 1.341 1.0778 1.0766 1.0972 1.0955 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 5 2 2 2 6 6 8 5 5 5 7 7 9 2 2 2 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 3 3 9 4 4 8 2 2 2 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 24 3 5 10 5 10 10 6 8 11 8 11 11 7 9 12 9 12 12 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 19 8 20 20 21 22 23 22 23 23 111.5526 103.0826 109.6734 107.8073 109.8334 113.2997 112.6528 108.0211 107.4942 110.0937 107.0342 111.7376 112.2565 108.3812 107.3211 110.4262 107.7571 110.5955 112.2097 109.1814 111.62 109.6402 110.1969 109.4529 106.706 109.6527 109.1567 110.4507 110.3725 110.8882 106.2604 109.7718 109.9711 109.5283 110.6884 110.3298 106.498 114.5014 118.9803 126.516 114.2353 119.4521 126.3094 110.6781 111.7148 111.9323 107.6444 107.2026 107.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 24 24 24 1 1 1 5 5 5 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 5 5 5 2 2 2 8 8 8 11 11 11 2 2 6 6 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 3 3 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 3 5 10 6 8 11 6 8 11 6 8 11 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 7 15 16 7 15 16 7 15 16 9 19 9 19 9 19 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 8 20 8 20 8 20 4 17 18 4 17 18 4 17 18 4 20 4 20 177.8946 -65.1687 57.8179 178.6162 63.4318 -59.1269 61.7929 -53.3915 -175.9502 -65.1572 179.6585 57.0998 -114.9937 122.928 4.9096 -2.381 -124.4594 117.5222 124.9312 2.8529 -115.1655 54.5715 174.5078 -64.9501 -58.8309 61.1054 -178.3526 175.7168 -64.3469 56.1951 -58.7308 -179.7539 63.7651 56.7556 -64.2676 179.2515 -179.9724 59.0045 -57.4765 58.0635 -121.422 -57.7741 122.7404 179.2753 -0.2102 -59.0329 63.8986 -179.0515 57.0887 -179.9797 -62.9298 179.6816 -57.3868 59.6631 62.35 -59.66 -176.3704 -53.4888 -175.4988 67.7908 -176.4689 61.5211 -55.1893 -58.3748 121.0182 58.1583 -122.4487 -179.8554 -0.4624 -2.3854 119.1959 -123.1821 117.9007 -120.5181 -2.896 -124.6208 -3.0396 114.5825 -0.883 179.773 178.557 -0.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3866 LenP2D= 14249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.49D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00393 0.00618 0.00934 0.01140 0.01628 0.01854 0.01987 0.02370 0.03303 0.03788 0.04474 0.04552 0.04897 0.04906 0.05009 0.05144 0.05217 0.05427 0.05644 0.05937 0.06467 0.07616 0.07696 0.07763 0.07848 0.08000 0.08572 0.08869 0.09222 0.09890 0.11888 0.13252 0.14899 0.15961 0.15999 0.16003 0.16064 0.16667 0.17152 0.18756 0.22930 0.24883 0.25500 0.26511 0.27010 0.27420 0.28202 0.29875 0.30137 0.32878 0.32973 0.33187 0.33204 0.33331 0.33440 0.33612 0.33750 0.34108 0.34216 0.34546 0.36316 0.36593 0.37585 0.50578 0.52376 RFO step: Lambda=-4.89378599D-07. 1 2 3 0.00117407 0.00000181 0.00000000 0.00000175 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.81353 1.87523 2.95874 2.96588 2.91789 2.95908 2.87546 2.08591 2.95684 2.95942 2.87537 2.08780 2.09301 2.08954 2.95539 2.08675 2.08885 2.09342 2.08692 2.57171 2.06738 2.06976 2.08762 2.08671 2.09407 1.88648 1.81443 1.94502 1.88588 1.88807 1.97068 1.95549 1.90338 1.88973 1.90078 1.86999 1.93895 1.95968 1.87007 1.88673 1.92367 1.89101 1.92929 1.96021 1.92511 1.93162 1.90651 1.90900 1.90445 1.88654 1.91254 1.88687 1.93040 1.92830 1.94045 1.86414 1.90303 1.90334 1.91449 1.93740 1.93427 1.87092 1.99320 2.12064 2.16931 1.98757 2.12830 2.16706 1.92676 1.95664 1.92527 1.89752 1.88580 1.86959 -3.14132 -1.11159 1.04405 3.13280 1.10366 -1.03183 1.06352 -0.96561 -3.10110 -1.11087 -3.14001 1.00768 -1.99091 2.17731 0.10223 -0.00669 -2.12165 2.08645 2.17673 0.06177 -2.01331 1.02362 -3.14121 -1.05933 -0.97316 1.14519 -3.05612 -3.11027 -0.99192 1.08996 -1.03415 -3.13677 1.11113 1.00756 -1.09506 -3.13034 -3.12932 1.05125 -0.98404 1.04383 -2.08885 -1.00684 2.14367 -3.14026 0.01025 -1.06923 1.05915 3.11957 0.96545 3.09382 -1.12894 3.11386 -1.04094 1.01948 1.10065 -1.01737 -3.06145 -0.93120 -3.04922 1.18989 -3.08602 1.07914 -0.96494 -0.98900 2.12927 1.03205 -2.13286 -3.11505 0.00322 -0.05812 2.03904 -2.16714 2.01911 -2.16692 -0.08992 -2.19743 -0.10028 1.97672 -0.02676 3.13875 3.10563 -0.01204 0.00003 -0.00028 -0.00002 -0.00011 -0.00007 0.00012 0.00004 -0.00005 0.00013 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00006 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00027 -0.00016 0.00000 -0.00011 -0.00004 0.00013 -0.00012 -0.00004 0.00008 -0.00005 -0.00011 0.00003 -0.00003 -0.00010 -0.00007 0.00000 -0.00006 -0.00004 -0.00005 -0.00005 -0.00013 -0.00014 -0.00011 -0.00002 -0.00014 0.00068 0.00010 -0.00010 0.00004 0.00006 -0.00016 0.00005 -0.00006 0.00008 0.00005 -0.00013 -0.00003 0.00008 -0.00007 -0.00009 0.00012 0.00006 -0.00011 0.00008 0.00000 0.00032 -0.00008 0.00005 -0.00009 -0.00021 -0.00001 0.00025 -0.00007 -0.00006 -0.00001 -0.00009 0.00005 0.00003 -0.00005 0.00005 0.00001 -0.00010 0.00003 -0.00006 0.00002 0.00006 -0.00005 -0.00001 0.00002 0.00012 0.00013 -0.00013 -0.00015 -0.00001 0.00051 0.00058 0.00062 0.00002 0.00016 -0.00002 0.00005 0.00020 0.00002 0.00005 0.00019 0.00001 -0.00024 -0.00052 -0.00041 -0.00015 -0.00043 -0.00031 -0.00027 -0.00054 -0.00043 -0.00067 -0.00074 -0.00058 -0.00073 -0.00080 -0.00064 -0.00073 -0.00080 -0.00064 0.00015 0.00008 0.00009 0.00014 0.00007 0.00007 0.00014 0.00007 0.00007 -0.00025 -0.00017 -0.00015 -0.00007 -0.00008 0.00000 0.00008 0.00051 0.00023 0.00007 0.00050 0.00022 0.00018 0.00061 0.00033 0.00012 0.00001 0.00014 0.00023 0.00012 0.00024 0.00016 0.00005 0.00017 -0.00012 0.00008 -0.00022 -0.00002 -0.00026 -0.00006 -0.00020 -0.00010 -0.00018 0.00006 0.00016 0.00008 -0.00010 0.00000 -0.00008 0.00022 0.00001 0.00014 -0.00007 0.00024 -0.00045 -0.00016 -0.00056 -0.00022 0.00050 0.00014 -0.00014 0.00054 0.00013 -0.00020 -0.00005 0.00001 0.00009 -0.00008 -0.00005 0.00006 0.00001 0.00011 0.00009 0.00005 0.00005 0.00011 0.00008 -0.00010 -0.00077 -0.00090 -0.00011 -0.00038 0.00029 0.00032 0.00066 -0.00055 0.00036 -0.00001 -0.00005 -0.00014 0.00037 0.00003 -0.00013 0.00006 0.00003 -0.00023 0.00023 -0.00009 0.00040 0.00008 0.00006 -0.00021 -0.00025 -0.00018 -0.00028 0.00015 0.00015 0.00033 -0.00018 0.00016 -0.00009 -0.00010 0.00020 0.00008 -0.00027 0.00010 -0.00008 -0.00002 -0.00008 -0.00002 0.00009 -0.00018 0.00013 0.00034 -0.00029 -0.00011 0.00010 0.00418 0.00396 0.00446 0.00102 0.00117 0.00050 0.00146 0.00162 0.00095 0.00018 0.00033 -0.00034 -0.00099 -0.00128 -0.00126 -0.00197 -0.00225 -0.00224 -0.00090 -0.00118 -0.00116 -0.00196 -0.00236 -0.00192 -0.00080 -0.00120 -0.00076 -0.00192 -0.00233 -0.00189 0.00021 0.00030 0.00061 0.00032 0.00042 0.00072 0.00066 0.00076 0.00106 0.00003 -0.00054 0.00051 -0.00006 0.00048 -0.00009 0.00133 0.00181 0.00142 0.00132 0.00179 0.00140 0.00156 0.00204 0.00165 0.00026 -0.00004 0.00039 0.00038 0.00008 0.00051 0.00022 -0.00008 0.00035 0.00049 -0.00008 0.00047 -0.00009 0.00035 -0.00022 -0.00073 -0.00060 -0.00076 -0.00110 -0.00097 -0.00113 -0.00102 -0.00090 -0.00105 -0.00083 -0.00025 -0.00024 0.00034 0.00050 -0.00060 -0.00016 -0.00067 -0.00026 0.00064 0.00002 -0.00018 0.00062 0.00009 -0.00032 -0.00002 -0.00002 -0.00001 -0.00015 -0.00005 0.00000 -0.00003 0.00005 0.00004 -0.00008 -0.00010 0.00000 0.00006 -0.00024 -0.00009 -0.00081 -0.00021 -0.00034 0.00035 0.00016 0.00072 -0.00061 0.00044 0.00004 -0.00018 -0.00017 0.00045 -0.00004 -0.00022 0.00018 0.00009 -0.00034 0.00031 -0.00009 0.00072 0.00000 0.00012 -0.00031 -0.00046 -0.00019 -0.00004 0.00009 0.00008 0.00033 -0.00028 0.00021 -0.00005 -0.00015 0.00026 0.00009 -0.00037 0.00013 -0.00013 0.00001 -0.00002 -0.00007 0.00008 -0.00017 0.00026 0.00047 -0.00041 -0.00026 0.00009 0.00468 0.00454 0.00508 0.00103 0.00133 0.00048 0.00152 0.00182 0.00097 0.00022 0.00052 -0.00033 -0.00124 -0.00180 -0.00167 -0.00211 -0.00267 -0.00255 -0.00116 -0.00172 -0.00159 -0.00263 -0.00310 -0.00250 -0.00153 -0.00200 -0.00140 -0.00266 -0.00313 -0.00253 0.00035 0.00039 0.00069 0.00046 0.00049 0.00079 0.00080 0.00083 0.00114 -0.00022 -0.00072 0.00036 -0.00014 0.00041 -0.00009 0.00141 0.00232 0.00165 0.00138 0.00229 0.00163 0.00174 0.00265 0.00198 0.00038 -0.00003 0.00053 0.00061 0.00020 0.00076 0.00038 -0.00003 0.00053 0.00036 0.00000 0.00025 -0.00011 0.00009 -0.00027 -0.00093 -0.00070 -0.00093 -0.00104 -0.00081 -0.00105 -0.00112 -0.00089 -0.00113 -0.00061 -0.00024 -0.00010 0.00027 2.81403 1.87463 2.95858 2.96521 2.91764 2.95971 2.87548 2.08574 2.95747 2.95951 2.87506 2.08777 2.09299 2.08953 2.95524 2.08669 2.08885 2.09339 2.08698 2.57175 2.06731 2.06966 2.08762 2.08677 2.09383 1.88639 1.81363 1.94482 1.88555 1.88842 1.97084 1.95621 1.90277 1.89017 1.90082 1.86981 1.93878 1.96014 1.87003 1.88651 1.92385 1.89110 1.92895 1.96052 1.92502 1.93234 1.90652 1.90911 1.90415 1.88608 1.91235 1.88683 1.93049 1.92839 1.94078 1.86387 1.90324 1.90328 1.91435 1.93766 1.93435 1.87055 1.99333 2.12051 2.16931 1.98755 2.12823 2.16714 1.92660 1.95689 1.92574 1.89710 1.88554 1.86968 -3.13664 -1.10704 1.04913 3.13383 1.10499 -1.03135 1.06504 -0.96379 -3.10014 -1.11065 -3.13949 1.00736 -1.99215 2.17552 0.10056 -0.00881 -2.12433 2.08390 2.17557 0.06005 -2.01491 1.02099 3.13887 -1.06183 -0.97469 1.14319 -3.05752 -3.11293 -0.99505 1.08743 -1.03380 -3.13638 1.11183 1.00801 -1.09457 -3.12955 -3.12852 1.05208 -0.98290 1.04361 -2.08957 -1.00648 2.14353 -3.13985 0.01016 -1.06782 1.06147 3.12122 0.96683 3.09612 -1.12731 3.11560 -1.03830 1.02146 1.10103 -1.01740 -3.06092 -0.93059 -3.04902 1.19065 -3.08564 1.07911 -0.96441 -0.98863 2.12928 1.03230 -2.13297 -3.11496 0.00295 -0.05904 2.03834 -2.16808 2.01807 -2.16773 -0.09097 -2.19856 -0.10117 1.97559 -0.02737 3.13851 3.10553 -0.01177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000035 0.005335 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.091034e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 2 24 3 5 10 6 8 11 5 7 9 12 13 14 7 15 16 17 18 9 19 20 21 22 23 1.4889 0.9923 1.5657 1.5695 1.5441 1.5659 1.5216 1.1038 1.5647 1.5661 1.5216 1.1048 1.1076 1.1057 1.5639 1.1043 1.1054 1.1078 1.1044 1.3609 1.094 1.0953 1.1047 1.1042 1.1081 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 5 2 2 2 6 6 8 5 5 5 7 7 9 2 2 2 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 3 3 9 4 4 8 2 2 2 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 24 3 5 10 5 10 10 6 8 11 8 11 11 7 9 12 9 12 12 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 19 8 20 20 21 22 23 22 23 23 108.0872 103.9594 111.4416 108.0532 108.1784 112.9117 112.0415 109.0555 108.2735 108.9065 107.1425 111.0937 112.2815 107.1473 108.1015 110.2182 108.3468 110.5401 112.312 110.3008 110.6735 109.2351 109.3775 109.1172 108.0909 109.5807 108.1095 110.6039 110.4836 111.1798 106.8075 109.0356 109.0532 109.6924 111.005 110.8254 107.1957 114.2018 121.504 124.2921 113.8793 121.9429 124.1632 110.3954 112.107 110.3099 108.7198 108.0482 107.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 24 1 1 1 5 5 5 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 5 5 5 2 2 2 8 8 8 11 11 11 2 2 6 6 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 3 3 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 3 5 10 6 8 11 6 8 11 6 8 11 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 7 15 16 7 15 16 7 15 16 9 19 9 19 9 19 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 8 20 8 20 8 20 4 17 18 4 17 18 4 17 18 4 20 4 -179.9845 -63.6892 59.8198 179.4959 63.2353 -59.1196 60.9354 -55.3253 -177.6802 -63.6484 -179.9091 57.7361 -114.0709 124.7508 5.8573 -0.3836 -121.5618 119.5446 124.7174 3.5392 -115.3544 58.6492 180.0219 -60.6952 -55.7581 65.6146 -175.1025 -178.2056 -56.8328 62.4501 -59.2525 -179.7235 63.6633 57.7287 -62.7423 -179.3555 -179.2968 60.2321 -56.3811 59.8068 -119.6822 -57.6875 122.8234 -179.9235 0.5875 -61.2622 60.6849 178.7384 55.316 177.2631 -64.6834 178.4111 -59.6417 58.4118 63.0626 -58.2912 -175.4081 -53.3536 -174.7074 68.1757 -176.816 61.8301 -55.2867 -56.6653 121.9983 59.1323 -122.204 -178.4791 0.1846 -3.3298 116.8283 -124.1681 115.6863 -124.1556 -5.152 -125.9037 -5.7456 113.258 -1.5332 179.8373 177.9395 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445087 0.000000 2.357342 1.563870 0.000000 3.489576 2.529367 2.592665 0.000000 2.450459 1.551429 2.549313 1.551960 0.000000 3.732468 2.520688 1.551441 2.534421 2.979444 0.000000 4.217165 2.934023 2.530741 1.553673 2.518569 1.544603 0.000000 2.785718 2.484330 1.516645 2.401768 2.861361 2.466933 2.869194 0.000000 3.353309 2.873066 2.405301 1.516699 2.471956 2.854123 2.480249 1.341016 0.000000 2.404199 1.529667 2.584182 3.679140 2.564146 3.070073 3.649241 3.875598 4.314292 0.000000 2.592003 2.204495 1.106735 3.698683 3.512767 2.214421 3.509702 2.190107 3.353751 2.822389 0.000000 4.373683 3.501282 3.699546 1.107413 2.198766 3.503581 2.202439 3.351549 2.190096 4.555669 4.805120 0.000000 3.222291 2.208377 3.332103 2.190831 1.100726 3.418174 2.786843 3.879887 3.440416 2.576280 4.239088 2.522669 0.000000 2.432588 2.186257 3.268106 2.184308 1.104800 3.969069 3.483933 3.229872 2.726287 3.261043 4.148661 2.527749 1.769557 0.000000 4.529133 3.485958 2.179751 3.263689 3.974401 1.104439 2.189366 2.727355 3.232916 4.067575 2.537808 4.153640 4.480528 4.896506 0.000000 4.079510 2.789164 2.195014 3.313325 3.413825 1.102602 2.194536 3.440231 3.873780 2.739974 2.547265 4.222172 3.570786 4.473801 1.765636 0.000000 4.695582 3.300703 3.270990 2.190676 2.748691 2.191829 1.102369 3.864437 3.445141 3.614935 4.184952 2.550483 2.560765 3.767061 2.931814 2.327826 0.000000 5.150226 3.955350 3.295720 2.185836 3.482179 2.188132 1.103519 3.302426 2.778703 4.729022 4.203528 2.504228 3.774002 4.333620 2.313063 2.899386 1.767453 0.000000 3.225766 3.297678 2.246276 3.441493 3.850238 3.289184 3.873267 1.077771 2.163324 4.631524 2.459366 4.319710 4.897976 4.068300 3.290608 4.219716 4.896371 4.174359 0.000000 4.155128 3.869333 3.442503 2.250595 3.285729 3.848646 3.302515 2.160365 1.076594 5.339073 4.318314 2.466230 4.211718 3.277216 4.081699 4.896015 4.237857 3.339077 2.619869 0.000000 2.621908 2.174653 2.832015 4.534080 3.515449 3.478015 4.401131 4.204715 4.920499 1.097225 2.623269 5.495393 3.659358 4.129586 4.302278 3.053126 4.468655 5.421670 4.760834 5.955063 0.000000 3.371412 2.186341 2.864769 3.694750 2.870145 2.754262 3.259940 4.235395 4.558858 1.095523 3.191940 4.506052 2.625258 3.784243 3.744030 2.128267 2.983285 4.296935 5.082701 5.604306 1.769962 0.000000 2.721452 2.187993 3.541957 4.184390 2.809570 4.056198 4.376294 4.670033 4.944048 1.094147 3.826647 4.896069 2.555676 3.258961 5.097931 3.728890 4.191450 5.479102 5.435389 5.894800 1.763852 1.765196 0.000000 0.971116 2.015539 3.245550 3.990767 2.691338 4.500446 4.829141 3.675957 4.047507 2.585891 3.494719 4.732610 3.246087 2.423368 5.381658 4.738271 5.155306 5.814012 4.135865 4.773405 2.865349 3.622907 2.490703 0.000000 2.0095719 1.3915073 1.2614778 -9.88497 -9.88444 -9.87897 -9.87844 -9.87759 -0.92688 -0.77922 -0.68485 -0.67421 -0.66251 -0.61104 -0.54558 -0.52589 -0.51075 -0.46093 -0.43814 -0.41851 -0.41013 -0.37806 -0.36716 -0.35973 -0.35272 -0.33460 -0.33147 -0.32641 -0.31263 -0.30549 -0.27311 -0.26499 -0.25556 -0.23935 -0.21147 -0.19466 -0.00374 0.05947 0.09055 0.10509 0.10829 0.11901 0.12232 0.13306 0.13681 0.14469 0.14826 0.15421 0.16016 0.17226 0.18490 0.18986 0.19868 0.20846 0.22123 0.23348 0.24074 0.24828 0.26355 0.27833 0.28857 0.29821 0.30546 0.32754 0.33241 0.33488 0.34206 0.34875 0.35281 0.36904 0.38657 0.40327 0.41530 0.43427 0.44913 0.46503 0.47236 0.48518 0.49114 0.50169 0.53948 0.54936 0.57062 0.57787 0.59352 0.62003 0.63923 0.69745 0.70801 0.73461 0.77410 0.85165 0.90603 0.91239 0.93825 0.96796 0.97995 1.00493 1.00784 1.02075 1.06636 1.08615 1.10800 1.13066 1.15892 1.17649 1.18319 1.20667 1.23032 1.25156 1.27174 1.31664 1.32649 1.41980 1.64738 1.78945 22.40012 22.55812 22.58119 22.62548 22.65321 22.66863 22.68481 22.70568 22.75593 41.58057 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 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 -18.73829 -9.94840 -9.89723 -9.89307 -9.88529 -9.88497 -9.88444 -9.87897 -9.87844 -9.87759 -0.92688 -0.77922 -0.68485 -0.67421 -0.66251 -0.61104 -0.54558 -0.52589 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5.253508 4.008430 3.333092 2.199478 3.489043 2.212129 1.104352 3.353655 2.809442 4.761710 4.236152 2.517097 3.736856 4.345943 2.344810 2.918619 1.780491 0.000000 3.281909 3.336491 2.291723 3.462810 3.880936 3.339064 3.928109 1.094013 2.174060 4.686264 2.513416 4.335678 4.923736 4.111315 3.310053 4.272909 4.947060 4.241300 0.000000 4.243030 3.929532 3.467242 2.297449 3.351766 3.885082 3.357792 2.173860 1.095268 5.407810 4.336646 2.522209 4.285160 3.356425 4.081566 4.942537 4.293995 3.400391 2.592345 0.000000 2.695393 2.189409 2.813556 4.558701 3.541247 3.438876 4.394970 4.210013 4.952350 1.104719 2.581116 5.517888 3.662162 4.176788 4.251747 3.002048 4.444973 5.412269 4.803585 6.006517 0.000000 3.436324 2.210628 2.917010 3.706612 2.833744 2.807958 3.280497 4.285110 4.597895 1.104240 3.250322 4.496912 2.520357 3.739230 3.812853 2.204371 2.967241 4.320783 5.174690 5.666091 1.795206 0.000000 2.712263 2.190880 3.548130 4.254860 2.852485 4.100698 4.449241 4.689833 4.999016 1.108134 3.802508 4.965694 2.618222 3.275162 5.134565 3.787405 4.252097 5.552672 5.470423 5.975272 1.790784 1.779805 0.000000 0.992331 2.029482 3.285453 4.039365 2.724403 4.551329 4.884917 3.730527 4.116385 2.613493 3.531656 4.765465 3.286701 2.451887 5.421213 4.791707 5.174710 5.878847 4.209188 4.854423 2.960454 3.635510 2.441744 0.000000 1.9791784 1.3612377 1.2262717 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3863 LenP2D= 14199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.717108407147 -425.777030619229 -0.059922212082 -425.964790336665 -0.187759717436 -425.968007964535 -0.003217627870 -425.970925458759 -0.002917494224 -425.971259459497 -0.000334000738 -425.971285773381 -0.000026313884 -425.971289890951 -0.000004117570 -425.971349362474 -0.000059471523 -425.971349659579 -0.000000297105 -425.971349643002 0.000000016577 -425.971349671052 -0.000000028050 -425.971349672814 -0.000000001762 -425.971349672956 -0.000000000142 -425.971349672947 0.000000000009 -425.971349672956 -0.000000000009 -425.971349673 16 4.241289280984e+02 -2.151584739359e+03 7.215986906250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20536928e-01 5.20799138e-01 5.15981810e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002833401 -0.022650147 -0.019847337 0.003504643 0.003572426 -0.000389194 -0.000472688 0.002111493 0.002178863 -0.003997152 -0.002177457 0.005719286 -0.004167446 0.003515582 0.004233355 -0.000221781 0.005142095 -0.008635685 -0.006427306 0.004064017 0.003862192 0.010987462 0.005141019 -0.012815755 -0.006829519 0.005774755 0.014358301 -0.002321691 0.006800262 -0.005057875 0.000289525 0.000320250 0.003252422 0.000428502 -0.000029869 -0.001554948 0.000257651 0.005177698 0.001260916 -0.000301016 -0.001322892 -0.001300956 0.000547825 -0.000886268 -0.000604575 0.001099122 0.001631194 -0.000845481 0.001222074 0.002014095 0.003083360 -0.001059876 -0.000535785 0.000723282 -0.002779572 -0.009951720 -0.006020799 -0.007746279 -0.011094762 0.000402823 0.001790986 -0.001146277 -0.005210355 -0.001828428 0.005886548 0.001859565 0.003982490 -0.001672273 0.007830852 0.011209072 0.000316017 0.013517742 0.022650147 0.006186328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.976153100806 -425.976167102718 -0.000014001912 -425.976166372573 0.000000730145 -425.976167496014 -0.000001123440 -425.976167512499 -0.000000016485 -425.976167513183 -0.000000000684 -425.976167513261 -0.000000000077 -425.976167513293 -0.000000000033 -425.976167513 8 4.237077491008e+02 -2.139725612142e+03 7.159222886418e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 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 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 -18.743862 -9.952558 -9.900966 -9.896311 -9.889292 -9.889032 -9.888992 -9.884327 -9.883521 -9.882557 -0.912610 -0.774764 -0.683023 -0.671551 -0.659076 -0.608450 -0.542645 -0.524619 -0.506020 -0.455842 -0.434316 -0.416680 -0.407849 -0.375765 -0.366625 -0.359757 -0.350080 -0.331988 -0.330749 -0.323990 -0.312476 -0.306769 -0.276129 -0.266081 -0.256973 -0.244192 -0.211603 -0.195450 -0.008499 0.052593 0.087324 0.096517 0.104061 0.113535 0.118801 0.129204 0.133342 0.141967 0.146599 0.149512 0.156896 0.168234 0.180903 0.185554 0.198803 0.204155 0.215791 0.227187 0.233778 0.243944 0.258498 0.272700 0.287240 0.296615 0.304569 0.320176 0.326428 0.330806 0.340383 0.344532 0.349618 0.360892 0.380210 0.394353 0.410946 0.426539 0.444373 0.451960 0.465234 0.476979 0.485015 0.496305 0.532640 0.549262 0.563218 0.571940 0.587371 0.616270 0.632721 0.677981 0.701495 0.736951 0.774275 0.847345 0.897196 0.906432 0.932080 0.966554 0.977312 1.001540 1.004364 1.017768 1.060649 1.083392 1.103205 1.120294 1.146291 1.168614 1.177498 1.192844 1.220954 1.238119 1.265295 1.309912 1.320757 1.422103 1.641739 1.772792 22.397179 22.555176 22.579687 22.622620 22.647826 22.657064 22.677548 22.697072 22.744947 41.568605 29.117790 15.962166 15.958806 15.957444 15.958589 15.956697 15.958019 15.955604 15.955191 15.956675 2.474818 1.373702 1.529207 1.441003 1.483091 1.432383 1.402204 1.405185 1.488638 1.045272 1.273439 1.110882 1.248632 1.176251 1.218626 1.097056 1.161578 1.191033 1.190623 1.291737 1.223095 1.225157 1.663159 1.551888 1.420349 1.524466 1.826433 1.646986 1.394772 1.404018 1.223950 1.480789 1.186770 1.227293 1.066667 1.146273 1.135386 1.197869 1.187098 1.373010 1.204571 1.221945 1.270719 1.447882 1.161426 1.335394 1.395692 1.601581 1.434258 1.292887 1.340292 1.688314 1.232135 1.327696 1.304034 1.538357 1.680463 1.357890 1.352733 1.673843 1.483141 1.658040 1.505612 2.367244 2.032404 2.233098 2.236693 2.928749 2.123095 2.008001 1.857171 2.247571 1.744908 1.383969 1.902393 1.914840 2.035129 2.024268 2.005821 3.202349 2.450295 2.198391 2.021788 2.663070 3.056809 3.033098 2.988560 2.932254 2.953682 2.948384 3.113772 2.927886 2.844571 2.646655 2.926385 2.708194 2.719575 2.822548 2.763176 2.712581 2.733665 2.729655 2.798971 2.732977 2.913895 2.915920 3.179937 5.128361 57.411830 57.409785 57.408007 57.406581 57.387871 57.384954 57.390399 57.405242 57.377890 105.845696 4.237077491007D+02 PT532S 2018-04-22T02:28:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.447537 0.324487 -0.248762 -0.176677 -0.524272 -0.496548 -0.455665 -0.189151 -0.227675 -0.806965 0.242993 0.213965 0.210666 0.230894 0.232978 0.218472 0.209417 0.225549 0.230855 0.233954 0.238971 0.225252 0.213071 0.321727 0.00000 -9.88903 -9.88899 -9.88433 -9.88352 -9.88256 -0.91261 -0.77476 -0.68302 -0.67155 -0.65908 -0.60845 -0.54265 -0.52462 -0.50602 -0.45584 -0.43432 -0.41668 -0.40785 -0.37576 -0.36663 -0.35976 -0.35008 -0.33199 -0.33075 -0.32399 -0.31248 -0.30677 -0.27613 -0.26608 -0.25697 -0.24419 -0.21160 -0.19545 -0.00850 0.05259 0.08732 0.09652 0.10406 0.11353 0.11880 0.12920 0.13334 0.14197 0.14660 0.14951 0.15690 0.16823 0.18090 0.18555 0.19880 0.20416 0.21579 0.22719 0.23378 0.24394 0.25850 0.27270 0.28724 0.29662 0.30457 0.32018 0.32643 0.33081 0.34038 0.34453 0.34962 0.36089 0.38021 0.39435 0.41095 0.42654 0.44437 0.45196 0.46523 0.47698 0.48502 0.49630 0.53264 0.54926 0.56322 0.57194 0.58737 0.61627 0.63272 0.67798 0.70150 0.73695 0.77427 0.84735 0.89720 0.90643 0.93208 0.96655 0.97731 1.00154 1.00436 1.01777 1.06065 1.08339 1.10321 1.12029 1.14629 1.16861 1.17750 1.19284 1.22095 1.23812 1.26529 1.30991 1.32076 1.42210 1.64174 1.77279 22.39718 22.55518 22.57969 22.62262 22.64783 22.65706 22.67755 22.69707 22.74495 41.56861 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 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 -18.74386 -9.95256 -9.90097 -9.89631 -9.88929 -9.88903 -9.88899 -9.88433 -9.88352 -9.88256 -0.91261 -0.77476 -0.68302 -0.67155 -0.65908 -0.60845 -0.54265 -0.52462 -0.50602 -0.45584 -0.43432 -0.41668 -0.40785 -0.37576 -0.36663 -0.35976 -0.35008 -0.33199 -0.33075 -0.32399 -0.31248 -0.30677 -0.27613 -0.26608 -0.25697 -0.24419 -0.21160 -0.19545 -0.00850 0.05259 0.08732 0.09652 0.10406 0.11353 0.11880 0.12920 0.13334 0.14197 0.14660 0.14951 0.15690 0.16823 0.18090 0.18555 0.19880 0.20416 0.21579 0.22719 0.23378 0.24394 0.25850 0.27270 0.28724 0.29662 0.30457 0.32018 0.32643 0.33081 0.34038 0.34453 0.34962 0.36089 0.38021 0.39435 0.41095 0.42654 0.44437 0.45196 0.46523 0.47698 0.48502 0.49630 0.53264 0.54926 0.56322 0.57194 0.58737 0.61627 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1.3578 1.9929 -59.2258 -62.8104 -58.8442 1.8778 2.4988 -1.5459 1.0676 -2.5169 1.4493 1.8778 2.4988 -1.5459 6.0161 -9.3059 -5.6705 -5.3690 -7.3085 10.8281 0.5261 -6.7120 0.9522 -4.8270 -750.9040 -488.6998 -376.8640 -21.4880 20.5038 3.6105 2.2203 -0.9177 1.9637 -207.5264 -187.0315 -138.5977 -19.5191 8.6422 -2.8354 0 -425.9761675 9.412E-9 8.957E-5 0.7937686,-1.871258,1.0774894,1.3961073,1.8578061,-1.1493721 C01 [X(C9H14O1)] 0.0613707 0.5706574 0.5341854 @ 0.000240360 -0.000013782 0.000083202 -0.000111194 0.000237520 0.000207578 0.000147791 -0.000240412 -0.000119534 -0.000146118 -0.000066019 0.000003003 0.000237315 0.000022812 -0.000162296 -0.000086288 0.000118638 0.000098914 0.000097664 -0.000057913 -0.000067710 -0.000055743 -0.000045456 0.000070403 0.000004349 -0.000004793 -0.000034437 -0.000036833 -0.000139290 0.000094917 -0.000005584 0.000025307 0.000052901 -0.000012263 0.000032938 -0.000019839 -0.000013009 -0.000033592 0.000056884 -0.000004900 -0.000004278 0.000026662 0.000029743 0.000000473 -0.000013869 0.000002011 0.000021389 -0.000042135 -0.000043071 -0.000000109 0.000003960 -0.000040345 0.000007664 0.000017707 0.000031913 0.000015175 -0.000021956 0.000002307 0.000011426 0.000040179 0.000016995 0.000013002 -0.000021243 -0.000004623 0.000051078 -0.000051753 -0.000023125 0.000039409 -0.000042651 -0.000227351 0.000008813 -0.000158887 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296910 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13512.inp" -scrdir="/scratch/" chk=000296910-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 000296910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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| 0.000315 0.000105 0.010935 0.004000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.1194148690 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488856 0.000000 2.406819 1.565697 0.000000 3.576383 2.572075 2.600905 0.000000 2.527517 1.569477 2.539277 1.564693 0.000000 3.806540 2.550343 1.565875 2.548733 2.976090 0.000000 4.313314 2.982897 2.557196 1.566058 2.519068 1.563925 0.000000 2.839819 2.502155 1.521627 2.417380 2.876285 2.484331 2.905419 0.000000 3.439463 2.915851 2.421817 1.521584 2.498584 2.872475 2.503571 1.360890 0.000000 2.454742 1.544084 2.591906 3.720243 2.581929 3.084912 3.681247 3.900127 4.359921 0.000000 2.615202 2.188564 1.103818 3.704251 3.499762 2.216865 3.528870 2.192584 3.370450 2.810820 0.000000 4.449785 3.535227 3.705358 1.104815 2.205389 3.518604 2.210721 3.368355 2.193688 4.589956 4.808353 0.000000 3.302303 2.217514 3.301168 2.196583 1.107573 3.373880 2.744214 3.885457 3.462063 2.571585 4.201284 2.534986 0.000000 2.504492 2.197582 3.271315 2.191840 1.105736 3.976210 3.487419 3.261638 2.765674 3.276328 4.152515 2.522193 1.791636 0.000000 4.580582 3.500848 2.178599 3.262883 3.962730 1.104258 2.207696 2.715924 3.223370 4.078199 2.531449 4.159648 4.435173 4.894445 0.000000 4.155419 2.825485 2.211793 3.341356 3.420975 1.105375 2.217403 3.459707 3.900727 2.758592 2.546308 4.249916 3.531250 4.487057 1.774018 0.000000 4.766748 3.327092 3.286706 2.193722 2.719101 2.217001 1.107790 3.892251 3.462049 3.624682 4.194791 2.550432 2.475420 3.731768 2.975112 2.362650 0.000000 5.253508 4.008429 3.333091 2.199477 3.489043 2.212129 1.104352 3.353655 2.809442 4.761710 4.236152 2.517098 3.736856 4.345943 2.344810 2.918619 1.780491 0.000000 3.281909 3.336491 2.291724 3.462810 3.880936 3.339063 3.928109 1.094013 2.174060 4.686264 2.513416 4.335679 4.923736 4.111315 3.310052 4.272909 4.947061 4.241299 0.000000 4.243030 3.929532 3.467242 2.297450 3.351766 3.885082 3.357792 2.173860 1.095268 5.407811 4.336646 2.522209 4.285160 3.356426 4.081565 4.942537 4.293995 3.400390 2.592345 0.000000 2.695393 2.189409 2.813556 4.558702 3.541247 3.438876 4.394970 4.210012 4.952350 1.104718 2.581117 5.517888 3.662162 4.176787 4.251747 3.002048 4.444973 5.412269 4.803585 6.006517 0.000000 3.436324 2.210629 2.917010 3.706612 2.833744 2.807958 3.280497 4.285110 4.597895 1.104240 3.250322 4.496913 2.520357 3.739230 3.812852 2.204371 2.967241 4.320783 5.174690 5.666091 1.795206 0.000000 2.712264 2.190881 3.548131 4.254861 2.852486 4.100698 4.449241 4.689833 4.999016 1.108135 3.802508 4.965695 2.618222 3.275162 5.134565 3.787404 4.252097 5.552672 5.470423 5.975273 1.790783 1.779805 0.000000 0.992331 2.029482 3.285453 4.039366 2.724403 4.551329 4.884917 3.730527 4.116385 2.613494 3.531656 4.765465 3.286700 2.451886 5.421212 4.791707 5.174710 5.878847 4.209189 4.854423 2.960454 3.635511 2.441745 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,6,5,4,3,2,1/CRV:2.3,4.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;;s2s4;s3;s4s6;s3;s4s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9791785 1.3612377 1.2262717 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= 3916 NPrTT= 19558 LenC2= 3863 LenP2D= 14199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.734137338855 -425.789235163320 -0.055097824466 -425.968516193866 -0.179281030545 -425.972123158299 -0.003606964433 -425.975688214964 -0.003565056665 -425.976031093007 -0.000342878043 -425.976064510310 -0.000033417303 -425.976069537734 -0.000005027425 -425.976185318294 -0.000115780560 -425.976185621271 -0.000000302977 -425.976185605267 0.000000016004 -425.976185634933 -0.000000029666 -425.976185637493 -0.000000002560 -425.976185637673 -0.000000000181 -425.976185637684 -0.000000000010 -425.976185637678 0.000000000006 -425.976185638 16 4.237076846023e+02 -2.139725547952e+03 7.159222628433e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35192526. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.02D+02 4.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 1.38D+01 1.13D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 3.68D-02 1.81D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 8.17D-06 2.78D-04. 34 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 4.14D-10 1.89D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 2.20D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.952 2.479 88.496 -2.409 0.917 88.714 149.217 2.276 145.211 -14.712 4.590 161.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770S 2018-04-22T02:31:21.000+02:00 -18.74386 -9.95256 -9.90097 -9.89631 -9.88929 -9.88903 -9.88899 -9.88433 -9.88353 -9.88256 -0.91261 -0.77476 -0.68302 -0.67155 -0.65908 -0.60845 -0.54265 -0.52462 -0.50602 -0.45584 -0.43432 -0.41668 -0.40785 -0.37576 -0.36663 -0.35976 -0.35008 -0.33199 -0.33075 -0.32399 -0.31247 -0.30677 -0.27613 -0.26608 -0.25697 -0.24419 -0.21160 -0.19545 -0.00850 0.05259 0.08733 0.09652 0.10406 0.11353 0.11880 0.12920 0.13334 0.14197 0.14660 0.14951 0.15689 0.16823 0.18090 0.18555 0.19881 0.20416 0.21579 0.22719 0.23378 0.24394 0.25850 0.27270 0.28724 0.29661 0.30457 0.32018 0.32643 0.33080 0.34038 0.34453 0.34961 0.36089 0.38021 0.39435 0.41094 0.42654 0.44437 0.45196 0.46523 0.47697 0.48501 0.49630 0.53263 0.54927 0.56322 0.57194 0.58736 0.61627 0.63270 0.67798 0.70149 0.73695 0.77427 0.84734 0.89720 0.90643 0.93209 0.96655 0.97731 1.00154 1.00436 1.01777 1.06065 1.08339 1.10321 1.12030 1.14629 1.16861 1.17750 1.19284 1.22095 1.23812 1.26530 1.30991 1.32076 1.42210 1.64174 1.77279 22.39718 22.55517 22.57968 22.62262 22.64782 22.65707 22.67755 22.69707 22.74494 41.56861 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.451829 0.306785 -0.247483 -0.177107 -0.507625 -0.487453 -0.448523 -0.186778 -0.220421 -0.782223 0.241052 0.213912 0.205924 0.229543 0.230141 0.219148 0.205857 0.224585 0.223720 0.224369 0.236316 0.222520 0.206664 0.318906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.132923 0.306785 -0.006431 0.036805 -0.072158 -0.038164 -0.018081 0.036941 0.003948 -0.116723 0.00000 4.54127827e-02 5.76234415e-01 5.29768819e-01 9.49516955e+01 2.47850989e+00 8.84964479e+01 -2.40930797e+00 9.16573366e-01 8.87144346e+01 -26.9295 -18.4728 -0.0003 0.0004 0.0004 27.8797 88.7008 230.5352 238.1892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.2963 230.5289 238.1879 264.3775 276.5920 329.4176 351.9249 382.2949 401.7342 422.8021 460.2845 557.0358 611.3164 632.7422 686.9397 718.5850 807.3585 815.3076 843.0946 871.4500 885.9101 935.2940 939.4310 952.9680 965.5881 982.3787 1006.0155 1038.6027 1062.8783 1079.3972 1105.0523 1115.1959 1126.6623 1163.6266 1178.1514 1220.9198 1231.5329 1239.1653 1272.9458 1292.4532 1298.1439 1318.4707 1336.2642 1340.3804 1361.3893 1387.6128 1450.2147 1463.3336 1465.7512 1475.7452 1490.5426 1631.9326 2970.5202 2982.4136 2984.6531 3007.1733 3033.4436 3042.8721 3049.2004 3050.5772 3058.3376 3068.2506 3086.4617 3131.5014 3166.8305 3535.6289 2.6969 1.4769 2.9963 1.1937 1.3322 2.5269 2.3338 2.1591 2.6541 3.1527 3.4275 3.6534 5.2515 3.5230 2.1301 2.1988 1.6399 2.0953 2.6563 2.5306 2.1401 1.8964 1.3800 1.9438 3.5509 1.9819 2.0359 2.1501 1.7259 1.9638 1.2936 1.7523 1.1848 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