Gaussian 09 GINC-KIMIK2023 CBGUSER 000249978 EM64L-G09RevD.01 2-Feb-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 158.13509999999997 0 1 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7543.inp" -scrdir="/scratch/" chk=000249978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249978 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 4 6 9 3 4 14 15 5 16 17 18 19 7 20 21 8 22 23 8 10 11 24 25 26 12 27 13 28 13 29 30 1.5025 1.5014 1.4953 1.5334 1.5384 1.1132 1.1067 1.5384 1.109 1.1069 1.1125 1.11 1.5044 1.1082 1.1109 1.5129 1.1154 1.1134 1.4102 1.4027 1.4021 1.1023 1.102 1.0991 1.397 1.088 1.3973 1.0889 1.3974 1.0877 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 7 7 20 1 1 1 8 8 22 5 5 8 6 6 7 1 1 1 24 24 25 7 7 12 8 8 13 10 10 13 11 11 12 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 9 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 10 10 7 11 11 24 25 26 25 26 26 12 27 27 13 28 28 13 29 29 12 30 30 112.2545 110.0941 110.0693 114.2663 109.7333 108.9623 109.2377 109.1297 105.1087 114.0875 108.4728 109.9936 108.9771 108.9894 106.0028 110.2025 108.0552 112.9255 108.5288 110.7965 106.1259 111.5224 109.3829 109.683 110.6332 110.1313 105.2998 109.7949 112.7259 109.484 109.9429 109.1002 105.6684 120.9634 119.5293 119.4878 121.481 119.0245 119.4853 108.837 109.0173 115.1257 106.5278 108.4485 108.5461 120.5745 119.7648 119.659 120.6123 119.6595 119.7236 119.9381 119.9554 120.1054 119.8863 119.9629 120.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 20 20 21 21 1 1 22 22 23 23 5 5 10 10 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 18 19 2 18 19 8 22 23 8 22 23 24 25 26 24 25 26 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30 -79.4145 162.1542 45.0853 157.5946 39.1633 -77.9055 86.789 -36.1514 -153.4596 -150.2062 86.8534 -30.4548 -60.0435 -175.8615 61.9145 175.6937 59.8757 -62.3484 -59.6894 178.6485 63.127 63.3817 -58.2803 -173.8019 177.9673 56.3053 -59.2163 107.5606 -134.299 -18.1544 -15.7785 102.3619 -141.4934 -130.1876 -12.0472 104.0975 -48.1747 -170.8787 74.1013 73.2087 -49.4953 -164.5154 -171.5365 65.7594 -49.2606 88.4011 -89.9867 -149.6138 31.9984 -33.6166 147.9956 -90.7576 90.3541 33.8095 -145.0788 149.257 -29.6313 4.12 -176.9968 -177.4915 1.3917 177.8364 -1.6846 -0.5754 179.9036 177.7173 -3.0619 -1.1936 178.0272 -0.46 179.9071 179.0615 -0.5714 0.1609 179.984 -179.0594 0.7636 0.6702 -179.1525 -179.6975 0.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6082 LenP2D= 21096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.58D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00430 0.00522 0.00740 0.01090 0.01264 0.01622 0.01686 0.01900 0.02087 0.02092 0.02102 0.02120 0.02124 0.02131 0.02993 0.03435 0.04067 0.04558 0.04773 0.05188 0.05509 0.05618 0.06168 0.06764 0.07047 0.07250 0.07581 0.08449 0.08664 0.08865 0.09164 0.09740 0.09983 0.10541 0.12645 0.12935 0.14769 0.15071 0.15968 0.15978 0.16000 0.16000 0.16002 0.16015 0.16222 0.17143 0.20741 0.21683 0.22000 0.22604 0.23312 0.24558 0.26483 0.28198 0.28748 0.29423 0.30756 0.31801 0.32001 0.32145 0.32268 0.32326 0.32443 0.32565 0.32638 0.32715 0.32822 0.32945 0.32985 0.33374 0.33446 0.33504 0.34087 0.34942 0.35047 0.35090 0.35240 0.40883 0.41519 0.44745 0.45703 0.45882 0.47347 RFO step: Lambda=-7.32949695D-07. 1 2 0.00085004 0.00000062 0.00000631 0.00000629 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.81661 2.82675 2.79963 2.92680 2.93402 2.08747 2.09337 2.94484 2.09481 2.09586 2.09034 2.12285 2.87030 2.09111 2.09028 2.88573 2.11591 2.08952 2.69544 2.68071 2.68086 2.08755 2.08758 2.11827 2.66721 2.07393 2.66730 2.07313 2.67130 2.07115 2.07077 2.00604 1.93286 1.92730 2.02196 1.92929 1.87285 1.88161 1.89617 1.85482 2.00554 1.88953 1.91184 1.89743 1.89134 1.86302 2.00235 1.84859 1.94101 1.89468 1.91731 1.85202 1.94976 1.89467 1.89820 1.92339 1.93290 1.86237 2.02321 1.92862 1.85133 1.92287 1.87512 1.85277 2.11822 2.08404 2.07848 2.14163 2.06590 2.07489 1.91130 1.91554 1.98813 1.88374 1.88020 1.88188 2.12083 2.07333 2.08903 2.12273 2.07299 2.08746 2.08484 2.09801 2.10033 2.08453 2.09789 2.10074 -1.23788 2.95591 0.95139 2.84631 0.75691 -1.24760 1.33597 -0.86723 -2.86805 -2.74536 1.33463 -0.66619 -0.97912 -3.04403 1.12739 3.06176 0.99685 -1.11492 -0.98385 -3.10826 1.14962 1.16267 -0.96174 -2.98705 -3.10502 1.05376 -0.97155 1.82394 -2.39567 -0.37765 -0.34744 1.71613 -2.54903 -2.35057 -0.28700 1.73102 -0.88497 -3.00939 1.25380 1.23515 -0.88927 -2.90927 -3.02946 1.12930 -0.89069 1.48914 -1.57661 -2.68628 0.53115 -0.62967 2.58777 -1.54423 1.63975 0.66187 -2.43734 2.67284 -0.42636 0.12788 -3.05631 -3.08932 0.00967 3.05956 -0.08195 -0.00793 3.13374 3.09958 -0.04484 -0.00129 3.13748 -0.00245 3.13662 3.13906 -0.00505 -0.00911 -3.14147 3.13534 0.00298 0.01088 -3.13996 -3.12818 0.00416 -0.00013 -0.00031 0.00005 0.00000 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00013 0.00002 -0.00003 0.00018 0.00001 0.00001 0.00001 0.00003 -0.00008 0.00010 0.00000 0.00009 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00002 0.00005 -0.00010 0.00004 0.00005 -0.00006 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00009 -0.00005 -0.00005 0.00007 -0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00005 0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00030 0.00009 0.00010 0.00016 -0.00008 0.00000 0.00001 0.00000 -0.00007 0.00009 0.00000 0.00006 -0.00002 -0.00015 0.00016 -0.00001 0.00008 0.00015 -0.00006 -0.00001 0.00000 0.00000 -0.00006 -0.00014 -0.00009 -0.00011 -0.00008 -0.00014 -0.00008 -0.00008 0.00051 -0.00007 -0.00020 0.00018 -0.00020 0.00001 0.00027 0.00005 -0.00037 0.00026 0.00022 -0.00029 -0.00015 0.00009 -0.00016 0.00023 -0.00031 0.00039 -0.00003 0.00000 -0.00035 -0.00004 0.00003 -0.00018 0.00035 0.00004 -0.00022 0.00026 0.00021 -0.00011 -0.00022 0.00027 -0.00046 0.00010 -0.00013 0.00004 0.00024 -0.00015 -0.00010 0.00023 0.00035 0.00004 -0.00019 -0.00024 -0.00023 -0.00004 0.00007 -0.00003 0.00000 0.00007 -0.00007 0.00004 0.00000 -0.00004 0.00006 -0.00002 -0.00004 0.00037 0.00048 0.00087 0.00029 0.00040 0.00079 -0.00087 -0.00097 -0.00047 -0.00072 -0.00082 -0.00032 0.00039 0.00028 0.00029 -0.00007 -0.00018 -0.00018 0.00074 0.00060 0.00083 0.00108 0.00094 0.00116 0.00053 0.00039 0.00062 -0.00062 -0.00088 -0.00131 -0.00070 -0.00097 -0.00140 -0.00042 -0.00069 -0.00112 -0.00040 -0.00084 -0.00050 -0.00006 -0.00050 -0.00016 -0.00028 -0.00072 -0.00038 -0.00028 -0.00040 -0.00002 -0.00013 -0.00005 -0.00017 0.00061 0.00016 0.00092 0.00047 0.00042 -0.00003 0.00025 0.00071 0.00036 0.00082 -0.00020 -0.00018 -0.00032 -0.00030 -0.00033 -0.00046 -0.00077 -0.00090 -0.00026 0.00016 -0.00028 0.00014 0.00020 -0.00003 0.00033 0.00010 0.00032 0.00055 -0.00010 0.00013 -0.00047 -0.00092 -0.00002 -0.00007 -0.00036 0.00018 0.00010 0.00004 0.00013 0.00017 -0.00011 0.00004 0.00007 0.00003 0.00021 0.00021 0.00020 -0.00014 0.00020 0.00009 0.00007 0.00007 0.00012 -0.00015 0.00036 0.00006 0.00032 0.00006 0.00014 0.00014 0.00015 0.00055 -0.00026 0.00000 -0.00014 0.00023 -0.00008 0.00018 0.00009 -0.00030 0.00019 -0.00024 -0.00014 0.00055 -0.00005 -0.00035 0.00017 -0.00068 0.00038 0.00029 -0.00051 0.00037 0.00036 0.00000 0.00030 -0.00021 0.00002 -0.00051 -0.00011 0.00094 -0.00026 -0.00026 0.00009 -0.00048 -0.00007 0.00001 0.00002 -0.00034 0.00023 0.00012 -0.00037 -0.00049 -0.00028 -0.00002 0.00059 0.00060 -0.00008 0.00006 0.00002 -0.00011 0.00006 0.00005 0.00003 0.00007 -0.00010 0.00003 0.00000 -0.00004 -0.00045 -0.00044 -0.00069 -0.00068 -0.00067 -0.00092 0.00044 0.00006 0.00030 0.00053 0.00015 0.00039 0.00012 0.00066 0.00043 -0.00040 0.00013 -0.00010 0.00068 0.00002 0.00065 0.00101 0.00035 0.00097 0.00072 0.00006 0.00069 -0.00074 -0.00129 -0.00096 -0.00108 -0.00163 -0.00130 -0.00087 -0.00142 -0.00109 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0.00035 0.00037 -0.00012 0.00013 0.00000 -0.00012 0.00013 -0.00002 0.00007 0.00007 -0.00014 0.00009 -0.00001 -0.00007 -0.00009 0.00003 0.00019 -0.00039 -0.00027 -0.00012 -0.00042 -0.00091 -0.00017 -0.00019 -0.00067 0.00007 0.00052 0.00095 0.00072 -0.00048 -0.00006 -0.00029 0.00142 0.00062 0.00147 0.00209 0.00129 0.00214 0.00126 0.00045 0.00131 -0.00134 -0.00216 -0.00227 -0.00177 -0.00260 -0.00270 -0.00128 -0.00211 -0.00221 -0.00073 -0.00114 -0.00036 -0.00015 -0.00056 0.00022 -0.00053 -0.00093 -0.00015 -0.00039 0.00018 -0.00003 0.00053 -0.00081 -0.00025 0.00074 0.00009 0.00204 0.00139 0.00088 0.00023 0.00042 0.00108 -0.00015 0.00051 -0.00041 -0.00015 0.00014 0.00040 -0.00023 -0.00031 -0.00085 -0.00093 -0.00047 -0.00057 -0.00073 -0.00083 0.00053 0.00033 0.00061 0.00041 0.00014 0.00034 0.00024 0.00044 2.81599 2.82554 2.79970 2.92682 2.93383 2.08757 2.09347 2.94488 2.09494 2.09596 2.09033 2.12289 2.87042 2.09113 2.09034 2.88610 2.11610 2.08945 2.69580 2.68074 2.68092 2.08762 2.08769 2.11806 2.66742 2.07390 2.66751 2.07311 2.67131 2.07122 2.07083 2.00712 1.93253 1.92709 2.02201 1.92932 1.87278 1.88206 1.89631 1.85414 2.00600 1.88951 1.91142 1.89782 1.89138 1.86251 2.00277 1.84759 1.94178 1.89494 1.91678 1.85205 1.95009 1.89471 1.89832 1.92353 1.93296 1.86164 2.02337 1.92977 1.85094 1.92239 1.87546 1.85184 2.11825 2.08391 2.07854 2.14157 2.06597 2.07491 1.91116 1.91541 1.98790 1.88352 1.88055 1.88225 2.12071 2.07346 2.08902 2.12261 2.07312 2.08745 2.08491 2.09808 2.10019 2.08461 2.09787 2.10066 -1.23797 2.95594 0.95158 2.84592 0.75664 -1.24772 1.33555 -0.86813 -2.86822 -2.74554 1.33396 -0.66612 -0.97859 -3.04308 1.12811 3.06128 0.99678 -1.11521 -0.98242 -3.10763 1.15109 1.16476 -0.96045 -2.98491 -3.10376 1.05421 -0.97025 1.82260 -2.39784 -0.37992 -0.34921 1.71353 -2.55174 -2.35186 -0.28911 1.72881 -0.88570 -3.01053 1.25344 1.23499 -0.88983 -2.90904 -3.02999 1.12837 -0.89084 1.48875 -1.57644 -2.68631 0.53169 -0.63048 2.58752 -1.54349 1.63983 0.66391 -2.43595 2.67372 -0.42614 0.12830 -3.05523 -3.08947 0.01018 3.05915 -0.08210 -0.00779 3.13414 3.09934 -0.04515 -0.00214 3.13655 -0.00292 3.13605 3.13833 -0.00589 -0.00858 -3.14114 3.13595 0.00339 0.01102 -3.13962 -3.12794 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000043 0.003688 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146069e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 4 6 9 3 4 14 15 5 16 17 18 19 7 20 21 8 22 23 8 10 11 24 25 26 12 27 13 28 13 29 30 1.4905 1.4959 1.4815 1.5488 1.5526 1.1046 1.1078 1.5583 1.1085 1.1091 1.1062 1.1234 1.5189 1.1066 1.1061 1.5271 1.1197 1.1057 1.4264 1.4186 1.4186 1.1047 1.1047 1.1209 1.4114 1.0975 1.4115 1.0971 1.4136 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 7 7 20 1 1 1 8 8 22 5 5 8 6 6 7 1 1 1 24 24 25 7 7 12 8 8 13 10 10 13 11 11 12 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 9 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 10 10 7 11 11 24 25 26 25 26 26 12 27 27 13 28 28 13 29 29 12 30 30 114.9374 110.7449 110.4264 115.8498 110.5402 107.3064 107.8084 108.6425 106.2735 114.9088 108.2623 109.5406 108.7148 108.3659 106.7435 114.7263 105.9165 111.2118 108.5571 109.8535 106.113 111.7133 108.5566 108.7586 110.2023 110.7468 106.7059 115.9211 110.502 106.0732 110.1722 107.4362 106.1561 121.3649 119.4069 119.0879 122.7066 118.3674 118.8825 109.5091 109.7526 113.9116 107.9302 107.7274 107.8235 121.5146 118.793 119.6924 121.6235 118.7734 119.6028 119.4524 120.2072 120.3402 119.4345 120.2001 120.3633 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 20 20 21 21 1 1 22 22 23 23 5 5 10 10 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 18 19 2 18 19 8 22 23 8 22 23 24 25 26 24 25 26 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 -70.9254 169.3611 54.5108 163.0815 43.368 -71.4823 76.5454 -49.6885 -164.3272 -157.2973 76.4689 -38.1699 -56.0993 -174.41 64.5946 175.4259 57.1152 -63.8802 -56.3702 -178.09 65.8683 66.6163 -55.1035 -171.1452 -177.9045 60.3757 -55.666 104.5043 -137.262 -21.6376 -19.9069 98.3269 -146.0487 -134.6779 -16.4441 99.1802 -50.7051 -172.4254 71.8375 70.7687 -50.9517 -166.6887 -173.5755 64.7041 -51.033 85.3213 -90.3332 -153.9126 30.4329 -36.0773 148.2682 -88.4778 93.9507 37.9224 -139.6491 153.1427 -24.4288 7.3267 -175.1138 -177.0052 0.5543 175.2998 -4.6956 -0.4543 179.5502 177.5926 -2.5694 -0.0737 179.7644 -0.1403 179.715 179.8551 -0.2895 -0.5218 -179.9927 179.6415 0.1705 0.6236 -179.9064 -179.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494122 0.000000 3.514850 1.533364 0.000000 1.502546 1.538354 2.580042 0.000000 3.538953 2.577446 1.538364 3.123218 0.000000 1.501355 3.170250 3.607399 2.494071 2.975702 0.000000 3.330463 2.946614 2.515553 3.503448 1.504434 2.550629 0.000000 2.466039 3.172597 3.349925 3.226299 2.536720 1.512893 1.410183 0.000000 1.495254 3.780813 4.862344 2.457068 4.893005 2.455719 4.742338 3.722040 0.000000 4.562774 3.895128 3.339923 4.746649 2.512146 3.828708 1.402657 2.429683 5.987954 0.000000 3.289161 4.214582 4.554918 4.326841 3.815748 2.512555 2.429138 1.402061 4.321743 2.790877 0.000000 5.056422 4.790608 4.554845 5.556364 3.802184 4.319565 2.431591 2.807550 6.376444 1.397032 2.418873 0.000000 4.532707 4.921085 5.052910 5.379950 4.311563 3.805824 2.807913 2.431749 5.660703 2.419289 1.397283 1.397393 0.000000 2.473162 1.113199 2.177864 2.175831 2.861543 3.072078 2.640435 2.706033 3.852280 3.378312 3.457822 4.018209 4.047950 0.000000 3.292470 1.106679 2.163048 2.169584 3.515720 4.202362 3.965130 4.232281 4.372323 4.751758 5.167785 5.611380 5.788742 1.762433 0.000000 4.378541 2.158388 1.108978 3.515367 2.169321 4.476005 2.866615 3.910436 5.780676 3.222872 4.926195 4.412297 5.137480 2.481076 2.453054 0.000000 4.070512 2.176462 1.106870 2.863945 2.167917 4.232810 3.457828 4.250925 5.235966 4.321336 5.538913 5.597802 6.109833 3.095228 2.494475 1.769688 0.000000 2.128713 2.166071 3.389267 1.112488 4.172975 3.418222 4.568927 4.229987 2.522300 5.752519 5.198012 6.500901 6.259996 2.791702 2.265316 4.214975 3.497389 0.000000 2.188412 2.193453 2.615588 1.110016 2.951951 2.690282 3.699413 3.586083 2.900232 5.026413 4.853332 5.996240 5.923468 3.029028 2.822446 3.690043 2.551503 1.776439 0.000000 4.640677 3.514721 2.174026 4.167517 1.108240 3.967840 2.160221 3.401265 5.969925 2.665917 4.559727 4.043213 4.817577 3.806502 4.320285 2.430409 2.534987 5.180188 3.874105 0.000000 3.296487 2.948690 2.179910 2.929716 1.110939 2.593511 2.155913 2.696975 4.438284 3.373906 4.074869 4.548909 4.828886 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15957 0.83067 0.84591 0.76977 0.94273 0.90126 1.11702 0.14412 0.04861 0.31272 1.17428 0.81418 0.72404 0.62732 0.89042 0.89369 0.88210 0.15411 0.11077 0.15010 1.17431 0.81421 0.72755 0.60470 0.89452 0.88518 0.87438 0.16780 0.16330 0.11711 1.17437 0.81417 0.73447 0.63105 0.89508 0.80116 0.92342 0.14966 0.04615 0.19696 1.17422 0.81414 0.71915 0.69800 0.90329 0.89430 0.89149 0.18263 0.15207 0.15215 1.17430 0.81407 0.72438 0.76272 0.85162 0.94431 0.84868 0.07048 0.26011 0.15333 1.17436 0.81385 0.75550 0.39759 0.90428 0.90978 0.78679 -0.08116 -0.16530 0.14633 1.17436 0.81380 0.75774 0.37787 0.88798 0.91730 0.79517 -0.10748 -0.18236 0.13864 1.17430 0.81429 0.73631 0.68600 0.86400 0.87460 0.93980 0.16798 0.17031 0.22733 1.17435 0.81401 0.75261 0.52827 0.90755 0.93228 0.79337 0.08794 0.21286 0.22519 1.17436 0.81398 0.75386 0.53844 0.90722 0.93318 0.78878 0.09026 0.21010 0.21088 1.17438 0.81413 0.75475 0.51630 0.92044 0.91577 0.78805 0.16308 -0.02161 0.21980 1.17437 0.81413 0.75427 0.51619 0.90956 0.92435 0.79244 0.07443 0.06232 0.22925 0.50619 0.23933 0.51601 0.28044 0.51473 0.27586 0.51613 0.27524 0.51542 0.27761 0.51627 0.29497 0.51377 0.27277 0.51486 0.28687 0.51479 0.29181 0.51297 0.26721 0.51505 0.25610 0.51554 0.25800 0.51753 0.28427 0.52128 0.23727 0.52058 0.24029 0.52050 0.25273 0.52044 0.25294 -1.0832 -0.3437 0.6880 1.3284 -73.7261 -73.8096 -81.7227 -1.0245 -3.0596 0.1801 2.6934 2.6098 -5.3032 -1.0245 -3.0596 0.1801 26.9871 14.3090 1.1597 12.3553 2.0765 -13.3213 2.9437 -0.9526 -0.3606 -5.4136 -1828.5905 -1037.9440 -310.4412 7.2145 -6.6546 10.4939 -3.7226 18.6025 5.8386 -477.4532 -374.7630 -232.4480 -10.2649 -1.5876 10.2708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562833 0.000000 3.584837 1.548795 0.000000 1.490485 1.552617 2.627991 0.000000 3.610992 2.619209 1.558342 3.173167 0.000000 1.495851 3.202297 3.663323 2.517776 3.046555 0.000000 3.446313 3.023414 2.546930 3.569661 1.518897 2.592356 0.000000 2.562525 3.210187 3.368238 3.262415 2.568433 1.527060 1.426368 0.000000 1.481498 3.840235 4.897618 2.445541 4.908180 2.445252 4.821100 3.810069 0.000000 4.712368 3.997291 3.382166 4.834409 2.536790 3.875500 1.418570 2.452392 6.112627 0.000000 3.427911 4.267226 4.576526 4.383049 3.854607 2.530426 2.449870 1.418648 4.495257 2.801262 0.000000 5.237149 4.895235 4.597396 5.654914 3.846374 4.375184 2.469337 2.850118 6.561399 1.411424 2.439580 0.000000 4.704875 5.005730 5.090421 5.463932 4.363993 3.846578 2.848081 2.470763 5.863488 2.439759 1.411475 1.413593 0.000000 2.565371 1.104640 2.195348 2.163310 2.937565 3.097152 2.768384 2.770602 3.948074 3.540127 3.534491 4.177313 4.170859 0.000000 3.366706 1.107764 2.155616 2.176546 3.539544 4.237429 4.048252 4.283254 4.450333 4.872844 5.245161 5.743801 5.903125 1.770078 0.000000 4.443511 2.168785 1.108528 3.552698 2.183073 4.499097 2.871925 3.891027 5.823327 3.239192 4.896655 4.411063 5.122026 2.479467 2.465729 0.000000 4.136865 2.185845 1.109084 2.931483 2.178908 4.320167 3.485803 4.286059 5.259698 4.350523 5.577714 5.634480 6.154291 3.102070 2.454255 1.779685 0.000000 2.085526 2.174251 3.441740 1.106162 4.221887 3.418456 4.628295 4.249348 2.506824 5.836165 5.234368 6.589739 6.326723 2.748446 2.278608 4.261343 3.580438 0.000000 2.166820 2.203917 2.670276 1.123364 3.010023 2.770582 3.774828 3.653989 2.821205 5.118842 4.941898 6.107027 6.031829 3.037743 2.794290 3.741401 2.623474 1.781932 0.000000 4.710870 3.544467 2.179561 4.213672 1.106570 4.050271 2.166195 3.438245 5.976922 2.672060 4.598842 4.072064 4.863843 3.874678 4.325596 2.439396 2.524318 5.226864 3.929594 0.000000 3.326966 2.956224 2.181878 2.953332 1.106129 2.690284 2.172759 2.748824 4.399509 3.401387 4.141567 4.607973 4.904889 3.450631 3.899565 3.080784 2.437582 4.003974 2.473964 1.775309 0.000000 2.159747 3.506640 3.618118 2.724889 2.787756 1.119690 2.785371 2.182858 2.851381 4.148848 3.369897 4.882773 4.571363 3.704547 4.535493 4.572652 4.049134 3.677811 2.500425 3.669334 2.067014 0.000000 2.091904 4.221671 4.763853 3.409937 4.070591 1.105724 3.424130 2.136923 2.472834 4.553297 2.585789 4.784697 3.976628 3.998369 5.213908 5.567626 5.420122 4.145025 3.677094 5.012864 3.666036 1.779137 0.000000 2.123268 4.009032 5.266730 2.657936 5.570250 3.404094 5.565321 4.633119 1.104685 6.816092 5.267567 7.261437 6.577157 4.150470 4.357622 6.135193 5.556249 2.236861 3.171435 6.650811 5.143648 3.844516 3.509479 0.000000 2.126360 4.653105 5.693354 3.403827 5.526553 2.667021 5.170591 3.946931 1.104697 6.368272 4.316371 6.603395 5.703759 4.549070 5.326506 6.564243 6.172555 3.526439 3.830324 6.585926 5.049492 3.234738 2.223578 1.786637 0.000000 2.190337 4.313453 5.136356 2.799569 5.026710 2.791341 5.172967 4.292968 1.120942 6.546023 5.147123 7.133561 6.529092 4.639649 4.934109 6.163880 5.309167 2.905786 2.718110 6.016257 4.300895 2.751892 2.828321 1.797478 1.798589 0.000000 5.528017 4.400989 3.460489 5.408726 2.718672 4.759196 2.171751 3.442250 6.952213 1.097478 3.898730 2.175122 3.434269 4.101558 5.151260 3.078729 4.290033 6.397131 5.580475 2.430137 3.691483 4.873544 5.521765 7.618352 7.307182 7.313976 0.000000 3.451778 4.831627 5.378465 4.673023 4.734731 2.699913 3.439947 2.171258 4.212088 3.898311 1.097053 3.433136 2.173849 4.092097 5.766112 5.789992 6.335370 5.389125 5.289111 5.558508 4.857400 3.649362 2.333922 4.967063 3.781750 4.932931 4.995775 0.000000 6.308426 5.792295 5.404025 6.672104 4.714926 5.470938 3.458921 3.946075 7.640640 2.179438 3.436765 1.096004 2.182815 5.055723 6.555028 5.042218 6.417056 7.584890 7.128365 4.761767 5.546858 5.956249 5.854366 8.313983 7.664687 8.228149 2.506496 4.343603 0.000000 5.508634 5.956452 6.140533 6.380510 5.459507 4.709315 3.943855 3.459718 6.549894 3.436872 2.179240 2.182893 1.095802 5.043957 6.800525 6.123125 7.217406 7.172570 7.012249 5.940786 5.983725 5.498047 4.652796 7.225835 6.244309 7.277716 4.344922 2.504625 2.521131 0.000000 1.2157791 0.6593876 0.4844295 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6075 LenP2D= 20999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.99D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.227244997589 -521.309182405392 -0.081937407803 -521.467947646406 -0.158765241014 -521.467273362051 0.000674284355 -521.473232946000 -0.005959583948 -521.473790423761 -0.000557477761 -521.473811390217 -0.000020966456 -521.473812882468 -0.000001492251 -521.473746271882 0.000066610586 -521.473746544550 -0.000000272668 -521.473746483597 0.000000060953 -521.473746599800 -0.000000116203 -521.473746602559 -0.000000002759 -521.473746602714 -0.000000000155 -521.473746602722 -0.000000000008 -521.473746602721 0.000000000000 -521.473746603 16 5.190577524039e+02 -2.832839046925e+03 9.812610741891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26152275e-01 -1.35207394e-01 2.70661347e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020846249 0.005646794 0.014762044 0.002392856 -0.004416125 -0.008575205 -0.000375597 -0.010990191 -0.004671604 0.002263292 0.008935072 -0.013654711 -0.000500322 -0.003314107 0.012299501 0.002647986 0.003723959 -0.003476263 0.000139703 -0.004959464 0.008095745 -0.003400574 0.003068138 0.008305371 0.007744046 0.001676680 -0.012475356 0.002019835 -0.003624137 -0.001590371 -0.000530041 0.004835610 -0.001007098 0.009707855 -0.003700530 -0.003691236 0.004375471 0.008525709 -0.004757704 -0.005718706 -0.000976839 0.003469569 -0.000110140 -0.002730944 0.000514284 0.000717722 0.000172672 0.000153522 -0.001253107 -0.000899444 0.000635872 0.003632685 0.003450571 0.002373451 -0.000571841 0.000021190 0.005517367 0.000128817 0.000104889 -0.001773750 0.000848132 -0.002665507 -0.002834274 -0.004152191 0.001424778 -0.000847293 -0.001815916 -0.003578571 -0.005458581 -0.001945997 -0.001241411 -0.000744920 0.001052591 0.001772697 0.001552405 -0.005079173 -0.002304544 0.009544425 0.001463956 -0.005819966 0.001260325 -0.002132355 0.004747370 0.000780275 0.005562918 -0.000988099 -0.001617978 0.003734345 0.004103751 -0.002087810 0.020846249 0.005317356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.480758961699 -521.480822266735 -0.000063305036 -521.480820893459 0.000001373276 -521.480823070830 -0.000002177371 -521.480777953212 0.000045117618 -521.480778232394 -0.000000279181 -521.480778148291 0.000000084103 -521.480778347459 -0.000000199168 -521.480778349425 -0.000000001966 -521.480778349584 -0.000000000159 -521.480778349610 -0.000000000025 -521.480778349625 -0.000000000015 -521.480778350 12 5.186452746977e+02 -2.813945102989e+03 9.720092407095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -13.984172 -9.917109 -9.911550 -9.906893 -9.904456 -9.903112 -9.898273 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-0.43172 0.33174 -1.22055 0.52023 0.55442 -1.46968 -0.04794 -0.69653 -0.46140 1.01489 0.30432 -0.06803 -1.45509 -0.80563 1.71032 2.41721 0.31188 0.13662 -1.53044 -1.28114 1.69228 -0.36230 -0.07116 0.05365 -0.09854 -0.01692 -0.06925 -0.02655 -0.03159 -0.00569 -0.00892 0.07936 -0.04309 0.03539 -0.01186 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15946 0.83083 0.83698 0.74472 0.92593 0.91886 1.14529 0.10847 0.06622 0.33991 1.17429 0.81420 0.72378 0.63325 0.88896 0.88938 0.88079 0.15277 0.10871 0.15473 1.17434 0.81422 0.72719 0.61597 0.89153 0.88016 0.86845 0.16044 0.16886 0.11185 1.17437 0.81419 0.73327 0.62895 0.89487 0.80094 0.91956 0.15109 0.04577 0.17659 1.17425 0.81416 0.71953 0.70097 0.90123 0.88924 0.88774 0.18007 0.15100 0.15483 1.17431 0.81408 0.72564 0.73756 0.84317 0.94220 0.85524 0.06323 0.23740 0.17433 1.17441 0.81388 0.75512 0.42547 0.89972 0.90024 0.77711 -0.08520 -0.15207 0.14959 1.17439 0.81384 0.75571 0.40935 0.88403 0.90691 0.79035 -0.09856 -0.17924 0.14229 1.17430 0.81430 0.73461 0.68753 0.85811 0.88328 0.93020 0.16239 0.17364 0.21762 1.17439 0.81404 0.75205 0.54210 0.90304 0.92255 0.78829 0.07651 0.20480 0.23237 1.17440 0.81400 0.75379 0.55162 0.90290 0.92499 0.78108 0.09066 0.20517 0.21762 1.17442 0.81415 0.75460 0.53074 0.91765 0.90526 0.78177 0.15635 -0.00959 0.21838 1.17441 0.81416 0.75382 0.53017 0.90527 0.91455 0.78768 0.07421 0.06108 0.23319 0.50981 0.24112 0.51502 0.28341 0.51444 0.27749 0.51499 0.27974 0.51799 0.28094 0.51126 0.31338 0.51411 0.27685 0.51554 0.28097 0.51237 0.29880 0.51684 0.27095 0.51384 0.26076 0.51424 0.26132 0.50936 0.30348 0.51708 0.25045 0.51700 0.25154 0.51644 0.26006 0.51635 0.25984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076675 -0.420856 -0.412996 -0.339601 -0.573007 -0.567165 0.341726 0.400926 -0.635980 -0.410139 -0.416222 -0.243715 -0.248524 0.249077 0.201575 0.208063 0.205267 0.201076 0.175354 0.209040 0.203489 0.188830 0.212218 0.225394 0.224439 0.187159 0.232477 0.231463 0.223496 0.223813 0.00000 -3.50768016e-01 -1.73186267e-01 2.34236091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8916 -0.4402 0.5954 1.1589 -73.5914 -73.6855 -82.3538 -0.8653 -2.9160 0.1023 2.9521 2.8581 -5.8102 -0.8653 -2.9160 0.1023 28.1131 12.9296 1.2512 11.8909 2.1286 -13.3022 2.4120 -1.8471 0.0242 -6.7177 -1915.2066 -1037.5575 -311.2899 10.8517 -5.2935 17.7943 -8.4304 17.3698 1.5572 -493.4647 -395.7914 -234.2278 -12.6117 -2.0204 14.3266 0 -521.4807783 5.819E-9 8.015E-5 2.1948484,2.1249252,-4.3197736,-0.6433447,-2.1679554,0.0760786 C01 [X(C12H17N1)] -0.350768 -0.1731863 0.2342361 @ 0.000266761 -0.000103736 0.000076591 -0.000087665 -0.000010401 0.000119014 0.000069294 0.000116928 0.000049672 0.000037770 0.000087630 0.000063599 -0.000008360 -0.000029290 -0.000125143 -0.000382002 -0.000014849 -0.000249201 0.000056340 -0.000065472 0.000054664 0.000090845 0.000114469 0.000000155 -0.000158417 0.000002644 0.000171805 -0.000044226 -0.000113187 0.000056050 -0.000107003 0.000056516 -0.000006195 0.000019956 0.000052871 -0.000039464 0.000056694 -0.000035584 -0.000011384 0.000006407 -0.000041724 -0.000066533 0.000025654 -0.000010218 -0.000047573 -0.000012508 -0.000061684 -0.000025416 -0.000016720 -0.000032358 -0.000022254 0.000028682 0.000104142 0.000028521 0.000003757 -0.000059536 -0.000017131 -0.000017151 0.000008471 0.000063516 0.000034207 -0.000041029 0.000047537 0.000067610 0.000066189 0.000074819 -0.000081112 -0.000028607 0.000025392 0.000022452 -0.000000399 -0.000044964 0.000026231 0.000024181 -0.000048042 0.000057402 -0.000022119 -0.000063095 0.000004591 0.000003701 -0.000023477 -0.000002414 0.000000850 -0.000027747 0.000028988 0.000013236 0.000000709 0.000013937 0.000018366 -0.000014425 158.13509999999997 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249978 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7992.inp" -scrdir="/scratch/" chk=000249978-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 000249978 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000361 0.000103 0.018908 0.006775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.121422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.8097961974 164 380 164 48 48 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562833 0.000000 3.584837 1.548796 0.000000 1.490485 1.552616 2.627991 0.000000 3.610993 2.619210 1.558343 3.173168 0.000000 1.495851 3.202296 3.663323 2.517775 3.046555 0.000000 3.446312 3.023414 2.546930 3.569660 1.518897 2.592356 0.000000 2.562525 3.210187 3.368239 3.262415 2.568433 1.527061 1.426367 0.000000 1.481498 3.840235 4.897618 2.445541 4.908180 2.445252 4.821099 3.810069 0.000000 4.712368 3.997291 3.382167 4.834408 2.536789 3.875501 1.418570 2.452391 6.112627 0.000000 3.427911 4.267226 4.576526 4.383049 3.854607 2.530426 2.449870 1.418649 4.495257 2.801262 0.000000 5.237149 4.895235 4.597397 5.654914 3.846374 4.375184 2.469337 2.850117 6.561399 1.411425 2.439580 0.000000 4.704875 5.005730 5.090421 5.463932 4.363993 3.846579 2.848081 2.470763 5.863488 2.439760 1.411475 1.413592 0.000000 2.565371 1.104640 2.195349 2.163310 2.937566 3.097152 2.768384 2.770602 3.948074 3.540127 3.534492 4.177314 4.170860 0.000000 3.366705 1.107763 2.155616 2.176546 3.539544 4.237429 4.048252 4.283254 4.450333 4.872844 5.245161 5.743801 5.903125 1.770077 0.000000 4.443510 2.168786 1.108529 3.552698 2.183073 4.499097 2.871925 3.891026 5.823327 3.239191 4.896655 4.411063 5.122025 2.479467 2.465729 0.000000 4.136865 2.185845 1.109083 2.931483 2.178908 4.320167 3.485803 4.286059 5.259698 4.350522 5.577714 5.634480 6.154291 3.102069 2.454255 1.779685 0.000000 2.085526 2.174250 3.441740 1.106163 4.221888 3.418455 4.628295 4.249348 2.506824 5.836165 5.234368 6.589739 6.326723 2.748446 2.278608 4.261343 3.580439 0.000000 2.166821 2.203917 2.670275 1.123364 3.010024 2.770582 3.774828 3.653990 2.821205 5.118842 4.941899 6.107028 6.031829 3.037744 2.794290 3.741402 2.623475 1.781932 0.000000 4.710869 3.544467 2.179561 4.213671 1.106569 4.050271 2.166195 3.438245 5.976921 2.672060 4.598842 4.072064 4.863843 3.874678 4.325595 2.439396 2.524317 5.226864 3.929594 0.000000 3.326966 2.956224 2.181879 2.953332 1.106130 2.690284 2.172759 2.748824 4.399509 3.401387 4.141567 4.607974 4.904889 3.450632 3.899565 3.080785 2.437582 4.003974 2.473964 1.775309 0.000000 2.159747 3.506640 3.618118 2.724888 2.787756 1.119690 2.785370 2.182858 2.851380 4.148848 3.369898 4.882773 4.571363 3.704547 4.535492 4.572651 4.049134 3.677811 2.500425 3.669333 2.067014 0.000000 2.091904 4.221671 4.763853 3.409936 4.070592 1.105724 3.424129 2.136923 2.472834 4.553296 2.585789 4.784697 3.976628 3.998369 5.213908 5.567626 5.420122 4.145025 3.677094 5.012864 3.666036 1.779137 0.000000 2.123268 4.009031 5.266730 2.657935 5.570251 3.404093 5.565320 4.633119 1.104685 6.816092 5.267567 7.261437 6.577157 4.150470 4.357622 6.135193 5.556249 2.236860 3.171435 6.650811 5.143648 3.844516 3.509479 0.000000 2.126360 4.653104 5.693354 3.403826 5.526553 2.667020 5.170590 3.946931 1.104698 6.368271 4.316371 6.603394 5.703759 4.549070 5.326506 6.564243 6.172555 3.526439 3.830324 6.585926 5.049492 3.234738 2.223577 1.786637 0.000000 2.190337 4.313452 5.136356 2.799569 5.026711 2.791340 5.172966 4.292968 1.120941 6.546022 5.147123 7.133561 6.529092 4.639648 4.934109 6.163879 5.309167 2.905785 2.718110 6.016256 4.300894 2.751891 2.828321 1.797478 1.798588 0.000000 5.528017 4.400990 3.460490 5.408726 2.718672 4.759196 2.171751 3.442250 6.952213 1.097478 3.898731 2.175123 3.434269 4.101558 5.151260 3.078729 4.290034 6.397132 5.580475 2.430138 3.691484 4.873544 5.521766 7.618352 7.307182 7.313976 0.000000 3.451779 4.831628 5.378466 4.673023 4.734732 2.699914 3.439948 2.171259 4.212088 3.898312 1.097053 3.433136 2.173850 4.092097 5.766112 5.789992 6.335371 5.389125 5.289113 5.558509 4.857401 3.649363 2.333923 4.967063 3.781750 4.932931 4.995776 0.000000 6.308426 5.792296 5.404027 6.672104 4.714926 5.470938 3.458922 3.946075 7.640640 2.179439 3.436765 1.096005 2.182814 5.055724 6.555028 5.042218 6.417056 7.584890 7.128366 4.761768 5.546859 5.956249 5.854366 8.313983 7.664687 8.228149 2.506497 4.343603 0.000000 5.508634 5.956452 6.140533 6.380510 5.459507 4.709316 3.943855 3.459718 6.549894 3.436873 2.179240 2.182893 1.095802 5.043958 6.800524 6.123125 7.217406 7.172570 7.012250 5.940786 5.983725 5.498047 4.652796 7.225835 6.244309 7.277716 4.344922 2.504625 2.521131 0.000000 C12H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,12,13,3,2,10,5,11,4,6,7,8,1/CRV:2.3,3.3,6.3,8.3,11.3,12.3/rA:30NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6s7;s1;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2157790 0.6593876 0.4844295 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= 6328 NPrTT= 31699 LenC2= 6075 LenP2D= 20999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.99D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.248270047096 -521.326229750245 -0.077959703149 -521.475815384339 -0.149585634094 -521.475316929471 0.000498454868 -521.480116305104 -0.004799375633 -521.480659164187 -0.000542859083 -521.480684110144 -0.000024945957 -521.480685716147 -0.000001606003 -521.480768057955 -0.000082341808 -521.480768341711 -0.000000283756 -521.480768315529 0.000000026183 -521.480768360333 -0.000000044804 -521.480768360983 -0.000000000650 -521.480768361154 -0.000000000171 -521.480768361167 -0.000000000013 -521.480768361170 -0.000000000002 -521.480768361 16 5.186453852782e+02 -2.813945356144e+03 9.720094063077e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791954. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.99D-15 1.08D-09 XBig12= 2.22D+02 6.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 4.45D+01 1.35D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 1.27D-01 3.53D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 2.10D-05 4.81D-04. 44 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 3.52D-09 5.63D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 2.92D-13 3.90D-08. 1 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 3.28D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.825 -0.564 140.058 9.702 6.871 91.669 261.236 -4.678 256.245 29.388 24.613 158.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1540.400S Fri Feb 2 16:12:09 2018 -13.98417 -9.91711 -9.91155 -9.90689 -9.90445 -9.90311 -9.89827 -9.89691 -9.89534 -9.89520 -9.89178 -9.89022 -9.88166 -0.82972 -0.77146 -0.71832 -0.68989 -0.67285 -0.63555 -0.61686 -0.59237 -0.54528 -0.52413 -0.51971 -0.48432 -0.44551 -0.43104 -0.41280 -0.40822 -0.39991 -0.38448 -0.37327 -0.37181 -0.35696 -0.35074 -0.33794 -0.33195 -0.32264 -0.31713 -0.30065 -0.29783 -0.28873 -0.28041 -0.27334 -0.26770 -0.21392 -0.20755 -0.15589 -0.03157 -0.02826 0.07247 0.09259 0.09513 0.10571 0.10673 0.11469 0.11721 0.12062 0.13057 0.13990 0.14111 0.14725 0.14930 0.16003 0.16419 0.17073 0.18236 0.18425 0.18973 0.19553 0.20432 0.22182 0.22840 0.23191 0.24354 0.25095 0.25977 0.26812 0.26963 0.28313 0.29449 0.29750 0.30717 0.31455 0.33173 0.33343 0.34314 0.35476 0.35803 0.36171 0.36750 0.37648 0.38162 0.38582 0.39015 0.39355 0.40403 0.40947 0.42002 0.43743 0.44375 0.46897 0.47212 0.48684 0.49703 0.50787 0.51433 0.55449 0.55743 0.58114 0.60080 0.61335 0.63470 0.64069 0.64475 0.67164 0.72621 0.75350 0.78822 0.80331 0.86101 0.87003 0.90380 0.91202 0.93290 0.95029 0.97647 0.98005 1.00342 1.01299 1.03200 1.04748 1.06015 1.08099 1.11476 1.11999 1.12767 1.14155 1.15577 1.15800 1.15945 1.19064 1.23406 1.24457 1.26690 1.30580 1.35516 1.43147 1.48046 1.49734 1.59458 22.33478 22.51580 22.55425 22.57109 22.58773 22.62349 22.65139 22.67938 22.68767 22.70355 22.71127 22.80356 31.54666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076669 -0.420855 -0.413073 -0.339597 -0.572743 -0.567211 0.341745 0.400766 -0.635960 -0.410076 -0.416201 -0.243740 -0.248498 0.249098 0.201556 0.208054 0.205253 0.201073 0.175358 0.209008 0.203432 0.188848 0.212238 0.225391 0.224432 0.187150 0.232470 0.231442 0.223506 0.223803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.076669 0.029799 0.000233 0.036835 -0.160302 -0.166125 0.341745 0.400766 0.001013 -0.177605 -0.184759 -0.020234 -0.024695 0.00000 3.42535975e-01 1.96227128e-01 2.27993456e-01 1.57825171e+02 -5.63643663e-01 1.40057731e+02 9.70159551e+00 6.87079212e+00 9.16686309e+01 -8.1255 -0.0003 0.0005 0.0006 2.9500 19.0843 72.8799 94.2665 131.1554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.8356 94.2066 131.1457 146.0488 227.0815 248.8473 274.6481 284.0009 316.4886 358.9870 390.0791 403.8722 444.3323 473.8829 489.0578 512.0904 586.9603 616.8679 709.8367 749.3939 759.3983 763.1185 799.5804 828.3075 850.5151 881.8320 936.3435 946.6385 950.6737 956.8481 985.5275 987.4298 1030.8359 1040.1764 1060.8595 1085.5035 1104.1639 1111.4574 1143.0192 1159.8088 1165.1615 1174.9020 1190.0518 1204.8421 1230.4820 1240.2519 1270.7815 1292.1700 1299.0742 1313.8719 1344.9906 1348.3932 1359.3006 1372.8244 1384.7725 1431.4846 1438.4010 1460.6529 1462.5145 1465.5627 1469.7707 1473.3390 1485.6942 1486.3563 1494.3918 1589.3484 1612.6119 2821.1153 2841.5308 2857.8148 2965.5141 2987.1183 2992.2879 3016.8548 3018.4110 3022.3604 3026.6298 3045.7871 3061.8194 3076.8716 3111.3399 3117.7508 3135.3271 3157.3563 3.1438 3.4554 3.2609 2.4320 1.1798 2.4859 3.4577 2.8993 2.6601 2.2793 2.3404 2.1789 2.3593 2.1898 3.1716 3.7142 3.1749 5.0784 2.1920 4.2105 1.3243 2.6514 1.9917 2.8154 2.7905 1.5820 1.8188 1.6705 1.7327 1.8925 1.4688 2.0171 1.8375 2.2643 1.9793 2.7781 1.6189 1.7999 1.9655 1.3510 1.2152 1.0799 1.8102 1.6592 2.2084 1.6389 1.2530 1.3085 1.3758 1.3434 1.2761 1.4569 1.3901 1.3999 4.4514 1.2549 2.0468 1.0850 1.0542 1.1064 1.0818 1.1067 1.2350 1.8292 1.0952 6.5991 6.3969 1.0706 1.0626 1.0666 1.0596 1.0632 1.0651 1.0713 1.0926 1.0918 1.0874 1.1017 1.0976 1.1007 1.0862 1.0886 1.0932 1.1006 0.0098 0.0181 0.0330 0.0306 0.0358 0.0907 0.1537 0.1378 0.1570 0.1731 0.2098 0.2094 0.2744 0.2897 0.4469 0.5739 0.6445 1.1386 0.6507 1.3932 0.4500 0.9097 0.7502 1.1381 1.1893 0.7248 0.9395 0.8820 0.9226 1.0209 0.8405 1.1587 1.1504 1.4434 1.3124 1.9287 1.1629 1.3101 1.5130 1.0707 0.9720 0.8783 1.5104 1.4191 1.9700 1.4853 1.1922 1.2872 1.3680 1.3663 1.3601 1.5607 1.5133 1.5544 5.0292 1.5151 2.4950 1.3639 1.3285 1.4001 1.3769 1.4154 1.6061 2.3810 1.4410 9.8214 9.8013 5.0203 5.0548 5.1325 5.4901 5.5894 5.6187 5.7448 5.8650 5.8761 5.8687 6.0217 6.0626 6.1395 6.1950 6.2346 6.3319 6.4646 0.6501 1.1661 0.1798 1.0857 0.0870 0.7236 1.6343 1.6986 0.8526 0.8881 2.1887 1.5643 1.9629 0.5435 2.0869 3.0365 2.6183 3.7586 29.0760 5.1209 41.4532 13.5319 17.1885 3.0550 2.6698 0.5678 0.4554 3.4866 3.0813 4.8782 2.0620 6.6640 11.7268 9.2654 1.9966 35.6546 3.3118 3.5917 11.4032 2.7714 1.2717 1.1760 5.0616 2.3020 0.4400 28.8669 1.4357 3.3579 0.9092 1.2122 0.1531 1.1374 8.1226 4.1994 0.6649 2.2541 1.9895 4.3688 21.3738 10.2797 7.9933 11.2573 1.2167 21.1720 19.7386 0.3657 0.8571 60.4712 89.5391 190.8223 32.9236 46.0064 36.2228 39.9630 37.6190 37.9344 50.2968 30.9008 44.9935 41.8894 11.4890 3.4377 33.4348 34.4746 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.03 -0.01 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