Gaussian 09 GINC-KIMIK2019 CBGUSER 000220851 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:16,20,8,19,6,17,18,14,15,5,9,11,7,12,13,10,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;;s1s7;s9;s2s7s9;s3s10s11;s9;s11;s8;s14;s15s17;s1;s19;s5;s5;s6;s6;s4;s8;s8;s14;s16;s16;s16;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3445.inp" -scrdir="/scratch/" chk=000220851.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 000220851 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 10 19 12 13 5 7 25 6 21 22 8 23 24 10 12 16 26 27 11 12 14 13 13 15 17 28 18 32 29 30 31 18 33 34 20 35 36 37 38 39 1.3851 1.473 1.2145 1.2171 1.4816 1.3681 1.022 1.5322 1.1148 1.1228 1.5346 1.1087 1.1095 1.3763 1.5254 1.5263 1.1083 1.1077 1.4059 1.4836 1.4008 1.469 1.508 1.3969 1.4002 1.0939 1.4015 1.0952 1.0962 1.0964 1.0961 1.3961 1.09 1.0906 1.5163 1.0997 1.1072 1.0961 1.1005 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 5 5 7 4 4 4 6 6 21 5 5 5 8 8 23 4 4 10 6 6 6 16 16 26 11 11 12 1 1 7 9 9 13 2 2 7 3 3 10 9 9 17 11 11 18 8 8 8 29 29 30 14 14 18 15 15 17 1 1 1 20 20 35 19 19 19 37 37 38 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 25 25 6 21 22 21 22 22 8 23 24 23 24 24 10 12 12 16 26 27 26 27 27 12 14 14 7 13 13 13 15 15 7 9 9 10 11 11 17 28 28 18 32 32 29 30 31 30 31 31 18 33 33 17 34 34 20 35 36 35 36 36 37 38 39 38 39 39 114.8549 123.6786 117.6546 118.6513 110.781 109.1763 109.1992 111.3001 110.6013 105.6348 112.8416 110.5338 108.5379 110.1632 109.5647 104.8773 126.951 113.314 119.723 111.5871 109.8171 110.2663 109.746 109.6441 105.6069 121.0733 120.0053 118.9214 118.3109 117.6776 123.8341 121.2261 119.7903 118.983 119.4865 123.1564 117.3565 123.8599 119.8688 116.2673 119.9517 119.4485 120.5998 120.0894 119.1629 120.7476 111.7658 111.1331 111.7721 107.2598 107.3673 107.2932 120.0174 119.783 120.1995 120.1452 119.7098 120.145 103.2679 108.9532 107.2127 113.4705 112.9167 110.5199 111.125 110.4678 112.1796 107.5941 108.1957 107.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 19 19 10 10 10 7 7 7 25 25 25 5 5 25 25 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 12 12 4 4 10 10 6 6 6 26 26 26 27 27 27 12 12 14 14 11 11 14 14 11 11 12 12 1 1 7 7 9 9 15 15 9 9 13 13 9 9 28 28 11 11 32 32 14 14 33 33 1 1 1 35 35 35 36 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 7 13 20 35 36 6 21 22 6 21 22 10 12 10 12 8 23 24 8 23 24 8 23 24 16 26 27 16 26 27 16 26 27 1 13 1 13 2 9 2 9 29 30 31 29 30 31 29 30 31 13 15 13 15 2 7 2 7 17 28 17 28 3 11 3 11 3 10 3 10 18 32 18 32 18 33 18 33 17 34 17 34 15 34 15 34 37 38 39 37 38 39 37 38 39 123.7191 -60.9345 -170.298 -49.3919 70.2378 163.4852 -73.6042 41.4354 -15.0605 107.8501 -137.1103 -0.6163 -179.3404 177.9158 -0.8082 75.5856 -48.2747 -162.7799 -46.0859 -169.9462 75.5487 -163.1884 72.9512 -41.5539 -179.8036 58.2727 -57.6974 -55.7392 -177.6628 66.367 59.1441 -62.7796 -178.7497 -7.2874 177.6746 171.3633 -3.6747 -3.5183 176.2136 177.6558 -2.6122 60.4491 -179.759 -59.9204 -177.5862 -57.7943 62.0443 -62.0147 57.7773 177.6159 0.4829 -179.804 -179.571 0.1421 -176.1766 4.1021 3.8767 -175.8446 -0.2648 179.722 179.6825 -0.3307 13.7611 -166.9715 -171.1718 8.0956 172.915 -6.3835 -6.8004 173.9011 0.0948 -179.8114 179.8144 -0.0919 0.1503 -179.8654 -179.8364 0.1479 -0.2099 179.8432 179.6949 -0.252 0.0869 -179.9664 -179.8973 0.0494 -166.9669 -47.62 71.7662 75.2461 -165.4071 -46.0208 -51.5135 67.8333 -172.7804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10911 LenP2D= 34600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00265 0.00340 0.00356 0.00418 0.00724 0.00803 0.01010 0.01201 0.01536 0.01585 0.01762 0.01864 0.01956 0.01987 0.02083 0.02091 0.02104 0.02106 0.02114 0.02126 0.02552 0.03310 0.03535 0.04135 0.04245 0.04407 0.04759 0.04826 0.05403 0.05508 0.05553 0.05563 0.05626 0.05655 0.05781 0.08265 0.08622 0.09077 0.11062 0.12121 0.12334 0.12457 0.13383 0.15493 0.15741 0.15974 0.15998 0.16000 0.16000 0.16001 0.16006 0.16009 0.16019 0.16073 0.20911 0.21828 0.21932 0.21956 0.22000 0.22203 0.22627 0.23038 0.24504 0.24821 0.24968 0.25001 0.25355 0.27326 0.28785 0.29103 0.29721 0.30368 0.30823 0.31344 0.31594 0.31856 0.32608 0.32711 0.32780 0.32799 0.32852 0.33340 0.33604 0.33763 0.33957 0.34084 0.34107 0.34136 0.34213 0.34245 0.34314 0.34365 0.34737 0.34806 0.35559 0.37014 0.38723 0.40614 0.41637 0.43901 0.43971 0.45107 0.45660 0.45811 0.47959 0.50658 0.54889 0.60420 0.75808 0.97386 RFO step: Lambda=-2.90743331D-08. 1 2 0.00094630 0.00000070 0.00000024 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.65313 2.83000 2.41365 2.42727 2.78667 2.58687 1.94674 2.91522 2.09465 2.08515 2.92518 2.09670 2.09322 2.65748 2.85055 2.91754 2.09537 2.09541 2.68573 2.80059 2.67463 2.76983 2.84500 2.66807 2.66734 2.06812 2.67181 2.06791 2.09050 2.08809 2.09083 2.67571 2.06929 2.07003 2.88344 2.09576 2.08136 2.08914 2.08559 2.08711 2.07034 2.26673 2.05629 1.96010 1.92283 1.92048 1.90861 1.91552 1.93405 1.86149 1.99701 1.91078 1.87893 1.91649 1.89895 1.85607 2.22755 1.95449 2.10113 1.96105 1.90162 1.92762 1.91559 1.90298 1.85181 2.08896 2.09985 2.09437 2.05086 2.10848 2.11938 2.11501 2.08585 2.08228 2.07187 2.13568 2.07547 2.13290 2.08568 2.06454 2.09291 2.06906 2.12121 2.09697 2.06206 2.12413 1.93773 1.94407 1.93742 1.88104 1.87889 1.88200 2.09175 2.09546 2.09597 2.09904 2.09154 2.09260 1.85396 1.88938 1.89690 1.95076 1.96561 1.90453 1.91553 1.92758 1.94451 1.88902 1.89242 1.89352 2.40061 -0.84093 -3.03285 -0.93533 1.13118 3.04163 -1.12724 0.91195 -0.11248 2.00184 -2.24215 -0.00570 -3.14088 -3.13533 0.01268 1.15757 -1.00200 -3.01268 -0.95971 -3.11929 1.15322 -3.01107 1.11254 -0.89814 3.09214 0.96544 -1.06203 -1.03454 3.12195 1.09447 0.99029 -1.13640 3.11931 -0.04499 -3.08597 3.08971 0.04873 -0.02804 3.13258 3.11945 -0.00312 1.04547 -3.14126 -1.04382 -3.11898 -1.02253 1.07491 -1.09748 0.99897 3.09641 -0.00459 -3.13532 3.13141 0.00068 -3.14035 -0.01851 0.00682 3.12866 0.00089 -3.14005 3.13688 -0.00406 0.02025 -3.10833 3.05793 -0.07065 -3.08065 0.04830 0.05010 -3.10414 -0.00119 3.13517 -3.13212 0.00424 -0.00196 -3.14090 3.13896 0.00002 0.00013 3.13919 -3.13605 0.00301 0.00146 -3.13760 3.14040 0.00134 -3.13423 -1.05293 1.05274 1.09172 -3.11016 -1.00450 -1.05970 1.02160 3.12727 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00005 -0.00003 -0.00003 0.00003 0.00006 0.00009 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00006 -0.00012 0.00004 0.00007 0.00009 -0.00002 0.00007 0.00008 -0.00016 -0.00007 0.00010 0.00003 -0.00012 0.00000 -0.00002 0.00000 0.00006 -0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00004 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0.00015 0.00015 0.00022 0.00001 -0.00007 -0.00003 -0.00011 0.00012 0.00006 0.00003 0.00010 0.00005 0.00002 0.00005 -0.00001 -0.00004 0.00006 0.00008 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00016 -0.00008 0.00003 0.00004 0.00003 -0.00003 -0.00008 0.00007 -0.00001 0.00001 0.00008 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00011 -0.00013 0.00003 -0.00002 0.00001 0.00001 -0.00010 0.00009 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00067 -0.00058 0.00033 0.00037 0.00039 0.00015 0.00024 0.00020 0.00021 0.00030 0.00025 -0.00001 0.00004 -0.00006 -0.00001 0.00012 0.00006 0.00009 0.00009 0.00003 0.00006 0.00003 -0.00002 0.00000 -0.00033 -0.00034 -0.00035 -0.00024 -0.00025 -0.00026 -0.00030 -0.00031 -0.00032 0.00016 0.00007 0.00010 0.00002 -0.00009 -0.00001 -0.00004 0.00003 0.00018 0.00019 0.00019 0.00021 0.00022 0.00022 0.00019 0.00020 0.00020 0.00012 0.00001 0.00005 -0.00006 -0.00002 -0.00010 0.00005 -0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00009 -0.00010 0.00001 0.00000 -0.00008 -0.00007 0.00003 0.00004 0.00005 0.00007 -0.00006 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00007 -0.00003 0.00001 0.00001 0.00005 0.00042 0.00040 0.00039 0.00038 0.00036 0.00034 0.00035 0.00033 0.00031 0.00007 0.00010 -0.00005 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00022 -0.00019 0.00008 0.00012 0.00012 -0.00005 -0.00001 0.00015 -0.00017 -0.00006 0.00018 0.00007 -0.00016 -0.00002 -0.00006 -0.00002 0.00012 -0.00007 -0.00005 -0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00015 -0.00016 -0.00002 -0.00008 0.00001 0.00006 -0.00008 0.00004 0.00004 -0.00007 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00006 -0.00013 0.00010 0.00008 -0.00008 0.00010 -0.00006 0.00000 -0.00005 -0.00041 -0.00070 0.00057 0.00066 0.00074 0.00099 0.00123 0.00113 0.00164 0.00188 0.00178 0.00020 0.00026 -0.00042 -0.00036 -0.00038 -0.00053 -0.00045 -0.00050 -0.00066 -0.00057 -0.00041 -0.00057 -0.00049 -0.00042 -0.00045 -0.00045 -0.00021 -0.00025 -0.00025 -0.00029 -0.00032 -0.00032 0.00017 0.00047 0.00010 0.00040 0.00008 -0.00005 0.00014 0.00001 0.00041 0.00040 0.00039 0.00045 0.00043 0.00042 0.00040 0.00039 0.00038 0.00012 0.00004 0.00002 -0.00005 -0.00040 -0.00026 -0.00031 -0.00017 0.00009 0.00011 0.00000 0.00002 -0.00016 -0.00026 -0.00045 -0.00055 0.00019 0.00028 0.00026 0.00035 -0.00003 -0.00009 -0.00010 -0.00016 -0.00006 -0.00005 -0.00008 -0.00008 0.00006 0.00010 0.00012 0.00016 -0.00002 -0.00006 -0.00002 -0.00006 0.00053 0.00046 0.00041 0.00048 0.00040 0.00036 0.00039 0.00032 0.00027 2.65320 2.83010 2.41360 2.42725 2.78664 2.58683 1.94671 2.91517 2.09460 2.08521 2.92516 2.09670 2.09324 2.65747 2.85063 2.91754 2.09537 2.09541 2.68577 2.80063 2.67465 2.76988 2.84504 2.66806 2.66734 2.06812 2.67181 2.06791 2.09050 2.08810 2.09084 2.67573 2.06929 2.07003 2.88342 2.09573 2.08137 2.08914 2.08562 2.08712 2.07012 2.26654 2.05637 1.96022 1.92295 1.92043 1.90860 1.91567 1.93388 1.86143 1.99719 1.91084 1.87877 1.91647 1.89889 1.85605 2.22766 1.95443 2.10108 1.96102 1.90165 1.92767 1.91562 1.90295 1.85177 2.08897 2.09983 2.09437 2.05101 2.10832 2.11936 2.11493 2.08586 2.08234 2.07179 2.13572 2.07552 2.13282 2.08569 2.06460 2.09291 2.06906 2.12122 2.09697 2.06207 2.12413 1.93774 1.94409 1.93745 1.88102 1.87889 1.88196 2.09175 2.09548 2.09595 2.09904 2.09155 2.09259 1.85398 1.88939 1.89683 1.95082 1.96549 1.90464 1.91561 1.92750 1.94462 1.88896 1.89242 1.89347 2.40020 -0.84163 -3.03228 -0.93467 1.13193 3.04262 -1.12600 0.91308 -0.11084 2.00372 -2.24038 -0.00550 -3.14062 -3.13575 0.01232 1.15719 -1.00254 -3.01314 -0.96021 -3.11994 1.15264 -3.01148 1.11197 -0.89863 3.09172 0.96499 -1.06249 -1.03475 3.12170 1.09422 0.99001 -1.13673 3.11898 -0.04482 -3.08550 3.08981 0.04913 -0.02795 3.13253 3.11959 -0.00312 1.04589 -3.14087 -1.04344 -3.11854 -1.02210 1.07533 -1.09708 0.99936 3.09679 -0.00447 -3.13528 3.13144 0.00063 -3.14075 -0.01877 0.00651 3.12849 0.00099 -3.13993 3.13688 -0.00404 0.02009 -3.10859 3.05748 -0.07120 -3.08046 0.04857 0.05036 -3.10379 -0.00122 3.13509 -3.13222 0.00408 -0.00201 -3.14095 3.13888 -0.00006 0.00019 3.13928 -3.13592 0.00317 0.00144 -3.13766 3.14037 0.00128 -3.13370 -1.05247 1.05315 1.09220 -3.10975 -1.00414 -1.05931 1.02192 3.12754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004432 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.650289e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 10 19 12 13 5 7 25 6 21 22 8 23 24 10 12 16 26 27 11 12 14 13 13 15 17 28 18 32 29 30 31 18 33 34 20 35 36 37 38 39 1.404 1.4976 1.2772 1.2845 1.4746 1.3689 1.0302 1.5427 1.1084 1.1034 1.5479 1.1095 1.1077 1.4063 1.5084 1.5439 1.1088 1.1088 1.4212 1.482 1.4154 1.4657 1.5055 1.4119 1.4115 1.0944 1.4139 1.0943 1.1062 1.105 1.1064 1.4159 1.095 1.0954 1.5258 1.109 1.1014 1.1055 1.1036 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 5 5 7 4 4 4 6 6 21 5 5 5 8 8 23 4 4 10 6 6 6 16 16 26 11 11 12 1 1 7 9 9 13 2 2 7 3 3 10 9 9 17 11 11 18 8 8 8 29 29 30 14 14 18 15 15 17 1 1 1 20 20 35 19 19 19 37 37 38 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 25 25 6 21 22 21 22 22 8 23 24 23 24 24 10 12 12 16 26 27 26 27 27 12 14 14 7 13 13 13 15 15 7 9 9 10 11 11 17 28 28 18 32 32 29 30 31 30 31 31 18 33 33 17 34 34 20 35 36 35 36 36 37 38 39 38 39 39 118.6218 129.8743 117.8167 112.3057 110.1698 110.0354 109.355 109.7511 110.8127 106.6555 114.4203 109.4794 107.6547 109.807 108.8018 106.345 127.6292 111.9842 120.3856 112.36 108.9547 110.4448 109.7551 109.0327 106.1007 119.6886 120.3123 119.9984 117.5059 120.8069 121.4315 121.181 119.5103 119.3058 118.7095 122.3652 118.9159 122.206 119.5005 118.2893 119.915 118.5485 121.5365 120.1477 118.1476 121.7039 111.0239 111.387 111.0058 107.7759 107.6526 107.8304 119.8484 120.061 120.0904 120.2661 119.8367 119.897 106.2242 108.2536 108.6844 111.7701 112.6213 109.1217 109.7517 110.4424 111.4123 108.2328 108.4278 108.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 19 19 10 10 10 7 7 7 25 25 25 5 5 25 25 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 12 12 4 4 10 10 6 6 6 26 26 26 27 27 27 12 12 14 14 11 11 14 14 11 11 12 12 1 1 7 7 9 9 15 15 9 9 13 13 9 9 28 28 11 11 32 32 14 14 33 33 1 1 1 35 35 35 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 7 13 20 35 36 6 21 22 6 21 22 10 12 10 12 8 23 24 8 23 24 8 23 24 16 26 27 16 26 27 16 26 27 1 13 1 13 2 9 2 9 29 30 31 29 30 31 29 30 31 13 15 13 15 2 7 2 7 17 28 17 28 3 11 3 11 3 10 3 10 18 32 18 32 18 33 18 33 17 34 17 34 15 34 15 34 37 38 39 37 38 39 37 38 137.545 -48.1818 -173.7696 -53.5904 64.812 174.2724 -64.5859 52.2511 -6.4446 114.6971 -128.466 -0.3265 -179.9589 -179.6411 0.7265 66.3239 -57.4105 -172.6141 -54.9875 -178.7219 66.0745 -172.5215 63.7441 -51.4596 177.1665 55.3156 -60.8501 -59.2748 178.8743 62.7085 56.7397 -65.1112 178.723 -2.5777 -176.813 177.0271 2.7919 -1.6063 179.4837 178.7312 -0.1788 59.9013 -179.9811 -59.8066 -178.7045 -58.5868 61.5876 -62.881 57.2367 177.4111 -0.2631 -179.6407 179.4167 0.0392 -179.9286 -1.0604 0.3906 179.2588 0.0512 -179.9114 179.7301 -0.2325 1.1603 -178.0943 175.2065 -4.0481 -176.5082 2.7671 2.8706 -177.8541 -0.0682 179.6321 -179.4575 0.2428 -0.1122 -179.9604 179.8492 0.0011 0.0073 179.8621 -179.6822 0.1727 0.0835 -179.7713 179.9316 0.0768 -179.5782 -60.3283 60.3173 62.5511 -178.199 -57.5533 -60.7163 58.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.881416 6.792185 7.682274 9.480425 9.216930 9.265873 8.498494 7.144760 10.517957 9.547528 2.548549 2.545228 0.000000 2.663175 7.396520 4.446282 5.162857 4.456499 5.692987 5.014646 6.813503 6.933437 4.027739 6.225108 6.445526 4.735377 8.343233 7.147282 8.062664 9.048419 8.518918 2.173150 1.103647 4.122107 3.733635 6.244100 5.534621 6.181606 6.572252 7.230501 8.979638 8.505492 8.891073 7.967608 6.915243 10.140516 9.293315 3.107087 2.541157 1.789892 0.000000 2.677911 6.930021 5.040280 4.527098 3.615682 4.742521 4.665259 5.589872 6.859757 3.983988 6.391218 6.141225 5.003492 8.257876 7.474914 6.840345 9.118949 8.772626 2.185978 1.104452 2.916177 3.270940 5.544767 4.553773 5.489904 5.139766 6.079669 8.763194 7.457364 7.556135 6.722383 7.416092 10.188706 9.636299 2.541463 3.117145 1.792746 1.791931 0.000000 0.4522732 0.2109574 0.1468463 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10872 LenP2D= 34335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.948891341880 -899.991161047274 -0.042269705394 -899.598135989307 0.393025057968 -900.109659241210 -0.511523251903 -900.213665284686 -0.104006043476 -900.268158443191 -0.054493158505 -900.338104996212 -0.069946553021 -900.340492102536 -0.002387106324 -900.341630703375 -0.001138600839 -900.341888295664 -0.000257592289 -900.341914464273 -0.000026168609 -900.341917517135 -0.000003052862 -900.341706594798 0.000210922337 -900.341704772242 0.000001822556 -900.341707016565 -0.000002244323 -900.341706967970 0.000000048595 -900.341707169100 -0.000000201130 -900.341707173419 -0.000000004319 -900.341707173694 -0.000000000275 -900.341707173779 -0.000000000085 -900.341707173790 -0.000000000011 -900.341707174 21 8.968626442723e+02 -5.149739264791e+03 1.827508448682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82421624e-01 -3.25506084e-01 2.38905969e-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 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000140305 0.005036289 -0.002219205 -0.024670980 -0.077079284 0.008815985 0.022611147 0.083171930 -0.001032212 -0.006040156 0.014137872 -0.004880440 0.000759382 0.007188225 -0.012540128 -0.001677566 0.003811440 0.001068919 0.005496186 -0.028580865 0.002091935 -0.000125490 -0.000941747 0.001846265 -0.004755453 -0.004393108 -0.000324141 0.011009055 0.007666155 -0.005201679 -0.007435740 0.006244305 0.000656372 0.013505618 0.076211289 -0.008399641 -0.017517900 -0.084015660 0.001247149 0.000605055 -0.011381771 0.000770320 0.006430811 0.010807702 -0.000134699 -0.003714852 -0.004707951 0.003613029 0.004491487 -0.011988951 0.000769833 0.009625902 0.007342193 -0.000658144 0.000128332 0.013057434 -0.009685286 -0.003835770 0.007828128 0.001801451 -0.002763419 -0.002100369 -0.001942805 -0.002218613 -0.012372192 0.009495684 0.002342678 -0.000335238 0.000350294 0.000028115 0.000065852 0.002393112 0.005882932 -0.002676276 0.001684164 0.000381747 0.001203433 -0.000721133 0.000718450 -0.001244428 0.000264594 -0.001457602 -0.000030822 0.000121001 0.002478982 -0.003802873 -0.004799346 -0.002846671 -0.003426773 0.004342705 -0.003970728 0.004863213 -0.002386458 -0.001838980 -0.000109677 0.000242202 0.002626035 -0.002391609 0.000108475 0.003255965 0.000569715 -0.000260132 -0.000628177 0.000005421 0.005830829 -0.004316461 0.000446209 0.004136023 -0.000933070 0.005164951 0.003378474 0.003125111 0.000598346 -0.002065539 -0.004615059 -0.003840507 0.002222172 0.084015660 0.016235991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.363635168537 -900.363643738637 -0.000008570099 -900.363643142413 0.000000596224 -900.363643691947 -0.000000549534 -900.363643792856 -0.000000100909 -900.363643807511 -0.000000014654 -900.363643809010 -0.000000001499 -900.363643809039 -0.000000000029 -900.363643809059 -0.000000000020 -900.363643809 9 8.959056587052e+02 -5.109107049044e+03 1.807798633865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781972 -18.771271 -18.744920 -14.032700 -10.004693 -9.983432 -9.968721 -9.964205 -9.941683 -9.936739 -9.932508 -9.931174 -9.924731 -9.923107 -9.922181 -9.917485 -9.905073 -9.901421 -9.888972 -9.888153 -0.967098 -0.959097 -0.928664 -0.868356 -0.800340 -0.748174 -0.723752 -0.700779 -0.696430 -0.680106 -0.654351 -0.618540 -0.589047 -0.583924 -0.559742 -0.549304 -0.531745 -0.523121 -0.493775 -0.483019 -0.462685 -0.443168 -0.429993 -0.425769 -0.416738 -0.409798 -0.407410 -0.394655 -0.391439 -0.389714 -0.378673 -0.372166 -0.366456 -0.355888 -0.350649 -0.343494 -0.341830 -0.336085 -0.328931 -0.326729 -0.318567 -0.312231 -0.306854 -0.302175 -0.291525 -0.289594 -0.277618 -0.247183 -0.245888 -0.239056 -0.228804 -0.198802 -0.175481 -0.134853 -0.070045 -0.040516 -0.001306 0.041276 0.050029 0.071712 0.074755 0.091186 0.098341 0.098577 0.111557 0.115712 0.119829 0.123701 0.129119 0.131573 0.141106 0.144047 0.150746 0.152247 0.157765 0.162525 0.172263 0.173680 0.176624 0.183294 0.189405 0.191132 0.197198 0.199976 0.207615 0.211971 0.214496 0.220569 0.230030 0.236703 0.241611 0.246738 0.257656 0.259747 0.265891 0.271835 0.275307 0.277227 0.282922 0.286712 0.293198 0.295557 0.300390 0.312044 0.313150 0.318995 0.322108 0.326932 0.341676 0.348145 0.352105 0.354099 0.356952 0.361190 0.368138 0.371047 0.375071 0.385668 0.388986 0.395828 0.408101 0.416203 0.419824 0.432377 0.433878 0.443044 0.450233 0.461661 0.465493 0.480624 0.486538 0.500758 0.509010 0.515715 0.530039 0.542697 0.554454 0.566178 0.567698 0.596185 0.612391 0.623922 0.632361 0.646196 0.659467 0.697729 0.705357 0.734009 0.751859 0.769884 0.781839 0.798486 0.832616 0.844567 0.852192 0.861905 0.872130 0.880904 0.893711 0.922558 0.932229 0.940927 0.958152 0.962197 0.969459 0.977889 0.995083 1.002720 1.021683 1.035565 1.042203 1.059536 1.077220 1.081976 1.086401 1.095676 1.106064 1.110424 1.123267 1.140763 1.143900 1.163875 1.164945 1.188525 1.196324 1.220702 1.231699 1.251070 1.260223 1.300167 1.312789 1.332595 1.419483 1.467755 1.517161 1.673008 1.723287 1.794937 22.240537 22.458197 22.493372 22.510683 22.555056 22.569027 22.578912 22.600528 22.630768 22.632899 22.640694 22.660444 22.687841 22.707017 22.738231 22.780314 31.527743 41.530351 41.561192 41.584524 29.116867 29.117169 29.117348 22.045368 15.954226 15.954641 15.953785 15.954914 15.959636 15.958634 15.951769 15.952094 15.955720 15.955577 15.954176 15.953881 15.957604 15.959008 15.956561 15.957722 2.503967 2.492248 2.659036 1.990017 1.551433 1.556138 1.459205 1.618708 1.659003 1.538720 1.597330 1.819793 1.473185 1.563516 1.531006 1.550478 1.348041 1.490868 1.369074 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13232 0.85940 0.93957 0.91824 1.19650 1.03028 1.20109 0.38346 0.21646 0.41703 1.13254 0.85915 0.97357 0.87901 1.29535 1.08578 0.98165 0.41039 0.24397 0.36765 1.13254 0.85916 0.97295 0.87821 1.30579 1.07309 0.98183 0.42019 0.24881 0.37073 1.15910 0.83116 0.81841 0.74653 0.95431 1.00441 1.15464 0.08091 0.18774 0.45440 1.17432 0.81423 0.73399 0.62979 0.78065 0.89326 0.95859 0.04345 0.08728 0.21162 1.17429 0.81421 0.72213 0.63796 0.88748 0.88467 0.88829 0.13684 0.12649 0.14486 1.17435 0.81386 0.75946 0.37226 0.84948 0.93368 0.79911 -0.03214 -0.02280 0.20753 1.17430 0.81432 0.72499 0.60104 0.88416 0.88850 0.87902 0.12532 0.11786 0.13688 1.17431 0.81375 0.75140 0.47344 0.90140 0.92832 0.79385 -0.13309 -0.30230 0.22646 1.17433 0.81392 0.75700 0.33310 0.85623 0.83313 0.87186 0.09265 -0.04884 0.23707 1.17436 0.81371 0.75365 0.49845 0.92515 0.91050 0.76665 -0.06491 -0.32328 0.21482 1.17456 0.81364 0.78518 0.40487 0.93536 0.85800 0.69297 0.21996 0.13803 0.19431 1.17451 0.81372 0.78003 0.37248 0.91708 0.86355 0.72496 0.19461 0.04280 0.20396 1.17439 0.81398 0.75594 0.55843 0.92089 0.95617 0.73163 0.05889 0.19709 0.21706 1.17438 0.81398 0.75497 0.56218 0.91265 0.96470 0.73479 0.05777 0.19219 0.21756 1.17426 0.81437 0.72485 0.68584 0.88139 0.90162 0.91799 0.16221 0.19281 0.22581 1.17442 0.81413 0.75580 0.53577 0.92701 0.92886 0.74754 0.05787 0.05136 0.24128 1.17443 0.81412 0.75788 0.53854 0.94565 0.91480 0.73554 0.15301 -0.04483 0.23864 1.17445 0.81419 0.74950 0.61368 0.96047 0.75111 0.85794 0.11014 0.06660 0.13167 1.17423 0.81435 0.72631 0.68481 0.88318 0.90576 0.92813 0.15054 0.18335 0.22842 0.51297 0.27560 0.51219 0.23456 0.51145 0.27982 0.51195 0.28361 0.48200 0.17621 0.51338 0.28640 0.51530 0.28328 0.51113 0.19868 0.51041 0.27678 0.51086 0.26827 0.51056 0.28114 0.50944 0.19542 0.51517 0.24614 0.51517 0.24683 0.51545 0.29129 0.50885 0.22252 0.50726 0.28055 0.50829 0.25885 0.51023 0.27501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294348 -0.229066 -0.243279 -0.391616 -0.327163 -0.417224 0.145214 -0.346383 0.372460 0.079538 0.330893 -0.216888 -0.087724 -0.384476 -0.385162 -0.681170 -0.234031 -0.227778 -0.229736 -0.679064 0.211430 0.253253 0.208726 0.204435 0.341794 0.200216 0.201423 0.290198 0.212815 0.220870 0.208309 0.295132 0.238694 0.238001 0.193261 0.268630 0.212193 0.232862 0.214759 0.00000 -7.26150941e-01 -2.56877290e-01 4.64505727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8457 -0.6529 1.1807 2.2862 -95.6727 -121.8763 -120.5343 -8.3750 1.4455 3.6142 17.0217 -9.1819 -7.8399 -8.3750 1.4455 3.6142 119.0839 14.6937 -18.6163 11.1048 -30.9547 2.1992 13.7478 2.2737 7.2353 -3.4234 -5979.7268 -2928.9181 -240.2499 -215.4111 8.0693 -274.1995 49.5871 -51.1526 21.5105 -1537.6245 -1185.0284 -533.0907 -5.4477 -9.7504 -34.6935 0 -900.3636438 7.196E-9 1.209E-5 12.6552489,-6.8265035,-5.8287453,-6.2266393,1.0746616,2.6870989 C01 [X(C16H19N1O3)] -0.7261509 -0.2568773 0.4645057 @ -0.000014592 0.000010862 -0.000038957 -0.000004937 0.000031350 -0.000005411 -0.000015025 0.000002423 -0.000005939 0.000017614 -0.000030512 -0.000001054 -0.000004690 -0.000008432 0.000015538 0.000020045 -0.000008693 0.000008370 -0.000031541 0.000033676 -0.000001532 -0.000003347 0.000003449 -0.000006791 0.000000340 0.000007153 0.000001133 -0.000014000 -0.000035578 0.000023745 0.000024930 0.000011432 -0.000004280 -0.000001241 -0.000038709 0.000013872 0.000013031 0.000013708 -0.000012353 0.000005612 -0.000002127 0.000001129 -0.000004093 0.000011407 0.000000894 0.000008708 -0.000003188 0.000000968 0.000001566 -0.000001746 -0.000001518 0.000006858 0.000013566 -0.000004668 0.000000125 0.000012789 0.000038344 0.000007920 -0.000007412 0.000012340 0.000008634 0.000000617 -0.000008564 -0.000003490 -0.000004997 -0.000007638 -0.000000961 -0.000004881 0.000004025 -0.000001489 0.000000368 0.000005930 -0.000000056 0.000006289 -0.000005455 0.000006953 -0.000007493 0.000005814 0.000001509 -0.000009976 0.000004126 0.000004407 0.000005240 -0.000002174 0.000005108 -0.000011622 0.000003479 0.000000888 -0.000009500 0.000008204 -0.000000602 -0.000007536 0.000003154 -0.000001018 0.000005993 -0.000006988 0.000006399 0.000008056 -0.000001165 0.000002708 0.000009459 -0.000000711 -0.000005461 -0.000001306 -0.000008038 -0.000010231 0.000005021 -0.000013184 -0.000009459 0.000004320 -0.000004064 -0.000006560 -0.000001213 -0.000008247 -0.000010560 -0.000002258 -0.000002331 254.17609999999985 AuxInfo=1/0/N:16,20,8,19,6,17,18,14,15,5,9,11,7,12,13,10,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;;s1s7;s9;s2s7s9;s3s10s11;s9;s11;s8;s14;s15s17;s1;s19;s5;s5;s6;s6;s4;s8;s8;s14;s16;s16;s16;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000220851 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:16,20,8,19,6,17,18,14,15,5,9,11,7,12,13,10,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;;s1s7;s9;s2s7s9;s3s10s11;s9;s11;s8;s14;s15s17;s1;s19;s5;s5;s6;s6;s4;s8;s8;s14;s16;s16;s16;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22720.inp" -scrdir="/scratch/" chk=000220851-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 000220851 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000054 0.096888 0.027504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.0390866260 238 556 238 73 73 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:16,20,8,19,6,17,18,14,15,5,9,11,7,12,13,10,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;;s1s7;s9;s2s7s9;s3s10s11;s9;s11;s8;s14;s15s17;s1;s19;s5;s5;s6;s6;s4;s8;s8;s14;s16;s16;s16;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801902 0.000000 2.871907 5.494049 0.000000 2.895437 2.638879 4.890582 0.000000 2.872976 4.082630 5.487871 1.474641 0.000000 4.402622 4.628081 6.999383 2.474502 1.542669 0.000000 2.402595 2.399538 3.679068 1.368911 2.576202 3.813982 0.000000 5.350053 4.689125 7.788197 3.094779 2.598158 1.547937 4.403443 0.000000 4.340262 2.419567 3.701454 3.752501 5.124876 6.199559 2.575586 6.539179 0.000000 1.403976 3.670355 2.409356 2.490428 3.172969 4.648465 1.406278 5.402278 2.937563 0.000000 3.847997 3.686077 2.412649 4.274906 5.429471 6.728144 2.916652 7.240433 1.421228 2.550791 0.000000 3.797339 1.277247 4.217645 2.386491 3.833009 4.774217 1.508446 5.088647 1.482011 2.529625 2.510510 0.000000 2.495470 4.210989 1.284455 3.806002 4.632477 6.085242 2.505149 6.781473 2.549913 1.465734 1.505511 2.934721 0.000000 5.755468 2.877146 4.871977 4.895868 6.336286 7.251588 3.873407 7.435153 1.415355 4.352799 2.460411 2.509393 3.846661 0.000000 5.011125 4.864503 2.831967 5.686533 6.825369 8.138930 4.328202 8.635712 2.447473 3.836246 1.411881 3.802324 2.518097 2.831050 0.000000 6.801055 5.832103 9.287064 4.510243 3.963309 2.568666 5.847069 1.543896 7.886009 6.890053 8.678951 6.414564 8.270847 8.673143 10.072038 0.000000 6.587460 4.287333 5.089568 6.166721 7.565595 8.576215 5.022516 8.799526 2.447075 5.209399 2.836602 3.803375 4.341983 1.411495 2.453946 10.067331 0.000000 6.273481 5.104294 4.245144 6.494894 7.773269 8.963524 5.202415 9.329888 2.822071 4.999621 2.448982 4.304069 3.821188 2.446749 1.413859 10.697118 1.415927 0.000000 1.497571 6.006283 2.913693 4.182020 3.991407 5.478736 3.657992 6.285994 5.260669 2.495640 4.504770 4.945285 3.058520 6.645522 5.429407 7.744748 7.300386 6.776601 0.000000 2.418225 7.082876 4.285826 4.875178 4.212018 5.505429 4.712975 6.423440 6.638469 3.741202 5.960790 6.138669 4.493359 8.044217 6.909472 7.743164 8.766543 8.266302 1.525850 0.000000 2.765682 4.636359 5.443466 2.126784 1.108443 2.182700 2.951778 2.815479 5.457385 3.270716 5.618982 4.274866 4.702242 6.710757 6.974117 4.240751 7.878566 7.990069 3.509975 3.641607 0.000000 2.512237 4.661565 5.210046 2.114383 1.103411 2.192481 2.869776 3.544304 5.383295 3.111829 5.489688 4.234345 4.520865 6.663374 6.836643 4.753635 7.809007 7.881269 3.694002 3.741176 1.774054 0.000000 4.856243 4.473602 7.279877 2.704122 2.180005 1.109527 3.997332 2.188859 6.190360 4.950854 6.826771 4.759571 6.314710 7.144412 8.220939 2.812765 8.486727 8.958780 6.102130 6.202141 3.097725 2.552476 0.000000 4.777370 5.711119 7.542811 3.409707 2.154826 1.107686 4.674781 2.174467 7.155445 5.299388 7.558663 5.771318 6.758947 8.269207 8.958635 2.776215 9.564769 9.868368 5.699880 5.422381 2.527085 2.444832 1.774754 0.000000 3.908465 2.086719 5.676498 1.030173 2.157224 2.547851 2.001415 2.818201 3.846855 3.335918 4.672153 2.366982 4.500171 4.757963 6.054203 4.090824 6.121466 6.667319 5.182979 5.890157 2.856614 2.912272 2.548426 3.627787 0.000000 5.270751 5.179056 7.737470 3.442595 2.806751 2.177297 4.620849 1.108820 6.795661 5.442661 7.371544 5.423335 6.812565 7.753377 8.741710 2.184112 9.065315 9.502621 5.968751 6.038964 2.568511 3.784709 3.097653 2.530691 3.380946 0.000000 5.400306 3.811358 7.542696 2.801339 2.872516 2.196530 3.992537 1.108843 5.823093 5.164167 6.676453 4.382890 6.432631 6.586134 8.040910 2.174788 7.966653 8.606916 6.409744 6.797812 3.174989 3.901296 2.552719 3.100305 2.231458 1.772276 0.000000 6.340810 2.543286 5.826621 4.972648 6.446935 7.152400 4.197733 7.189170 2.163670 4.964059 3.441101 2.698643 4.711990 1.094403 3.925135 8.300054 2.192251 3.449357 7.335595 8.668834 6.894222 6.883513 6.965179 8.220262 4.607531 7.593422 6.251240 0.000000 7.148424 5.741473 9.546568 4.680695 4.293043 2.834090 6.009961 2.198375 7.916910 7.141912 8.797570 6.441026 8.485799 8.617803 10.180402 1.106246 10.026333 10.732191 8.240381 8.294716 4.811909 4.975397 2.625663 3.134509 4.127039 3.109934 2.545419 8.168809 0.000000 7.542014 6.203640 9.925524 5.186813 4.790605 3.533208 6.457150 2.201995 8.322512 7.543009 9.186232 6.884450 8.875265 9.006710 10.550025 1.104969 10.394604 11.095365 8.411631 8.473384 4.933851 5.679559 3.827340 3.795090 4.677799 2.533438 2.513758 8.559554 1.786366 0.000000 7.065853 6.740034 9.716690 5.104578 4.263311 2.833143 6.458964 2.198280 8.671468 7.360673 9.350894 7.203338 8.792499 9.552988 10.757474 1.106421 10.933393 11.477505 7.914065 7.696304 4.444013 4.901967 3.176905 2.585733 4.859095 2.547686 3.102991 9.248823 1.786134 1.787127 0.000000 5.101148 5.809940 2.469515 6.291520 7.280406 8.683294 4.924561 9.269845 3.428536 4.142527 2.156059 4.664900 2.687635 3.925061 1.094293 10.743487 3.455919 2.196054 5.273481 6.715922 7.345616 7.180082 8.823904 9.416215 6.789471 9.306538 8.765795 5.018916 10.901350 11.261610 11.355988 0.000000 7.664609 4.956530 6.160503 7.070367 8.502575 9.424529 6.000450 9.562778 3.440260 6.278361 3.931617 4.684312 5.436966 2.177121 3.445581 10.759731 1.095021 2.181428 8.387252 9.854782 8.842204 8.787544 9.283843 10.445064 6.917611 9.863457 8.667202 2.532477 10.669144 11.025499 11.675018 4.364257 0.000000 7.183946 6.179522 4.897551 7.575090 8.830192 10.044972 6.267849 10.417926 3.917478 5.969798 3.439719 5.399470 4.694076 3.438751 2.177159 11.789878 2.179671 1.095410 7.569513 9.057582 9.019727 8.902807 10.041055 10.936134 7.762400 10.570060 9.693783 4.358012 11.825830 12.178174 12.568759 2.534016 2.510934 0.000000 2.124405 5.887122 3.257701 4.230801 4.145643 5.587844 3.710269 6.132010 5.186138 2.724881 4.516785 4.879581 3.248561 6.510887 5.428879 7.623763 7.170156 6.702494 1.109028 2.193943 3.467839 4.138061 6.321249 5.884317 5.153674 5.675888 6.181048 7.167643 8.215091 8.164144 7.850624 5.339581 8.227740 7.497959 0.000000 2.124296 6.446538 2.240392 4.922481 4.912185 6.429396 4.158800 7.280367 5.297933 2.806821 4.291408 5.274118 2.832738 6.632524 4.977306 8.752130 7.091709 6.376040 1.101409 2.198671 4.544424 4.527459 6.958102 6.685973 5.902261 7.014228 7.332253 7.445259 9.192396 9.428281 8.953984 4.624928 8.179154 7.058995 1.800920 0.000000 3.393373 8.009174 4.780739 5.878046 5.223655 6.475888 5.658584 7.291371 7.423405 4.616997 6.639049 7.032321 5.179062 8.805354 7.456961 8.593192 9.433085 8.830778 2.165765 1.105525 4.538534 4.817748 7.232922 6.338131 6.881416 6.792186 7.682274 9.480426 9.216930 9.265873 8.498494 7.144760 10.517958 9.547528 2.548549 2.545227 0.000000 2.663175 7.396520 4.446282 5.162858 4.456500 5.692988 5.014646 6.813504 6.933437 4.027739 6.225108 6.445526 4.735377 8.343233 7.147282 8.062664 9.048419 8.518919 2.173151 1.103647 4.122108 3.733636 6.244100 5.534621 6.181607 6.572252 7.230501 8.979639 8.505492 8.891073 7.967608 6.915242 10.140516 9.293315 3.107088 2.541156 1.789893 0.000000 2.677911 6.930021 5.040281 4.527099 3.615683 4.742521 4.665258 5.589873 6.859757 3.983987 6.391218 6.141225 5.003492 8.257876 7.474914 6.840344 9.118949 8.772626 2.185978 1.104451 2.916177 3.270940 5.544767 4.553773 5.489904 5.139766 6.079669 8.763195 7.457364 7.556135 6.722383 7.416091 10.188706 9.636299 2.541463 3.117144 1.792746 1.791931 0.000000 C16H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:16,20,8,19,6,17,18,14,15,5,9,11,7,12,13,10,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39OO1O1NCCC3CC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;;s1s7;s9;s2s7s9;s3s10s11;s9;s11;s8;s14;s15s17;s1;s19;s5;s5;s6;s6;s4;s8;s8;s14;s16;s16;s16;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4522732 0.2109574 0.1468463 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= 12561 NPrTT= 64023 LenC2= 10872 LenP2D= 34335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.974285298087 -899.993555245163 -0.019269947076 -899.555523229370 0.438032015793 -900.038855988111 -0.483332758741 -900.252477434992 -0.213621446881 -900.323721000222 -0.071243565229 -900.355907306176 -0.032186305954 -900.362478375586 -0.006571069410 -900.363124677410 -0.000646301824 -900.363358842259 -0.000234164849 -900.363375101144 -0.000016258885 -900.363380990607 -0.000005889463 -900.363383505285 -0.000002514678 -900.363556859576 -0.000173354290 -900.363557193571 -0.000000333996 -900.363556438263 0.000000755309 -900.363557165728 -0.000000727466 -900.363557408535 -0.000000242806 -900.363557411595 -0.000000003060 -900.363557412386 -0.000000000791 -900.363557412446 -0.000000000060 -900.363557412452 -0.000000000005 -900.363557412 22 8.959062006507e+02 -5.109108223601e+03 1.807799378912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296841. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.28D+03 2.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 4.94D+02 3.15D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.54D+00 1.06D-01. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.40D-04 1.97D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.83D-08 2.29D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.46D-11 2.33D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.08D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.134 -2.013 242.372 6.668 -0.735 103.340 609.292 161.473 694.165 17.907 -7.099 167.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3231.200S Tue Dec 5 09:38:59 2017 -18.78197 -18.77127 -18.74491 -14.03269 -10.00468 -9.98342 -9.96870 -9.96418 -9.94168 -9.93673 -9.93250 -9.93116 -9.92472 -9.92310 -9.92217 -9.91748 -9.90507 -9.90141 -9.88897 -9.88815 -0.96709 -0.95909 -0.92866 -0.86835 -0.80034 -0.74817 -0.72375 -0.70077 -0.69643 -0.68010 -0.65434 -0.61854 -0.58904 -0.58392 -0.55974 -0.54930 -0.53174 -0.52312 -0.49377 -0.48301 -0.46268 -0.44316 -0.42999 -0.42576 -0.41673 -0.40979 -0.40740 -0.39465 -0.39143 -0.38971 -0.37866 -0.37216 -0.36645 -0.35588 -0.35064 -0.34349 -0.34183 -0.33608 -0.32893 -0.32672 -0.31856 -0.31223 -0.30685 -0.30217 -0.29152 -0.28959 -0.27761 -0.24718 -0.24589 -0.23905 -0.22880 -0.19880 -0.17547 -0.13485 -0.07004 -0.04051 -0.00130 0.04129 0.05004 0.07171 0.07476 0.09119 0.09835 0.09859 0.11157 0.11572 0.11984 0.12371 0.12913 0.13159 0.14111 0.14405 0.15075 0.15225 0.15777 0.16253 0.17227 0.17369 0.17663 0.18330 0.18941 0.19115 0.19721 0.19999 0.20762 0.21197 0.21451 0.22058 0.23006 0.23672 0.24167 0.24679 0.25768 0.25979 0.26590 0.27186 0.27533 0.27723 0.28295 0.28672 0.29320 0.29558 0.30040 0.31206 0.31315 0.31903 0.32212 0.32694 0.34168 0.34815 0.35211 0.35412 0.35696 0.36120 0.36816 0.37108 0.37515 0.38572 0.38897 0.39585 0.40812 0.41621 0.41984 0.43238 0.43390 0.44306 0.45027 0.46167 0.46552 0.48064 0.48655 0.50076 0.50903 0.51570 0.53004 0.54271 0.55448 0.56617 0.56771 0.59617 0.61242 0.62394 0.63233 0.64620 0.65948 0.69773 0.70535 0.73401 0.75186 0.76990 0.78185 0.79850 0.83260 0.84457 0.85220 0.86191 0.87213 0.88092 0.89373 0.92256 0.93224 0.94093 0.95815 0.96219 0.96947 0.97790 0.99516 1.00276 1.02168 1.03556 1.04221 1.05954 1.07722 1.08197 1.08641 1.09570 1.10611 1.11044 1.12326 1.14078 1.14391 1.16388 1.16497 1.18853 1.19634 1.22072 1.23170 1.25106 1.26024 1.30019 1.31281 1.33260 1.41948 1.46776 1.51716 1.67300 1.72327 1.79493 22.24055 22.45821 22.49338 22.51069 22.55507 22.56904 22.57892 22.60054 22.63077 22.63291 22.64070 22.66045 22.68785 22.70703 22.73825 22.78033 31.52776 41.53035 41.56120 41.58453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294400 -0.229063 -0.243294 -0.391603 -0.327135 -0.417244 0.145343 -0.346475 0.372543 0.079536 0.330984 -0.216916 -0.087831 -0.384466 -0.385161 -0.681054 -0.234003 -0.227854 -0.229608 -0.679170 0.211413 0.253264 0.208715 0.204429 0.341771 0.200221 0.201431 0.290193 0.212793 0.220858 0.208289 0.295105 0.238676 0.238015 0.193224 0.268605 0.212206 0.232883 0.214780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.294400 -0.229063 -0.243294 -0.049832 0.137542 -0.004100 0.145343 0.055178 0.372543 0.079536 0.330984 -0.216916 -0.087831 -0.094274 -0.090056 -0.039114 0.004673 0.010161 0.232221 -0.019301 0.00000 -7.38909572e-01 -2.02307274e-01 4.71017607e-01 2.96134036e+02 -2.01254227e+00 2.42371714e+02 6.66782121e+00 -7.35201430e-01 1.03339866e+02 -12.0171 -6.6372 0.0003 0.0004 0.0005 2.8232 6.8705 33.2442 43.8031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8373 33.1062 43.7516 51.8413 58.8087 76.2875 81.9539 124.6571 133.6123 137.1236 177.7335 183.0325 218.9061 240.9844 245.1977 251.0362 268.0603 281.3742 305.9837 337.6072 356.5821 389.1880 421.5268 427.9177 443.8459 462.3165 483.0321 539.8181 577.1599 643.6320 657.9701 674.5919 692.0613 710.0478 717.7768 740.6437 794.3823 799.2199 810.2361 819.5812 835.3078 841.1046 881.6914 924.6395 938.2236 949.8092 989.3212 997.6888 1009.1195 1012.8270 1032.7511 1043.4899 1072.9324 1085.3825 1109.4924 1117.2082 1124.5969 1130.5345 1147.9113 1167.1921 1177.8565 1221.4496 1238.3553 1241.3930 1251.9748 1268.0277 1294.8466 1296.1534 1308.3425 1324.5479 1342.5785 1360.9542 1369.2089 1392.0946 1392.3683 1400.9758 1438.7971 1459.8326 1460.1164 1469.2317 1474.1221 1475.3092 1478.0145 1480.5616 1487.9530 1491.6954 1497.2657 1508.9337 1550.9947 1585.7774 1602.7946 1613.7866 2968.3589 2973.6651 2975.4231 2979.1592 2979.8030 2990.3838 3010.8395 3042.0951 3059.6173 3071.3226 3076.4389 3077.7153 3090.8505 3105.0225 3135.6473 3151.4111 3162.3947 3171.6964 3418.1675 4.1427 3.1271 2.5987 3.0467 3.4681 3.0119 2.0658 4.3887 4.4936 4.1768 4.5132 5.8216 1.3952 1.3262 1.9703 1.8265 4.0998 4.1296 6.6306 4.4039 5.4909 7.7728 5.2465 3.8882 5.0581 7.1500 5.0124 4.6323 6.2615 5.2769 4.9625 1.1875 4.0075 6.9946 3.2698 1.1704 2.2349 2.3277 1.0908 1.8194 3.6869 1.9975 3.3665 1.5902 2.1314 1.8054 1.3942 2.1601 1.3596 2.5106 2.4159 2.6197 4.0767 2.3588 2.2827 2.6970 2.0722 1.4501 2.1665 1.3056 2.0707 1.2877 1.8140 1.2319 1.3995 1.7052 1.6070 1.6776 1.3016 3.4965 1.3569 1.5718 1.5526 1.2165 1.2665 9.5120 2.5561 1.0433 1.1181 2.8182 1.0973 1.0716 1.0439 1.0543 1.1226 1.9154 1.2363 4.2943 3.8912 7.7536 6.6645 9.3513 1.0598 1.0646 1.0396 1.0625 1.0630 1.0369 1.0987 1.1012 1.0961 1.1008 1.0990 1.0994 1.0974 1.1016 1.0862 1.0903 1.0944 1.1001 1.0746 0.0001 0.0020 0.0029 0.0048 0.0071 0.0103 0.0082 0.0402 0.0473 0.0463 0.0840 0.1149 0.0394 0.0454 0.0698 0.0678 0.1736 0.1926 0.3658 0.2957 0.4114 0.6937 0.5493 0.4195 0.5871 0.9004 0.6890 0.7953 1.2289 1.2880 1.2658 0.3184 1.1309 2.0777 0.9925 0.3783 0.8309 0.8760 0.4219 0.7201 1.5157 0.8326 1.5419 0.8010 1.1054 0.9596 0.8040 1.2668 0.8158 1.5174 1.5182 1.6807 2.7651 1.6372 1.6556 1.9834 1.5441 1.0920 1.6820 1.0480 1.6926 1.1319 1.6390 1.1185 1.2925 1.6154 1.5874 1.6605 1.3128 3.6143 1.4411 1.7153 1.7150 1.3890 1.4467 10.9997 3.1176 1.3100 1.4044 3.5843 1.4048 1.3742 1.3436 1.3616 1.4643 2.5111 1.6330 5.7607 5.5152 11.4879 10.0872 14.3488 5.5018 5.5468 5.4228 5.5558 5.5609 5.4630 5.8681 6.0041 6.0458 6.1181 6.1286 6.1354 6.1772 6.2577 6.2921 6.3801 6.4486 6.5205 7.3977 0.0250 0.1808 1.7638 0.2599 5.6852 3.8637 1.3894 0.9201 1.2750 1.9883 0.5249 1.7617 0.5357 1.0657 0.6355 0.7866 0.2430 1.4715 5.3187 0.0266 0.7542 36.0821 1.7417 2.0575 2.0483 2.4597 9.5943 0.7795 1.9726 5.7868 2.9258 54.9237 29.0671 2.0222 45.4398 13.3188 21.8266 37.7374 2.5060 3.3383 2.1215 1.8146 10.6276 0.1637 62.2857 40.5683 4.1732 12.3254 0.7061 80.6974 1.4196 46.3589 16.3499 10.9491 4.0395 4.7037 3.2274 26.1080 32.0022 76.8861 114.7691 12.2754 28.8123 11.0013 71.2207 81.5488 37.0578 43.4977 25.2676 134.5692 89.7345 4.3626 23.6201 16.7912 19.9843 5.1799 26.3727 7.9224 57.3970 6.7648 65.1107 91.8340 13.3794 12.7214 35.5089 373.5907 114.1817 6.6363 64.0141 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