Gaussian 09 GINC-KIMIK2022 CBGUSER 000285537 EM64L-G09RevD.01 28-Mar-2018 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 278.1974999999998 0 1 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31839.inp" -scrdir="/scratch/" chk=000285537.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 000285537 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 16 16 16 14 12 12 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 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 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 0 0 0 2 0 0 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 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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 20 20 22 22 22 21 22 18 34 18 6 8 6 7 12 9 10 18 10 11 13 15 23 16 17 14 24 14 25 26 27 28 29 19 30 20 31 21 32 21 33 35 36 37 1.3745 1.4488 1.3814 0.9964 1.2094 1.3869 1.3348 1.428 1.4365 1.4267 1.4478 1.3754 1.4863 1.4402 1.4781 1.3768 1.4903 1.0939 1.4106 1.4031 1.3719 1.0954 1.423 1.0896 1.0907 1.0956 1.103 1.1019 1.3873 1.0914 1.3973 1.0929 1.4128 1.0878 1.4003 1.0845 1.0937 1.0982 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 18 6 6 6 7 4 4 5 5 5 10 4 4 10 6 6 13 7 7 8 8 8 16 5 5 14 9 9 14 12 12 13 9 9 9 27 27 28 11 11 19 11 11 20 2 2 3 16 16 21 17 17 21 1 1 19 1 1 1 35 35 36 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 34 8 7 12 12 5 9 9 10 18 18 10 11 11 13 15 15 8 23 23 16 17 17 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 19 30 30 20 31 31 3 7 7 21 32 32 21 33 33 19 20 20 35 36 37 36 37 37 117.9921 112.0471 119.3742 116.9613 119.0341 124.0046 122.2009 118.0107 119.7881 120.2156 120.299 119.4846 121.9546 118.1734 119.8706 118.8962 119.5145 121.5893 119.2922 121.1699 119.5365 120.1738 120.1225 119.6995 120.2325 119.0615 120.7038 121.0682 120.5318 118.4 120.9799 120.5271 118.493 113.2149 110.9179 110.8893 107.8586 107.9259 105.689 120.5275 119.9317 119.5379 120.7752 119.6081 119.6166 118.5502 110.5987 130.851 118.742 121.8227 119.4348 118.4849 119.8512 121.6633 112.5707 125.6666 121.7627 110.3252 101.7148 110.3262 111.0016 112.0309 110.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 34 34 8 8 6 6 7 7 12 12 6 6 12 12 6 6 7 7 4 4 5 5 5 5 18 18 5 5 10 10 4 4 11 11 4 4 10 10 6 6 15 15 6 6 6 13 13 13 8 8 17 17 8 8 16 16 5 5 24 24 9 9 25 25 11 11 30 30 11 11 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 22 22 22 18 18 6 6 8 8 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 35 36 37 3 7 5 9 10 11 4 9 4 9 10 18 10 18 14 24 14 24 13 15 13 15 8 23 8 23 2 3 2 3 7 23 7 23 16 17 16 17 14 25 14 25 27 28 29 27 28 29 19 30 19 30 20 31 20 31 13 26 13 26 12 26 12 26 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 -179.4481 0.544 -62.3482 179.8037 61.97 0.2527 -179.7042 -0.2602 179.5861 0.3879 179.9679 0.1145 -179.7291 -179.7941 0.3623 -0.1024 -179.782 179.8013 0.1217 -0.3057 179.1572 179.7925 -0.7446 179.9984 -0.0326 -0.1515 179.8175 0.2249 -179.3427 179.9071 0.3396 -165.3723 14.6778 14.9457 -165.0041 -0.3777 179.1969 -179.9508 -0.3761 138.8165 -40.4345 -41.5945 139.1545 -0.121 179.9315 179.9106 -0.0368 -177.7018 -56.2911 60.8212 2.2664 123.6771 -119.2107 179.8616 -0.7692 -0.8842 178.4849 -179.6373 0.508 1.1082 -178.7465 0.0369 179.9681 -179.4171 0.5141 0.1827 -179.7499 -179.8687 0.1987 0.1798 179.9132 -179.1918 0.5416 -0.6147 179.6723 179.24 -0.4731 -179.6881 0.3195 0.5721 -179.4203 179.9044 -0.1042 -0.388 179.6034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11109 LenP2D= 35494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.35D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00228 0.00871 0.01042 0.01501 0.01554 0.01633 0.01657 0.01689 0.01744 0.01886 0.01919 0.01927 0.01948 0.01972 0.02007 0.02010 0.02034 0.02047 0.02078 0.02090 0.02104 0.02108 0.02126 0.02130 0.02148 0.02192 0.02249 0.02538 0.05799 0.07220 0.07377 0.10021 0.10608 0.14447 0.14884 0.15995 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16018 0.16052 0.16064 0.16093 0.16187 0.16608 0.22036 0.22097 0.22505 0.23075 0.23413 0.23639 0.24133 0.24514 0.24951 0.25001 0.25006 0.25046 0.25215 0.25871 0.29469 0.30823 0.32842 0.33352 0.33470 0.33831 0.33907 0.34108 0.34230 0.34390 0.34420 0.34497 0.34663 0.34753 0.34829 0.34906 0.35080 0.35188 0.35573 0.36300 0.37202 0.37656 0.39453 0.39680 0.40517 0.40915 0.41563 0.42172 0.44445 0.45173 0.45865 0.46219 0.47088 0.48120 0.48254 0.48995 0.49298 0.50537 0.51970 0.55470 0.62627 0.92496 RFO step: Lambda=-2.83213569D-08. 1 2 0.00048396 0.00000010 0.00000009 0.00000005 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 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 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 2.64585 2.77072 2.66123 1.87962 2.37303 2.60939 2.56521 2.75266 2.73840 2.70496 2.73476 2.64671 2.82338 2.71055 2.81198 2.64472 2.85987 2.05991 2.69367 2.68372 2.63975 2.06226 2.69842 2.07175 2.07056 2.08535 2.08759 2.08747 2.65214 2.06815 2.66030 2.06740 2.67949 2.06742 2.68158 2.06755 2.09215 2.07804 2.09205 2.05433 1.88726 2.09312 2.02490 2.07704 2.18125 2.14578 2.03943 2.09798 2.08585 2.12840 2.06893 2.10706 2.04961 2.12652 2.06727 2.09238 2.12353 2.10966 2.06448 2.10904 2.14045 2.08754 2.05520 2.09155 2.08102 2.11062 2.11889 2.08064 2.08366 2.11365 2.08677 2.08276 1.93557 1.93709 1.93716 1.89938 1.89975 1.85248 2.11608 2.10867 2.05844 2.12493 2.05418 2.10408 2.09487 1.95883 2.22948 2.09494 2.11837 2.06987 2.08441 2.08508 2.11369 2.01399 2.17838 2.09081 1.94221 1.83389 1.94156 1.91511 1.91409 1.91550 -3.13611 0.00580 -1.07467 3.13699 1.06533 -0.00126 3.14028 0.00064 -3.14008 -0.00099 3.14138 0.00011 3.14080 -3.14129 -0.00059 -0.00050 3.14040 3.14088 -0.00140 0.00074 -3.14054 -3.14064 0.00127 3.14079 -0.00039 0.00004 -3.14114 0.00018 3.13998 -3.14075 -0.00095 3.13621 -0.00545 -0.00607 3.13546 0.00059 -3.13916 3.14137 0.00162 -3.12483 0.01610 0.01754 -3.12471 0.00038 -3.14101 3.14155 0.00016 3.13724 -1.03243 1.02321 -0.00392 2.10959 -2.11795 3.14142 0.00125 0.00048 -3.13969 3.14127 -0.00071 -0.00096 3.14025 -0.00033 3.14129 3.14094 -0.00063 -0.00024 3.14133 3.14115 -0.00047 0.00047 -3.14130 3.14069 -0.00109 0.00047 -3.14146 -3.14073 0.00053 3.14091 -0.00098 -0.00050 3.14079 -3.14141 0.00052 0.00052 -3.14074 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 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-0.00025 0.00031 0.00029 0.00028 0.00003 0.00009 -0.00009 -0.00011 0.00011 -0.00010 0.00003 0.00005 0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00004 -0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00006 0.00059 0.00066 0.00059 0.00065 -0.00007 -0.00011 0.00014 0.00011 -0.00038 -0.00035 -0.00059 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 0.00018 0.00017 0.00017 0.00018 0.00002 -0.00010 -0.00002 -0.00013 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00006 0.00004 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00004 0.00013 0.00007 0.00001 0.00000 -0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00005 0.00005 -0.00001 0.00006 0.00000 2.64575 2.77074 2.66123 1.87961 2.37298 2.60928 2.56524 2.75269 2.73839 2.70499 2.73482 2.64672 2.82345 2.71053 2.81197 2.64467 2.85985 2.05989 2.69366 2.68377 2.63971 2.06226 2.69846 2.07176 2.07056 2.08535 2.08759 2.08748 2.65214 2.06815 2.66025 2.06740 2.67949 2.06742 2.68161 2.06756 2.09214 2.07804 2.09204 2.05437 1.88732 2.09320 2.02485 2.07704 2.18130 2.14579 2.03944 2.09795 2.08587 2.12840 2.06891 2.10697 2.04959 2.12663 2.06728 2.09233 2.12357 2.10969 2.06438 2.10912 2.14057 2.08747 2.05514 2.09155 2.08099 2.11064 2.11889 2.08067 2.08362 2.11366 2.08680 2.08272 1.93558 1.93710 1.93717 1.89938 1.89973 1.85248 2.11610 2.10878 2.05831 2.12496 2.05408 2.10414 2.09488 1.95881 2.22949 2.09498 2.11833 2.06987 2.08443 2.08507 2.11368 2.01405 2.17838 2.09075 1.94219 1.83391 1.94152 1.91513 1.91410 1.91552 -3.13631 0.00555 -1.07436 3.13727 1.06561 -0.00123 3.14037 0.00055 -3.14019 -0.00088 3.14128 0.00014 3.14086 -3.14127 -0.00056 -0.00050 3.14040 3.14090 -0.00138 0.00071 -3.14063 -3.14069 0.00116 3.14079 -0.00039 0.00002 -3.14116 0.00019 3.14003 -3.14073 -0.00089 3.13680 -0.00479 -0.00548 3.13612 0.00052 -3.13927 3.14152 0.00172 -3.12521 0.01575 0.01696 -3.12527 0.00037 -3.14102 3.14154 0.00016 3.13741 -1.03226 1.02340 -0.00376 2.10976 -2.11777 3.14144 0.00115 0.00047 -3.13982 3.14124 -0.00070 -0.00095 3.14029 -0.00033 3.14127 3.14100 -0.00058 -0.00023 3.14136 3.14116 -0.00044 0.00049 -3.14135 3.14082 -0.00102 0.00048 -3.14146 -3.14076 0.00049 3.14086 -0.00099 -0.00050 3.14084 -3.14136 0.00051 0.00058 -3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.002305 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.374123e-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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 20 20 22 22 22 21 22 18 34 18 6 8 6 7 12 9 10 18 10 11 13 15 23 16 17 14 24 14 25 26 27 28 29 19 30 20 31 21 32 21 33 35 36 37 1.4001 1.4662 1.4083 0.9947 1.2558 1.3808 1.3574 1.4566 1.4491 1.4314 1.4472 1.4006 1.4941 1.4344 1.488 1.3995 1.5134 1.0901 1.4254 1.4202 1.3969 1.0913 1.4279 1.0963 1.0957 1.1035 1.1047 1.1046 1.4034 1.0944 1.4078 1.094 1.4179 1.094 1.419 1.0941 1.1071 1.0997 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 18 6 6 6 7 4 4 5 5 5 10 4 4 10 6 6 13 7 7 8 8 8 16 5 5 14 9 9 14 12 12 13 9 9 9 27 27 28 11 11 19 11 11 20 2 2 3 16 16 21 17 17 21 1 1 19 1 1 1 35 35 36 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 34 8 7 12 12 5 9 9 10 18 18 10 11 11 13 15 15 8 23 23 16 17 17 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 19 30 30 20 31 31 3 7 7 21 32 32 21 33 33 19 20 20 35 36 37 36 37 37 117.7047 108.1321 119.9271 116.0183 119.0054 124.9763 122.9443 116.8504 120.2053 119.5104 121.9485 118.5411 120.7254 117.4341 121.8405 118.4457 119.8848 121.6695 120.8745 118.2861 120.8393 122.6387 119.607 117.7543 119.8369 119.2336 120.9294 121.4033 119.2118 119.3849 121.1033 119.5631 119.3336 110.8999 110.9872 110.9913 108.8267 108.8479 106.1393 121.2426 120.8177 117.9397 121.7493 117.6959 120.5548 120.0271 112.233 127.7399 120.0314 121.3737 118.5949 119.428 119.4665 121.1055 115.3933 124.8122 119.7944 111.2805 105.0742 111.2433 109.7276 109.6692 109.7503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 21 34 34 8 8 6 6 7 7 12 12 6 6 12 12 6 6 7 7 4 4 5 5 5 5 18 18 5 5 10 10 4 4 11 11 4 4 10 10 6 6 15 15 6 6 6 13 13 13 8 8 17 17 8 8 16 16 5 5 24 24 9 9 25 25 11 11 30 30 11 11 31 31 16 16 32 32 17 17 33 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 21 21 22 22 22 18 18 6 6 8 8 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 35 36 37 3 7 5 9 10 11 4 9 4 9 10 18 10 18 14 24 14 24 13 15 13 15 8 23 8 23 2 3 2 3 7 23 7 23 16 17 16 17 14 25 14 25 27 28 29 27 28 29 19 30 19 30 20 31 20 31 13 26 13 26 12 26 12 26 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 -179.6861 0.3323 -61.5743 179.7362 61.039 -0.072 179.9248 0.0367 -179.9132 -0.0567 179.9878 0.0065 179.9548 -179.9824 -0.034 -0.0288 179.9318 179.9593 -0.0801 0.0421 -179.9397 -179.9456 0.0725 179.9539 -0.0225 0.0024 -179.974 0.0101 179.9075 -179.9518 -0.0544 179.6914 -0.3121 -0.3477 179.6489 0.034 -179.8607 179.9875 0.0928 -179.0398 0.9222 1.0052 -179.0328 0.0215 -179.9668 179.9975 0.0091 179.7508 -59.1539 58.6258 -0.2248 120.8704 -121.3498 179.9902 0.0714 0.0276 -179.8912 179.9813 -0.0407 -0.0549 179.9231 -0.0191 179.9825 179.9624 -0.0359 -0.0137 179.9847 179.9747 -0.027 0.0272 -179.9834 179.9482 -0.0623 0.0268 -179.9924 -179.9506 0.0303 179.9611 -0.0562 -0.0286 179.954 -179.9895 0.0296 0.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.373162 0.000000 9.986626 2.228879 0.000000 6.390742 4.950073 5.188121 0.000000 8.431363 3.686235 3.031912 2.464389 0.000000 7.758384 4.785992 4.441765 1.386893 1.427954 0.000000 7.800041 2.358431 2.454202 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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 1.13229 0.85938 0.94414 0.89070 1.00142 1.20232 1.24698 0.18142 0.37769 0.41880 1.13229 0.85945 0.94772 0.88299 1.21552 0.99071 1.26170 0.43004 0.21195 0.51093 1.13244 0.85922 0.97082 0.84688 1.08381 1.30300 1.02768 0.20782 0.43210 0.36074 1.15970 0.83028 0.88282 0.75901 0.99478 1.11568 0.82931 -0.00259 0.15390 0.27601 1.17429 0.81371 0.75329 0.44152 0.93678 0.91219 0.77907 -0.15694 -0.16482 0.21130 1.17433 0.81370 0.75898 0.44664 0.86253 0.93928 0.79174 0.20112 0.08973 0.22286 1.17429 0.81380 0.75282 0.43377 0.93848 0.89901 0.79436 -0.11553 -0.09240 0.23017 1.17435 0.81380 0.76649 0.41332 0.93453 0.89031 0.76251 -0.07993 0.04973 0.24325 1.17438 0.81383 0.76078 0.36232 0.93533 0.90570 0.75014 -0.19532 -0.15777 0.19360 1.17434 0.81381 0.75066 0.60053 0.93565 0.95208 0.73900 0.05958 0.17156 0.21216 1.17428 0.81383 0.75096 0.43881 0.90521 0.88462 0.84564 -0.10638 -0.08095 0.02436 1.17432 0.81397 0.75014 0.57090 0.91590 0.96498 0.75943 0.08642 0.12123 0.22985 1.17436 0.81399 0.75243 0.56262 0.93128 0.93499 0.76316 0.07772 0.20056 0.24624 1.17438 0.81405 0.75449 0.53109 0.94671 0.92723 0.74688 0.15635 -0.04127 0.24011 1.17415 0.81427 0.72479 0.71695 0.92913 0.88812 0.93313 0.21005 0.18492 0.24251 1.17436 0.81397 0.75210 0.54394 0.93479 0.86533 0.82765 0.07629 0.18832 0.19336 1.17437 0.81392 0.75234 0.56628 0.92612 0.86792 0.82407 0.08480 0.17020 0.21367 1.17455 0.81373 0.80485 0.21884 0.85791 0.87802 0.74393 0.10926 0.13179 0.15689 1.17432 0.81405 0.74856 0.54285 0.93150 0.87148 0.83941 0.07052 0.18183 0.20585 1.17427 0.81408 0.74476 0.52037 0.93063 0.87956 0.85115 0.05801 0.18433 0.21496 1.17444 0.81398 0.77961 0.29845 0.77068 0.90908 0.86657 -0.04412 0.01961 0.08223 1.17432 0.81428 0.75168 0.68108 0.86752 0.87094 0.91416 0.16935 0.13945 0.15743 0.50931 0.19837 0.50791 0.20010 0.51937 0.23678 0.51838 0.24978 0.51506 0.26917 0.50660 0.24656 0.50782 0.25350 0.51859 0.23190 0.51402 0.23032 0.51402 0.22802 0.51917 0.23366 0.46913 0.14486 0.51689 0.25878 0.51394 0.24073 0.51679 0.25808 -2.2277 -0.5297 -0.6676 2.3851 -110.7196 -111.2777 -128.9999 2.9929 8.4438 4.6709 6.2794 5.7214 -12.0008 2.9929 8.4438 4.6709 -135.4536 71.8537 -9.7030 27.0930 -81.4121 -30.3385 -11.2920 13.8078 2.3959 -7.7305 -7575.6678 -2136.6553 -275.0392 150.8167 291.1674 133.0029 -2.7822 8.2244 -9.7797 -1801.5937 -1549.7784 -481.5070 68.8280 21.1315 32.1833 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 0 278.1974999999998 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.552813 0.000000 10.228766 2.308682 0.000000 6.475893 5.004277 5.232148 0.000000 8.587143 3.771167 3.038715 2.493228 0.000000 7.844977 4.865845 4.479166 1.380832 1.456646 0.000000 7.984137 2.409912 2.471013 2.846849 1.449097 2.464459 0.000000 5.737261 4.129304 4.925464 1.357449 2.850588 2.370578 2.465928 0.000000 8.730244 6.211393 5.477406 2.409588 2.517380 1.447171 3.804199 3.666376 0.000000 6.607142 2.697103 3.679593 2.426863 2.461902 2.779429 1.400577 1.434359 4.225813 0.000000 4.249224 5.027909 6.227580 2.432736 4.338258 3.714935 3.835973 1.488037 4.837323 2.554143 0.000000 10.012032 4.450571 2.916598 3.772381 1.431403 2.488529 2.554773 4.278560 2.878792 3.805166 5.764881 0.000000 10.098195 6.587551 5.359781 3.682088 2.846780 2.445902 4.292569 4.814614 1.399527 5.072098 6.106749 2.459915 0.000000 10.673023 5.839584 4.251906 4.213219 2.447424 2.833404 3.807891 5.060581 2.465829 4.905823 6.495278 1.396895 1.427943 0.000000 8.372874 7.418484 6.922475 2.826032 3.901134 2.562636 5.025483 4.180392 1.513379 5.120759 4.980075 4.392158 2.544206 3.862203 0.000000 3.681337 4.905447 6.560575 3.753875 5.263938 4.923353 4.413966 2.556186 6.157962 3.013663 1.425431 6.685381 7.362000 7.588106 6.396092 0.000000 3.756603 6.411880 7.436118 2.815308 5.170234 4.194762 4.979654 2.513805 4.977687 3.833945 1.420163 6.537949 6.354734 7.022317 4.680333 2.436004 0.000000 8.983453 1.408264 1.255756 4.339536 2.573601 3.863478 1.494068 3.820360 5.086736 2.488666 5.041732 3.061697 5.294720 4.456939 6.415117 5.310170 6.304320 0.000000 2.381923 6.180692 7.940382 4.897400 6.627219 6.164356 5.817053 3.841155 7.298290 4.416927 2.465099 8.055165 8.570526 8.901690 7.327276 1.403449 2.815265 6.686311 0.000000 2.498500 7.446458 8.688274 4.222723 6.558429 5.601477 6.266127 3.819917 6.332334 5.022842 2.470368 7.937984 7.721456 8.426510 5.882956 2.825465 1.407770 7.511265 2.454327 0.000000 1.400125 7.347852 8.911162 5.090978 7.188896 6.454314 6.620055 4.340084 7.379312 5.258506 2.852416 8.612777 8.734531 9.278912 7.114778 2.443780 2.441002 7.676567 1.417926 1.419030 0.000000 1.466200 9.800581 11.330868 7.116897 9.414821 8.496231 8.989031 6.611757 9.189385 7.658867 5.158604 10.811216 10.585624 11.321158 8.597169 4.895609 4.301635 10.106311 3.726474 2.894960 2.453346 0.000000 6.379915 2.261185 3.909926 3.411787 3.443048 3.869435 2.144008 2.201962 5.315597 1.090055 2.797497 4.691133 6.141197 5.884965 6.173663 2.700132 4.206023 2.654500 4.047241 5.187941 5.123762 7.575468 0.000000 10.665126 4.129772 2.169015 4.666462 2.183030 3.476886 2.804909 4.950818 3.970089 4.190484 6.428998 1.091302 3.453376 2.170096 5.483458 7.186287 7.343360 2.733587 8.583715 8.722114 9.276073 11.557471 4.899688 0.000000 10.842790 7.675481 6.359048 4.564391 3.942890 3.443087 5.388883 5.781901 2.158294 6.139269 6.994821 3.442516 1.096324 2.185690 2.749142 8.302553 7.086616 6.367437 9.456506 8.406162 9.509262 11.218480 7.215754 4.346644 0.000000 11.768087 6.528275 4.665947 5.308451 3.440559 3.928979 4.706959 6.138708 3.446551 5.897384 7.583202 2.159203 2.184611 1.095692 4.727907 8.651748 8.115894 5.120754 9.978090 9.519114 10.373448 12.413312 6.830997 2.498455 2.502654 0.000000 9.348495 8.339649 7.626536 3.915949 4.684709 3.482976 5.930438 5.272936 2.167854 6.154597 6.077368 4.898736 2.646678 4.072647 1.103517 7.495891 5.710856 7.250730 8.402755 6.850333 8.128206 9.476168 7.222430 5.969733 2.386407 4.741811 0.000000 7.847243 7.539858 7.244313 2.797893 4.245622 2.868539 5.213427 4.064929 2.169851 5.128279 4.678152 4.896112 3.276141 4.505525 1.104705 6.086579 4.242139 6.639261 6.926187 5.370200 6.628420 8.019144 6.127994 5.967400 3.522746 5.401151 1.795806 0.000000 7.837714 7.533412 7.243837 2.790610 4.243005 2.865013 5.208942 4.056724 2.169857 5.121567 4.668650 4.895981 3.278825 4.507462 1.104644 6.071125 4.240718 6.635776 6.911226 5.367600 6.618984 8.016502 6.121334 5.967470 3.527153 5.404151 1.795995 1.766079 0.000000 4.528041 4.046874 5.924496 4.144786 5.139581 5.108355 4.046538 2.806199 6.463249 2.701309 2.197278 6.505626 7.542014 7.561427 6.930545 1.094420 3.440110 4.671602 2.146334 3.919513 3.422088 5.841034 2.024596 6.849337 8.550046 8.579807 8.032572 6.698606 6.679455 0.000000 4.666606 6.799680 7.497630 2.418860 4.909363 3.712117 5.032846 2.683564 4.222381 4.114659 2.158239 6.175667 5.621398 6.456857 3.706874 3.419671 1.094023 6.465380 3.909110 2.178210 3.438833 4.974437 4.721889 7.085143 6.249800 7.532716 4.694175 3.249911 3.259032 4.338097 0.000000 2.560104 6.453446 8.408571 5.883738 7.423963 7.097705 6.470826 4.736173 8.293080 5.083383 3.462840 8.835179 9.528947 9.768835 8.391119 2.182957 3.909095 7.156806 1.094029 3.436533 2.166175 4.023401 4.509735 9.272406 10.447468 10.828605 9.473234 7.997774 7.980002 2.486019 5.003022 0.000000 2.791694 8.472984 9.599570 4.840444 7.282556 6.184169 7.146033 4.680165 6.708414 5.972412 3.452572 8.611113 8.107620 8.956077 6.019810 3.919452 2.166613 8.455004 3.453524 1.094101 2.194278 2.594217 6.223777 9.464534 8.678384 10.034168 6.882840 5.454507 5.457592 5.013583 2.502158 4.348153 0.000000 9.415249 0.994653 2.350492 5.960770 4.515973 5.722323 3.260889 5.121688 7.012631 3.688210 6.008232 4.967836 7.253942 6.362823 8.284802 5.808665 7.399260 1.960710 7.034176 8.409680 8.251015 10.698624 3.223011 4.444919 8.322793 6.928088 9.165879 8.437805 8.432490 4.888163 7.794025 7.214837 9.446033 0.000000 2.133945 9.978686 11.396799 6.988783 9.341935 8.349500 9.016918 6.607793 8.949125 7.732275 5.214908 10.710168 10.342867 11.143180 8.271254 5.130834 4.230812 10.194792 4.099224 2.883658 2.780020 1.107117 7.741518 11.498922 10.924547 12.226187 9.104508 7.788368 7.580946 6.119144 4.772510 4.523873 2.389120 10.898434 0.000000 2.048805 10.599309 12.235740 8.178212 10.435462 9.558937 9.941434 7.609234 10.280459 8.585515 6.135835 11.842628 11.675255 12.388668 9.696514 5.714534 5.366550 10.997337 4.430359 3.966394 3.327390 1.099652 8.414250 12.559986 12.316339 13.482432 10.571020 9.112157 9.108541 6.576645 6.069994 4.485888 3.688327 11.463891 1.804671 0.000000 2.133442 9.959043 11.378824 6.986888 9.333904 8.346736 9.003940 6.599981 8.951716 7.718724 5.207593 10.702627 10.344468 11.140018 8.280687 5.123305 4.225459 10.177619 4.093042 2.880112 2.775654 1.107063 7.723457 11.488362 10.929331 12.222971 9.117348 7.590888 7.799056 6.111462 4.768333 4.518306 2.389671 10.876707 1.810077 1.804878 0.000000 0.4834269 0.1465461 0.1126195 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= 237 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11068 LenP2D= 35298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.06D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.741193837238 -973.860834555742 -0.119640718503 -973.965173969437 -0.104339413695 -973.172777917461 0.792396051977 -974.011895336150 -0.839117418689 -974.086017193728 -0.074121857578 -974.089845661469 -0.003828467741 -974.090304878509 -0.000459217040 -974.090381517792 -0.000076639282 -974.090401688120 -0.000020170328 -974.090499517238 -0.000097829118 -974.090499195801 0.000000321437 -974.090499928879 -0.000000733078 -974.090500018736 -0.000000089857 -974.090500060831 -0.000000042096 -974.090500062033 -0.000000001202 -974.090500062162 -0.000000000129 -974.090500062181 -0.000000000019 -974.090500062211 -0.000000000030 -974.090500062 19 9.703536915962e+02 -5.536915357351e+03 1.959919785397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.76427695e-01 -2.08407199e-01 -2.62649239e-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 8 8 8 7 6 6 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 -0.010652192 0.004340037 0.003340946 -0.023107706 0.019300046 0.007437476 0.070522321 0.000787720 -0.017255767 0.007635080 -0.016747373 -0.001098130 0.007142746 0.004361468 -0.001515480 -0.006178282 -0.010113977 -0.000291356 0.018103135 0.002153891 -0.000812724 -0.002552482 0.013358012 -0.000729963 -0.013937167 0.004351656 0.000229582 -0.020553990 -0.002169917 0.003923507 0.010927307 -0.001483007 -0.000358403 0.001617916 0.021220246 -0.000591815 0.015223278 0.000680066 -0.000492589 0.009323533 -0.014456759 0.000728327 -0.012181364 -0.007202639 0.001717637 0.005025010 0.007431053 0.001167658 0.003941095 -0.007089789 -0.003346696 -0.050368226 -0.000973521 0.010994343 0.000528416 -0.000707195 -0.000161992 -0.001597785 -0.003771979 -0.002254905 -0.000348197 0.011069314 0.008327055 -0.007461491 0.009042668 0.007016955 0.002364555 -0.001324625 -0.000525051 -0.001282250 -0.002504511 -0.000104697 0.000034787 -0.004745289 0.000324656 0.003526700 0.001082812 -0.000104743 0.005578888 -0.002556888 -0.000043754 -0.001690591 0.000373124 0.000415519 -0.002223980 -0.000119977 -0.001400036 0.001848048 0.001746216 0.001641669 0.002222924 -0.000033870 0.000146410 -0.003156688 0.001525530 0.001672597 -0.003687630 -0.003936735 -0.003393613 0.001814997 -0.005575164 -0.001287379 -0.000943073 -0.002802856 -0.008674504 -0.004566684 -0.005483103 -0.004181777 -0.000890958 -0.009024686 -0.000458963 0.070522321 0.010851384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.105181662308 -974.105214060516 -0.000032398208 -974.105214164434 -0.000000103918 -974.105214163890 0.000000000545 -974.105214346718 -0.000000182828 -974.105214351779 -0.000000005061 -974.105214351921 -0.000000000142 -974.105214352029 -0.000000000107 -974.105214352017 0.000000000012 -974.105214352 9 9.693764672295e+02 -5.504368193867e+03 1.944187530492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V -18.816314 -18.800153 -18.774909 -14.000485 -10.048588 -9.971555 -9.956486 -9.955137 -9.947081 -9.946119 -9.932118 -9.924741 -9.919468 -9.916135 -9.913830 -9.911654 -9.911021 -9.908513 -9.908074 -9.907542 -9.902994 -9.886362 -1.023884 -0.975561 -0.941886 -0.874056 -0.786636 -0.773535 -0.757349 -0.710992 -0.696635 -0.685718 -0.675471 -0.642049 -0.625708 -0.617551 -0.582980 -0.570269 -0.553741 -0.532102 -0.521461 -0.491197 -0.480466 -0.469527 -0.456908 -0.440056 -0.424022 -0.418708 -0.414715 -0.412397 -0.409306 -0.408339 -0.393573 -0.383680 -0.381576 -0.379357 -0.370835 -0.361829 -0.356779 -0.350424 -0.342471 -0.340401 -0.333438 -0.318120 -0.313278 -0.311953 -0.306710 -0.284217 -0.284159 -0.280853 -0.273387 -0.241943 -0.239190 -0.232213 -0.211353 -0.207093 -0.189622 -0.115517 -0.069718 -0.046554 -0.040749 -0.022539 0.013822 0.033880 0.038092 0.048047 0.083358 0.086676 0.098605 0.107442 0.107824 0.114236 0.134314 0.136635 0.139540 0.144104 0.146901 0.154028 0.157229 0.159271 0.163460 0.165464 0.172192 0.181964 0.182315 0.192173 0.198065 0.203020 0.213247 0.225423 0.225988 0.233303 0.236059 0.242249 0.249331 0.255100 0.260147 0.263815 0.270517 0.274023 0.286264 0.286624 0.292776 0.296243 0.297292 0.306611 0.308689 0.312231 0.323381 0.330203 0.333556 0.344841 0.345440 0.356284 0.358432 0.363435 0.366628 0.368421 0.377694 0.381983 0.384341 0.389495 0.396091 0.398050 0.403219 0.415574 0.415788 0.422714 0.427025 0.428938 0.433994 0.444461 0.448809 0.453713 0.466340 0.472409 0.477599 0.498508 0.507862 0.515536 0.521459 0.522930 0.562056 0.569121 0.569962 0.580866 0.590191 0.604890 0.613007 0.631148 0.637513 0.650125 0.654525 0.658234 0.674549 0.693978 0.701025 0.709154 0.725485 0.743664 0.769276 0.777547 0.786200 0.787017 0.787425 0.814030 0.833660 0.847603 0.868627 0.876340 0.895504 0.902886 0.916403 0.947334 0.954446 0.961187 0.986467 0.992222 1.014615 1.016668 1.039673 1.040285 1.056740 1.069642 1.075949 1.080968 1.093011 1.101681 1.115136 1.133580 1.163036 1.183984 1.193142 1.198302 1.219428 1.256627 1.270635 1.317011 1.331332 1.351004 1.359989 1.448717 1.467691 1.510508 1.527991 1.608421 1.743183 1.776832 22.253879 22.408205 22.480925 22.506301 22.512551 22.553430 22.572387 22.580878 22.603584 22.623549 22.659930 22.698623 22.706087 22.725290 22.737055 22.770807 22.788742 22.797679 31.572687 41.456623 41.542998 41.549916 29.116162 29.116439 29.116837 22.044683 15.956369 15.956844 15.958285 15.953573 15.953181 15.952936 15.953117 15.951675 15.954548 15.953471 15.954418 15.954166 15.955198 15.954506 15.954082 15.953825 15.953655 15.955703 2.500866 2.543668 2.852713 1.796309 1.525524 1.598177 1.639399 1.661329 1.571436 1.601786 1.703367 1.661540 1.757343 1.527045 1.550925 1.692059 1.492863 1.610284 1.659554 1.294538 1.626179 1.512285 1.371588 1.652801 1.737653 1.166264 1.543035 1.421431 1.420043 1.587349 1.497617 1.414956 1.085667 1.264224 1.429851 1.381669 1.015084 1.959681 1.493192 1.095771 1.541653 1.526128 1.141901 1.501132 1.543932 1.997485 2.233884 1.416243 1.497259 2.451194 1.324080 1.158465 1.309936 1.954858 1.599348 1.769613 1.569430 1.716508 1.412222 1.613665 1.932070 1.611145 1.896028 1.764614 1.265098 1.168739 1.218183 1.753723 1.412223 1.311228 2.172973 1.109532 1.992757 1.606209 1.193072 1.364146 1.593998 1.587449 1.183599 1.326125 1.726942 0.903419 1.731326 1.238516 1.562699 1.578429 1.142058 1.554131 1.112995 1.564890 1.721043 1.308696 1.348015 1.362488 1.667001 1.420682 1.625732 1.292755 1.842075 1.750453 1.503499 1.356767 1.644457 1.342726 2.089503 1.917872 1.378807 1.794182 1.844015 1.385402 1.590757 1.678219 2.107240 1.728131 1.996671 1.462183 2.230338 1.423973 2.206139 1.657048 1.485087 2.050718 1.937670 1.480577 2.184856 1.961341 1.895925 1.537383 2.594286 1.791065 2.455297 1.503936 2.522043 2.111907 1.510499 2.605307 1.544703 2.265850 2.356812 1.609459 2.154088 1.634806 2.636805 2.801386 2.588791 2.710399 3.200477 2.832686 2.901932 2.075097 2.694938 2.565304 2.418220 2.254666 2.125489 2.515461 2.636592 2.484740 2.301830 2.739681 2.321057 2.595514 2.710720 2.421586 2.504370 2.521620 2.649928 2.789816 2.923379 2.640106 2.780336 2.911775 2.849861 2.834197 2.920998 2.863069 2.709717 2.857333 2.879027 2.552397 2.810796 2.895592 2.841816 2.531606 2.802838 2.830124 2.803318 3.004923 2.929535 2.790347 2.889210 2.692130 3.049231 2.864388 3.018650 2.941169 2.882302 2.784847 2.768296 2.990301 2.938180 3.525912 3.654750 4.649280 5.172320 5.365598 57.412617 57.408290 57.407065 57.392287 57.408404 57.403171 57.408114 57.409250 57.402161 57.401581 57.398818 57.403618 57.399659 57.397628 57.397981 57.395504 57.381469 57.380480 80.068648 105.852916 105.840569 105.841623 9.693764672295D+02 PT5513S 2018-03-28T21:18:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C 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 -0.255133 -0.443312 -0.224526 0.001100 0.299598 -0.300891 0.171226 0.031630 0.457016 -0.409365 0.349618 -0.387130 -0.457350 -0.250018 -0.818012 -0.370117 -0.393709 0.110228 -0.380380 -0.372122 0.329477 -0.540206 0.292312 0.291985 0.243848 0.231843 0.215770 0.246844 0.238675 0.249515 0.255659 0.257959 0.247165 0.386007 0.224329 0.245334 0.225132 0.00000 -9.97156 -9.95649 -9.95514 -9.94708 -9.94612 -9.93212 -9.92474 -9.91947 -9.91613 -9.91383 -9.91165 -9.91102 -9.90851 -9.90807 -9.90754 -9.90299 -9.88636 -1.02388 -0.97556 -0.94189 -0.87406 -0.78664 -0.77354 -0.75735 -0.71099 -0.69663 -0.68572 -0.67547 -0.64205 -0.62571 -0.61755 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85936 0.94607 0.90042 0.99950 1.12444 1.30456 0.20502 0.31066 0.47706 1.13236 0.85939 0.95196 0.89458 1.18871 0.98862 1.26873 0.41762 0.22320 0.51854 1.13253 0.85915 0.97448 0.86687 1.05047 1.30498 1.01970 0.21242 0.45192 0.38273 1.15970 0.83028 0.88069 0.76873 0.99923 1.10091 0.83367 0.02163 0.15421 0.28482 1.17434 0.81374 0.75192 0.46622 0.93049 0.89950 0.77554 -0.16017 -0.16513 0.20867 1.17436 0.81369 0.75875 0.46329 0.86014 0.93360 0.78734 0.20679 0.07174 0.22547 1.17433 0.81381 0.74895 0.47403 0.92742 0.89145 0.79040 -0.11989 -0.11126 0.23605 1.17438 0.81377 0.76590 0.40610 0.92734 0.88243 0.76356 -0.08603 0.07738 0.21960 1.17442 0.81384 0.75905 0.39462 0.92515 0.89892 0.74555 -0.19019 -0.14836 0.19578 1.17434 0.81380 0.74921 0.60608 0.92746 0.95804 0.73625 0.03658 0.16319 0.21921 1.17432 0.81383 0.75005 0.46460 0.89658 0.91869 0.79915 -0.09549 -0.30194 0.22394 1.17435 0.81399 0.75079 0.58594 0.91527 0.95567 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0.51553 0.24358 0.47127 0.14066 0.51155 0.26466 0.51283 0.24033 0.51155 0.26459 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 O O O N C C 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 -0.259407 -0.443716 -0.255263 -0.033869 0.304887 -0.295169 0.174722 0.055591 0.431235 -0.384159 0.356262 -0.390014 -0.439784 -0.244623 -0.803510 -0.356158 -0.383082 0.113227 -0.379723 -0.356387 0.321236 -0.536840 0.270082 0.299017 0.237292 0.229366 0.211601 0.241229 0.241785 0.222051 0.277496 0.251181 0.240890 0.388070 0.223784 0.246835 0.223863 0.00000 -9.27437745e-01 -4.70586839e-01 -4.59767083e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3573 -1.1961 -0.1169 2.6460 -112.2555 -107.8931 -132.5626 5.7428 0.5049 1.9873 5.3149 9.6773 -14.9922 5.7428 0.5049 1.9873 -145.4391 62.1534 -11.6709 14.3553 -108.4771 -14.5774 -0.9971 9.3663 0.0275 -0.5003 -7801.4171 -2282.0384 -174.8673 238.7938 -58.9902 94.0635 -58.4014 -85.3238 -108.4956 -1802.3135 -1598.9579 -505.8178 -20.0149 -24.3325 38.5329 0 -974.1052144 5.862E-9 1.671E-5 3.9515039,7.1948304,-11.1463344,4.2696259,0.3753771,1.4775323 C01 [X(C18H15N1O3)] -0.9274377 -0.4705868 -0.0459767 @ 0.000046894 -0.000005872 0.000014036 -0.000000377 -0.000001247 -0.000004810 -0.000041849 -0.000002245 -0.000008701 0.000049193 -0.000008038 -0.000007099 0.000009376 0.000016490 0.000002884 -0.000061948 0.000006635 -0.000003731 -0.000011790 -0.000020210 -0.000010358 -0.000022037 0.000015734 0.000021571 0.000031557 -0.000025778 0.000002067 -0.000002419 -0.000009689 -0.000006445 0.000026784 0.000022254 -0.000004436 0.000018635 -0.000018072 -0.000001899 -0.000027559 -0.000003894 -0.000001258 -0.000000535 0.000020951 0.000002569 -0.000005983 0.000007466 0.000003759 0.000003801 -0.000010242 -0.000005209 -0.000041084 -0.000019507 -0.000001900 0.000053751 0.000018936 0.000013505 0.000008840 -0.000010329 -0.000005258 0.000034989 -0.000002495 0.000007317 -0.000060991 0.000031124 -0.000005888 -0.000013133 -0.000004100 -0.000005710 0.000016877 -0.000000460 -0.000002741 -0.000004090 -0.000003029 -0.000002442 0.000004264 -0.000000772 0.000001371 0.000000019 -0.000006615 -0.000001532 0.000000663 -0.000002484 0.000002480 -0.000001008 0.000000677 0.000002053 -0.000000330 -0.000001024 -0.000000050 -0.000017153 0.000001870 0.000001437 0.000007140 0.000005684 0.000002469 0.000000953 0.000003924 -0.000000196 -0.000003968 -0.000002691 -0.000000729 -0.000000902 0.000001828 -0.000003406 0.000002734 0.000000487 0.000003325 -0.000001409 0.000000722 0.000000497 0.000002097 0.000004010 0.000002460 278.1974999999998 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285537 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4095.inp" -scrdir="/scratch/" chk=000285537-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285537 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 16 16 16 14 12 12 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 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 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 0 0 0 2 0 0 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 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| 0.000098 0.000026 0.078797 0.018206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.803186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.6989592821 250 588 250 77 77 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 37 37 37 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 0 278.1974999999998 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.552812 0.000000 10.228767 2.308683 0.000000 6.475894 5.004276 5.232148 0.000000 8.587143 3.771167 3.038715 2.493227 0.000000 7.844977 4.865845 4.479167 1.380831 1.456646 0.000000 7.984137 2.409912 2.471014 2.846848 1.449097 2.464459 0.000000 5.737261 4.129304 4.925464 1.357449 2.850588 2.370578 2.465928 0.000000 8.730244 6.211393 5.477406 2.409588 2.517379 1.447170 3.804199 3.666376 0.000000 6.607142 2.697103 3.679594 2.426862 2.461902 2.779429 1.400577 1.434359 4.225813 0.000000 4.249225 5.027909 6.227580 2.432736 4.338258 3.714935 3.835973 1.488036 4.837324 2.554143 0.000000 10.012033 4.450571 2.916597 3.772381 1.431403 2.488529 2.554773 4.278560 2.878793 3.805166 5.764881 0.000000 10.098196 6.587552 5.359781 3.682088 2.846780 2.445902 4.292569 4.814614 1.399527 5.072098 6.106749 2.459915 0.000000 10.673023 5.839584 4.251906 4.213219 2.447424 2.833404 3.807891 5.060581 2.465829 4.905823 6.495279 1.396895 1.427943 0.000000 8.372873 7.418484 6.922475 2.826031 3.901133 2.562635 5.025483 4.180392 1.513379 5.120759 4.980075 4.392158 2.544206 3.862203 0.000000 3.681337 4.905446 6.560575 3.753874 5.263938 4.923353 4.413965 2.556185 6.157962 3.013662 1.425430 6.685381 7.362000 7.588106 6.396091 0.000000 3.756603 6.411880 7.436119 2.815309 5.170235 4.194763 4.979654 2.513805 4.977688 3.833945 1.420164 6.537950 6.354734 7.022318 4.680333 2.436004 0.000000 8.983454 1.408265 1.255755 4.339535 2.573601 3.863478 1.494068 3.820360 5.086735 2.488666 5.041732 3.061697 5.294720 4.456939 6.415117 5.310170 6.304321 0.000000 2.381923 6.180691 7.940381 4.897400 6.627219 6.164356 5.817053 3.841155 7.298290 4.416926 2.465098 8.055164 8.570526 8.901690 7.327275 1.403449 2.815265 6.686311 0.000000 2.498501 7.446457 8.688274 4.222723 6.558429 5.601476 6.266126 3.819917 6.332334 5.022842 2.470368 7.937984 7.721456 8.426510 5.882956 2.825465 1.407770 7.511265 2.454327 0.000000 1.400125 7.347852 8.911163 5.090978 7.188896 6.454315 6.620056 4.340084 7.379312 5.258506 2.852417 8.612777 8.734532 9.278913 7.114778 2.443781 2.441002 7.676568 1.417927 1.419030 0.000000 1.466200 9.800580 11.330867 7.116897 9.414820 8.496230 8.989031 6.611756 9.189385 7.658867 5.158603 10.811216 10.585624 11.321158 8.597169 4.895608 4.301634 10.106310 3.726473 2.894960 2.453345 0.000000 6.379915 2.261184 3.909926 3.411787 3.443049 3.869435 2.144009 2.201963 5.315597 1.090055 2.797497 4.691133 6.141198 5.884966 6.173663 2.700131 4.206024 2.654500 4.047241 5.187941 5.123763 7.575468 0.000000 10.665126 4.129773 2.169015 4.666461 2.183030 3.476886 2.804909 4.950818 3.970089 4.190484 6.428998 1.091302 3.453376 2.170096 5.483458 7.186287 7.343361 2.733587 8.583715 8.722114 9.276074 11.557471 4.899689 0.000000 10.842791 7.675481 6.359049 4.564391 3.942889 3.443087 5.388883 5.781902 2.158294 6.139270 6.994821 3.442517 1.096324 2.185690 2.749142 8.302552 7.086617 6.367437 9.456506 8.406161 9.509263 11.218480 7.215754 4.346644 0.000000 11.768087 6.528275 4.665948 5.308451 3.440559 3.928979 4.706959 6.138709 3.446551 5.897384 7.583202 2.159204 2.184611 1.095692 4.727908 8.651748 8.115895 5.120754 9.978090 9.519114 10.373449 12.413312 6.830998 2.498455 2.502655 0.000000 9.348495 8.339649 7.626535 3.915948 4.684708 3.482975 5.930438 5.272936 2.167854 6.154596 6.077368 4.898736 2.646677 4.072647 1.103517 7.495890 5.710856 7.250729 8.402754 6.850332 8.128206 9.476168 7.222430 5.969733 2.386407 4.741811 0.000000 7.847243 7.539858 7.244313 2.797893 4.245622 2.868539 5.213427 4.064929 2.169852 5.128279 4.678153 4.896112 3.276141 4.505525 1.104705 6.086579 4.242139 6.639260 6.926186 5.370200 6.628420 8.019144 6.127994 5.967401 3.522746 5.401151 1.795806 0.000000 7.837715 7.533412 7.243838 2.790610 4.243005 2.865013 5.208942 4.056724 2.169857 5.121567 4.668650 4.895981 3.278825 4.507462 1.104643 6.071125 4.240719 6.635776 6.911226 5.367600 6.618985 8.016502 6.121334 5.967470 3.527152 5.404151 1.795994 1.766079 0.000000 4.528041 4.046874 5.924496 4.144786 5.139581 5.108355 4.046538 2.806199 6.463250 2.701309 2.197278 6.505626 7.542015 7.561428 6.930545 1.094421 3.440111 4.671602 2.146334 3.919514 3.422089 5.841034 2.024596 6.849337 8.550046 8.579808 8.032572 6.698606 6.679456 0.000000 4.666607 6.799679 7.497630 2.418860 4.909363 3.712117 5.032846 2.683564 4.222381 4.114659 2.158239 6.175667 5.621398 6.456857 3.706873 3.419671 1.094023 6.465380 3.909110 2.178210 3.438833 4.974437 4.721889 7.085143 6.249799 7.532716 4.694175 3.249910 3.259031 4.338098 0.000000 2.560103 6.453445 8.408571 5.883738 7.423964 7.097706 6.470826 4.736173 8.293080 5.083383 3.462840 8.835180 9.528948 9.768836 8.391119 2.182957 3.909095 7.156807 1.094030 3.436533 2.166175 4.023400 4.509735 9.272407 10.447468 10.828606 9.473234 7.997774 7.980003 2.486019 5.003022 0.000000 2.791693 8.472984 9.599570 4.840444 7.282556 6.184170 7.146033 4.680165 6.708414 5.972412 3.452572 8.611113 8.107621 8.956077 6.019810 3.919451 2.166613 8.455004 3.453524 1.094101 2.194277 2.594216 6.223777 9.464535 8.678385 10.034169 6.882840 5.454508 5.457593 5.013584 2.502159 4.348153 0.000000 9.415250 0.994653 2.350492 5.960770 4.515973 5.722324 3.260890 5.121689 7.012632 3.688210 6.008232 4.967836 7.253943 6.362823 8.284802 5.808666 7.399261 1.960711 7.034176 8.409680 8.251016 10.698624 3.223011 4.444919 8.322793 6.928088 9.165878 8.437805 8.432490 4.888164 7.794026 7.214838 9.446034 0.000000 2.133945 9.978685 11.396799 6.988784 9.341935 8.349500 9.016918 6.607793 8.949125 7.732274 5.214908 10.710168 10.342867 11.143180 8.271254 5.130834 4.230812 10.194792 4.099224 2.883658 2.780020 1.107117 7.741518 11.498922 10.924547 12.226187 9.104508 7.788368 7.580946 6.119144 4.772510 4.523873 2.389120 10.898435 0.000000 2.048805 10.599309 12.235740 8.178212 10.435462 9.558937 9.941434 7.609234 10.280459 8.585515 6.135835 11.842628 11.675255 12.388669 9.696513 5.714534 5.366549 10.997337 4.430359 3.966394 3.327389 1.099652 8.414250 12.559986 12.316339 13.482433 10.571019 9.112157 9.108541 6.576645 6.069995 4.485888 3.688326 11.463891 1.804671 0.000000 2.133443 9.959042 11.378824 6.986888 9.333904 8.346735 9.003940 6.599980 8.951716 7.718724 5.207592 10.702627 10.344468 11.140018 8.280686 5.123304 4.225458 10.177619 4.093042 2.880112 2.775653 1.107063 7.723457 11.488362 10.929331 12.222971 9.117348 7.590888 7.799056 6.111462 4.768333 4.518306 2.389670 10.876707 1.810077 1.804879 0.000000 C18H15NO3 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 0 278.1974999999998 AuxInfo=1/0/N:15,22,14,13,12,16,17,19,20,10,9,11,21,5,7,8,6,18,4,2,3,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s7s8;s8;s5;s9;s12s13;s9;s11;s11;s2s3s7;s16;s17;s1s19s20;s1;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;s20;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834269 0.1465461 0.1126195 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= 13203 NPrTT= 68403 LenC2= 11068 LenP2D= 35298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.06D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.767964100555 -973.877459688819 -0.109495588264 -973.938605018081 -0.061145329262 -973.336753320850 0.601851697231 -974.052071585527 -0.715318264677 -974.099447299404 -0.047375713877 -974.104530052770 -0.005082753366 -974.105042264508 -0.000512211737 -974.105142477080 -0.000100212573 -974.105151941131 -0.000009464051 -974.105224253201 -0.000072312070 -974.105230401543 -0.000006148342 -974.105224427579 0.000005973964 -974.105231155300 -0.000006727721 -974.105231439175 -0.000000283875 -974.105231440425 -0.000000001250 -974.105231440668 -0.000000000243 -974.105231440743 -0.000000000075 -974.105231440739 0.000000000004 -974.105231441 19 9.693763762896e+02 -5.504367927932e+03 1.944187360920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.38D+03 2.19D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.51D+02 2.81D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.57D+00 1.12D-01. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 8.10D-04 2.34D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.34D-07 4.40D-05. 21 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.92D-11 3.79D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.24D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.914 -20.229 250.922 0.034 -0.334 90.252 804.609 -71.927 534.774 0.510 -1.150 140.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4049.200S 2018-03-28T21:35:38.000+02:00 -18.81631 -18.80015 -18.77491 -14.00048 -10.04859 -9.97156 -9.95649 -9.95514 -9.94709 -9.94612 -9.93212 -9.92474 -9.91947 -9.91614 -9.91383 -9.91166 -9.91102 -9.90851 -9.90808 -9.90754 -9.90300 -9.88636 -1.02388 -0.97556 -0.94189 -0.87406 -0.78664 -0.77354 -0.75735 -0.71099 -0.69664 -0.68572 -0.67547 -0.64205 -0.62571 -0.61755 -0.58298 -0.57027 -0.55374 -0.53210 -0.52146 -0.49120 -0.48047 -0.46953 -0.45691 -0.44006 -0.42402 -0.41871 -0.41472 -0.41240 -0.40931 -0.40834 -0.39357 -0.38368 -0.38158 -0.37936 -0.37084 -0.36183 -0.35678 -0.35043 -0.34247 -0.34040 -0.33344 -0.31812 -0.31328 -0.31195 -0.30671 -0.28422 -0.28416 -0.28085 -0.27339 -0.24194 -0.23919 -0.23221 -0.21135 -0.20709 -0.18962 -0.11552 -0.06972 -0.04656 -0.04075 -0.02254 0.01382 0.03388 0.03809 0.04805 0.08335 0.08668 0.09860 0.10744 0.10782 0.11423 0.13431 0.13663 0.13954 0.14410 0.14690 0.15403 0.15723 0.15927 0.16346 0.16546 0.17219 0.18196 0.18231 0.19217 0.19807 0.20302 0.21325 0.22542 0.22599 0.23330 0.23606 0.24223 0.24933 0.25510 0.26014 0.26381 0.27052 0.27402 0.28627 0.28663 0.29277 0.29621 0.29729 0.30659 0.30868 0.31223 0.32339 0.33020 0.33354 0.34484 0.34543 0.35628 0.35843 0.36343 0.36662 0.36842 0.37769 0.38198 0.38433 0.38948 0.39609 0.39803 0.40321 0.41557 0.41580 0.42270 0.42701 0.42893 0.43400 0.44445 0.44881 0.45371 0.46634 0.47241 0.47759 0.49851 0.50785 0.51553 0.52144 0.52292 0.56205 0.56912 0.56996 0.58086 0.59019 0.60489 0.61300 0.63114 0.63751 0.65012 0.65452 0.65824 0.67455 0.69397 0.70101 0.70915 0.72549 0.74366 0.76928 0.77754 0.78621 0.78702 0.78741 0.81404 0.83366 0.84760 0.86862 0.87634 0.89551 0.90289 0.91640 0.94733 0.95445 0.96118 0.98647 0.99222 1.01464 1.01667 1.03967 1.04029 1.05672 1.06964 1.07594 1.08097 1.09300 1.10168 1.11513 1.13359 1.16300 1.18400 1.19311 1.19830 1.21941 1.25663 1.27063 1.31703 1.33133 1.35100 1.35999 1.44871 1.46767 1.51051 1.52798 1.60841 1.74318 1.77682 22.25388 22.40820 22.48093 22.50630 22.51255 22.55343 22.57239 22.58087 22.60358 22.62355 22.65992 22.69862 22.70608 22.72529 22.73705 22.77081 22.78874 22.79768 31.57269 41.45663 41.54300 41.54991 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 O O O N C C 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 -0.259409 -0.443711 -0.255256 -0.033887 0.304869 -0.295175 0.174604 0.055593 0.431157 -0.384073 0.356298 -0.389937 -0.439750 -0.244617 -0.803472 -0.356199 -0.383081 0.113258 -0.379701 -0.356370 0.321185 -0.536833 0.270066 0.298994 0.237283 0.229375 0.211598 0.241226 0.241776 0.222063 0.277515 0.251174 0.240889 0.388069 0.223779 0.246834 0.223868 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 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.259409 -0.055642 -0.255256 -0.033887 0.304869 -0.295175 0.174604 0.055593 0.431157 -0.114007 0.356298 -0.090943 -0.202466 -0.015242 -0.108872 -0.134136 -0.105566 0.113258 -0.128527 -0.115481 0.321185 0.157648 0.00000 -9.34811788e-01 -4.57957262e-01 1.15016451e-02 4.07914243e+02 -2.02290795e+01 2.50921955e+02 3.36232196e-02 -3.33523355e-01 9.02519626e+01 -4.6439 -0.0006 -0.0005 -0.0004 3.0847 5.5370 18.1776 35.8833 44.7359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0738 35.8810 44.7256 68.0127 72.8739 100.8268 125.7542 146.8338 167.9758 182.2908 198.3632 200.3702 230.6411 246.9446 279.5394 280.6626 316.0456 362.5890 372.8359 412.3869 413.9857 435.2913 461.1936 501.5459 503.1221 530.5565 547.8539 554.9651 555.5337 589.2035 606.0680 621.8231 632.6894 683.8543 694.0763 734.4597 754.7175 768.7902 787.0500 818.5933 825.1534 834.6810 842.1864 845.0621 874.2043 926.5729 934.1256 960.2240 977.3149 985.8226 987.3999 998.9156 1001.0778 1025.0931 1049.7203 1060.6506 1097.6483 1112.0482 1113.3977 1127.1695 1158.9316 1177.1643 1185.4146 1217.7653 1236.1092 1254.9279 1279.0035 1290.1148 1305.6286 1325.8032 1342.9586 1369.7271 1377.7829 1400.2609 1416.6351 1422.0931 1438.7097 1443.5846 1453.0970 1468.5704 1472.6960 1473.9125 1494.8012 1515.9180 1545.5138 1576.7252 1584.4888 1610.9690 1621.3309 1636.5242 2964.0326 2988.0866 3053.7718 3070.8285 3091.5067 3125.3790 3127.9509 3146.0986 3149.1361 3150.0903 3168.4603 3172.5331 3189.5417 3200.2310 3532.1002 3.5791 7.2179 6.2875 4.2367 5.2506 3.8384 1.0845 4.0910 5.7816 4.7588 3.0587 3.7888 1.2724 7.1151 3.4937 3.5674 6.0480 5.1549 8.7069 2.9467 4.5368 3.7212 4.6534 3.0000 4.8530 6.0434 2.3482 5.4074 3.3601 5.5921 1.5629 5.4795 7.0890 3.3726 5.9465 4.2653 4.6921 5.9315 1.7475 1.3164 2.3026 7.2156 1.7276 5.6113 6.1883 1.3740 1.6119 1.3734 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