Gaussian 09 GINC-KIMIK2071 CBGUSER 000280406 EM64L-G09RevD.01 24-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 332.2911999999998 0 1 AuxInfo=1/0/N:25,15,16,17,18,11,12,13,14,23,24,20,21,22,19,6,7,8,9,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:41SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s19;s19;;s20s22;s21s22;s22;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30747.inp" -scrdir="/scratch/" chk=000280406.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280406 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 32 16 16 14 14 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 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 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 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 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 2 3 5 19 5 10 34 7 8 11 9 12 10 13 10 14 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 21 23 35 24 36 23 24 25 37 38 39 40 41 1.4496 1.4373 1.756 1.7111 1.348 1.3038 1.0351 1.4718 1.4333 1.3849 1.4352 1.3845 1.4905 1.3842 1.4884 1.3843 1.4086 1.0871 1.4088 1.0873 1.4087 1.0881 1.4093 1.0894 1.3936 1.089 1.3926 1.0893 1.089 1.0893 1.4007 1.4016 1.3946 1.0965 1.393 1.0972 1.4058 1.4073 1.4911 1.0885 1.0885 1.0992 1.1021 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 2 2 2 3 3 5 5 1 1 4 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 22 22 22 39 39 40 1 1 1 1 1 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 5 19 5 19 19 10 4 34 34 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 20 21 21 23 35 35 24 36 36 24 25 25 22 37 37 22 38 38 39 40 41 40 41 41 119.8159 100.3424 110.5954 108.8307 110.9581 104.7257 123.1239 114.6489 122.4654 122.1682 108.3137 131.2077 120.4785 108.3439 130.911 120.745 108.8551 120.7982 130.3464 108.8156 120.2833 130.9011 120.9945 133.3341 105.6714 118.4401 121.1471 120.4128 118.4629 121.138 120.3991 118.2855 120.9092 120.8048 118.6533 121.6151 119.7316 120.9877 119.1536 119.8586 120.8994 119.1923 119.9083 121.0099 119.1284 119.8616 120.9561 119.1051 119.9388 120.3121 119.9047 119.7828 120.2184 120.0225 119.759 120.2648 119.9154 119.8189 119.5476 120.2601 120.1883 120.108 119.829 120.063 120.0782 119.8967 120.0251 112.6172 110.6073 112.6114 106.8948 106.8783 106.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 19 19 2 2 3 3 5 5 10 10 5 5 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 21 21 1 1 20 20 19 19 35 35 19 19 36 36 24 24 25 25 23 23 25 25 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 19 19 19 19 19 19 5 5 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 4 34 4 34 4 34 20 21 20 21 20 21 1 34 8 9 9 12 9 12 10 13 10 13 15 26 15 26 10 14 10 14 16 27 16 27 4 9 4 9 17 28 17 28 4 8 4 8 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 23 35 23 35 24 36 24 36 22 37 22 37 22 38 22 38 20 37 20 37 21 38 21 38 39 40 41 39 40 41 -171.3083 18.2107 62.0903 -108.3907 -56.6197 132.8992 -172.3167 7.4357 -36.8594 142.893 80.4017 -99.8458 -175.1352 -4.6227 -178.699 1.272 -0.0298 179.8943 -179.8765 0.0476 0.1164 -179.7058 179.9826 0.1603 179.7711 -0.1356 -0.0599 -179.9666 -0.0687 179.9649 179.998 0.0317 -179.9036 0.038 0.0126 179.9542 179.8233 -0.1548 -0.377 179.6449 -0.1387 179.6065 -179.9179 -0.1728 -179.8381 0.1361 0.1235 -179.9023 -0.0696 179.9825 179.9725 0.0246 -0.0555 -179.9382 179.852 -0.0308 -0.0173 179.942 -179.9593 -0.0001 0.0231 179.8872 -179.7223 0.1418 0.0655 -179.8985 -179.9856 0.0504 0.0757 -179.7874 179.9576 0.0945 -0.022 179.9417 -179.9809 -0.0173 179.5928 -0.3972 -0.1599 179.85 -179.5737 0.0936 0.18 179.8474 0.0598 179.9551 -179.9501 -0.0548 -0.0997 179.9621 -179.7674 0.2944 0.021 -179.8741 179.2863 -0.6088 -0.001 179.9371 -179.2669 0.6713 150.7455 -89.7163 29.7991 -29.9939 89.5443 -150.9403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14558 LenP2D= 44888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00618 0.00750 0.01131 0.01352 0.01524 0.01555 0.01647 0.01711 0.01795 0.01875 0.01893 0.02017 0.02022 0.02035 0.02054 0.02073 0.02074 0.02083 0.02086 0.02089 0.02110 0.02114 0.02128 0.02130 0.02135 0.02140 0.02165 0.02179 0.02190 0.02205 0.02283 0.03219 0.04860 0.06471 0.07162 0.07329 0.10356 0.10416 0.12637 0.13029 0.15244 0.15953 0.15969 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16018 0.16071 0.16252 0.17158 0.18253 0.21805 0.22001 0.22009 0.22028 0.22493 0.22691 0.22782 0.23670 0.24227 0.24525 0.24606 0.24980 0.25002 0.25110 0.25387 0.28652 0.30800 0.32093 0.33426 0.33573 0.33768 0.33870 0.33995 0.34075 0.34783 0.34890 0.34902 0.34926 0.34937 0.34987 0.34994 0.35012 0.35072 0.35135 0.35399 0.35986 0.37469 0.38884 0.41240 0.41520 0.41593 0.41824 0.43026 0.43515 0.44122 0.44965 0.45346 0.45578 0.45775 0.45927 0.46681 0.46986 0.47346 0.48265 0.49498 0.51268 0.61755 0.68026 0.99076 RFO step: Lambda=-5.45912506D-08. 1 2 3 0.00252218 0.00000197 0.00000000 0.00000130 0.00000006 0.00000006 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 R41 R42 R43 R44 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 A71 A72 A73 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.07921 3.07188 3.75456 3.53905 2.54665 2.50726 1.97536 2.79365 2.70287 2.66127 2.71566 2.65815 2.80054 2.65769 2.80817 2.66722 2.67814 2.07047 2.67956 2.07003 2.67641 2.06784 2.67913 2.06877 2.68119 2.07054 2.67573 2.07033 2.07020 2.06954 2.65224 2.65343 2.66853 2.06806 2.66708 2.06844 2.68381 2.68552 2.86721 2.07090 2.07099 2.08575 2.09245 2.08544 2.14436 1.75020 1.92054 1.94251 1.89274 1.77578 2.15446 1.96485 1.79780 2.09464 1.88836 2.29587 2.09895 1.89548 2.28693 2.10066 1.89366 2.11534 2.27383 1.88186 2.10242 2.29850 2.12418 2.29423 1.86472 2.07075 2.11464 2.09779 2.07591 2.11049 2.09677 2.06553 2.10030 2.11735 2.07356 2.12965 2.07921 2.10917 2.08866 2.08535 2.10803 2.08944 2.08564 2.10661 2.09056 2.08601 2.10524 2.08848 2.08944 2.06024 2.06337 2.15939 2.05105 2.10313 2.12880 2.05106 2.10621 2.12565 2.07285 2.10655 2.10371 2.11597 2.08100 2.08621 2.11596 2.08103 2.08620 1.94764 1.93165 1.94870 1.87189 1.88799 1.87254 2.83621 0.55514 0.54112 -1.73994 -1.47186 2.53026 -2.73443 0.38702 -0.34453 2.77692 1.70474 -1.45700 -2.81645 -0.69683 3.09829 -0.02896 0.00167 -3.12318 -3.14022 0.01812 -0.02283 -3.13873 3.11902 0.00312 -3.13890 0.00495 0.00237 -3.13697 0.02003 -3.09452 -3.13620 0.03243 3.11505 -0.02088 -0.00816 3.13910 -3.09560 0.03477 0.01718 -3.13564 -0.00667 3.13051 -3.11632 0.02086 3.09536 -0.03349 -0.07744 3.07689 -0.03265 3.06639 -3.13977 -0.04073 -0.00419 3.14086 3.13518 -0.00296 -0.01507 3.13963 3.12091 -0.00758 0.00483 -3.13967 -3.13230 0.00638 0.00950 -3.14061 -3.09079 0.04228 0.00057 -3.13812 3.13872 0.00003 0.01459 -3.11848 -3.14008 0.01003 3.12643 0.00608 0.00617 -3.11417 -3.12473 -0.00723 -0.00451 3.11299 0.00255 -3.13834 3.12256 -0.01833 -0.00591 3.13354 -3.12313 0.01632 -0.01238 3.12851 3.11608 -0.02622 0.01412 -3.12532 -3.11436 0.02939 2.61314 -1.58687 0.49782 -0.54182 1.54136 -2.65714 0.00008 -0.00010 -0.00001 0.00006 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -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 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-0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00022 -0.00003 -0.00021 -0.00026 0.00012 0.00014 -0.00009 -0.00032 -0.00029 -0.00012 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00008 -0.00017 0.00016 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00007 -0.00003 -0.00003 0.00006 0.00004 0.00002 -0.00005 0.00001 0.00003 -0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00007 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00210 -0.00152 -0.00218 -0.00160 -0.00229 -0.00171 -0.00131 -0.00115 -0.00109 -0.00092 -0.00127 -0.00111 0.00029 -0.00053 0.00035 0.00005 -0.00019 -0.00010 -0.00006 0.00003 0.00027 0.00016 0.00016 0.00005 -0.00017 -0.00011 -0.00002 0.00004 0.00003 -0.00007 -0.00005 -0.00015 -0.00004 -0.00005 0.00006 0.00005 -0.00049 -0.00025 -0.00037 -0.00013 -0.00004 -0.00002 -0.00018 -0.00015 0.00040 0.00013 0.00051 0.00024 0.00011 0.00042 -0.00001 0.00030 0.00000 0.00003 -0.00006 -0.00003 0.00007 0.00002 0.00007 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00029 -0.00028 0.00001 0.00002 -0.00003 -0.00002 -0.00010 -0.00012 -0.00006 -0.00007 0.00020 0.00013 0.00002 -0.00004 -0.00021 -0.00016 -0.00004 0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00121 -0.00122 -0.00121 -0.00120 -0.00121 -0.00119 3.07931 3.07170 3.75494 3.53914 2.54670 2.50738 1.97532 2.79364 2.70285 2.66128 2.71569 2.65814 2.80057 2.65770 2.80808 2.66721 2.67810 2.07046 2.67952 2.07002 2.67637 2.06783 2.67910 2.06876 2.68121 2.07053 2.67573 2.07032 2.07019 2.06953 2.65221 2.65339 2.66854 2.06806 2.66709 2.06844 2.68380 2.68551 2.86720 2.07089 2.07098 2.08575 2.09244 2.08542 2.14458 1.75017 1.92033 1.94225 1.89286 1.77592 2.15437 1.96453 1.79751 2.09452 1.88835 2.29589 2.09895 1.89548 2.28687 2.10071 1.89367 2.11536 2.27381 1.88187 2.10235 2.29857 2.12401 2.29439 1.86473 2.07074 2.11463 2.09782 2.07591 2.11043 2.09684 2.06549 2.10027 2.11741 2.07359 2.12967 2.07916 2.10918 2.08869 2.08531 2.10800 2.08949 2.08562 2.10663 2.09060 2.08596 2.10526 2.08847 2.08942 2.06022 2.06332 2.15945 2.05101 2.10319 2.12878 2.05103 2.10621 2.12568 2.07289 2.10652 2.10370 2.11596 2.08101 2.08622 2.11594 2.08104 2.08620 1.94764 1.93164 1.94870 1.87189 1.88798 1.87256 2.83411 0.55363 0.53894 -1.74155 -1.47414 2.52856 -2.73574 0.38587 -0.34562 2.77600 1.70347 -1.45810 -2.81616 -0.69735 3.09864 -0.02892 0.00148 -3.12328 -3.14027 0.01815 -0.02256 -3.13856 3.11918 0.00317 -3.13907 0.00484 0.00235 -3.13693 0.02006 -3.09459 -3.13625 0.03229 3.11500 -0.02094 -0.00810 3.13915 -3.09609 0.03451 0.01682 -3.13576 -0.00671 3.13049 -3.11650 0.02070 3.09576 -0.03336 -0.07693 3.07713 -0.03254 3.06682 -3.13978 -0.04042 -0.00419 3.14089 3.13511 -0.00299 -0.01500 3.13965 3.12098 -0.00755 0.00484 -3.13967 -3.13231 0.00636 0.00952 -3.14058 -3.09108 0.04200 0.00058 -3.13810 3.13869 0.00001 0.01449 -3.11859 -3.14014 0.00996 3.12662 0.00621 0.00619 -3.11421 -3.12494 -0.00739 -0.00455 3.11301 0.00254 -3.13836 3.12262 -0.01828 -0.00588 3.13356 -3.12315 0.01629 -0.01238 3.12852 3.11609 -0.02619 0.01411 -3.12533 -3.11439 0.02937 2.61193 -1.58809 0.49662 -0.54302 1.54015 -2.65833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.009164 0.002522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.479316e-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 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 2 3 5 19 5 10 34 7 8 11 9 12 10 13 10 14 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 21 23 35 24 36 23 24 25 37 38 39 40 41 1.6294 1.6256 1.9868 1.8728 1.3476 1.3268 1.0453 1.4783 1.4303 1.4083 1.4371 1.4066 1.482 1.4064 1.486 1.4114 1.4172 1.0956 1.418 1.0954 1.4163 1.0943 1.4177 1.0947 1.4188 1.0957 1.4159 1.0956 1.0955 1.0952 1.4035 1.4041 1.4121 1.0944 1.4114 1.0946 1.4202 1.4211 1.5173 1.0959 1.0959 1.1037 1.1073 1.1036 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 2 2 2 3 3 5 5 1 1 4 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 22 22 22 39 39 40 1 1 1 1 1 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 5 19 5 19 19 10 4 34 34 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 20 21 21 23 35 35 24 36 36 24 25 25 22 37 37 22 38 38 39 40 41 40 41 41 122.863 100.279 110.0388 111.2977 108.4459 101.7447 123.4414 112.5775 103.0066 120.0139 108.1951 131.5438 120.2611 108.6028 131.0313 120.3592 108.499 121.1999 130.281 107.8228 120.4599 131.6943 121.7063 131.4494 106.8404 118.6454 121.1599 120.1946 118.9409 120.9222 120.1361 118.3459 120.3385 121.3152 118.8061 122.0198 119.13 120.8464 119.6712 119.482 120.781 119.7164 119.4984 120.7001 119.7803 119.5194 120.6213 119.6609 119.716 118.0433 118.2221 123.7237 117.5164 120.5004 121.9715 117.5174 120.6772 121.7905 118.7656 120.6962 120.5338 121.2363 119.2325 119.5312 121.2354 119.2343 119.5302 111.5914 110.6755 111.6522 107.2515 108.1738 107.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 3 3 19 19 2 2 3 3 5 5 10 10 5 5 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 21 21 1 1 20 20 19 19 35 35 19 19 36 36 24 24 25 25 23 23 25 25 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 19 19 19 19 19 19 5 5 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 4 34 4 34 4 34 20 21 20 21 20 21 1 34 8 9 9 12 9 12 10 13 10 13 15 26 15 26 10 14 10 14 16 27 16 27 4 9 4 9 17 28 17 28 4 8 4 8 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 23 35 23 35 24 36 24 36 22 37 22 37 22 38 22 38 20 37 20 37 21 38 21 38 39 40 41 39 40 162.5027 31.8074 31.0039 -99.6914 -84.3313 144.9734 -156.6715 22.1745 -19.7399 159.1061 97.6742 -83.4798 -161.3706 -39.9252 177.5191 -1.6595 0.0957 -178.9451 -179.9212 1.038 -1.3081 -179.8359 178.7066 0.1787 -179.8455 0.2836 0.1359 -179.735 1.1477 -177.3032 -179.6909 1.8582 178.4791 -1.1965 -0.4673 179.8571 -177.3649 1.9919 0.9845 -179.6587 -0.382 179.3649 -178.5519 1.195 177.3512 -1.9187 -4.4371 176.2929 -1.8707 175.6914 -179.8955 -2.3334 -0.2399 179.9581 179.6323 -0.1697 -0.8633 179.8877 178.8149 -0.4341 0.2767 -179.89 -179.4675 0.3657 0.5445 -179.9437 -177.0893 2.4226 0.0329 -179.8008 179.8353 0.0016 0.8359 -178.6757 -179.9135 0.5749 179.131 0.3484 0.3535 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 332.2911999999998 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9.887093 10.213073 7.489847 8.141100 9.783467 10.388395 8.667367 9.438061 2.797193 2.468014 2.468125 0.000000 4.130682 5.248385 4.492729 5.084878 4.991056 8.119687 8.463009 6.776843 7.423049 6.224911 9.054128 9.737797 6.470122 7.859178 8.815905 10.071742 7.608428 9.223483 2.407329 1.412123 2.836740 1.420213 0.000000 4.132125 4.544774 5.222057 5.513064 4.874196 8.777376 8.710528 7.594304 7.468958 6.639400 9.926779 9.792358 7.722691 7.461463 10.017877 9.783955 9.007168 8.706688 2.407222 2.836676 1.411359 1.421116 2.445217 0.000000 6.187008 6.915979 6.873840 7.142855 6.878648 10.010938 10.222033 8.788924 9.172261 8.176213 10.945366 11.374238 8.586233 9.407138 10.773450 11.566849 9.658587 10.654563 4.314242 3.857087 3.855639 1.517263 2.553257 2.551973 0.000000 8.535317 9.534830 8.452685 5.798185 6.893025 2.186427 2.960449 3.462676 4.296878 4.549215 1.095645 3.184406 3.964152 5.430615 2.184218 4.595097 3.457555 5.539959 9.250766 9.235481 10.081573 10.868694 10.085931 10.857707 11.911026 0.000000 8.398702 8.989508 8.712850 5.847508 6.516331 2.945329 2.182232 4.275124 3.466820 4.543349 3.174706 1.095413 5.415008 3.959097 4.585800 2.184075 5.527693 3.454182 9.285710 9.658461 9.851603 11.101216 10.577912 10.753387 12.221908 2.670882 0.000000 4.880770 6.392690 4.386875 2.895497 4.178844 3.462589 4.528900 2.174853 4.299729 2.923273 3.962752 5.911753 1.094255 5.563491 3.461795 6.878444 2.194146 6.734333 5.177879 4.684242 6.352826 6.672356 5.557119 7.005592 7.777408 5.058344 6.398550 0.000000 4.436016 4.452648 5.484906 3.198672 2.663552 4.562760 3.477002 4.345364 2.197530 2.986117 5.945127 3.957247 5.600588 1.094749 6.911602 3.444635 6.768584 2.172445 5.377707 6.328570 5.561809 7.487130 7.319848 6.677090 8.779402 6.429802 5.052242 5.836250 0.000000 8.869684 10.162058 8.437760 6.298511 7.602872 3.424723 4.790787 3.904066 5.777732 5.364788 2.178613 5.479780 3.450275 7.130540 1.095680 6.889089 2.178016 7.600250 9.363026 8.977385 10.384647 10.704264 9.708010 11.008031 11.632716 2.510646 5.149510 4.361197 7.961721 0.000000 8.520162 8.667443 9.182670 6.453318 6.623359 4.787011 3.426637 5.769854 3.914626 5.375832 5.477911 2.179686 7.122972 3.448719 6.885672 1.095572 7.594459 2.175504 9.490247 10.189627 9.769846 11.390760 11.122393 10.744873 12.543561 5.153223 2.511015 7.928851 4.338886 7.575204 0.000000 7.387463 8.871697 6.745716 5.224100 6.563215 3.915259 5.369039 3.420093 5.786976 4.780726 3.452481 6.508927 2.178818 7.189873 2.178273 7.779310 1.095500 8.071215 7.664969 7.027291 8.815327 8.850032 7.702466 9.344458 9.757758 4.353123 6.579074 2.529194 7.741966 2.497838 8.685983 0.000000 6.884552 6.704259 7.848490 5.454374 5.133001 5.374299 3.918364 5.791173 3.428946 4.802556 6.515639 3.451339 7.188114 2.178539 7.782155 2.177512 8.070441 1.095153 7.852104 8.798035 7.917632 9.819243 9.734184 8.957268 11.020769 6.590574 4.351739 7.705488 2.492937 8.691057 2.498279 9.141804 0.000000 2.444387 2.673365 3.429409 2.078001 1.045316 4.907376 4.345011 4.132277 2.948529 2.697547 6.283917 5.273868 5.035156 2.756812 6.905928 5.147681 6.380461 4.065329 3.772933 4.738116 4.286963 6.306573 5.932745 5.583619 7.748873 7.024088 6.319739 4.916631 2.096381 7.995170 6.134477 7.185114 4.477008 0.000000 2.926841 4.417224 2.629629 3.748220 3.905271 6.806793 7.273680 5.387083 6.294056 4.935479 7.715599 8.626867 4.981676 6.924514 7.426394 9.089265 6.163518 8.338798 2.174078 1.094373 3.457462 3.468879 2.197340 3.930590 4.748905 8.785194 9.434993 3.984539 6.517788 8.335589 10.177976 6.266179 8.970797 4.818911 0.000000 2.935081 2.701572 4.420734 4.704478 3.636268 8.130025 7.776677 7.065005 6.391171 5.818259 9.432978 8.736829 7.511720 6.094048 9.767081 8.513273 8.905399 7.285933 2.176684 3.458793 1.094570 3.468126 3.930909 2.194926 4.745371 10.291705 9.781926 6.944856 5.148820 10.833110 9.430590 9.435217 7.394922 4.012806 4.346360 0.000000 4.988676 6.216709 5.079667 5.693610 5.803714 8.453225 8.961666 7.096904 8.039867 6.757161 9.252576 10.275324 6.583578 8.613974 8.852499 10.729394 7.580862 9.978910 3.403287 2.169445 3.932600 2.179954 1.095872 3.439262 2.757515 10.303364 11.046540 5.618608 8.165958 9.663594 11.790776 7.522848 10.560139 6.784384 2.526979 5.026707 0.000000 4.991059 5.138064 6.196446 6.364078 5.625715 9.552356 9.375832 8.442570 8.117068 7.427164 10.728180 10.369300 8.658443 7.962551 10.892357 10.247394 9.940347 9.118520 3.403342 3.932566 2.168819 2.180796 3.439140 1.095921 2.755061 11.616295 11.345954 7.995810 7.121711 11.886848 11.153481 10.313818 9.259808 6.236727 5.026395 2.523404 4.346083 0.000000 6.677845 7.176099 7.482049 7.874115 7.453082 10.856777 10.961497 9.656797 9.845439 8.934235 11.850983 12.063843 9.542161 9.946335 11.749219 12.148493 10.659576 11.156891 4.836203 4.613465 4.111036 2.180093 3.423956 2.719774 1.103732 12.798769 12.950400 8.748599 9.234471 12.634235 13.095530 10.799625 11.428032 8.242469 5.573108 4.831880 3.745181 2.516262 0.000000 6.647450 7.438294 7.398341 7.200512 7.036444 9.782153 9.999468 8.642196 9.034708 8.102981 10.663929 11.104601 8.462078 9.292159 10.507853 11.320073 9.465597 10.478087 4.805308 4.351729 4.336161 2.171291 3.088540 3.068365 1.107277 11.587949 11.907611 7.739772 8.735785 11.334769 12.267633 9.582493 10.861928 7.930821 5.208261 5.184106 3.206562 3.172606 1.780218 0.000000 6.679355 7.524084 7.132788 7.649117 7.501280 10.456260 10.799401 9.183994 9.803110 8.698080 11.307516 12.010892 8.818457 10.151929 11.002087 12.299540 9.812193 11.439015 4.838108 4.107962 4.619698 2.180726 2.713277 3.431630 1.103569 12.306263 12.822383 7.938209 9.570425 11.808354 13.303568 9.789392 11.866892 8.411964 4.828673 5.580286 2.503006 3.755754 1.787709 1.780513 0.000000 0.3097803 0.1067499 0.0938646 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14159 LenP2D= 43242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1427.34394413988 -1426.79019006166 0.553754078220 -1427.66699697819 -0.876806916526 -1427.68853245540 -0.021535477208 -1428.00486508956 -0.316332634164 -1428.04591786456 -0.041052774996 -1428.05381095751 -0.007893092954 -1428.05509923529 -0.001288277780 -1428.05525546009 -0.000156224803 -1428.05527027072 -0.000014810625 -1428.05527059292 -0.000000322204 -1428.05503868443 0.000231908489 -1428.05504922763 -0.000010543197 -1428.05504236769 0.000006859944 -1428.05505000839 -0.000007640707 -1428.05505031720 -0.000000308803 -1428.05505032107 -0.000000003874 -1428.05505032181 -0.000000000737 -1428.05505032193 -0.000000000127 -1428.05505032190 0.000000000034 -1428.05505032 20 1.424091627066e+03 -7.735547472338e+03 2.687093279844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. -2.02347991e-02 -1.49663938e+00 -1.69313436e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 7 6 6 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 1 -0.035808183 -0.084625038 -0.062937898 0.099193335 -0.068724119 0.136994898 -0.053534754 0.188270058 -0.001574712 0.010396662 0.008786243 -0.006009149 -0.037588539 -0.023350606 -0.002916586 0.013964811 0.001116106 0.011322507 0.010408436 0.011200513 -0.009913729 -0.000921117 -0.009177590 0.016205654 0.000995425 0.008669999 -0.015243458 -0.023973787 -0.008684481 -0.006733492 -0.008951813 -0.001530433 -0.005770831 -0.007559396 -0.005493045 0.002613022 0.004887377 0.006748050 -0.007547893 0.004793703 -0.003813943 0.011307169 -0.014012958 -0.005770954 -0.003254073 -0.012733463 -0.006265931 -0.001015303 0.009913027 0.009088680 -0.006774338 0.011793152 -0.000509526 0.012244188 0.024925695 -0.016259912 -0.058692434 -0.015407484 0.012476086 0.001019564 0.003643194 -0.008653709 0.019012072 0.003952691 -0.000916830 -0.004726794 0.000004731 0.000542615 0.000131793 0.000399460 0.000665816 -0.001772915 0.006179408 -0.003137035 -0.012218966 -0.005071857 -0.002865651 0.000221430 -0.004698799 -0.001409526 -0.001985106 0.003776681 0.002098598 -0.000177137 0.001494196 -0.002187115 0.005310436 -0.002954115 0.000455609 -0.003597743 -0.002079977 -0.002641347 0.002723404 -0.000095474 0.002300683 -0.004061952 0.000396675 -0.001880427 0.003754078 0.012396681 0.006441776 -0.002289362 0.001185091 -0.000235116 0.001573519 -0.001476027 0.001440308 0.000354760 -0.001143427 0.001927488 -0.003663445 0.003634809 -0.002303817 -0.000088244 0.002767250 -0.001486500 0.001708849 -0.001414872 -0.003005890 -0.001962790 -0.001676446 0.002699912 -0.001568996 0.188270058 0.027879227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1428.13267211364 -1428.13277802215 -0.000105908517 -1428.13275216392 0.000025858228 -1428.13277201318 -0.000019849251 -1428.13287722260 -0.000105209425 -1428.13288633773 -0.000009115133 -1428.13287471220 0.000011625537 -1428.13288696530 -0.000012253101 -1428.13288770052 -0.000000735219 -1428.13288770868 -0.000000008159 -1428.13288770951 -0.000000000839 -1428.13288770998 -0.000000000467 -1428.13288770996 0.000000000026 -1428.13288770996 -0.000000000003 -1428.13288771 14 1.421970633098e+03 -7.564640261173e+03 2.603513280267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 0.74109 1.22728 0.97879 1.00405 1.15261 0.59004 1.79751 1.79585 1.79679 0.20955 0.20927 0.20843 0.70031 0.68419 0.70532 0.47924 0.39543 0.36263 1.13287 0.85888 0.98115 1.01527 1.13872 1.20578 0.91253 0.45940 0.49731 0.33704 1.13289 0.85886 0.98416 1.01620 1.15101 0.89325 1.20667 0.45939 0.32037 0.48330 1.15972 0.83028 0.88661 0.73685 0.90391 0.98415 1.02028 0.00808 0.26148 0.12793 1.15971 0.83059 0.85756 0.89308 0.97860 0.98895 0.94633 0.25360 0.41924 0.16437 1.17433 0.81375 0.75243 0.45157 0.91899 0.83186 0.86431 -0.12862 0.09835 -0.00150 1.17435 0.81372 0.75483 0.45775 0.90311 0.83902 0.86339 -0.12651 0.07967 0.01326 1.17433 0.81376 0.75347 0.44371 0.88816 0.85045 0.87616 -0.15419 0.06255 0.02948 1.17432 0.81379 0.75048 0.44432 0.90305 0.84155 0.87043 -0.13443 0.08176 0.03829 1.17435 0.81383 0.76116 0.40227 0.85061 0.85026 0.88253 0.00872 0.28591 0.29553 1.17436 0.81404 0.75013 0.55371 0.92150 0.83370 0.86374 0.15336 0.20454 0.12998 1.17436 0.81403 0.75015 0.55963 0.92991 0.82949 0.86056 0.21021 0.14555 0.12941 1.17437 0.81402 0.75235 0.56510 0.92816 0.82900 0.85882 0.20624 0.18121 0.11894 1.17437 0.81402 0.75144 0.55935 0.93149 0.82887 0.85526 0.19165 0.14791 0.11195 1.17443 0.81414 0.75658 0.52283 0.91685 0.81802 0.86289 0.11973 0.12778 0.12017 1.17443 0.81413 0.75748 0.52416 0.90686 0.83119 0.85847 0.04507 0.19680 0.11932 1.17442 0.81415 0.75561 0.52406 0.89358 0.83135 0.87577 -0.01968 0.19714 0.18458 1.17441 0.81413 0.75431 0.53396 0.90132 0.83119 0.87078 0.02582 0.16681 0.18690 1.17444 0.81391 0.75166 0.58177 0.84175 0.88579 0.84858 0.08233 0.10495 -0.04453 1.17440 0.81404 0.75693 0.54111 0.87044 0.85158 0.88897 0.18748 0.20049 -0.05155 1.17439 0.81405 0.75655 0.53877 0.83610 0.82105 0.95507 0.06003 0.10710 0.17502 1.17447 0.81405 0.76359 0.38663 0.83646 0.81831 0.90307 -0.01565 0.01464 -0.14856 1.17440 0.81406 0.75367 0.55112 0.84519 0.83876 0.92529 0.11094 0.15049 0.19872 1.17440 0.81406 0.75371 0.55058 0.86561 0.84376 0.89983 0.21655 0.22149 0.01862 1.17419 0.81434 0.72356 0.73332 0.90795 0.92787 0.89956 0.20058 0.22975 0.18735 0.51613 0.23728 0.51582 0.23343 0.51341 0.21061 0.51704 0.24292 0.51570 0.25630 0.51540 0.25310 0.51562 0.25369 0.51528 0.25114 0.48326 0.19944 0.50647 0.20832 0.50740 0.21101 0.51415 0.24097 0.51418 0.24136 0.50913 0.25957 0.50526 0.25031 0.50931 0.25940 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 40 41 S O O N N C C 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 H 0.961654 -0.538947 -0.506108 0.080705 -0.492027 0.224525 0.227402 0.262120 0.216432 -0.325159 -0.399061 -0.403300 -0.428206 -0.366312 -0.233412 -0.227904 -0.230985 -0.259626 -0.040650 -0.233895 -0.238134 0.453001 -0.362654 -0.358609 -0.798436 0.246584 0.250752 0.275979 0.240037 0.228004 0.231504 0.230691 0.233580 0.317300 0.285216 0.281596 0.244874 0.244458 0.231291 0.244436 0.231281 0.00000 1.42876253e-01 -1.66681224e+00 -1.38934845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3632 -4.2366 -3.5314 5.5273 -120.7693 -159.0147 -141.9245 -4.6155 -17.9320 -17.8127 19.8002 -18.4452 -1.3550 -4.6155 -17.9320 -17.8127 -49.5011 14.1338 -106.8821 -53.2523 -65.2841 -119.7727 -27.9196 -5.0098 -18.6195 8.5338 -9518.9870 -2230.2848 -3160.4390 -1027.0991 391.5837 -985.1126 378.4507 487.6804 298.9676 -2098.2920 -2153.4204 -779.5881 21.7216 118.8253 -333.9918 0 -1428.1328877 5.135E-9 2.732E-5 14.7209675,-13.713544,-1.0074236,-3.4314778,-13.3319761,-13.2433224 C01 [X(C20H16N2O2S1)] 0.1428763 -1.6668122 -1.3893484 @ -0.000131453 0.000129380 -0.000061772 0.000041718 -0.000020138 0.000070307 0.000029154 -0.000090584 0.000027472 0.000002753 0.000070681 -0.000049282 0.000043399 -0.000037013 0.000045906 0.000002021 -0.000013306 -0.000003412 -0.000009057 -0.000002407 0.000015965 -0.000005748 0.000009206 -0.000006628 0.000019580 0.000017988 -0.000015642 -0.000018099 -0.000052643 0.000043436 -0.000003898 0.000001973 -0.000009414 0.000002582 -0.000008947 0.000004006 -0.000006875 0.000008899 -0.000005305 -0.000008114 -0.000015440 -0.000001775 -0.000002519 -0.000009649 0.000011565 0.000000047 -0.000003215 -0.000005503 0.000009437 -0.000002461 0.000008121 0.000002299 0.000002642 -0.000006794 0.000072154 -0.000040845 -0.000074486 -0.000020365 0.000008155 0.000029662 -0.000014273 0.000020162 0.000018212 -0.000009029 0.000006222 0.000008892 0.000010777 0.000002239 -0.000012686 0.000004640 -0.000005583 -0.000014575 -0.000006505 0.000007521 -0.000000657 0.000003705 -0.000001509 0.000002415 0.000005038 0.000000041 -0.000003361 -0.000001960 -0.000003207 0.000005404 -0.000002380 0.000002434 0.000002549 0.000002240 0.000001199 0.000001860 0.000006611 -0.000003645 -0.000001403 -0.000005656 -0.000002519 0.000003656 0.000002264 -0.000003051 -0.000003042 -0.000010660 -0.000000457 -0.000015785 -0.000001342 0.000001082 -0.000001398 0.000000881 0.000001290 -0.000002730 -0.000001822 0.000002048 0.000003050 -0.000002102 0.000004594 -0.000003564 0.000000832 0.000009921 -0.000004661 0.000002313 0.000006170 0.000001888 -0.000002588 0.000002771 -0.000000493 332.2911999999998 AuxInfo=1/0/N:25,15,16,17,18,11,12,13,14,23,24,20,21,22,19,6,7,8,9,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:41SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s19;s19;;s20s22;s21s22;s22;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000280406 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:25,15,16,17,18,11,12,13,14,23,24,20,21,22,19,6,7,8,9,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:41SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s19;s19;;s20s22;s21s22;s22;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31759.inp" -scrdir="/scratch/" chk=000280406-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 000280406 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 32 16 16 14 14 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 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 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 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| 0.000176 0.000048 0.113699 0.026914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.098633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.0234579691 290 676 290 91 91 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 41 41 41 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 0 0 332.2911999999998 AuxInfo=1/0/N:25,15,16,17,18,11,12,13,14,23,24,20,21,22,19,6,7,8,9,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:41SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s19;s19;;s20s22;s21s22;s22;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629446 0.000000 1.625571 2.858706 0.000000 2.796350 3.966918 3.191933 0.000000 1.986829 2.785314 2.989338 1.347632 0.000000 6.370262 7.380463 6.405431 3.620227 4.712800 0.000000 6.268342 6.989951 6.593019 3.666348 4.407767 1.478337 0.000000 5.177750 6.360559 5.131689 2.454270 3.714848 1.430296 2.356209 0.000000 4.972499 5.603308 5.500417 2.564935 3.053320 2.367716 1.437066 2.383388 0.000000 4.063926 5.064667 4.370453 1.326786 2.355243 2.363707 2.362343 1.481983 1.486019 0.000000 7.605391 8.698667 7.468683 4.875671 6.050397 1.408283 2.632521 2.461532 3.752095 3.699472 0.000000 7.418384 7.945188 7.836993 4.956089 5.511513 2.625704 1.406631 3.737442 2.467207 3.699116 3.335775 0.000000 5.491512 6.888259 5.125189 3.089139 4.436270 2.471384 3.696657 1.406387 3.766746 2.620931 2.868566 5.028361 0.000000 5.108751 5.334118 5.938538 3.304603 3.205801 3.706075 2.472599 3.775262 1.411431 2.643974 5.039579 2.863782 5.134111 0.000000 7.815913 9.088219 7.456481 5.212259 6.510654 2.430082 3.864802 2.808473 4.742323 4.270442 1.417211 4.728249 2.463901 6.118617 0.000000 7.494677 7.739165 8.133314 5.362261 5.581383 3.864424 2.433019 4.736904 2.819134 4.281954 4.731042 1.417962 6.112710 2.461676 6.103549 0.000000 6.885059 8.285456 6.403773 4.487507 5.833162 2.819871 4.275020 2.423893 4.748985 3.856529 2.466486 5.419132 1.416295 6.158200 1.418825 6.683842 0.000000 6.472367 6.540960 7.298404 4.692673 4.607297 4.280787 2.823353 4.752837 2.435261 3.877676 5.426585 2.463825 6.157059 1.417736 6.687407 1.415933 6.994101 0.000000 1.872784 2.872928 2.841886 3.575669 2.994928 7.105309 7.132641 5.826219 5.879411 4.860647 8.272952 8.328720 5.934776 6.069910 8.341690 8.455550 7.291262 7.444183 0.000000 2.819333 4.112700 3.098476 3.939515 3.819447 7.191479 7.495223 5.817566 6.405648 5.171800 8.196382 8.791154 5.596826 6.859838 8.030699 9.121073 6.838556 8.261126 1.403506 0.000000 2.822406 3.153753 4.096683 4.484354 3.663162 7.934331 7.776036 6.762173 6.458559 5.668976 9.161472 8.851254 7.022334 6.393529 9.348514 8.797194 8.383501 7.671393 1.404134 2.475813 0.000000 4.669891 5.445134 5.404112 5.782341 5.446767 8.872034 9.034810 7.612586 7.915078 6.896297 9.887093 10.213073 7.489848 8.141100 9.783467 10.388395 8.667367 9.438061 2.797193 2.468014 2.468125 0.000000 4.130683 5.248385 4.492729 5.084878 4.991056 8.119687 8.463008 6.776843 7.423050 6.224911 9.054128 9.737797 6.470122 7.859177 8.815906 10.071742 7.608429 9.223483 2.407328 1.412123 2.836739 1.420213 0.000000 4.132125 4.544774 5.222057 5.513064 4.874196 8.777376 8.710528 7.594304 7.468958 6.639400 9.926779 9.792359 7.722691 7.461463 10.017877 9.783955 9.007169 8.706688 2.407223 2.836676 1.411359 1.421116 2.445217 0.000000 6.187009 6.915978 6.873840 7.142854 6.878647 10.010938 10.222033 8.788924 9.172261 8.176212 10.945365 11.374238 8.586233 9.407138 10.773450 11.566849 9.658587 10.654562 4.314242 3.857086 3.855639 1.517263 2.553256 2.551973 0.000000 8.535318 9.534831 8.452686 5.798185 6.893026 2.186427 2.960450 3.462677 4.296878 4.549216 1.095646 3.184406 3.964152 5.430615 2.184219 4.595098 3.457555 5.539959 9.250766 9.235482 10.081574 10.868695 10.085932 10.857708 11.911027 0.000000 8.398702 8.989508 8.712850 5.847508 6.516332 2.945330 2.182233 4.275124 3.466819 4.543349 3.174706 1.095412 5.415008 3.959096 4.585800 2.184074 5.527694 3.454181 9.285710 9.658461 9.851603 11.101215 10.577912 10.753386 12.221908 2.670882 0.000000 4.880770 6.392689 4.386875 2.895497 4.178844 3.462588 4.528899 2.174852 4.299728 2.923273 3.962751 5.911753 1.094255 5.563490 3.461795 6.878444 2.194146 6.734332 5.177879 4.684242 6.352825 6.672356 5.557120 7.005592 7.777407 5.058344 6.398549 0.000000 4.436016 4.452649 5.484906 3.198671 2.663552 4.562760 3.477001 4.345364 2.197530 2.986117 5.945126 3.957247 5.600588 1.094748 6.911602 3.444635 6.768584 2.172445 5.377707 6.328570 5.561809 7.487130 7.319848 6.677090 8.779402 6.429802 5.052242 5.836249 0.000000 8.869685 10.162058 8.437760 6.298511 7.602873 3.424723 4.790788 3.904066 5.777732 5.364788 2.178613 5.479780 3.450275 7.130540 1.095680 6.889089 2.178015 7.600250 9.363026 8.977386 10.384648 10.704264 9.708010 11.008032 11.632716 2.510646 5.149510 4.361197 7.961720 0.000000 8.520162 8.667444 9.182670 6.453318 6.623359 4.787011 3.426637 5.769854 3.914625 5.375832 5.477911 2.179686 7.122972 3.448719 6.885672 1.095571 7.594459 2.175504 9.490247 10.189627 9.769846 11.390760 11.122393 10.744873 12.543561 5.153223 2.511015 7.928850 4.338886 7.575204 0.000000 7.387464 8.871698 6.745716 5.224100 6.563215 3.915258 5.369039 3.420093 5.786976 4.780726 3.452481 6.508927 2.178817 7.189873 2.178272 7.779310 1.095500 8.071214 7.664969 7.027292 8.815327 8.850033 7.702467 9.344459 9.757758 4.353123 6.579074 2.529195 7.741966 2.497837 8.685982 0.000000 6.884551 6.704259 7.848490 5.454374 5.133001 5.374300 3.918364 5.791173 3.428946 4.802556 6.515640 3.451339 7.188114 2.178539 7.782155 2.177512 8.070441 1.095154 7.852104 8.798034 7.917632 9.819243 9.734183 8.957268 11.020769 6.590575 4.351739 7.705487 2.492937 8.691057 2.498280 9.141804 0.000000 2.444387 2.673365 3.429409 2.078001 1.045316 4.907376 4.345010 4.132277 2.948530 2.697546 6.283917 5.273868 5.035156 2.756812 6.905928 5.147681 6.380462 4.065329 3.772934 4.738116 4.286963 6.306573 5.932745 5.583619 7.748873 7.024089 6.319739 4.916631 2.096380 7.995170 6.134477 7.185115 4.477008 0.000000 2.926842 4.417224 2.629629 3.748220 3.905270 6.806792 7.273680 5.387082 6.294056 4.935479 7.715598 8.626867 4.981675 6.924514 7.426394 9.089265 6.163518 8.338798 2.174078 1.094373 3.457462 3.468880 2.197340 3.930591 4.748904 8.785194 9.434993 3.984539 6.517788 8.335589 10.177975 6.266179 8.970797 4.818911 0.000000 2.935081 2.701571 4.420734 4.704478 3.636267 8.130025 7.776676 7.065005 6.391171 5.818259 9.432977 8.736829 7.511720 6.094047 9.767081 8.513273 8.905399 7.285933 2.176685 3.458792 1.094571 3.468127 3.930908 2.194926 4.745372 10.291705 9.781925 6.944855 5.148820 10.833110 9.430589 9.435218 7.394921 4.012805 4.346361 0.000000 4.988676 6.216709 5.079668 5.693610 5.803714 8.453224 8.961666 7.096904 8.039867 6.757161 9.252576 10.275323 6.583578 8.613973 8.852499 10.729394 7.580862 9.978910 3.403287 2.169445 3.932600 2.179955 1.095872 3.439263 2.757515 10.303364 11.046539 5.618608 8.165958 9.663594 11.790776 7.522848 10.560139 6.784384 2.526979 5.026708 0.000000 4.991059 5.138064 6.196446 6.364078 5.625715 9.552357 9.375832 8.442570 8.117068 7.427164 10.728180 10.369300 8.658443 7.962551 10.892358 10.247394 9.940348 9.118521 3.403343 3.932566 2.168818 2.180796 3.439139 1.095921 2.755062 11.616296 11.345954 7.995810 7.121712 11.886849 11.153482 10.313819 9.259808 6.236727 5.026395 2.523404 4.346083 0.000000 6.677846 7.176099 7.482050 7.874115 7.453082 10.856778 10.961497 9.656798 9.845440 8.934235 11.850983 12.063844 9.542162 9.946335 11.749219 12.148493 10.659576 11.156892 4.836203 4.613465 4.111036 2.180092 3.423956 2.719775 1.103732 12.798769 12.950400 8.748599 9.234471 12.634236 13.095531 10.799626 11.428032 8.242469 5.573108 4.831881 3.745181 2.516263 0.000000 6.647451 7.438294 7.398342 7.200512 7.036444 9.782153 9.999468 8.642197 9.034708 8.102981 10.663929 11.104602 8.462078 9.292159 10.507854 11.320073 9.465598 10.478087 4.805308 4.351730 4.336162 2.171291 3.088540 3.068365 1.107278 11.587950 11.907611 7.739772 8.735785 11.334769 12.267633 9.582494 10.861928 7.930821 5.208261 5.184107 3.206563 3.172607 1.780219 0.000000 6.679356 7.524084 7.132788 7.649117 7.501280 10.456260 10.799401 9.183994 9.803111 8.698080 11.307516 12.010893 8.818457 10.151929 11.002088 12.299541 9.812194 11.439015 4.838109 4.107962 4.619699 2.180726 2.713277 3.431631 1.103569 12.306264 12.822383 7.938210 9.570426 11.808354 13.303568 9.789393 11.866892 8.411965 4.828674 5.580287 2.503007 3.755755 1.787709 1.780513 0.000000 C20H16N2O2S 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 0 0 332.2911999999998 AuxInfo=1/0/N:25,15,16,17,18,11,12,13,14,23,24,20,21,22,19,6,7,8,9,10,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:41SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s19;s19;;s20s22;s21s22;s22;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097803 0.1067499 0.0938646 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= 17391 NPrTT= 88982 LenC2= 14159 LenP2D= 43242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1427.40105041413 -1426.68888445926 0.712165954869 -1427.73742326099 -1.048538801722 -1427.71118325761 0.026240003381 -1428.03770913821 -0.326525880600 -1428.09082030418 -0.053111165977 -1428.12051606089 -0.029695756704 -1428.12956155823 -0.009045497348 -1428.13246246307 -0.002900904838 -1428.13274127677 -0.000278813698 -1428.13276181873 -0.000020541958 -1428.13276602854 -0.000004209811 -1428.13283017272 -0.000064144186 -1428.13284019230 -0.000010019577 -1428.13283561538 0.000004576926 -1428.13284094383 -0.000005328453 -1428.13284111681 -0.000000172979 -1428.13284112406 -0.000000007255 -1428.13284112469 -0.000000000628 -1428.13284112474 -0.000000000052 -1428.13284112478 -0.000000000041 -1428.13284112479 -0.000000000009 -1428.13284112 22 1.421970962179e+03 -7.564640762532e+03 2.603513501259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 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= 690000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.38D+03 2.64D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 3.50D+02 3.82D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.14D+00 1.95D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.30D-03 2.28D-03. 106 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.93D-07 3.67D-05. 20 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.01D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.82D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 621 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.499 -8.944 324.743 13.869 22.303 175.735 781.959 -67.644 751.208 79.732 78.808 366.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6354.300S 2018-03-24T23:50:40.000+01:00 -88.29468 -18.77571 -18.77301 -14.07557 -14.05746 -9.96496 -9.96136 -9.94503 -9.94001 -9.93926 -9.93143 -9.93101 -9.92662 -9.92547 -9.92405 -9.92013 -9.91902 -9.91845 -9.91823 -9.91728 -9.91344 -9.91273 -9.91105 -9.91070 -9.91061 -7.88669 -5.90682 -5.90461 -5.90358 -0.98101 -0.94492 -0.88745 -0.82336 -0.81259 -0.77710 -0.75896 -0.73759 -0.72164 -0.70572 -0.69424 -0.68176 -0.66619 -0.65713 -0.61655 -0.60204 -0.58114 -0.57905 -0.55023 -0.54242 -0.53735 -0.52759 -0.49214 -0.49055 -0.46278 -0.45667 -0.44649 -0.44497 -0.43106 -0.42224 -0.41041 -0.40481 -0.40431 -0.39955 -0.39928 -0.39321 -0.38867 -0.38796 -0.38088 -0.37893 -0.36018 -0.35210 -0.34395 -0.33913 -0.33444 -0.32674 -0.32636 -0.32374 -0.31208 -0.30302 -0.27809 -0.27511 -0.26028 -0.25768 -0.25560 -0.24887 -0.24694 -0.24507 -0.23766 -0.23235 -0.20513 -0.20018 -0.11878 -0.09518 -0.08169 -0.06806 -0.06457 -0.03808 -0.03272 -0.00906 0.00102 0.01311 0.01400 0.05059 0.07146 0.07971 0.09389 0.09565 0.09685 0.10834 0.11345 0.11807 0.12206 0.12504 0.12667 0.13170 0.13716 0.14067 0.14426 0.15144 0.15901 0.16178 0.16359 0.17170 0.18506 0.18695 0.18869 0.19813 0.20105 0.20738 0.22005 0.23036 0.23838 0.24068 0.24837 0.25326 0.25536 0.26150 0.27044 0.27400 0.27745 0.27987 0.28219 0.29386 0.29926 0.30551 0.31535 0.31804 0.31946 0.32282 0.33187 0.33486 0.33822 0.33953 0.34463 0.34928 0.35583 0.36252 0.36647 0.37173 0.37343 0.37373 0.37733 0.37912 0.38460 0.38902 0.39264 0.39623 0.39720 0.39813 0.40126 0.40522 0.41106 0.41265 0.42548 0.42714 0.43777 0.44267 0.45345 0.45919 0.46262 0.46638 0.47062 0.48264 0.48780 0.49970 0.50808 0.51944 0.52783 0.53209 0.56254 0.57009 0.57789 0.57932 0.58542 0.59581 0.59859 0.60192 0.60778 0.61815 0.62986 0.63549 0.63915 0.64366 0.65302 0.66095 0.67885 0.69217 0.70745 0.71150 0.73259 0.74759 0.75070 0.77986 0.78413 0.78990 0.80558 0.81466 0.82580 0.84168 0.85984 0.87592 0.90588 0.91034 0.92217 0.93160 0.94489 0.95133 0.95975 0.96733 0.97483 0.98687 0.98997 0.99829 1.00117 1.01562 1.02612 1.05041 1.05731 1.06894 1.07341 1.12310 1.14905 1.15366 1.16044 1.17404 1.17804 1.19703 1.20801 1.23347 1.25204 1.25341 1.26118 1.27798 1.33324 1.35136 1.41573 1.42809 1.43341 1.47408 1.50249 1.55122 5.07044 5.08393 5.14116 7.39529 22.23975 22.26679 22.44306 22.50633 22.50979 22.54822 22.56631 22.58838 22.59116 22.60713 22.62540 22.63248 22.66911 22.67704 22.69880 22.72063 22.73049 22.75476 22.78399 22.80381 31.39013 31.52413 41.42531 41.43594 191.63666 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 40 41 S O O N N C C 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 H 0.961699 -0.538965 -0.506131 0.080757 -0.491951 0.224255 0.227652 0.262521 0.216386 -0.325503 -0.398967 -0.403323 -0.428328 -0.366248 -0.233422 -0.227957 -0.230940 -0.259659 -0.040633 -0.233842 -0.238077 0.453112 -0.362709 -0.358645 -0.798455 0.246570 0.250729 0.276007 0.239996 0.228017 0.231515 0.230658 0.233590 0.317272 0.285146 0.281541 0.244888 0.244463 0.231286 0.244422 0.231274 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 23 24 25 S O O N N C C C C C C C C C C C C C C C C C C C C 0.961699 -0.538965 -0.506131 0.080757 -0.174680 0.224255 0.227652 0.262521 0.216386 -0.325503 -0.152397 -0.152594 -0.152320 -0.126252 -0.005405 0.003558 -0.000283 -0.026069 -0.040633 0.051304 0.043464 0.453112 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