Gaussian 09 GINC-KIMIK2019 CBGUSER 000133223 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 440.32319999999976 0 1 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19569.inp" -scrdir="/scratch/" chk=000133223.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000133223 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 32 32 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 22 22 23 24 25 26 27 27 28 28 29 29 30 5 7 8 19 6 9 10 21 17 19 18 21 37 38 15 25 13 16 25 26 29 16 17 18 20 22 23 23 31 24 24 32 33 34 26 27 28 35 30 36 30 39 40 1.6317 1.4516 1.4514 1.7738 1.6317 1.4516 1.4513 1.774 1.3571 1.3587 1.3578 1.3588 0.9861 0.9856 1.3415 1.3389 1.3493 1.3454 1.3451 1.3519 1.352 1.3712 1.4399 1.4383 1.3723 1.3736 1.3755 1.4153 1.0809 1.3756 1.4153 1.0809 1.0805 1.0806 1.4436 1.3855 1.3904 1.085 1.3905 1.0858 1.3855 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 17 18 1 2 15 13 12 26 11 11 16 12 12 15 3 3 15 4 4 16 1 1 3 17 17 23 2 2 4 18 18 24 19 19 20 21 21 22 11 11 13 14 14 25 26 26 28 27 27 30 14 14 30 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 12 13 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 19 8 19 19 9 10 21 10 21 21 19 21 37 38 25 16 25 29 16 17 17 15 18 18 15 20 20 16 22 22 3 23 23 23 31 31 4 24 24 24 32 32 20 33 33 22 34 34 13 26 26 25 27 27 28 35 35 30 36 36 30 39 39 29 40 40 108.8094 109.4421 101.3416 122.2681 107.1863 105.7185 108.8144 109.4454 101.3414 122.2703 107.1771 105.716 106.4559 106.5116 115.53 115.5059 114.4435 118.7819 117.5884 116.3671 121.8638 114.4026 123.7336 120.8249 114.7426 124.4325 115.2384 110.8686 133.893 115.3021 110.759 133.939 119.5534 129.8862 110.5604 105.9871 126.6562 127.3566 119.5508 129.8834 110.5657 106.0364 126.7348 127.2287 106.128 126.4435 127.4284 106.1274 126.5763 127.2963 126.4975 116.8394 116.6631 114.9751 124.0495 120.9755 117.9025 123.2362 118.8613 119.7345 120.1618 120.1037 124.0314 115.1716 120.797 117.9151 120.9979 121.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 19 5 5 7 7 8 8 9 10 21 6 6 9 9 10 10 19 19 17 17 21 21 18 18 25 25 15 15 16 13 13 12 12 29 29 26 26 11 11 17 17 11 11 16 16 12 12 15 15 3 3 15 15 4 4 16 16 1 1 3 3 17 17 31 31 2 2 4 4 18 18 32 32 11 11 13 13 14 14 25 25 26 26 35 35 27 27 36 36 14 14 39 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 5 5 5 19 19 19 19 19 19 6 6 6 21 21 21 21 21 21 17 17 19 19 18 18 21 21 15 15 25 25 13 16 16 25 25 26 26 29 29 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 37 37 37 3 23 3 23 3 23 38 38 38 4 24 4 24 4 24 15 20 1 23 16 22 2 24 16 17 13 26 25 15 18 11 26 25 27 30 39 12 18 12 18 3 20 3 20 4 22 4 22 23 31 23 31 24 32 24 32 20 33 20 33 19 33 19 33 22 34 22 34 21 34 21 34 14 27 14 27 28 35 28 35 30 36 30 36 29 40 29 40 28 40 28 40 178.0103 -46.0725 65.2621 110.0628 -70.0013 -3.9065 176.0294 -135.7877 44.1482 177.5041 -46.5686 64.7644 -69.9379 110.0039 176.0906 -3.9676 44.2144 -135.8439 -179.9971 0.0088 179.9456 -0.0019 -180.0 0.0088 179.9502 -0.0021 0.0052 179.9388 -0.0032 -179.9569 -0.0042 0.0064 -179.9819 0.0028 179.9566 179.9965 -0.0056 -0.01 -179.9988 -0.0071 179.98 -179.9344 0.0527 90.0697 -89.9379 -89.998 89.9943 -150.0067 29.9819 30.0055 -150.0059 -0.012 179.9198 179.9954 -0.0728 -0.0118 -179.9178 179.9992 0.0932 -179.9458 0.1581 -0.0054 -179.9015 0.0104 179.9051 -179.9209 -0.0261 -179.9509 -0.0004 -0.005 179.9455 0.01 -179.9401 179.9154 -0.0347 179.9896 -0.0084 0.0312 -179.9668 0.0104 -179.9988 -179.9918 -0.001 -0.0001 179.9942 -179.9913 0.003 -0.0138 -179.9954 179.9918 0.0102 0.0196 -179.9988 -179.9921 -0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 21736 NPrTT= 112286 LenC2= 16931 LenP2D= 51126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.01D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00443 0.00589 0.00904 0.01220 0.01385 0.01523 0.01809 0.01887 0.02019 0.02040 0.02056 0.02163 0.02194 0.02215 0.02229 0.02238 0.02243 0.02252 0.02274 0.02296 0.02310 0.02347 0.02420 0.02503 0.02531 0.02712 0.03323 0.03645 0.04108 0.05196 0.06240 0.10286 0.10925 0.11864 0.12768 0.13607 0.14706 0.15504 0.15926 0.15953 0.15987 0.15994 0.16001 0.16010 0.16057 0.16551 0.17489 0.18018 0.19656 0.20402 0.21393 0.22037 0.22515 0.22792 0.23404 0.23732 0.24079 0.24610 0.24832 0.24911 0.25070 0.25283 0.25624 0.25995 0.27102 0.27568 0.27805 0.28051 0.29264 0.32246 0.35303 0.35411 0.35444 0.35520 0.35888 0.35907 0.35930 0.35940 0.38144 0.38399 0.39157 0.39897 0.40570 0.41777 0.43843 0.44704 0.44841 0.44983 0.45795 0.47051 0.47464 0.48214 0.48498 0.49420 0.50359 0.50934 0.51215 0.51852 0.52757 0.53178 0.53600 0.54221 0.55188 0.55900 0.56802 0.58122 0.62197 0.73789 0.83094 0.93294 0.94923 4.32010 11.19983 RFO step: Lambda=-1.77307688D-06. 1 2 3 0.00226690 0.00000230 0.00000000 0.00000153 0.00000071 0.00000071 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 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 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 3.49568 3.04742 3.04164 3.47377 3.41385 3.03181 3.11076 3.47694 2.66947 2.62783 2.67233 2.62880 1.94347 1.96541 2.58868 2.56097 2.54553 2.63247 2.64981 2.59075 2.57092 2.71828 2.75306 2.74422 2.64261 2.64442 2.61514 2.71637 2.05388 2.61606 2.71681 2.05433 2.05438 2.05451 2.80129 2.68317 2.66567 2.06557 2.67181 2.06859 2.67711 2.07048 2.06800 1.86984 1.89916 1.70465 2.14283 1.95394 1.84314 1.93562 1.88309 1.76543 2.07853 1.87789 1.89717 1.83550 1.83866 1.94805 1.83766 2.08297 2.12616 2.02926 2.04986 2.05127 1.98923 2.24267 2.06074 1.96051 2.26171 2.10003 1.91056 2.27256 2.09461 1.90805 2.27837 2.06233 2.25734 1.96206 1.87909 2.18285 2.22101 2.04481 2.27311 1.95876 1.87927 2.17819 2.22571 1.83742 2.20264 2.24306 1.84003 2.20796 2.23519 2.14239 2.08015 2.05878 2.03657 2.14776 2.09885 2.06979 2.08586 2.12749 2.07531 2.10191 2.10595 2.15463 2.01955 2.10899 2.06897 2.11709 2.09712 -0.04166 2.30944 -2.06388 1.11908 -1.95966 -0.83587 2.36856 3.07477 -0.00397 -2.57873 -0.27344 1.71656 -0.64583 2.62883 -2.67671 0.59795 1.33357 -1.67495 3.13645 -0.01309 -3.08485 0.00418 -3.07771 0.00074 -3.03369 -0.00172 0.14984 -2.98514 0.18678 -3.02181 0.11534 0.20540 -2.91580 -0.32420 2.88361 3.13558 -0.00903 0.00036 3.13681 -0.34073 2.77638 2.79314 -0.37293 2.76076 -0.37102 -0.37334 2.77806 3.10071 0.03755 -0.01753 -3.08069 0.01699 3.13640 -3.13358 -0.01418 0.00043 -3.13600 3.07006 -0.06637 3.08761 -0.04269 0.00595 -3.12435 -0.01385 3.11609 -3.13263 -0.00268 3.01570 -0.12399 0.00198 -3.13771 -0.00143 3.13822 3.13482 -0.00872 2.79227 -0.34640 -0.41312 2.73140 0.00978 -3.14128 -3.13493 -0.00281 -0.00171 3.13451 -3.13360 0.00263 -0.00623 3.13988 3.14074 0.00366 0.00722 -3.13883 -3.12898 0.00816 -0.00010 -0.00016 -0.00019 0.00008 -0.00004 -0.00014 0.00034 0.00000 -0.00006 -0.00016 0.00010 0.00012 0.00042 0.00020 0.00002 -0.00002 0.00003 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00010 0.00009 0.00003 0.00003 0.00005 0.00012 0.00001 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00013 -0.00011 -0.00004 0.00006 -0.00001 -0.00015 0.00006 -0.00004 -0.00001 0.00003 0.00011 0.00007 -0.00004 0.00005 0.00016 0.00004 0.00004 -0.00007 -0.00001 -0.00007 -0.00004 0.00011 0.00002 -0.00020 0.00018 -0.00020 0.00001 0.00019 0.00029 -0.00003 -0.00026 -0.00012 0.00012 0.00000 -0.00007 -0.00002 0.00009 0.00006 -0.00004 -0.00002 0.00005 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00006 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00012 -0.00011 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00008 -0.00011 -0.00015 0.00006 0.00002 -0.00003 -0.00007 0.00005 -0.00001 -0.00002 -0.00003 0.00009 0.00002 -0.00008 -0.00005 0.00005 0.00012 0.00000 0.00001 0.00002 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0.00008 -0.00031 -0.00015 -0.00010 0.00006 -0.00032 -0.00053 -0.00019 0.00027 -0.00081 -0.00018 0.00095 -0.00018 -0.00045 -0.00037 0.00020 -0.00002 0.00114 0.00043 0.00012 -0.00019 0.00004 -0.00012 0.00005 -0.00002 0.00001 -0.00016 -0.00036 0.00010 0.00029 0.00003 0.00022 -0.00005 0.00004 0.00004 -0.00014 -0.00001 0.00000 0.00000 0.00021 -0.00009 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00017 0.00059 -0.00045 -0.00014 0.00027 -0.00014 -0.00083 0.00028 -0.00053 -0.00031 0.00084 0.00053 0.00023 0.00000 0.00071 0.00069 0.00005 -0.00004 -0.00027 -0.00009 -0.00036 0.00026 0.00010 0.00022 -0.00007 -0.00014 -0.00015 -0.00001 0.00015 0.00014 -0.00009 -0.00004 0.00023 -0.00027 -0.00007 -0.00014 -0.00038 0.00052 -0.00030 0.00031 -0.00001 0.00007 0.00008 -0.00015 -0.00002 -0.00030 0.00032 0.00003 0.00028 -0.00030 0.00012 -0.00014 0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00018 -0.00017 -0.00002 -0.00008 0.00011 0.00005 -0.00009 0.00004 -0.00001 0.00004 -0.00003 -0.00101 -0.00088 -0.00107 -0.00150 0.00082 -0.00117 0.00116 -0.00107 0.00125 0.00076 -0.00007 0.00038 0.00209 0.00203 0.00294 0.00288 0.00236 0.00230 0.00068 -0.00025 0.00187 -0.00008 -0.00041 -0.00027 0.00012 0.00020 0.00092 0.00130 -0.00026 0.00053 0.00065 0.00004 -0.00018 -0.00054 -0.00131 -0.00015 0.00009 0.00008 -0.00010 -0.00083 -0.00056 -0.00128 -0.00101 0.00043 0.00158 0.00087 0.00202 -0.00133 -0.00150 -0.00159 -0.00176 0.00048 0.00045 -0.00058 -0.00061 0.00024 -0.00078 0.00041 -0.00062 -0.00184 -0.00220 0.00037 0.00001 -0.00051 -0.00014 -0.00046 -0.00010 -0.00002 -0.00044 -0.00005 -0.00048 -0.00012 0.00032 0.00095 0.00139 -0.00171 -0.00195 -0.00096 -0.00120 -0.00014 -0.00011 0.00011 0.00014 0.00002 -0.00007 -0.00002 -0.00010 0.00014 0.00002 0.00023 0.00011 -0.00020 -0.00008 -0.00001 0.00011 3.49536 3.04689 3.04144 3.47404 3.41304 3.03163 3.11171 3.47676 2.66902 2.62746 2.67253 2.62878 1.94461 1.96584 2.58880 2.56078 2.54558 2.63235 2.64986 2.59073 2.57093 2.71812 2.75270 2.74431 2.64290 2.64445 2.61536 2.71632 2.05391 2.61610 2.71667 2.05431 2.05438 2.05451 2.80150 2.68308 2.66572 2.06555 2.67180 2.06859 2.67712 2.07049 2.06800 1.86967 1.89974 1.70420 2.14269 1.95421 1.84299 1.93480 1.88337 1.76490 2.07822 1.87873 1.89770 1.83573 1.83866 1.94876 1.83835 2.08302 2.12611 2.02899 2.04978 2.05091 1.98949 2.24277 2.06096 1.96044 2.26157 2.09988 1.91055 2.27271 2.09475 1.90796 2.27834 2.06256 2.25708 1.96199 1.87895 2.18247 2.22153 2.04452 2.27343 1.95875 1.87934 2.17827 2.22556 1.83740 2.20234 2.24339 1.84006 2.20823 2.23489 2.14251 2.08001 2.05885 2.03654 2.14784 2.09880 2.06979 2.08604 2.12732 2.07528 2.10183 2.10606 2.15467 2.01947 2.10903 2.06896 2.11714 2.09708 -0.04267 2.30856 -2.06495 1.11758 -1.95884 -0.83704 2.36972 3.07370 -0.00272 -2.57798 -0.27351 1.71695 -0.64374 2.63086 -2.67377 0.60083 1.33593 -1.67266 3.13713 -0.01334 -3.08298 0.00409 -3.07812 0.00047 -3.03357 -0.00152 0.15076 -2.98384 0.18652 -3.02128 0.11598 0.20543 -2.91598 -0.32474 2.88230 3.13543 -0.00893 0.00044 3.13671 -0.34156 2.77581 2.79187 -0.37394 2.76119 -0.36944 -0.37247 2.78008 3.09938 0.03606 -0.01912 -3.08244 0.01747 3.13684 -3.13416 -0.01479 0.00068 -3.13678 3.07047 -0.06699 3.08577 -0.04489 0.00632 -3.12434 -0.01436 3.11595 -3.13309 -0.00278 3.01569 -0.12443 0.00193 -3.13819 -0.00155 3.13854 3.13576 -0.00734 2.79056 -0.34835 -0.41407 2.73020 0.00964 -3.14139 -3.13482 -0.00266 -0.00170 3.13445 -3.13362 0.00252 -0.00608 3.13990 3.14097 0.00377 0.00702 -3.13891 -3.12898 0.00827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000423 0.000085 0.009756 0.002267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671207e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 22 22 23 24 25 26 27 27 28 28 29 29 30 5 7 8 19 6 9 10 21 17 19 18 21 37 38 15 25 13 16 25 26 29 16 17 18 20 22 23 23 31 24 24 32 33 34 26 27 28 35 30 36 30 39 40 1.8498 1.6126 1.6096 1.8382 1.8065 1.6044 1.6461 1.8399 1.4126 1.3906 1.4141 1.3911 1.0284 1.04 1.3699 1.3552 1.347 1.393 1.4022 1.371 1.3605 1.4385 1.4569 1.4522 1.3984 1.3994 1.3839 1.4374 1.0869 1.3844 1.4377 1.0871 1.0871 1.0872 1.4824 1.4199 1.4106 1.0931 1.4139 1.0947 1.4167 1.0957 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 7 7 8 6 6 6 9 9 10 17 18 1 2 15 13 12 26 11 11 16 12 12 15 3 3 15 4 4 16 1 1 3 17 17 23 2 2 4 18 18 24 19 19 20 21 21 22 11 11 13 14 14 25 26 26 28 27 27 30 14 14 30 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 12 13 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 19 8 19 19 9 10 21 10 21 21 19 21 37 38 25 16 25 29 16 17 17 15 18 18 15 20 20 16 22 22 3 23 23 23 31 31 4 24 24 24 32 32 20 33 33 22 34 34 13 26 26 25 27 27 28 35 35 30 36 36 30 39 39 29 40 40 107.134 108.8137 97.6692 122.7754 111.9527 105.6039 110.9031 107.8932 101.1515 119.0911 107.5953 108.7 105.1664 105.3475 111.615 105.2901 119.3454 121.8198 116.2682 117.4484 117.5292 113.9742 128.4953 118.072 112.329 129.5864 120.3229 109.4671 130.2081 120.0124 109.3234 130.5413 118.1625 129.3362 112.4178 107.6639 125.0679 127.2544 117.1592 130.2398 112.2288 107.6742 124.8011 127.524 105.2762 126.2021 128.5181 105.426 126.5067 128.0671 122.7496 119.1838 117.9596 116.6869 123.0574 120.2554 118.5905 119.5112 121.896 118.9063 120.4307 120.6622 123.4509 115.7119 120.8365 118.5432 121.3004 120.1559 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 7 8 19 5 5 7 7 8 8 9 10 21 6 6 9 9 10 10 19 19 17 17 21 21 18 18 25 25 15 15 16 13 13 12 12 29 29 26 26 11 11 17 17 11 11 16 16 12 12 15 15 3 3 15 15 4 4 16 16 1 1 3 3 17 17 31 31 2 2 4 4 18 18 32 32 11 11 13 13 14 14 25 25 26 26 35 35 27 27 36 36 14 14 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 5 5 5 19 19 19 19 19 19 6 6 6 21 21 21 21 21 21 17 17 19 19 18 18 21 21 15 15 25 25 13 16 16 25 25 26 26 29 29 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 37 37 37 3 23 3 23 3 23 38 38 38 4 24 4 24 4 24 15 20 1 23 16 22 2 24 16 17 13 26 25 15 18 11 26 25 27 30 39 12 18 12 18 3 20 3 20 4 22 4 22 23 31 23 31 24 32 24 32 20 33 20 33 19 33 19 33 22 34 22 34 21 34 21 34 14 27 14 27 28 35 28 35 30 36 30 36 29 40 29 40 28 40 28 -2.3868 132.3213 -118.2515 64.1188 -112.2805 -47.892 135.7087 176.1716 -0.2277 -147.7505 -15.6669 98.3519 -37.0034 150.6207 -153.3639 34.2601 76.4081 -95.9678 179.7054 -0.75 -176.7487 0.2393 -176.3398 0.0423 -173.8176 -0.0987 8.5851 -171.0361 10.7017 -173.1369 6.6082 11.7684 -167.0629 -18.5754 165.2188 179.6554 -0.5173 0.0206 179.726 -19.5226 159.0746 160.0352 -21.3676 158.1799 -21.2579 -21.391 159.1712 177.6575 2.1516 -1.0045 -176.5103 0.9737 179.7023 -179.5411 -0.8125 0.0248 -179.6794 175.9016 -3.8026 176.907 -2.446 0.3407 -179.0123 -0.7938 178.5389 -179.4865 -0.1537 172.7871 -7.1039 0.1135 -179.7775 -0.082 179.8066 179.6117 -0.4997 159.9851 -19.8474 -23.6698 156.4978 0.5603 -179.9822 -179.6183 -0.1608 -0.0983 179.5944 -179.5421 0.1505 -0.3567 179.9016 179.9514 0.2097 0.4136 -179.8416 -179.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 440.32319999999976 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939089 0.000000 2.714805 4.578343 0.000000 4.716009 2.714953 2.884154 0.000000 1.631734 3.918068 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5.088184 5.025868 6.503379 7.028752 5.028473 8.516556 7.513852 6.402227 8.719809 2.516844 1.419873 0.000000 10.167406 11.272889 7.751341 8.602827 10.774849 10.689154 10.681184 10.773768 12.391665 11.843925 4.288856 6.083903 4.880198 2.844185 5.658628 6.440470 6.401661 7.843778 8.354613 6.287723 9.861821 8.793251 7.632895 10.021991 3.797575 2.433685 1.410613 0.000000 11.077742 11.228240 8.397214 8.539622 11.396825 10.926124 11.462104 11.947474 12.135485 11.959115 4.762658 5.430662 4.146346 1.360472 5.975105 6.224093 7.127478 7.503871 9.305285 7.434433 9.604049 8.112953 8.859124 9.437431 3.675036 2.334508 2.772663 2.433121 0.000000 11.234120 11.887616 8.686139 9.196473 11.713291 11.417638 11.695680 11.943506 12.892126 12.555878 5.073517 6.334973 5.049198 2.445938 6.405354 6.934768 7.352245 8.291381 9.424365 7.407389 10.363632 9.065417 8.799418 10.353126 4.255579 2.773534 2.432478 1.413863 1.416667 0.000000 5.081159 7.143897 3.339607 5.073172 5.722320 6.127501 6.066188 5.440040 8.511472 7.483338 2.845146 5.310692 5.252792 6.028942 2.971774 4.368178 2.209819 5.258854 3.300268 1.086865 6.412819 6.642242 2.266937 7.272576 4.133096 4.728635 4.353970 5.504654 6.850837 6.678620 0.000000 7.540286 5.089193 5.363380 3.339008 6.915014 6.001642 7.444250 9.037368 5.590152 5.788880 5.234187 2.744742 3.970758 6.462079 4.406340 2.971941 5.386566 2.208272 6.699760 6.727271 3.304024 1.087103 7.454467 2.269935 5.019491 6.303496 7.525936 8.731804 7.784100 8.851155 7.268920 0.000000 3.237646 6.751159 3.348389 5.586565 4.264839 5.570135 4.527362 2.934187 8.221671 6.651622 5.219433 7.147478 7.445306 8.693718 4.754241 5.928225 3.348203 6.324804 2.207740 2.279135 6.696194 7.664668 1.087133 7.871049 6.571904 7.379714 7.021371 8.154795 9.577882 9.390760 2.772442 8.519271 0.000000 7.212933 3.266033 5.893890 3.348556 6.020949 4.690662 7.170327 8.653714 3.183492 4.126097 7.091774 5.171689 6.483806 8.944117 5.949448 4.749394 6.393432 3.347877 6.942183 7.615316 2.211162 2.275170 7.921145 1.087199 7.268131 8.631665 9.713202 10.990123 10.266997 11.248950 8.347751 2.770189 8.869332 0.000000 8.002276 9.521062 5.683950 6.906719 8.709111 8.888959 8.540202 8.597405 10.774652 9.947974 2.571131 4.974476 4.060488 3.425547 3.869621 4.944675 4.355790 6.343116 6.200362 4.168946 8.248674 7.489580 5.483517 8.608330 2.725171 2.177113 1.093055 2.194080 3.864498 3.439140 3.458842 7.641821 6.041636 9.647078 0.000000 10.464289 11.931991 8.218674 9.311641 11.187961 11.236856 11.030507 10.925415 13.103188 12.450274 4.969708 7.013786 5.854431 3.938835 6.323465 7.250483 6.873624 8.656209 8.665808 6.554410 10.612620 9.683570 7.814529 10.870139 4.692031 3.433969 2.179973 1.094651 3.434574 2.185369 5.683301 9.686916 8.205851 11.866276 2.542647 0.000000 2.425112 2.726705 3.629231 3.714120 1.028438 2.784005 2.766780 3.570311 4.136188 1.716403 7.109856 7.060806 8.139313 10.502104 5.806824 5.793410 4.912258 4.972991 3.464498 5.444250 3.694946 5.582677 4.675838 4.909951 8.132056 9.510870 9.915263 11.300697 11.761359 12.174044 6.480104 6.613665 5.186668 5.483663 9.264821 11.778765 0.000000 3.292207 2.310025 3.641721 3.199065 1.632049 1.040050 4.317056 4.081999 3.582696 2.669157 6.537003 6.740291 7.748321 9.815814 5.325977 5.399658 4.487258 4.607473 3.507938 4.849807 3.275441 5.322534 4.298992 4.652777 7.585199 8.868152 9.259105 10.586120 11.020255 11.418375 5.714864 6.408495 4.782778 5.306062 8.663873 11.065867 2.044405 0.000000 12.004384 11.852854 9.284519 9.204122 12.239476 11.633465 12.354672 12.925927 12.662337 12.643582 5.689067 5.976592 4.734778 2.084401 6.823525 6.902413 8.050252 8.096586 10.253376 8.432376 10.177415 8.552238 9.861277 9.886159 4.513632 3.308560 3.867765 3.436179 1.095653 2.190584 7.877028 8.110699 10.605783 10.640587 4.958963 4.357568 12.558270 11.796689 0.000000 12.265520 12.954538 9.751354 10.275892 12.766638 12.453131 12.742981 12.924380 13.938194 13.641559 6.153057 7.398128 6.102768 3.422064 7.491212 8.023696 8.407369 9.371058 10.450175 8.394533 11.434399 10.119299 9.770317 11.408751 5.348642 3.867077 3.436115 2.191862 2.182234 1.094340 7.613498 9.874451 10.308036 12.288746 4.366394 2.540657 13.246305 12.459749 2.528053 0.000000 0.2303664 0.0756176 0.0609266 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= 310 310 310 311 311 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 21736 NPrTT= 112286 LenC2= 16556 LenP2D= 49613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.05D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 308 308 309 309 309 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2229.00383510398 -2228.07560702066 0.928228083319 -2229.37872137782 -1.303114357166 -2229.86697846797 -0.488257090143 -2229.95660488770 -0.089626419734 -2230.04934441124 -0.092739523538 -2230.06089268854 -0.011548277304 -2230.06277455343 -0.001881864887 -2230.06311563812 -0.000341084686 -2230.06316221777 -0.000046579658 -2230.06316603387 -0.000003816092 -2230.06307000138 0.000096032484 -2230.06307921625 -0.000009214869 -2230.06307430261 0.000004913644 -2230.06308018851 -0.000005885900 -2230.06308030716 -0.000000118651 -2230.06308031196 -0.000000004796 -2230.06308031236 -0.000000000400 -2230.06308031237 -0.000000000015 -2230.06308031248 -0.000000000107 -2230.06308031 20 2.226493173171e+03 -1.190773067532e+04 4.118901707048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. -2.19640786e+00 -3.85419016e-02 -3.11633566e+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 16 16 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028350356 -0.071724476 -0.044424765 -0.085649581 -0.017580612 -0.035268310 0.000127520 0.006268292 0.031827665 0.014693911 0.034603145 0.005774027 0.076276108 -0.042153659 0.001165372 0.018689416 0.042172421 -0.077325607 -0.041664733 -0.013577449 0.153204446 0.008380505 0.153992873 -0.080702899 0.112947441 -0.114138364 -0.013154834 -0.011389064 0.102976538 0.136363281 0.009118433 0.012789944 -0.005312698 -0.019461505 -0.027280900 0.008843007 0.002295142 -0.033541136 0.006712794 -0.015038275 -0.006351710 0.003978307 -0.004864002 0.034733488 -0.011698916 0.019335921 -0.026322060 0.003438834 -0.002892024 -0.009917014 -0.014672601 -0.028419535 -0.002992160 -0.003948454 0.001652412 -0.008572576 -0.021278498 -0.007157579 -0.008644152 -0.013773244 -0.000292180 -0.029110587 -0.009756756 -0.009338799 -0.014369083 -0.001331972 0.016386525 0.010704161 -0.006914608 0.015667480 -0.009409289 -0.001491024 -0.016012650 0.011253405 0.000900288 -0.001197918 -0.010641814 0.003280815 -0.000185407 0.022675263 -0.006340725 -0.004677016 0.017654193 -0.004283597 -0.001133560 -0.022771834 0.006514635 -0.013300570 0.010078424 -0.000781544 -0.001518158 -0.001240614 -0.003721256 -0.003500545 -0.002247858 0.000106889 0.001091766 0.004424527 -0.004501012 0.003991643 -0.002733773 -0.000250809 0.007643336 -0.001493031 -0.000565270 -0.001036228 0.006023337 -0.001438821 0.007167145 0.004947921 -0.004068890 -0.005895296 0.005561886 0.001724936 -0.005634435 -0.005042516 0.002324925 -0.006855286 0.000996850 0.000846889 0.153992873 0.036297493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2230.25850794380 -2230.25857253578 -0.000064591984 -2230.25854881677 0.000023719013 -2230.25857486339 -0.000026046619 -2230.25857566452 -0.000000801129 -2230.25857591242 -0.000000247908 -2230.25857595864 -0.000000046219 -2230.25857596186 -0.000000003218 -2230.25857596294 -0.000000001083 -2230.25857596320 -0.000000000256 -2230.25857596329 -0.000000000090 -2230.25857596 11 2.222059704673e+03 -1.167732741819e+04 4.007298274569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. (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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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 S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H 1.050421 0.991340 -0.194699 -0.207088 -0.683215 -0.527793 -0.467355 -0.472602 -0.464411 -0.539786 -0.058188 -0.087240 -0.011882 0.017709 0.072868 0.001609 0.287463 0.279828 -0.013922 -0.330820 0.030636 -0.324228 -0.202468 -0.203820 -0.082197 0.052441 -0.282777 -0.180892 -0.358768 -0.157720 0.290166 0.304990 0.301395 0.294743 0.267044 0.247383 0.439493 0.429641 0.253002 0.239701 0.00000 -3.84166763e+00 5.06600983e-01 -7.60153182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7645 1.2877 -1.9321 10.0368 -199.1388 -187.5760 -197.6969 -21.4740 16.4487 -12.5741 -4.3349 7.2279 -2.8930 -21.4740 16.4487 -12.5741 -816.9981 -88.5800 53.7700 -166.5954 31.8095 -21.3654 -114.9438 -0.4980 21.2891 -36.4658 -15055.5320 -4875.6878 -979.4635 -268.3607 673.0081 -596.6912 39.2748 140.9873 169.3232 -3976.7530 -3145.1051 -978.0414 -82.8932 216.8334 -115.6343 0 -2230.258576 8.157E-9 9.9E-5 -3.2228873,5.373754,-2.1508667,-15.9653648,12.2292153,-9.3485175 C01 [X(C16H10N4O8S2)] -3.8416676 0.506601 -0.7601532 @ 0.000211895 0.000092441 -0.000014734 -0.000145108 -0.000308473 -0.000163579 -0.000000247 0.000095848 -0.000039772 0.000035035 0.000007446 -0.000054019 -0.000335769 0.000230002 -0.000122845 -0.000015856 -0.000319434 0.000004299 -0.000008849 0.000026571 -0.000155344 -0.000054777 -0.000131680 0.000135580 -0.000055825 0.000148544 -0.000028473 0.000183805 0.000207886 0.000198845 -0.000047358 -0.000052957 -0.000032126 0.000097020 -0.000007801 -0.000066471 -0.000063804 -0.000004474 0.000012720 -0.000041322 -0.000012912 -0.000005876 0.000241451 0.000033181 -0.000015118 -0.000161924 0.000009502 0.000087823 -0.000116142 -0.000016202 -0.000011921 0.000010206 0.000073961 -0.000092346 -0.000111905 -0.000044031 0.000068051 -0.000054298 0.000055621 -0.000030100 0.000073252 -0.000030049 0.000002677 0.000027590 -0.000057966 -0.000011681 0.000054223 -0.000002927 -0.000058490 -0.000059869 0.000037265 0.000033363 0.000115019 0.000012234 0.000106391 -0.000069707 -0.000020757 -0.000060333 0.000020654 0.000010801 0.000001682 -0.000020303 -0.000011157 -0.000005598 0.000042426 0.000006951 0.000022973 -0.000006946 0.000027366 -0.000018309 -0.000034896 -0.000032158 0.000023395 0.000025246 0.000002238 0.000031299 0.000016091 0.000006574 0.000017679 -0.000036286 -0.000023291 -0.000000456 -0.000009085 0.000004046 -0.000003716 0.000013165 0.000010345 0.000002712 0.000246286 -0.000228766 0.000263817 0.000034594 0.000220445 -0.000021531 0.000002107 -0.000007299 0.000000797 0.000000212 -0.000006936 -0.000001264 440.32319999999976 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000133223 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H10N4O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.32319999999976 0 1 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22241.inp" -scrdir="/scratch/" chk=000133223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133223 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 32 32 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000406 0.000101 0.055455 0.012456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.804498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3217.7108973733 336 784 336 115 115 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 40 40 40 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 0 440.32319999999976 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.810734 0.000000 2.779533 4.560555 0.000000 4.535097 2.767148 2.701732 0.000000 1.849835 3.178672 3.227569 3.749969 0.000000 4.281192 1.806533 4.183335 3.024271 2.612723 0.000000 1.612625 5.190255 3.297737 4.912508 2.789288 5.201852 0.000000 1.609564 5.983470 4.033500 5.906308 2.816553 5.114902 2.828696 0.000000 6.349213 1.604366 6.111128 4.001953 4.625049 2.811715 6.705033 7.422884 0.000000 4.046789 1.646142 4.482727 3.474508 2.602393 2.792976 4.051530 5.284856 2.802122 0.000000 6.321395 7.077827 3.649946 4.387597 6.696383 6.664940 6.793498 7.263508 8.304964 7.563762 0.000000 7.080910 6.333878 4.383034 3.680022 7.027759 6.610713 7.147203 8.415184 7.294537 6.892446 2.758481 0.000000 7.858165 7.567703 5.095273 4.847975 8.000458 7.667364 7.979706 9.073954 8.554297 8.124799 2.420497 1.347037 0.000000 9.935092 9.930073 7.205885 7.229172 10.187427 9.712602 10.276672 10.898558 10.848941 10.642421 3.638064 4.071936 2.801496 0.000000 5.252159 5.763627 2.489172 3.078408 5.469029 5.464120 5.686639 6.361001 7.044341 6.199603 1.369869 2.428094 2.793919 4.748407 0.000000 5.789992 5.235803 3.097527 2.482532 5.685913 5.341755 6.011153 7.102420 6.353016 5.779883 2.401503 1.393042 2.394540 4.887618 1.438454 0.000000 3.975234 5.432524 1.412622 3.133522 4.407291 4.863761 4.627717 4.953829 6.871548 5.666594 2.370819 3.801368 4.222431 5.994532 1.456857 2.607762 0.000000 5.556930 3.970626 3.251224 1.414139 5.049316 4.397709 5.728532 6.975249 4.987990 4.625898 3.774888 2.363582 3.627733 6.158511 2.615382 1.452178 3.297439 0.000000 1.838238 5.021261 1.390588 3.769827 2.776438 4.299534 2.862883 2.749825 6.593724 4.766041 4.566195 5.722261 6.329692 8.202313 3.615018 4.430253 2.226452 4.557279 0.000000 4.056288 6.265785 2.295151 4.284006 4.720647 5.343907 5.010474 4.585212 7.705490 6.479366 2.952978 5.017685 5.208514 6.471158 2.590052 3.905189 1.398407 4.617542 2.242664 0.000000 5.190529 1.839916 3.911430 1.391102 4.013720 2.816834 5.436935 6.568855 2.782795 2.834996 5.707192 4.574981 5.846938 8.280468 4.427043 3.611262 4.508890 2.230759 4.833631 5.611453 0.000000 6.585204 4.060714 4.533003 2.295135 5.863288 4.928956 6.589058 8.063451 4.701987 4.802444 4.963883 2.900099 4.223335 6.768342 3.932063 2.590134 4.693658 1.399366 5.813675 6.015071 2.245472 0.000000 2.918767 6.041321 2.305774 4.608414 3.843138 5.021763 4.084812 3.184750 7.546062 5.996465 4.318316 6.089528 6.449089 7.887671 3.723253 4.859376 2.289465 5.270169 1.383870 1.437439 5.786171 6.620889 0.000000 6.396046 2.931303 4.866084 2.304058 5.330354 4.126856 6.433903 7.845820 3.338751 3.811959 6.044399 4.287245 5.609797 8.102090 4.875282 3.719803 5.311377 2.290575 5.962884 6.543831 1.384358 1.437675 6.899339 0.000000 7.526823 7.817244 4.786504 5.062833 7.820123 7.596793 7.856229 8.556038 8.914501 8.380329 1.355207 2.335086 1.402218 2.429498 2.352174 2.706764 3.629036 4.118396 5.829957 4.308117 6.251705 5.033711 5.665922 6.299298 0.000000 8.748694 9.213636 6.080219 6.482779 9.129373 8.876438 9.141212 9.642255 10.274649 9.823209 2.448101 3.672384 2.472402 1.370966 3.705199 4.174075 4.814170 5.560026 6.983974 5.187303 7.666706 6.412176 6.598698 7.691652 1.482378 0.000000 8.836328 9.918594 6.363550 7.236696 9.416919 9.381538 9.326722 9.526765 11.077825 10.448371 2.888927 4.845655 3.738523 2.453417 4.258033 5.088184 5.025868 6.503379 7.028752 5.028473 8.516556 7.513852 6.402226 8.719809 2.516844 1.419874 0.000000 10.167407 11.272888 7.751341 8.602827 10.774849 10.689154 10.681184 10.773768 12.391666 11.843926 4.288856 6.083903 4.880199 2.844185 5.658628 6.440470 6.401660 7.843778 8.354612 6.287724 9.861821 8.793251 7.632895 10.021992 3.797575 2.433685 1.410613 0.000000 11.077742 11.228240 8.397214 8.539622 11.396825 10.926124 11.462104 11.947474 12.135486 11.959116 4.762657 5.430663 4.146347 1.360472 5.975105 6.224093 7.127478 7.503871 9.305285 7.434434 9.604050 8.112953 8.859123 9.437431 3.675037 2.334507 2.772663 2.433121 0.000000 11.234120 11.887615 8.686139 9.196473 11.713290 11.417638 11.695680 11.943506 12.892126 12.555879 5.073517 6.334973 5.049199 2.445939 6.405354 6.934768 7.352245 8.291381 9.424364 7.407390 10.363633 9.065418 8.799418 10.353127 4.255579 2.773534 2.432478 1.413862 1.416667 0.000000 5.081159 7.143897 3.339607 5.073172 5.722319 6.127501 6.066188 5.440040 8.511472 7.483338 2.845146 5.310691 5.252792 6.028942 2.971774 4.368178 2.209819 5.258854 3.300267 1.086865 6.412818 6.642242 2.266937 7.272577 4.133096 4.728635 4.353970 5.504654 6.850837 6.678620 0.000000 7.540286 5.089193 5.363379 3.339008 6.915014 6.001642 7.444249 9.037367 5.590152 5.788880 5.234187 2.744742 3.970757 6.462078 4.406340 2.971941 5.386566 2.208272 6.699760 6.727271 3.304024 1.087103 7.454467 2.269936 5.019490 6.303496 7.525936 8.731803 7.784100 8.851155 7.268920 0.000000 3.237646 6.751158 3.348389 5.586565 4.264838 5.570136 4.527362 2.934187 8.221672 6.651622 5.219434 7.147478 7.445306 8.693719 4.754242 5.928226 3.348203 6.324803 2.207740 2.279135 6.696194 7.664668 1.087133 7.871049 6.571904 7.379714 7.021371 8.154795 9.577883 9.390760 2.772443 8.519270 0.000000 7.212933 3.266033 5.893890 3.348556 6.020949 4.690662 7.170326 8.653713 3.183492 4.126097 7.091775 5.171690 6.483805 8.944117 5.949448 4.749394 6.393432 3.347878 6.942183 7.615317 2.211162 2.275171 7.921145 1.087199 7.268131 8.631665 9.713202 10.990123 10.266997 11.248950 8.347751 2.770190 8.869332 0.000000 8.002276 9.521061 5.683950 6.906719 8.709110 8.888958 8.540202 8.597404 10.774652 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6.537003 6.740291 7.748320 9.815814 5.325978 5.399658 4.487259 4.607473 3.507939 4.849807 3.275441 5.322533 4.298992 4.652777 7.585199 8.868153 9.259105 10.586120 11.020255 11.418376 5.714864 6.408494 4.782778 5.306062 8.663873 11.065868 2.044404 0.000000 12.004384 11.852854 9.284519 9.204122 12.239475 11.633465 12.354671 12.925927 12.662337 12.643582 5.689067 5.976593 4.734779 2.084401 6.823525 6.902413 8.050251 8.096586 10.253376 8.432377 10.177415 8.552239 9.861277 9.886160 4.513632 3.308560 3.867765 3.436179 1.095653 2.190585 7.877028 8.110698 10.605783 10.640587 4.958963 4.357568 12.558270 11.796690 0.000000 12.265521 12.954538 9.751354 10.275893 12.766638 12.453131 12.742981 12.924380 13.938194 13.641559 6.153057 7.398128 6.102768 3.422064 7.491212 8.023696 8.407369 9.371058 10.450175 8.394534 11.434399 10.119299 9.770317 11.408751 5.348642 3.867077 3.436115 2.191862 2.182234 1.094341 7.613498 9.874451 10.308036 12.288747 4.366395 2.540658 13.246305 12.459750 2.528053 0.000000 C16H10N4O8S2 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 0 440.32319999999976 AuxInfo=1/0/N:28,30,27,20,22,23,24,29,26,17,18,19,21,15,16,25,14,11,12,13,5,7,8,6,9,10,3,4,1,2/E:(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2,22.1,23.1,25.1,26.1/rA:40SSOOOOO1O1O1O1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;;s11;s12s15;s3s15;s4s16;s1s3;s17;s2s4;s18;s19s20;s21s22;s11s13;s14s25;s26;s27;s14;s28s29;s20;s22;s23;s24;s27;s28;s5;s6;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2303664 0.0756176 0.0609266 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= 21736 NPrTT= 112286 LenC2= 16556 LenP2D= 49613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.05D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 309 309 309 309 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2229.11632207225 -2227.27187741655 1.844444655698 -2228.34933267921 -1.077455262657 -2223.00470762029 5.344625058915 -2229.89774575842 -6.893038138129 -2229.96967658004 -0.071930821621 -2230.23224739034 -0.262570810292 -2230.24207109530 -0.009823704968 -2230.25436096100 -0.012289865691 -2230.25792862745 -0.003567666451 -2230.25840290997 -0.000474282525 -2230.25852153096 -0.000118620984 -2230.25853212650 -0.000010595545 -2230.25853589889 -0.000003772388 -2230.25853091861 0.000004980278 -2230.25853840598 -0.000007487373 -2230.25852900193 0.000009404053 -2230.25853957572 -0.000010573794 -2230.25854006420 -0.000000488479 -2230.25854008095 -0.000000016752 -2230.25854008325 -0.000000002291 -2230.25854008339 -0.000000000139 -2230.25854008346 -0.000000000075 -2230.25854008345 0.000000000006 -2230.25854008 24 2.222059933782e+03 -1.167732781980e+04 4.007298448559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361894 IEndB= 361894 NGot= 939524096 MDV= 939292075 LenX= 939292075 LenY= 939178738 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523356 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= 640000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.79D+03 2.69D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 5.64D+02 3.37D+00. 120 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.77D+00 1.83D-01. 120 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.37D-03 5.09D-03. 118 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.27D-06 8.29D-05. 38 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.67D-10 9.54D-07. 5 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.71D-14 2.09D-08. 3 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 5.73D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 644 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.212 -10.559 334.505 11.322 -29.205 165.111 980.407 -4.823 827.009 19.434 -123.861 431.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7095.700S Sun Jul 9 03:36:59 2017 -88.36136 -88.35952 -18.89681 -18.89360 -18.82416 -18.82151 -18.81371 -18.81368 -18.81363 -18.81121 -14.08991 -14.07972 -14.06864 -14.02836 -10.03845 -10.03554 -10.02824 -10.02677 -10.02555 -10.01921 -10.01626 -9.98211 -9.97706 -9.97354 -9.96891 -9.96448 -9.96316 -9.95374 -9.94813 -9.94801 -7.95088 -7.94905 -5.97012 -5.96943 -5.96869 -5.96846 -5.96748 -5.96681 -1.09236 -1.08776 -1.03706 -1.03197 -1.00497 -0.95082 -0.93487 -0.93102 -0.92392 -0.91109 -0.89728 -0.83217 -0.79972 -0.79510 -0.77453 -0.76355 -0.76070 -0.73361 -0.70679 -0.69166 -0.65876 -0.65011 -0.61099 -0.60790 -0.59901 -0.59378 -0.57500 -0.55670 -0.54641 -0.53775 -0.53363 -0.52253 -0.51779 -0.50367 -0.48879 -0.48399 -0.46771 -0.46138 -0.45820 -0.45560 -0.44900 -0.44807 -0.43831 -0.42847 -0.42627 -0.42515 -0.42339 -0.41773 -0.40483 -0.39384 -0.38914 -0.38634 -0.38608 -0.37873 -0.36083 -0.35600 -0.33920 -0.31725 -0.31547 -0.31187 -0.30825 -0.30447 -0.30248 -0.30004 -0.29624 -0.29493 -0.29181 -0.28836 -0.28690 -0.28619 -0.28517 -0.27701 -0.27545 -0.26615 -0.24366 -0.23556 -0.21763 -0.15928 -0.15015 -0.14517 -0.14062 -0.10731 -0.10311 -0.08628 -0.08222 -0.07038 -0.05629 -0.04043 -0.03990 -0.03315 -0.02769 -0.00936 0.00069 0.03172 0.04155 0.05559 0.06629 0.07380 0.07828 0.08451 0.08765 0.09432 0.10253 0.10400 0.10481 0.11108 0.11219 0.13040 0.13094 0.13899 0.14920 0.15078 0.15209 0.16467 0.16602 0.18449 0.18813 0.19725 0.20561 0.21237 0.21428 0.22025 0.22615 0.23400 0.23818 0.23935 0.25319 0.25862 0.27178 0.27514 0.27635 0.28372 0.28702 0.29218 0.29618 0.30181 0.30395 0.30581 0.31204 0.31246 0.31887 0.32148 0.33075 0.33640 0.33786 0.33972 0.34395 0.34839 0.35821 0.36127 0.36648 0.37438 0.37842 0.38428 0.38549 0.39052 0.39509 0.40955 0.41307 0.42084 0.42445 0.43281 0.43418 0.44280 0.44791 0.45420 0.46095 0.47512 0.48096 0.49046 0.49358 0.49904 0.50889 0.52489 0.53253 0.53771 0.54604 0.54848 0.55251 0.55602 0.56136 0.56369 0.56714 0.58056 0.59052 0.59245 0.59532 0.60980 0.61834 0.62536 0.63488 0.63723 0.64903 0.65065 0.66675 0.66891 0.67624 0.68274 0.69328 0.70775 0.71230 0.72128 0.72676 0.72975 0.74157 0.74570 0.75853 0.76992 0.77496 0.78505 0.80294 0.80520 0.81900 0.82962 0.84074 0.84740 0.86548 0.87441 0.88181 0.89009 0.89672 0.90538 0.92027 0.93136 0.93714 0.94483 0.94609 0.95727 0.97140 0.99145 0.99402 1.01887 1.04098 1.05761 1.07664 1.08116 1.10545 1.13327 1.13781 1.14573 1.15901 1.16694 1.17510 1.20520 1.26367 1.26607 1.29547 1.32406 1.33812 1.36567 1.37302 1.40599 1.41723 1.43984 1.45156 1.50131 1.54493 1.64476 1.71875 1.73579 4.98295 4.99859 5.01351 5.01640 5.03467 5.06433 7.31195 7.35256 22.23861 22.30869 22.36226 22.37519 22.43846 22.45337 22.49440 22.49626 22.55424 22.58379 22.60247 22.62750 22.66395 22.67963 22.68614 22.70747 31.38656 31.49528 31.50887 31.53305 41.33394 41.35925 41.38531 41.39101 41.42550 41.46505 41.46732 41.47414 191.55346 191.60297 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 S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H 1.050346 0.991576 -0.194683 -0.207061 -0.683230 -0.527841 -0.467319 -0.472606 -0.464416 -0.539880 -0.058217 -0.087258 -0.011935 0.017736 0.072865 0.001596 0.287366 0.279845 -0.013858 -0.330693 0.030547 -0.324261 -0.202465 -0.203806 -0.082143 0.052365 -0.282735 -0.180871 -0.358783 -0.157698 0.290140 0.305014 0.301396 0.294755 0.267015 0.247366 0.439487 0.429627 0.253015 0.239702 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 26 27 28 29 30 S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C 1.050346 0.991576 -0.194683 -0.207061 -0.243743 -0.098214 -0.467319 -0.472606 -0.464416 -0.539880 -0.058217 -0.087258 -0.011935 0.017736 0.072865 0.001596 0.287366 0.279845 -0.013858 -0.040553 0.030547 -0.019247 0.098931 0.090949 -0.082143 0.052365 -0.015720 0.066495 -0.105767 0.082004 0.00000 -3.80599006e+00 7.31941983e-01 -7.57176564e-01 5.26211677e+02 -1.05592158e+01 3.34505368e+02 1.13224909e+01 -2.92051736e+01 1.65111390e+02 -4.9889 -3.0715 0.0002 0.0009 0.0015 2.2339 16.7611 30.7646 35.4206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7045 30.7540 35.4106 41.8100 47.2225 63.5021 77.8780 84.2748 91.3951 108.8437 119.8428 127.5758 133.7674 157.8475 174.9658 178.4738 187.9880 193.4508 219.1347 244.3486 262.1158 272.8427 280.5222 290.4911 315.6129 325.0346 339.1575 356.5102 360.6083 375.3114 383.5205 401.0505 407.3536 437.0533 452.6139 477.0104 482.8821 510.5541 536.5927 567.4072 581.9907 586.1532 598.3608 608.6183 614.6565 620.1582 636.7706 658.7382 689.3312 701.9598 720.1270 745.2608 774.8855 781.7956 795.4874 815.8771 827.1925 829.3027 833.6862 886.5375 887.8740 891.1051 902.5404 906.0082 910.0409 910.4530 949.9905 957.9493 969.0535 971.2321 974.6373 1003.8824 1007.0582 1009.4340 1016.1024 1038.2603 1050.0430 1085.2466 1097.1887 1099.7816 1122.6899 1138.8861 1155.6929 1164.7446 1185.5699 1194.1538 1265.6756 1285.2889 1290.4806 1320.6757 1323.0257 1333.4992 1360.8710 1375.3083 1388.0814 1414.2418 1442.9640 1458.4506 1479.8434 1483.1450 1558.7717 1561.9362 1572.4309 1575.0538 2790.0782 2988.4154 3137.2798 3149.6261 3168.8852 3180.8880 3242.1273 3243.2181 3257.3736 3258.5464 7.8395 5.6111 5.8616 5.9734 7.5018 12.0392 9.1616 7.7792 8.4338 9.4047 11.9360 7.8423 11.3343 11.0905 9.0653 10.8437 8.7803 11.1892 10.5848 8.2630 8.7444 8.8857 8.7808 7.9248 8.7287 7.3470 9.2877 7.1998 8.8648 10.0081 7.5875 3.7682 6.8264 12.7185 12.2369 8.9389 4.8501 9.5181 14.7796 8.0199 6.1017 3.4261 8.8663 7.0787 6.1662 1.2900 10.4474 5.3724 6.7350 6.4651 1.1539 1.8174 4.6174 6.8815 4.6366 3.6586 1.3307 1.2894 14.7378 8.1436 8.1461 7.1652 7.2701 1.4378 1.3301 1.3847 11.4405 6.2906 1.6237 4.7399 7.9716 1.7875 1.4434 1.3589 3.2306 2.7110 4.4195 1.7468 5.0282 4.4890 5.5484 1.1973 5.0605 1.0786 1.7276 1.7710 4.0672 6.7601 2.0733 4.6675 7.2915 3.8096 1.1057 4.6924 5.7229 1.9580 5.2094 4.4230 7.0941 7.5444 5.9499 6.9089 7.1271 6.9343 1.0720 1.0691 1.0884 1.0904 1.0954 1.1002 1.0950 1.0948 1.1046 1.1047 0.0013 0.0031 0.0043 0.0062 0.0099 0.0286 0.0327 0.0326 0.0415 0.0656 0.1010 0.0752 0.1195 0.1628 0.1635 0.2035 0.1828 0.2467 0.2995 0.2907 0.3540 0.3897 0.4071 0.3940 0.5123 0.4573 0.6295 0.5392 0.6792 0.8306 0.6575 0.3571 0.6674 1.4314 1.4770 1.1984 0.6663 1.4618 2.5073 1.5213 1.2177 0.6935 1.8703 1.5449 1.3726 0.2923 2.4959 1.3735 1.8856 1.8769 0.3526 0.5947 1.6335 2.4781 1.7287 1.4349 0.5365 0.5225 6.0352 3.7710 3.7836 3.3523 3.4892 0.6953 0.6490 0.6763 6.0832 3.4012 0.8983 2.6343 4.4615 1.0614 0.8625 0.8158 1.9652 1.7218 2.8710 1.2122 3.5663 3.1990 4.1204 0.9150 3.9822 0.8622 1.4307 1.4879 3.8388 6.5797 2.0343 4.7966 7.5198 3.9913 1.2064 5.2294 6.4967 2.3074 6.3907 5.5431 9.1533 9.7779 8.5177 9.9308 10.3826 10.1354 4.9169 5.6253 6.3115 6.3732 6.4808 6.5588 6.7814 6.7849 6.9057 6.9108 0.4009 2.5844 4.6091 1.1315 2.2432 5.4731 2.9742 1.0216 0.5278 3.5057 2.4935 2.0142 0.0206 4.9676 13.7741 11.5444 10.6091 0.3792 2.4671 5.4483 14.0698 5.1900 8.9986 13.0353 5.7987 4.3409 8.8199 4.4854 33.1272 18.5438 14.8438 3.1750 5.6062 93.4731 33.9786 14.3883 41.6936 48.5263 122.3178 10.5474 37.1067 39.0184 107.0880 12.0975 17.3394 41.7899 7.6683 12.6438 13.4215 1.4917 391.5039 34.9916 17.8332 47.7808 16.4794 6.7471 87.4805 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