Gaussian 09 GINC-KIMIK2067 CBGUSER 000258534 EM64L-G09RevD.01 22-Feb-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 306.1629999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7806.inp" -scrdir="/scratch/" chk=000258534.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 000258534 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 12 13 12 15 9 29 10 30 11 31 14 33 14 16 23 10 11 24 12 25 13 26 27 14 28 16 17 18 19 32 20 21 20 34 35 22 36 23 37 38 1.4161 1.4331 1.4482 1.3897 1.4217 0.9978 1.4339 0.983 1.4218 1.007 1.3779 0.9952 1.2025 1.3897 1.3289 1.5465 1.5483 1.1171 1.5428 1.1177 1.5396 1.1207 1.1139 1.5312 1.1246 1.4408 1.3752 1.4239 1.4218 1.0965 1.4277 1.4329 1.3745 1.0912 1.0891 1.3706 1.0904 1.4352 1.0878 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 10 11 14 16 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 2 2 10 1 1 1 11 11 14 6 6 7 2 2 16 8 8 15 15 15 19 16 16 20 17 17 20 18 18 19 18 18 22 21 21 23 8 8 22 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 13 15 29 30 31 33 23 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 2 10 27 10 27 27 11 14 28 14 28 28 7 13 13 16 17 17 15 18 18 19 32 32 20 21 21 20 34 34 19 35 35 22 36 36 23 37 37 22 38 38 119.9728 118.5585 110.1516 109.7737 111.2584 113.0325 118.188 108.8692 108.6077 104.1041 112.9994 109.8151 112.0156 108.1224 103.6537 110.2734 114.3009 110.5937 109.6494 108.5353 113.4797 102.243 111.2647 110.4895 110.4745 107.2913 115.8589 102.2659 103.0532 113.9332 114.624 115.7444 107.1907 102.5008 110.7674 110.8654 109.3389 120.2263 107.0157 132.7577 120.7734 117.0924 121.8548 120.0872 122.2452 117.6675 119.2962 120.437 120.2617 119.7489 117.5533 122.6977 120.9512 118.2015 120.8467 120.4628 118.6982 120.8388 119.7496 118.857 121.3934 118.9967 121.8451 119.158 123.2629 116.9777 119.7591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 15 15 15 12 12 29 29 29 30 30 30 31 31 31 33 33 23 23 16 16 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 4 4 4 9 9 9 25 25 25 5 5 5 9 9 9 26 26 26 1 1 11 11 28 28 2 2 17 17 2 2 16 16 8 8 15 15 15 15 32 32 16 16 21 21 16 16 20 20 17 17 34 34 18 18 36 36 21 21 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 13 13 13 12 12 12 15 15 9 9 9 10 10 10 11 11 11 14 14 16 16 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 2 10 27 11 14 28 1 10 27 16 17 10 11 24 9 12 25 9 13 26 7 13 15 18 22 38 4 12 25 4 12 25 4 12 25 5 13 26 5 13 26 5 13 26 1 2 27 1 2 27 1 2 27 1 14 28 1 14 28 1 14 28 6 7 6 7 6 7 8 18 8 18 19 32 19 32 20 21 20 21 20 34 20 34 19 35 19 35 22 36 22 36 18 35 18 35 23 37 23 37 8 38 8 38 -70.5877 43.8528 169.2482 -7.9599 116.1819 -128.7529 -89.9714 147.2708 22.4614 -63.0221 122.9381 85.0177 -38.4013 -157.9015 -88.4824 149.8425 32.544 77.211 -47.0312 -166.0111 -1.244 178.9132 -179.219 0.6512 -0.1038 -179.9398 106.8357 -138.3109 -13.9915 -132.4072 -17.5538 106.7656 -6.5476 108.3059 -127.3748 46.1346 171.684 -65.2146 -74.7711 50.7783 173.8797 160.5587 -73.8919 49.2095 88.4272 -154.7369 -30.3795 -29.0178 87.8181 -147.8245 -153.8392 -37.0033 87.3541 83.2474 -39.0143 -160.5862 -39.5016 -161.7633 76.6648 -162.6115 75.1268 -46.4451 138.8992 -40.9158 -93.974 86.211 28.4914 -151.3236 7.726 -172.1501 -178.5222 1.6017 172.452 -8.3728 -1.5187 177.6565 179.3927 -0.6854 -0.7341 179.1878 0.5587 -179.7149 -178.618 1.1084 -0.1662 179.9828 179.916 0.065 0.1698 -179.8449 -179.9107 0.0745 0.2793 -179.8729 -179.4398 0.408 0.3382 -179.8466 -179.6466 0.1686 -0.3917 179.4399 179.7881 -0.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12441 LenP2D= 39857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.65D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00307 0.00530 0.00894 0.01159 0.01531 0.01634 0.01669 0.01717 0.01771 0.01866 0.01889 0.01903 0.01958 0.01965 0.01986 0.02040 0.02093 0.02126 0.02145 0.02191 0.02236 0.02350 0.02494 0.03034 0.03599 0.04216 0.04474 0.04726 0.04852 0.05077 0.05540 0.05967 0.06438 0.06917 0.07123 0.07320 0.07735 0.09321 0.09668 0.12027 0.13408 0.15416 0.15973 0.15996 0.15999 0.16000 0.16002 0.16008 0.16039 0.16428 0.16960 0.17282 0.19404 0.19516 0.19818 0.22065 0.22120 0.22919 0.23279 0.23672 0.24120 0.24859 0.24945 0.25316 0.25461 0.26120 0.27601 0.27851 0.28216 0.29290 0.30634 0.31174 0.31615 0.31867 0.32058 0.32246 0.33375 0.33932 0.34448 0.34680 0.34764 0.34933 0.35074 0.36032 0.36997 0.39270 0.39559 0.39675 0.40595 0.40807 0.41154 0.41270 0.42214 0.43640 0.45701 0.45855 0.46951 0.48198 0.48478 0.48568 0.49204 0.49725 0.50029 0.50863 0.52242 0.57669 1.00801 RFO step: Lambda=-3.60577850D-07. 1 2 3 0.00207228 0.00000193 0.00000000 0.00000177 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.72702 2.78814 2.82297 2.67290 2.76379 1.88354 2.77441 1.87188 2.77346 1.90546 2.64517 1.88038 2.35038 2.62379 2.54541 2.94057 2.92136 2.08760 2.91536 2.09055 2.93982 2.08174 2.07579 2.89644 2.08751 2.72146 2.63624 2.73955 2.70107 2.06646 2.70601 2.70918 2.63956 2.06937 2.07169 2.63803 2.07157 2.70642 2.06768 2.07190 2.03572 2.06848 1.85205 1.88582 1.89151 1.91670 2.05212 1.94298 1.91540 1.84894 1.95795 1.88413 1.91079 1.93264 1.84318 1.92917 1.96938 1.91712 1.87043 1.91970 2.00017 1.82354 1.90927 1.91406 1.89428 1.90552 1.99952 1.84917 1.85761 1.92472 1.92774 2.00071 1.93248 1.83893 1.92234 1.88472 1.87841 2.14674 1.89477 2.24153 2.08026 2.08200 2.11876 2.07790 2.14445 2.06082 2.08901 2.07025 2.12354 2.09020 2.04413 2.14883 2.11069 2.07492 2.09753 2.09683 2.08025 2.10610 2.08901 2.08245 2.11173 2.07570 2.11975 2.08773 2.16096 2.02641 2.09582 -1.16282 0.91812 3.04774 -0.24848 1.93919 -2.31797 -1.71631 2.39992 0.30860 -1.19234 2.01888 1.46664 -0.71156 -2.77274 -1.13379 3.01220 0.99483 1.29044 -0.86893 -2.93962 -0.06301 3.06159 -3.13933 -0.00131 0.00077 -3.13939 1.67742 -2.54395 -0.45824 -2.45164 -0.38983 1.69589 -0.34487 1.71694 -2.48053 0.96744 -3.10432 -1.02866 -1.20208 1.00935 3.08500 2.98982 -1.08194 0.99372 1.55139 -2.62420 -0.53483 -0.56210 1.54550 -2.64833 -2.67459 -0.56700 1.52237 1.46466 -0.72831 -2.77502 -0.70027 -2.89323 1.34323 -2.78814 1.30208 -0.74464 2.69557 -0.46422 -1.35644 1.76696 0.69419 -2.46560 0.07168 -3.06652 -3.14106 0.00393 3.05954 -0.11109 -0.01084 3.10171 -3.13371 0.00121 0.00434 3.13927 0.00957 3.14047 -3.10207 0.02883 -0.00562 3.13887 -3.14013 0.00436 -0.00057 3.14155 3.13411 -0.00695 -0.00131 3.13735 -3.13207 0.00659 0.00008 -3.14111 3.14113 -0.00006 -0.00018 3.13993 3.14102 -0.00206 0.00010 0.00011 0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00006 -0.00008 -0.00002 0.00005 -0.00002 0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00007 0.00002 0.00001 -0.00007 0.00001 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00014 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00009 -0.00003 -0.00003 -0.00005 0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00008 -0.00003 -0.00003 -0.00005 0.00001 0.00002 0.00011 -0.00009 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 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0.00006 -0.00004 0.00003 -0.00015 0.00000 -0.00012 0.00013 -0.00002 -0.00005 0.00007 -0.00001 0.00006 -0.00005 -0.00003 -0.00017 0.00021 -0.00001 -0.00006 0.00007 -0.00003 0.00009 -0.00006 0.00005 0.00000 -0.00005 0.00001 0.00005 -0.00005 0.00003 -0.00006 0.00003 -0.00003 -0.00003 0.00006 0.00068 0.00061 0.00049 -0.00172 -0.00169 -0.00168 -0.00028 -0.00012 -0.00030 0.00120 0.00115 -0.00007 -0.00030 -0.00022 0.00255 0.00260 0.00265 0.00026 0.00058 0.00061 -0.00047 0.00023 0.00023 0.00012 -0.00053 0.00054 -0.00267 -0.00247 -0.00260 -0.00227 -0.00207 -0.00220 -0.00231 -0.00211 -0.00225 0.00158 0.00126 0.00133 0.00143 0.00111 0.00119 0.00140 0.00108 0.00115 0.00147 0.00163 0.00181 0.00140 0.00156 0.00174 0.00138 0.00155 0.00173 0.00095 0.00074 0.00092 0.00100 0.00079 0.00097 0.00085 0.00064 0.00082 0.00074 0.00148 0.00067 0.00141 0.00060 0.00134 -0.00016 -0.00006 -0.00011 -0.00001 0.00009 0.00041 0.00003 0.00036 0.00007 0.00016 -0.00003 0.00006 -0.00002 0.00014 -0.00035 -0.00019 0.00004 0.00002 -0.00005 -0.00007 -0.00005 -0.00021 0.00004 -0.00012 -0.00002 0.00001 -0.00018 -0.00016 -0.00031 -0.00026 -0.00015 -0.00010 0.00064 -0.00047 0.00059 -0.00052 0.00053 0.00018 -0.00050 0.00003 0.00002 -0.00009 -0.00006 0.00000 -0.00007 -0.00016 -0.00013 -0.00002 0.00005 -0.00004 0.00004 -0.00013 -0.00019 -0.00001 0.00009 0.00003 0.00013 0.00007 0.00004 -0.00032 0.00007 -0.00006 0.00006 0.00009 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00016 0.00063 0.00023 0.00017 -0.00023 0.00004 0.00003 -0.00016 0.00042 -0.00043 0.00008 0.00000 0.00005 -0.00020 0.00039 -0.00015 -0.00007 0.00024 -0.00022 0.00029 -0.00023 -0.00005 -0.00035 0.00030 0.00008 0.00031 -0.00032 -0.00036 0.00000 0.00039 0.00002 -0.00011 0.00030 -0.00003 0.00002 -0.00019 0.00000 -0.00009 -0.00005 0.00016 0.00010 -0.00015 0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00018 0.00018 0.00002 -0.00008 0.00006 -0.00004 0.00011 -0.00007 0.00003 0.00001 -0.00004 0.00003 0.00005 -0.00008 0.00005 -0.00009 0.00004 -0.00007 -0.00003 0.00010 0.00029 0.00031 -0.00012 -0.00156 -0.00136 -0.00123 -0.00039 -0.00019 -0.00043 0.00200 0.00225 -0.00028 -0.00058 -0.00061 0.00075 0.00069 0.00081 0.00065 0.00105 0.00111 -0.00024 0.00031 0.00023 -0.00005 -0.00052 0.00048 -0.00302 -0.00270 -0.00286 -0.00252 -0.00221 -0.00236 -0.00241 -0.00209 -0.00225 0.00167 0.00133 0.00140 0.00151 0.00117 0.00124 0.00142 0.00108 0.00115 0.00165 0.00185 0.00232 0.00168 0.00187 0.00235 0.00157 0.00176 0.00224 0.00089 0.00054 0.00064 0.00094 0.00060 0.00070 0.00074 0.00040 0.00050 0.00008 0.00067 0.00018 0.00077 -0.00004 0.00055 -0.00019 0.00007 -0.00045 -0.00019 -0.00010 -0.00003 0.00015 0.00022 0.00036 0.00039 0.00009 0.00011 -0.00001 0.00016 -0.00008 0.00009 0.00005 0.00001 0.00002 -0.00001 -0.00018 -0.00029 -0.00015 -0.00027 -0.00009 -0.00005 -0.00026 -0.00022 -0.00034 -0.00028 -0.00022 -0.00016 0.00072 -0.00032 0.00067 -0.00037 2.72755 2.78831 2.82247 2.67294 2.76381 1.88346 2.77435 1.87188 2.77339 1.90529 2.64504 1.88036 2.35042 2.62375 2.54545 2.94044 2.92117 2.08759 2.91545 2.09058 2.93996 2.08181 2.07583 2.89612 2.08758 2.72140 2.63630 2.73963 2.70106 2.06642 2.70597 2.70917 2.63957 2.06937 2.07169 2.63806 2.07156 2.70638 2.06768 2.07189 2.03587 2.06911 1.85228 1.88599 1.89127 1.91674 2.05215 1.94282 1.91583 1.84850 1.95804 1.88413 1.91084 1.93245 1.84356 1.92902 1.96932 1.91736 1.87021 1.91999 1.99994 1.82349 1.90892 1.91436 1.89436 1.90583 1.99920 1.84881 1.85760 1.92511 1.92776 2.00060 1.93278 1.83890 1.92237 1.88453 1.87841 2.14665 1.89471 2.24169 2.08036 2.08185 2.11880 2.07792 2.14449 2.06077 2.08902 2.07007 2.12372 2.09022 2.04405 2.14889 2.11065 2.07503 2.09745 2.09686 2.08026 2.10606 2.08904 2.08250 2.11165 2.07575 2.11966 2.08777 2.16089 2.02638 2.09592 -1.16252 0.91842 3.04761 -0.25004 1.93783 -2.31920 -1.71670 2.39973 0.30817 -1.19034 2.02113 1.46636 -0.71214 -2.77335 -1.13304 3.01290 0.99564 1.29109 -0.86788 -2.93851 -0.06325 3.06190 -3.13909 -0.00135 0.00025 -3.13891 1.67440 -2.54666 -0.46110 -2.45416 -0.39203 1.69353 -0.34728 1.71484 -2.48278 0.96911 -3.10299 -1.02726 -1.20058 1.01051 3.08623 2.99124 -1.08086 0.99486 1.55304 -2.62235 -0.53251 -0.56042 1.54737 -2.64598 -2.67303 -0.56523 1.52461 1.46555 -0.72777 -2.77438 -0.69932 -2.89263 1.34393 -2.78740 1.30247 -0.74415 2.69565 -0.46355 -1.35626 1.76773 0.69415 -2.46505 0.07149 -3.06644 -3.14151 0.00374 3.05944 -0.11112 -0.01069 3.10193 -3.13335 0.00160 0.00443 3.13938 0.00956 3.14063 -3.10215 0.02892 -0.00557 3.13888 -3.14010 0.00435 -0.00074 3.14126 3.13396 -0.00722 -0.00140 3.13730 -3.13233 0.00636 -0.00026 -3.14139 3.14092 -0.00022 0.00055 3.13961 -3.14149 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000030 0.009936 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.126594e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 12 13 12 15 9 29 10 30 11 31 14 33 14 16 23 10 11 24 12 25 13 26 27 14 28 16 17 18 19 32 20 21 20 34 35 22 36 23 37 38 1.4431 1.4754 1.4939 1.4144 1.4625 0.9967 1.4682 0.9906 1.4677 1.0083 1.3998 0.9951 1.2438 1.3884 1.347 1.5561 1.5459 1.1047 1.5427 1.1063 1.5557 1.1016 1.0985 1.5327 1.1047 1.4401 1.395 1.4497 1.4293 1.0935 1.432 1.4336 1.3968 1.0951 1.0963 1.396 1.0962 1.4322 1.0942 1.0964 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 10 11 14 16 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 2 2 10 1 1 1 11 11 14 6 6 7 2 2 16 8 8 15 15 15 19 16 16 20 17 17 20 18 18 19 18 18 22 21 21 23 8 8 22 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 13 15 29 30 31 33 23 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 2 10 27 10 27 27 11 14 28 14 28 28 7 13 13 16 17 17 15 18 18 19 32 32 20 21 21 20 34 34 19 35 35 22 36 36 23 37 37 22 38 38 116.6379 118.515 106.1147 108.0494 108.3755 109.8188 117.5776 111.3245 109.7444 105.9362 112.1824 107.9525 109.4801 110.7323 105.6062 110.5331 112.8372 109.843 107.1678 109.9905 114.6016 104.4813 109.3929 109.6678 108.534 109.1782 114.5641 105.9494 106.4329 110.2782 110.4512 114.6322 110.7227 105.3631 110.1421 107.9865 107.6248 122.9991 108.5622 128.4304 119.1904 119.2897 121.396 119.055 122.8682 118.0766 119.6917 118.6166 121.6701 119.7597 117.1202 123.119 120.9334 118.8842 120.1795 120.1394 119.1897 120.6706 119.6914 119.3154 120.9932 118.929 121.4529 119.6182 123.8137 116.1047 120.0816 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 13 12 12 12 15 15 15 12 12 29 29 29 30 30 30 31 31 31 33 33 23 23 16 16 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 4 4 4 9 9 9 25 25 25 5 5 5 9 9 9 26 26 26 1 1 11 11 28 28 2 2 17 17 2 2 16 16 8 8 15 15 15 15 32 32 16 16 21 21 16 16 20 20 17 17 34 34 18 18 36 36 21 21 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 13 13 13 12 12 12 15 15 9 9 9 10 10 10 11 11 11 14 14 16 16 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 2 10 27 11 14 28 1 10 27 16 17 10 11 24 9 12 25 9 13 26 7 13 15 18 22 38 4 12 25 4 12 25 4 12 25 5 13 26 5 13 26 5 13 26 1 2 27 1 2 27 1 2 27 1 14 28 1 14 28 1 14 28 6 7 6 7 6 7 8 18 8 18 19 32 19 32 20 21 20 21 20 34 20 34 19 35 19 35 22 36 22 36 18 35 18 35 23 37 23 37 8 38 8 -66.6245 52.6042 174.6224 -14.2371 111.1074 -132.8098 -98.3372 137.5055 17.6817 -68.3159 115.6735 84.032 -40.7696 -158.8661 -64.9611 172.5864 56.9996 73.9365 -49.7862 -168.4277 -3.6102 175.4161 -179.8702 -0.0749 0.0443 -179.8737 96.1091 -145.7579 -26.2551 -140.4684 -22.3354 97.1673 -19.7598 98.3732 -142.1241 55.4304 -177.8643 -58.9382 -68.8741 57.8312 176.7573 171.3043 -61.9904 56.9357 88.8881 -150.3553 -30.6438 -32.206 88.5506 -151.7379 -153.243 -32.4864 87.2251 83.9189 -41.729 -158.9972 -40.1223 -165.7701 76.9616 -159.7488 74.6034 -42.6648 154.4448 -26.5976 -77.7186 101.2391 39.774 -141.2684 4.1067 -175.6985 -179.9696 0.2252 175.2986 -6.3652 -0.6212 177.7151 -179.5483 0.0696 0.2489 179.8668 0.5482 179.9356 -177.7357 1.6516 -0.322 179.8438 -179.916 0.2499 -0.0324 179.9978 179.5715 -0.3983 -0.0748 179.7568 -179.4543 0.3774 0.0045 -179.9725 179.9738 -0.0032 -0.0102 179.9048 -180.0328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1629999999998 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306902 0.000000 4.195604 3.893477 0.000000 3.116527 3.516264 3.277633 0.000000 3.227391 2.765683 2.671559 4.440445 0.000000 3.448053 4.797875 5.587002 6.094112 3.663437 0.000000 2.916506 3.324728 5.519172 5.812382 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6.777106 7.495549 3.656260 2.339603 4.811725 2.798897 5.033717 4.228974 2.436006 1.432175 0.000000 3.093359 4.113504 2.060732 2.472304 3.415270 4.702194 5.203826 5.659345 1.104712 2.168288 2.179282 3.128562 2.776998 4.245937 5.456209 6.129839 6.379224 7.557589 7.743438 8.252437 8.406371 8.048718 6.720282 0.000000 3.378474 2.422386 2.542567 2.125713 3.162584 5.948205 5.260923 3.006337 2.194056 1.106269 3.135326 2.147420 3.817311 4.926658 3.498627 3.716419 4.763423 5.147600 5.926498 6.088380 5.823047 5.370579 4.028711 3.012659 0.000000 3.445647 4.116163 2.703551 4.556129 2.043562 2.879067 3.931365 6.537805 2.179391 3.522486 1.101611 3.868240 2.173294 2.878573 5.457830 6.557275 5.939461 7.885495 7.366188 8.217401 9.008811 8.976565 7.800347 2.490680 4.067510 0.000000 2.039672 2.139074 4.642392 2.438037 4.244315 5.588793 4.384583 2.643741 3.481303 2.184245 3.864444 1.098463 3.379233 4.315712 2.582164 2.841978 3.674966 4.091477 4.694498 4.866285 4.906697 4.767212 3.732878 3.860061 2.673502 4.917886 0.000000 2.064158 4.022150 4.177267 4.162266 3.433866 2.463895 3.260244 6.320067 2.889227 3.562841 2.168357 3.240151 1.104664 2.143561 5.129059 6.220009 5.509091 7.449733 6.858327 7.709012 8.584964 8.639790 7.564964 2.701268 4.519181 2.372718 3.991491 0.000000 4.468415 3.890045 0.996729 3.932086 2.298217 5.341462 5.505965 5.441626 1.985371 2.835973 2.457180 3.911806 3.942659 4.858197 5.205355 5.859278 6.102297 7.240642 7.418372 7.910013 8.087989 7.769949 6.493579 2.848625 2.621510 2.724688 4.847510 4.490724 0.000000 4.061656 4.338902 3.087260 0.990556 4.877808 6.892250 6.674856 4.406224 2.693448 2.009442 4.158329 3.266000 4.601054 6.057945 5.351799 5.384670 6.622698 6.751337 7.753338 7.813804 7.190491 6.465017 5.059396 2.598492 2.361438 4.836527 3.377042 4.789533 3.815843 0.000000 2.986465 1.763440 3.310214 4.276552 1.008323 3.909566 3.073684 4.303813 2.758904 2.822335 2.025772 2.589864 2.662497 2.938108 2.934417 4.054804 3.471677 5.286930 4.840164 5.592641 6.454886 6.593676 5.608200 3.764070 2.782530 2.881117 3.591604 3.705952 2.791090 4.770192 0.000000 3.662431 2.627841 6.371473 6.058723 3.984773 4.560434 2.290354 4.582510 5.437440 4.944033 4.572003 3.672748 3.989163 3.336071 2.145508 3.451736 1.093526 3.943531 2.209091 3.454932 5.375678 6.146033 5.765562 6.197405 5.039710 5.394754 4.041455 4.971594 5.970335 6.869579 3.199319 0.000000 4.402052 5.280675 6.267060 7.168055 4.074944 0.995056 2.417692 8.049220 5.390565 6.111282 3.898766 5.445321 3.263436 1.973310 6.006035 7.424560 5.618077 8.337288 6.779804 8.037678 9.718520 10.190070 9.389029 5.665555 6.700816 3.707213 6.287951 3.431292 6.056413 7.806257 4.411129 4.604514 0.000000 5.839072 4.601391 8.630880 7.905528 6.377127 6.934772 4.622561 5.335805 7.752744 6.971588 7.053595 5.648111 6.437706 5.774684 3.425029 3.948249 2.180439 3.447203 1.095062 2.165195 4.679618 5.884364 6.109746 8.522857 6.893056 7.914854 5.622730 7.368864 8.192445 8.730818 5.503436 2.532737 6.818629 0.000000 6.873141 5.346714 9.346091 8.079548 7.650353 8.871811 6.581464 4.672701 8.568241 7.420179 8.290096 6.254479 7.812930 7.563388 3.934711 3.482026 3.456099 2.187144 2.171434 1.096293 2.760709 4.146511 4.892863 9.339281 7.139324 9.295993 5.879320 8.748596 8.976666 8.825406 6.659229 4.368492 8.940976 2.506526 0.000000 7.508064 5.900779 9.385001 7.688100 8.405923 10.216978 8.096297 3.955100 8.759751 7.360721 8.929208 6.529139 8.649815 8.831725 4.661344 3.459562 4.939830 2.189971 4.151191 2.763515 1.096226 2.174056 3.442355 9.477304 6.912250 10.011175 5.913077 9.538496 9.136630 8.271696 7.407655 6.021727 10.495582 4.869638 2.550841 0.000000 7.633936 6.131059 8.706623 6.749834 8.525158 10.792584 8.982919 3.420292 8.274638 6.769931 8.873527 6.404385 8.830386 9.419485 5.319989 3.879872 6.166884 3.451634 5.894803 4.689388 2.177160 1.094171 2.190265 8.891146 6.207539 9.953058 5.697878 9.622597 8.616432 7.098522 7.621134 7.231902 11.272424 6.838332 4.885036 2.531416 0.000000 6.067044 4.749079 6.446329 4.479770 6.830795 9.337177 7.920896 2.077515 6.121277 4.637285 6.989910 4.705523 7.162614 8.051632 4.513951 3.319497 5.763025 3.895180 6.093299 5.324731 3.430864 2.197119 1.096401 6.670636 4.041114 8.018845 4.120659 7.867815 6.495315 4.676521 6.074817 6.656372 9.970893 7.177215 5.978705 4.354942 2.522488 0.000000 0.4196197 0.1902326 0.1445381 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12397 LenP2D= 39595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1160.08405548819 -1160.06227796741 0.021777520774 -1160.36885968219 -0.306581714775 -1160.30773057013 0.061129112061 -1160.44634055518 -0.138609985052 -1160.45389803507 -0.007557479893 -1160.45430078129 -0.000402746220 -1160.45449300466 -0.000192223368 -1160.45451489182 -0.000021887161 -1160.45435866289 0.000156228930 -1160.45436338040 -0.000004717514 -1160.45436209452 0.000001285883 -1160.45436378770 -0.000001693180 -1160.45436383751 -0.000000049807 -1160.45436383962 -0.000000002115 -1160.45436383978 -0.000000000153 -1160.45436383980 -0.000000000022 -1160.45436384 17 1.156297540442e+03 -6.814766837597e+03 2.449661994751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. -1.27827926e+00 -1.50448568e-01 -2.08814574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011157048 0.020912555 -0.001655257 -0.003608722 -0.015238956 0.005019699 0.016654526 -0.019746112 0.021474013 -0.002359866 0.024564290 0.013851301 -0.018043159 -0.032796941 -0.001252172 0.024101118 0.009034609 -0.012741128 -0.057537458 -0.037284205 -0.005435661 0.014966823 -0.004294463 -0.005289601 0.003585034 0.003365989 -0.005893322 -0.007229426 0.008262279 -0.003019087 0.020921734 0.013941417 -0.003815524 -0.000139763 0.005523497 0.006456823 0.012102783 0.010912516 -0.008525335 0.052237727 0.032116278 0.003884698 -0.003966058 0.001260665 0.007552251 0.010388110 0.003906911 0.003175035 -0.003650094 -0.011716928 -0.013839690 -0.011570544 -0.002273919 -0.004689875 0.009439199 -0.005796116 -0.011391496 -0.014275340 0.003337733 0.007622041 -0.002463856 -0.009888016 -0.014946899 0.004632496 0.010945906 0.016288968 -0.010299608 0.003332724 0.006871228 -0.010207747 -0.002663540 -0.006206688 0.002120255 0.001603525 -0.009765795 -0.009060366 0.008856472 0.003111018 0.005810897 -0.011431172 0.008615454 0.000168304 -0.016064992 -0.000938619 -0.000310468 0.004280415 -0.003902786 0.002416507 0.001411570 0.003808107 0.003830619 0.003140570 0.001565188 -0.001882047 0.002520387 0.003741761 -0.002662799 -0.001565999 0.002913674 -0.001578032 -0.001346287 -0.002186077 -0.004679294 -0.001362332 -0.001412055 -0.003704304 -0.000887226 -0.000923557 -0.003401322 0.001433532 0.002511490 0.000411190 -0.000306634 -0.000632130 0.057537458 0.012657363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.47875501553 -1160.47882341670 -0.000068401169 -1160.47882105727 0.000002359433 -1160.47882674073 -0.000005683458 -1160.47896489075 -0.000138150021 -1160.47896746489 -0.000002574141 -1160.47896479073 0.000002674159 -1160.47896871072 -0.000003919994 -1160.47896880246 -0.000000091736 -1160.47896880508 -0.000000002622 -1160.47896880544 -0.000000000354 -1160.47896880546 -0.000000000023 -1160.47896881 12 1.155262480337e+03 -6.765324110272e+03 2.425528146981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824045 -18.802659 -18.793143 -18.782406 -18.765841 -18.761885 -18.761814 -14.011337 -10.052278 -10.015521 -9.987434 -9.975440 -9.973869 -9.960805 -9.960160 -9.956284 -9.949459 -9.938017 -9.935728 -9.927811 -9.922754 -9.921394 -9.914917 -1.032193 -0.999017 -0.953857 -0.950042 -0.943882 -0.934788 -0.918944 -0.877053 -0.785404 -0.746529 -0.732249 -0.716023 -0.696411 -0.678452 -0.637344 -0.604444 -0.595609 -0.585572 -0.572332 -0.559298 -0.516334 -0.504598 -0.495069 -0.488705 -0.480393 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85928 0.94633 0.91782 1.07161 1.21428 1.13028 0.24164 0.39830 0.30705 1.13225 0.85950 0.92745 0.92232 1.04689 1.06622 1.33648 0.30113 0.30344 0.49090 1.13235 0.85944 0.94475 0.92004 1.27595 1.00900 1.15299 0.49294 0.23113 0.42576 1.13235 0.85946 0.94613 0.91932 1.29306 1.06140 1.08290 0.49512 0.36067 0.29774 1.13232 0.85948 0.94120 0.91816 1.07244 1.04886 1.32304 0.26526 0.35476 0.54547 1.13237 0.85937 0.95430 0.88944 1.13805 1.19905 1.10842 0.36868 0.43442 0.33383 1.13253 0.85915 0.97731 0.85053 1.12152 1.06879 1.18932 0.27609 0.34945 0.38970 1.15975 0.83026 0.88580 0.76646 1.15367 0.85251 0.91578 0.24534 0.24007 -0.03180 1.17443 0.81399 0.73943 0.55916 0.87535 0.88966 0.78922 0.09155 0.18553 0.03806 1.17442 0.81402 0.74362 0.56405 0.89892 0.77965 0.87795 0.03497 0.04663 0.15045 1.17444 0.81399 0.73935 0.58147 0.92596 0.74949 0.87633 0.24341 0.05783 0.07060 1.17463 0.81379 0.76527 0.59576 0.91019 0.75451 0.79736 0.10541 0.12595 0.05179 1.17440 0.81393 0.74207 0.59235 0.79063 0.89949 0.87890 0.05547 0.15780 0.04740 1.17469 0.81386 0.81347 0.22683 0.79810 0.77751 0.84185 0.05678 0.15920 0.12858 1.17444 0.81382 0.77062 0.31622 0.75114 0.84800 0.93106 -0.06329 0.16370 -0.07779 1.17434 0.81377 0.75843 0.42959 0.92214 0.81136 0.85796 0.12292 0.22478 0.06951 1.17437 0.81400 0.75486 0.58437 0.94160 0.77741 0.90133 0.08364 0.20577 0.13406 1.17435 0.81387 0.75770 0.41642 0.90782 0.79809 0.90509 -0.27555 0.14450 -0.09300 1.17441 0.81411 0.75520 0.53978 0.90962 0.77815 0.91668 -0.03264 0.22715 0.14472 1.17437 0.81404 0.75106 0.56829 0.94158 0.78962 0.88661 0.17930 0.22182 0.10106 1.17441 0.81402 0.75865 0.53627 0.94019 0.76437 0.89744 0.16219 0.20410 0.06226 1.17439 0.81415 0.75585 0.51453 0.92030 0.78514 0.90892 0.03390 0.20501 0.06722 1.17443 0.81413 0.77118 0.49969 0.89523 0.77619 0.90739 0.15392 0.21002 0.16219 0.51285 0.23101 0.50793 0.23604 0.51347 0.20142 0.50961 0.18729 0.50920 0.22337 0.47617 0.16298 0.48602 0.15777 0.45808 0.15166 0.50437 0.18635 0.47116 0.14259 0.51478 0.25131 0.51441 0.24812 0.51435 0.23862 0.51323 0.25397 0.51614 0.23865 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 O O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.218970 -0.386581 -0.444359 -0.448155 -0.461013 -0.417918 -0.214388 -0.017832 -0.156372 -0.084679 -0.232843 -0.094650 -0.152430 0.209126 0.372094 -0.184789 -0.371408 0.450709 -0.227181 -0.427751 -0.313899 -0.179415 -0.364367 0.256134 0.256036 0.285103 0.303104 0.267431 0.360846 0.356210 0.390259 0.309281 0.386245 0.233906 0.237477 0.247029 0.232804 0.245206 0.00000 -1.17904941e+00 -2.50652663e-01 -1.73457075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9968 -0.6371 -0.4409 3.0954 -112.6353 -138.9619 -119.2580 3.3542 -12.0569 7.4144 10.9831 -15.3435 4.3603 3.3542 -12.0569 7.4144 -176.5572 -54.9535 64.5936 -12.3915 -11.0886 -7.0602 -11.0993 -23.8412 30.6288 -3.6309 -5751.5505 -916.8052 -2242.5319 -177.1970 194.7772 -255.3724 -291.6882 217.2528 -109.4079 -1160.9954 -1256.7811 -512.5222 14.8260 189.8518 -140.3997 0 -1160.4789688 9.002E-9 4.285E-5 8.1656842,-11.407491,3.2418067,2.4937983,-8.964023,5.5123915 C01[X(C15H15N1O7)] -1.1790494 -0.2506527 -0.1734571 @ 0.000018875 0.000098132 0.000020339 -0.000062150 0.000065296 0.000012539 -0.000048197 -0.000004058 0.000008649 0.000037068 0.000004394 0.000053900 -0.000002901 -0.000017215 -0.000040608 -0.000080309 0.000008507 0.000014794 -0.000042262 0.000001920 -0.000054761 0.000014760 0.000001703 -0.000047867 -0.000017465 -0.000023840 -0.000079432 0.000019721 -0.000012986 -0.000016137 0.000024752 -0.000042429 0.000161794 -0.000048472 -0.000100105 0.000054322 -0.000004468 -0.000024233 -0.000186309 0.000149306 -0.000054445 0.000118638 -0.000029853 -0.000028302 0.000045137 0.000054957 0.000040728 0.000025126 -0.000025194 -0.000030484 -0.000057501 -0.000057676 -0.000014376 -0.000031673 0.000008602 0.000005604 -0.000017598 0.000011865 0.000011831 0.000016988 0.000000905 -0.000005878 -0.000031506 0.000029405 0.000036079 0.000005786 -0.000044796 -0.000026922 0.000051777 0.000012174 -0.000014534 0.000005715 -0.000024907 0.000014980 -0.000010467 0.000011766 -0.000015469 -0.000013427 0.000007225 0.000021569 -0.000030952 0.000016643 -0.000005489 -0.000007014 0.000028585 0.000030876 0.000014838 -0.000006387 0.000019032 0.000002777 0.000053434 0.000002976 -0.000013021 0.000010800 -0.000002372 0.000035540 0.000015330 0.000000445 0.000019867 -0.000014436 -0.000005034 0.000003875 -0.000004112 0.000006207 -0.000008681 -0.000003890 0.000015559 0.000002506 -0.000010922 0.000017952 -0.000014071 0.000002229 0.000024381 -0.000013882 306.1629999999998 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000258534 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H15NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1629999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8646.inp" -scrdir="/scratch/" chk=000258534-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 000258534 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000478 0.000089 0.082026 0.028018 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.597741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.0545209560 260 612 260 84 84 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 38 38 38 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 0 306.1629999999998 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393829 0.000000 4.268390 4.134294 0.000000 3.176401 3.625641 3.307499 0.000000 3.307209 2.683754 2.846581 4.500047 0.000000 3.636074 4.754196 5.445299 6.274993 3.516208 0.000000 2.906204 3.286172 5.760566 5.885069 3.327974 2.324361 0.000000 4.416609 2.805725 5.535757 3.878774 5.176967 7.494894 5.911717 0.000000 2.852668 3.256822 1.462533 2.488843 2.468834 4.500985 4.684686 4.955748 0.000000 2.512671 2.432194 2.493108 1.468153 3.080585 5.280783 4.785960 3.498945 1.556080 0.000000 2.551537 3.045048 2.460989 3.746912 1.467651 3.064273 3.422189 5.454636 1.545916 2.574435 0.000000 1.443077 1.493850 3.781351 2.398791 3.165036 4.719169 3.698536 3.083704 2.581643 1.542743 2.793731 0.000000 1.475419 2.998199 3.823785 3.915289 2.544639 2.382128 2.503209 5.481404 2.531231 3.000075 1.555687 2.483654 0.000000 2.475177 3.451990 4.982729 5.338710 2.871488 1.399763 1.243766 6.162986 3.874059 4.293881 2.532112 3.485946 1.532729 0.000000 3.298471 1.414437 5.496044 4.592412 3.923957 5.639544 3.712659 2.438020 4.647356 3.638002 4.408631 2.499925 4.126648 4.270691 0.000000 4.258710 2.462021 6.084878 4.708340 5.034938 7.010897 5.128893 1.388450 5.361570 4.063214 5.471698 3.176916 5.287864 5.633969 1.440135 0.000000 3.878398 2.424343 6.480476 5.819400 4.400270 5.474185 3.251667 3.722089 5.587386 4.807240 4.998038 3.533228 4.508295 4.164171 1.395038 2.472517 0.000000 5.465111 3.770915 7.515087 6.072125 6.291052 8.042459 5.954370 2.492834 6.798069 5.506115 6.814259 4.535807 6.518370 6.661288 2.478078 1.449708 2.850559 0.000000 5.164673 3.732140 7.818101 6.949511 5.781543 6.742642 4.443805 4.241153 6.959211 6.056695 6.425934 4.777350 5.894237 5.471749 2.442239 2.853335 1.429344 2.451554 0.000000 5.830620 4.250654 8.265446 7.060832 6.587832 7.907373 5.654555 3.781006 7.474347 6.347795 7.202810 5.181533 6.757651 6.575299 2.838419 2.492584 2.458989 1.431958 1.396795 0.000000 6.558851 4.921061 8.308220 6.615079 7.441165 9.374961 7.344023 2.858875 7.690161 6.278721 7.921185 5.505935 7.699047 7.985874 3.770904 2.460046 4.283109 1.433634 3.782635 2.519751 0.000000 6.641607 5.077060 7.893604 6.026998 7.518821 9.727296 7.895012 2.452045 7.391215 5.903944 7.889921 5.427712 7.814503 8.351154 4.227123 2.787049 5.087689 2.446778 4.897290 3.777739 1.395987 0.000000 5.650457 4.152014 6.546521 4.674109 6.462218 8.831698 7.221423 1.346972 6.085040 4.587042 6.729613 4.329503 6.777105 7.495549 3.656261 2.339603 4.811725 2.798897 5.033717 4.228974 2.436006 1.432176 0.000000 3.093359 4.113504 2.060731 2.472304 3.415270 4.702194 5.203827 5.659344 1.104712 2.168288 2.179283 3.128563 2.776998 4.245937 5.456209 6.129839 6.379223 7.557589 7.743439 8.252437 8.406371 8.048718 6.720282 0.000000 3.378474 2.422386 2.542567 2.125712 3.162585 5.948206 5.260924 3.006336 2.194056 1.106269 3.135327 2.147420 3.817311 4.926658 3.498626 3.716419 4.763423 5.147600 5.926498 6.088380 5.823047 5.370578 4.028711 3.012659 0.000000 3.445647 4.116163 2.703551 4.556129 2.043562 2.879066 3.931364 6.537805 2.179391 3.522486 1.101612 3.868240 2.173294 2.878573 5.457830 6.557274 5.939461 7.885495 7.366187 8.217401 9.008811 8.976565 7.800347 2.490680 4.067510 0.000000 2.039672 2.139074 4.642393 2.438037 4.244315 5.588794 4.384584 2.643741 3.481303 2.184246 3.864445 1.098463 3.379233 4.315712 2.582164 2.841978 3.674966 4.091477 4.694498 4.866285 4.906697 4.767211 3.732878 3.860061 2.673502 4.917886 0.000000 2.064158 4.022150 4.177267 4.162266 3.433866 2.463895 3.260243 6.320066 2.889228 3.562841 2.168357 3.240151 1.104664 2.143561 5.129058 6.220009 5.509090 7.449733 6.858327 7.709012 8.584964 8.639789 7.564964 2.701268 4.519181 2.372718 3.991491 0.000000 4.468415 3.890045 0.996729 3.932085 2.298217 5.341462 5.505965 5.441626 1.985370 2.835973 2.457180 3.911805 3.942658 4.858197 5.205354 5.859278 6.102297 7.240643 7.418372 7.910013 8.087989 7.769949 6.493579 2.848625 2.621511 2.724688 4.847510 4.490724 0.000000 4.061656 4.338902 3.087261 0.990556 4.877809 6.892251 6.674856 4.406223 2.693448 2.009443 4.158330 3.266000 4.601054 6.057946 5.351799 5.384670 6.622698 6.751337 7.753339 7.813804 7.190491 6.465017 5.059396 2.598492 2.361438 4.836528 3.377042 4.789533 3.815843 0.000000 2.986464 1.763440 3.310214 4.276551 1.008323 3.909566 3.073684 4.303813 2.758903 2.822335 2.025772 2.589864 2.662497 2.938109 2.934417 4.054804 3.471677 5.286931 4.840164 5.592641 6.454886 6.593676 5.608200 3.764070 2.782530 2.881117 3.591605 3.705952 2.791090 4.770193 0.000000 3.662431 2.627841 6.371473 6.058723 3.984774 4.560435 2.290355 4.582510 5.437440 4.944034 4.572003 3.672748 3.989164 3.336071 2.145508 3.451736 1.093526 3.943532 2.209091 3.454931 5.375678 6.146032 5.765562 6.197405 5.039711 5.394754 4.041456 4.971594 5.970335 6.869580 3.199320 0.000000 4.402052 5.280676 6.267060 7.168056 4.074944 0.995056 2.417692 8.049220 5.390566 6.111283 3.898766 5.445321 3.263437 1.973310 6.006035 7.424560 5.618077 8.337289 6.779805 8.037679 9.718520 10.190070 9.389030 5.665556 6.700817 3.707213 6.287952 3.431292 6.056414 7.806258 4.411130 4.604515 0.000000 5.839073 4.601392 8.630880 7.905528 6.377128 6.934772 4.622562 5.335805 7.752744 6.971589 7.053595 5.648111 6.437707 5.774684 3.425030 3.948250 2.180440 3.447203 1.095062 2.165195 4.679618 5.884363 6.109747 8.522858 6.893056 7.914854 5.622731 7.368864 8.192445 8.730819 5.503436 2.532737 6.818630 0.000000 6.873141 5.346714 9.346091 8.079548 7.650352 8.871811 6.581464 4.672701 8.568240 7.420180 8.290095 6.254479 7.812930 7.563388 3.934711 3.482027 3.456099 2.187144 2.171434 1.096293 2.760709 4.146511 4.892863 9.339281 7.139324 9.295992 5.879320 8.748596 8.976665 8.825406 6.659229 4.368491 8.940976 2.506526 0.000000 7.508064 5.900779 9.385001 7.688100 8.405923 10.216978 8.096297 3.955101 8.759750 7.360722 8.929207 6.529139 8.649815 8.831725 4.661344 3.459562 4.939830 2.189970 4.151191 2.763515 1.096226 2.174056 3.442355 9.477304 6.912250 10.011175 5.913077 9.538496 9.136630 8.271696 7.407655 6.021726 10.495582 4.869637 2.550841 0.000000 7.633935 6.131058 8.706622 6.749834 8.525157 10.792583 8.982919 3.420292 8.274637 6.769931 8.873526 6.404384 8.830386 9.419484 5.319989 3.879871 6.166883 3.451633 5.894803 4.689388 2.177160 1.094171 2.190265 8.891145 6.207538 9.953058 5.697877 9.622596 8.616432 7.098522 7.621134 7.231901 11.272424 6.838331 4.885035 2.531416 0.000000 6.067043 4.749078 6.446329 4.479769 6.830795 9.337177 7.920896 2.077514 6.121276 4.637285 6.989910 4.705523 7.162613 8.051632 4.513950 3.319496 5.763025 3.895180 6.093298 5.324730 3.430864 2.197119 1.096400 6.670635 4.041113 8.018844 4.120659 7.867815 6.495314 4.676521 6.074817 6.656371 9.970893 7.177215 5.978705 4.354941 2.522488 0.000000 C15H15NO7 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 0 306.1629999999998 AuxInfo=1/0/N:19,22,20,21,17,23,18,15,16,9,11,10,13,14,12,8,3,5,4,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.2,21.1/rA:38OOOOOOO1N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s6s7s13;s2;s8s15;s15;s16;s17;s18s19;s18;s21;s8s22;s9;s10;s11;s12;s13;s3;s4;s5;s17;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4196197 0.1902326 0.1445380 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= 14196 NPrTT= 73681 LenC2= 12397 LenP2D= 39595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1160.11987489119 -1160.04520684701 0.074668044183 -1160.36784672868 -0.322639881676 -1160.25138398529 0.116462743388 -1160.45917516819 -0.207791182898 -1160.47720625898 -0.018031090793 -1160.47857115342 -0.001364894440 -1160.47883698956 -0.000265836140 -1160.47889318535 -0.000056195788 -1160.47896477556 -0.000071590209 -1160.47896757439 -0.000002798834 -1160.47896596969 0.000001604701 -1160.47896920302 -0.000003233332 -1160.47896943439 -0.000000231369 -1160.47896944056 -0.000000006167 -1160.47896944089 -0.000000000328 -1160.47896944099 -0.000000000105 -1160.47896944105 -0.000000000054 -1160.47896944 18 1.155262470065e+03 -6.765324060803e+03 2.425528100341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 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= 770000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.06D+02 1.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.78D+02 2.33D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.71D-01 8.67D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.09D-04 1.01D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.34D-08 2.35D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.21D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.98D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.323 -10.228 225.423 -3.359 7.408 106.488 437.348 -15.958 460.522 -9.832 22.315 186.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5600.600S 2018-02-22T02:52:38.000+01:00 -18.82405 -18.80266 -18.79313 -18.78242 -18.76583 -18.76189 -18.76181 -14.01134 -10.05228 -10.01552 -9.98744 -9.97544 -9.97388 -9.96081 -9.96015 -9.95628 -9.94946 -9.93802 -9.93573 -9.92781 -9.92275 -9.92140 -9.91492 -1.03220 -0.99901 -0.95386 -0.95004 -0.94388 -0.93478 -0.91894 -0.87705 -0.78540 -0.74653 -0.73225 -0.71602 -0.69641 -0.67845 -0.63735 -0.60444 -0.59561 -0.58557 -0.57233 -0.55930 -0.51633 -0.50460 -0.49507 -0.48871 -0.48039 -0.46944 -0.45904 -0.45222 -0.44174 -0.43098 -0.42335 -0.42099 -0.41578 -0.41151 -0.40295 -0.39641 -0.38262 -0.37896 -0.37613 -0.36913 -0.36012 -0.35463 -0.34394 -0.34039 -0.32712 -0.31952 -0.30722 -0.30141 -0.29104 -0.28755 -0.28519 -0.27682 -0.26045 -0.25797 -0.24283 -0.24028 -0.23872 -0.23574 -0.21740 -0.21116 -0.21000 -0.09626 -0.06642 -0.06117 -0.03039 0.01700 0.01994 0.02776 0.03977 0.04921 0.07110 0.09120 0.09601 0.09802 0.10196 0.10545 0.10758 0.11214 0.11718 0.12229 0.12577 0.13447 0.13944 0.14609 0.15448 0.15937 0.16193 0.16908 0.17404 0.18264 0.18667 0.20369 0.21078 0.21400 0.22642 0.22956 0.23057 0.24132 0.24601 0.25302 0.25872 0.26693 0.27106 0.27509 0.28582 0.29920 0.30792 0.31140 0.31481 0.31854 0.32680 0.33472 0.33706 0.34302 0.34684 0.35156 0.36092 0.36418 0.36454 0.37703 0.38209 0.38451 0.38539 0.38874 0.39258 0.39863 0.40497 0.41539 0.42099 0.42582 0.43463 0.43972 0.45268 0.45616 0.46547 0.46988 0.47388 0.48472 0.49993 0.52531 0.53042 0.54559 0.55517 0.56041 0.56888 0.58760 0.60451 0.61225 0.61656 0.61891 0.63230 0.64382 0.64965 0.66591 0.67947 0.68949 0.70833 0.71497 0.72615 0.73938 0.75950 0.77277 0.79206 0.80178 0.81137 0.82399 0.83651 0.85641 0.86602 0.87237 0.89069 0.90494 0.91040 0.91653 0.92499 0.94078 0.95479 0.95785 0.96838 0.97689 0.97992 0.99173 1.02959 1.03180 1.04896 1.05104 1.06690 1.07324 1.08268 1.09556 1.11381 1.13338 1.14455 1.15594 1.16706 1.17664 1.20666 1.23253 1.25696 1.26605 1.31645 1.36418 1.38035 1.39968 1.44714 1.48251 1.50572 1.59395 1.63900 1.66079 1.71745 1.80253 1.81717 1.93216 22.27049 22.35481 22.44811 22.45585 22.53340 22.55003 22.56705 22.57712 22.59832 22.61093 22.64546 22.66088 22.69419 22.71485 22.77216 31.54874 41.44451 41.48364 41.49852 41.52743 41.55977 41.56440 41.59594 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 O O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.219110 -0.386551 -0.444359 -0.448222 -0.461014 -0.417910 -0.214381 -0.017699 -0.156517 -0.084488 -0.232863 -0.094479 -0.152384 0.209125 0.372024 -0.184804 -0.371459 0.450675 -0.227167 -0.427779 -0.313841 -0.179436 -0.364467 0.256158 0.256019 0.285119 0.303103 0.267426 0.360857 0.356204 0.390223 0.309327 0.386249 0.233903 0.237472 0.247009 0.232813 0.245227 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 O O O O O O O N C C C C C C C C C C C C C C C -0.219110 -0.386551 -0.083502 -0.092019 -0.070791 -0.031661 -0.214381 -0.017699 0.099641 0.171531 0.052256 0.208623 0.115042 0.209125 0.372024 -0.184804 -0.062133 0.450675 0.006735 -0.190307 -0.066832 0.053377 -0.119240 0.00000 1.11458860e+00 4.90129032e-01 2.14209308e-02 2.45323382e+02 -1.02283757e+01 2.25422741e+02 -3.35931748e+00 7.40760137e+00 1.06488109e+02 -4.5941 -0.0007 -0.0006 -0.0001 4.0634 6.5005 18.6208 37.7088 47.1359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3812 37.6961 47.1000 56.2387 73.8908 88.1658 114.4197 145.9606 156.7717 174.0421 178.6323 216.5105 226.7132 254.3618 264.0442 298.8356 304.6360 325.0929 363.9529 382.6235 399.0458 422.3724 428.6243 465.5440 471.0354 480.1368 500.9451 517.0262 540.6328 542.3548 580.9960 590.8105 596.6967 632.2670 642.1118 663.8598 698.1093 723.9956 742.1117 767.8979 771.6024 793.6549 800.8089 811.2913 829.8428 845.6139 855.1130 878.6755 905.5995 927.8647 928.3909 945.9364 984.6156 989.0184 993.0437 1009.6977 1023.0662 1030.5058 1035.8372 1047.8806 1058.1474 1074.4894 1092.4444 1127.4335 1140.3933 1177.8403 1192.6831 1216.1537 1223.7639 1228.4549 1242.0439 1243.3374 1249.3865 1258.4312 1271.8780 1288.2306 1294.9230 1323.3142 1336.0846 1341.3366 1346.1966 1375.0786 1376.4840 1395.6293 1399.3611 1424.1261 1439.6285 1454.7779 1493.6958 1560.7949 1588.3830 1619.0038 1684.1241 3028.6902 3038.2817 3048.0678 3077.7548 3127.2187 3128.4561 3128.7773 3133.8901 3155.7795 3168.9951 3179.8378 3250.3113 3480.2383 3524.4323 3569.7626 5.9587 6.7327 6.6098 7.8167 7.0746 8.1701 5.9857 5.2458 7.4527 5.5988 4.6274 6.5236 6.5291 6.2650 5.7481 1.1892 6.9171 5.0820 5.5269 6.7798 5.9745 4.3390 4.6079 4.9644 3.6490 5.2469 1.1865 4.8547 7.0318 2.3233 4.6594 4.2828 4.8675 2.2228 3.6291 4.1836 4.4629 2.0578 1.9810 3.4989 1.3809 4.1517 2.3755 5.6857 5.2306 2.2611 3.5726 6.3787 3.4040 1.5500 3.4086 1.4406 1.3664 3.2576 1.3916 4.6475 3.1223 3.3737 3.5230 2.6075 3.1168 2.5748 4.1581 3.2827 1.3737 1.2616 1.1262 2.0276 1.2662 1.2976 1.7084 1.7345 2.0182 1.1971 1.2689 1.3425 1.3431 1.3284 1.6139 4.4399 1.5076 1.2349 1.8476 1.4582 2.5527 2.9871 1.1922 2.5947 3.9926 6.7787 5.7069 6.9561 9.4186 1.0851 1.0843 1.0855 1.0871 1.0883 1.0892 1.0884 1.0915 1.0948 1.0991 1.0960 1.0674 1.0649 1.0643 1.0662 0.0012 0.0056 0.0086 0.0146 0.0228 0.0374 0.0462 0.0658 0.1079 0.0999 0.0870 0.1802 0.1977 0.2388 0.2361 0.0626 0.3782 0.3164 0.4313 0.5848 0.5605 0.4561 0.4988 0.6339 0.4770 0.7127 0.1754 0.7646 1.2109 0.4026 0.9267 0.8808 1.0211 0.5235 0.8816 1.0863 1.2815 0.6355 0.6428 1.2156 0.4844 1.5408 0.8975 2.2049 2.1222 0.9526 1.5392 2.9016 1.6448 0.7862 1.7310 0.7595 0.7805 1.8774 0.8086 2.7916 1.9255 2.1109 2.2272 1.6869 2.0562 1.7515 2.9238 2.4584 1.0526 1.0312 0.9439 1.7669 1.1172 1.1537 1.5528 1.5798 1.8561 1.1170 1.2094 1.3127 1.3269 1.3706 1.6974 4.7065 1.6098 1.3758 2.0625 1.6735 2.9452 3.5694 1.4557 3.2354 5.2484 9.7294 8.4833 10.7427 15.7393 5.8643 5.8975 5.9419 6.0670 6.2708 6.2811 6.2774 6.3159 6.4237 6.5031 6.5295 6.6443 7.5991 7.7892 8.0048 0.2173 1.0029 2.0616 1.8470 1.7804 1.6304 0.3045 0.2726 0.9690 2.8197 3.8748 9.0934 5.0934 4.4280 2.8912 112.8447 5.0345 15.7537 21.6016 7.5256 19.1753 0.8414 7.1842 1.4640 1.4175 7.9997 91.5580 16.1987 1.7882 42.0123 12.3594 10.9468 30.8355 85.0653 11.2803 12.8628 18.1237 102.6881 38.7224 45.9898 10.8933 59.0606 37.2960 45.4485 144.5339 38.6319 88.8339 101.6347 9.7611 16.4086 25.6175 0.2265 1.3435 166.4870 4.5905 217.7537 6.8145 20.4255 142.4580 77.2960 105.3911 76.2130 14.3658 23.5727 6.6379 21.5720 69.2241 20.3743 53.8995 20.7270 1.6236 34.4543 30.0147 11.0766 2.5272 12.8134 2.9686 1.7648 28.3531 9.4786 14.7393 22.6753 65.2135 30.4144 5.2591 4.7543 71.1545 62.6289 43.6122 36.9496 6.2999 11.6624 246.6197 7.7073 7.1474 21.0569 40.9898 8.8519 3.8839 2.0784 14.7745 26.5648 29.1265 12.3652 438.2113 18.3292 41.0835 14.7290 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.05 -0.03 -0.01 0.05 -0.07 0.08 -0.07 -0.08 0.03 0.06 -0.11 0.05 -0.06 0.01 -0.03 -0.02 0.23 -0.03 0.02 0.03 -0.03 0.00 0.13 0.04 -0.01 -0.05 0.03 0.03 -0.09 0.02 -0.03 0.02 -0.02 0.06 -0.07 -0.04 0.02 0.04 -0.03 0.01 0.09 0.00 0.03 -0.08 -0.01 0.00 0.02 0.02 0.04 -0.20 0.00 -0.02 0.00 0.03 0.01 -0.22 0.02 -0.02 -0.12 -0.01 -0.05 0.11 -0.03 -0.06 0.22 -0.04 -0.03 0.23 0.03 0.01 -0.05 0.06 0.03 -0.11 0.03 -0.06 0.05 -0.04 0.10 -0.10 -0.06 0.04 0.06 0.10 -0.10 -0.06 0.06 0.05 -0.13 0.04 -0.03 -0.01 0.02 0.05 -0.26 -0.02 -0.03 0.26 0.05 0.02 -0.31 0.03 -0.04 -0.14 0.00 -0.07 0.10 -0.04 -0.08 0.31 -0.06 -0.03 0.31 -0.04 0.01 -0.04 -0.01 -0.02 -0.06 0.28 0.12 0.26 -0.18 0.08 -0.23 0.08 0.09 0.00 -0.07 -0.05 -0.05 -0.08 0.00 -0.08 -0.01 -0.02 -0.07 0.07 0.00 0.12 0.01 -0.01 -0.11 0.05 0.01 0.05 -0.02 0.01 -0.08 -0.03 -0.03 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