Gaussian 09 GINC-KIMIK2023 CBGUSER 000291224 EM64L-G09RevD.01 11-Apr-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 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10963.inp" -scrdir="/scratch/" chk=000291224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291224 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 3 3 5 17 7 9 10 8 11 12 22 8 17 23 24 25 11 13 12 14 15 16 18 26 19 27 20 28 21 29 20 30 21 31 32 33 1.2149 1.2185 1.5354 1.1544 1.5804 1.5277 1.5237 1.5538 1.517 1.5181 1.1089 1.554 1.4613 1.1269 1.1072 1.1055 1.4194 1.389 1.4219 1.388 1.3884 1.3878 1.4054 1.0903 1.4057 1.0935 1.4049 1.0881 1.4055 1.0878 1.3943 1.0901 1.3936 1.09 1.09 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 3 7 7 9 8 8 8 11 11 12 5 5 5 8 8 17 6 6 6 7 7 24 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 13 13 20 14 14 21 15 15 18 16 16 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 2 5 5 7 9 10 9 10 10 11 12 22 12 22 22 8 17 23 17 23 23 7 24 25 24 25 25 11 13 13 12 14 14 9 15 15 10 16 16 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 125.1511 118.3933 116.425 109.8555 110.3004 115.2102 106.7875 107.0287 107.2749 106.504 107.1065 110.9058 106.5532 112.7563 112.6285 109.2057 111.0572 107.8791 110.3011 109.89 108.4673 110.2494 109.4896 109.9247 111.0412 109.8498 106.207 112.4049 127.2604 120.3333 111.8731 127.9115 120.2113 113.7224 125.7588 120.5177 114.204 125.277 120.5185 118.9333 121.8039 119.2619 119.043 121.3599 119.5934 118.966 120.9095 120.1238 119.0062 120.9514 120.0424 120.7149 119.234 120.0508 120.7168 119.182 120.1012 120.5344 119.4766 119.9889 120.5039 119.4531 120.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 17 17 7 7 14 14 -1 -2 180.8096 estimate D2E/DX2|estimate D2E/DX2 179.4321 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 7 7 10 10 3 3 7 7 9 9 11 11 11 12 12 12 22 22 22 8 8 12 12 22 22 8 8 11 11 22 22 5 5 5 17 17 17 23 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 9 10 7 9 10 8 17 23 8 17 23 8 17 23 11 13 11 13 11 13 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 9 15 9 15 9 15 10 16 10 16 10 16 6 24 25 6 24 25 6 24 25 6 15 6 15 18 26 18 26 6 16 6 16 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 15 32 15 32 16 33 16 33 155.0992 -87.4493 34.1588 -26.8087 90.6429 -147.7491 175.9671 -62.1752 56.566 56.3481 178.2057 -63.0531 -58.2844 63.5733 -177.6855 -178.6493 1.7884 -59.3179 121.1198 55.1482 -124.4141 -178.8129 1.9319 58.7204 -120.5348 -55.5839 125.1609 -58.0708 179.4827 63.1737 55.6381 -66.8085 176.8826 178.9018 56.4552 -59.8537 59.3003 -120.3178 -54.7863 125.5956 -178.8384 1.5435 -59.3707 120.3548 54.3049 -125.9696 178.4359 -1.8386 1.3417 122.871 -119.9474 -120.9712 0.5581 117.7397 119.4902 -118.9805 -1.7989 0.5426 -179.8171 -179.861 -0.2207 179.7078 0.0417 0.1767 -179.4894 0.6414 -179.0985 179.9614 0.2215 179.0171 -1.6856 -0.1831 179.1142 179.7386 -0.5571 0.1444 179.8487 -179.808 0.2802 -0.0986 179.9896 -0.0637 -179.8827 179.611 -0.2079 0.0279 -179.9881 -179.282 0.702 -0.031 179.8128 -179.7377 0.1061 -0.0573 179.9901 179.8554 -0.0973 -0.0098 -179.8528 179.8077 -0.0353 0.0941 -179.9535 -179.8898 0.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10484 LenP2D= 35283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.87D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00401 0.01148 0.01197 0.01407 0.01445 0.01574 0.01838 0.02053 0.02060 0.02094 0.02095 0.02099 0.02102 0.02123 0.02131 0.02146 0.02158 0.02161 0.02163 0.02202 0.03811 0.04784 0.04833 0.05211 0.05323 0.05586 0.06050 0.06767 0.07192 0.07707 0.07848 0.08001 0.08907 0.09316 0.09470 0.10338 0.11134 0.14404 0.15807 0.15990 0.15999 0.16000 0.16000 0.16001 0.16012 0.16078 0.17823 0.19920 0.21973 0.22000 0.22628 0.22736 0.23110 0.24283 0.24605 0.24913 0.25300 0.26013 0.26604 0.27612 0.28160 0.28745 0.30098 0.30793 0.31738 0.32718 0.32914 0.33095 0.34771 0.34793 0.34806 0.34812 0.34829 0.34864 0.35032 0.35069 0.35606 0.36853 0.38844 0.41742 0.41867 0.43502 0.43643 0.45466 0.45679 0.46480 0.46521 0.47429 0.48283 0.70508 0.93714 1.28330 RFO step: Lambda=-2.84384236D-07. 1 2 0.00077653 0.00000039 0.00000034 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.42852 2.42991 2.90311 2.25367 3.00351 2.90943 2.89961 2.97071 2.87808 2.88401 2.08321 2.98346 2.78654 2.08659 2.08299 2.08455 2.68218 2.65902 2.68792 2.65990 2.65939 2.65939 2.67617 2.06871 2.67499 2.06573 2.67617 2.07096 2.67475 2.07098 2.67136 2.06940 2.67079 2.06944 2.06996 2.06992 2.17250 2.04669 2.06249 1.92552 1.91068 1.98610 1.85972 1.87455 1.90276 1.85676 1.86178 1.92577 1.88844 1.96459 1.96069 1.88880 1.95558 1.87497 1.93645 1.92781 1.87954 1.91315 1.91174 1.91792 1.92044 1.91025 1.89021 1.95432 2.21799 2.11086 1.94106 2.23588 2.10556 1.98145 2.20815 2.09352 1.99326 2.19384 2.09582 2.07491 2.11601 2.09212 2.07671 2.11177 2.09465 2.08548 2.09628 2.10141 2.08611 2.09560 2.10148 2.10285 2.08727 2.09305 2.10539 2.08522 2.09257 2.09875 2.09291 2.09151 2.09674 2.09381 2.09263 3.16497 3.10707 2.96713 -1.27486 0.85892 -0.23085 1.81034 -2.33906 3.08629 -1.05633 1.00460 1.01373 -3.12889 -1.06796 -1.02324 1.11732 -3.10494 3.13911 -0.00872 -1.06183 2.07352 0.95625 -2.19158 -3.09431 0.08734 1.05235 -2.04918 -0.95617 2.22548 -1.01629 -3.12497 1.08371 0.99667 -1.11202 3.09666 3.13099 1.02230 -1.05220 1.05415 -2.07504 -0.94070 2.21330 -3.11784 0.03615 -1.05177 2.06470 0.93976 -2.22695 3.11922 -0.04749 0.00466 2.10807 -2.10000 -2.14752 -0.04411 2.03101 2.05269 -2.12709 -0.05197 0.00443 3.13452 -3.13136 -0.00127 -3.13474 0.02526 0.00011 -3.12308 0.00605 -3.11197 3.11101 -0.00701 3.10525 -0.04811 0.00706 3.13689 3.13041 -0.01726 0.00194 3.13745 -3.11446 0.02742 0.00066 -3.14065 0.00036 -3.13400 3.12381 -0.01056 -0.00087 3.13809 -3.13082 0.00815 -0.00148 3.13485 -3.13697 -0.00064 0.00548 -3.13762 -3.13640 0.00368 0.00032 -3.13601 3.13467 -0.00167 -0.00542 3.13769 3.13882 -0.00126 0.00011 -0.00029 0.00005 0.00010 -0.00004 -0.00011 0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00020 -0.00015 -0.00007 -0.00018 -0.00016 -0.00007 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00003 -0.00007 -0.00010 -0.00010 -0.00016 -0.00011 -0.00012 -0.00010 0.00000 -0.00009 0.00006 -0.00009 -0.00001 -0.00008 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00028 0.00011 0.00018 -0.00003 0.00003 -0.00011 0.00007 0.00002 0.00003 -0.00004 0.00007 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00003 -0.00005 -0.00006 0.00005 -0.00001 -0.00003 0.00004 -0.00004 -0.00010 0.00013 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00004 -0.00010 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0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00008 0.00001 -0.00001 0.00008 0.00013 -0.00030 0.00031 0.00013 -0.00010 -0.00030 0.00020 -0.00016 0.00019 0.00004 -0.00002 0.00019 0.00006 -0.00010 -0.00003 -0.00002 0.00004 0.00005 0.00003 -0.00005 0.00003 0.00004 0.00006 0.00003 0.00014 -0.00004 0.00007 0.00003 0.00009 0.00004 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00013 -0.00019 0.00006 0.00017 -0.00029 -0.00009 0.00039 0.00005 -0.00018 -0.00009 0.00027 0.00008 -0.00014 0.00002 -0.00011 -0.00006 -0.00011 0.00030 0.00016 0.00001 -0.00030 -0.00003 0.00023 -0.00017 -0.00003 -0.00006 0.00007 0.00003 -0.00008 0.00006 -0.00017 0.00006 0.00012 -0.00008 0.00014 -0.00006 0.00007 0.00002 -0.00009 -0.00002 -0.00002 0.00004 -0.00007 0.00005 0.00002 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00006 -0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00005 0.00001 -0.00005 0.00004 -0.00002 -0.00005 0.00008 0.00010 -0.00013 0.00028 0.00067 0.00016 0.00022 0.00062 0.00010 -0.00063 -0.00054 -0.00078 -0.00060 -0.00051 -0.00076 -0.00061 -0.00052 -0.00076 -0.00011 0.00027 0.00016 0.00053 0.00032 0.00070 0.00005 -0.00016 -0.00014 -0.00035 -0.00052 -0.00073 -0.00055 -0.00064 -0.00075 -0.00064 -0.00073 -0.00084 -0.00057 -0.00065 -0.00077 0.00010 -0.00010 -0.00009 -0.00029 0.00015 -0.00005 -0.00010 0.00032 -0.00014 0.00028 -0.00030 0.00012 0.00084 0.00109 0.00112 0.00092 0.00116 0.00119 0.00118 0.00143 0.00145 -0.00002 0.00017 -0.00036 -0.00018 -0.00018 -0.00043 0.00022 -0.00003 0.00036 -0.00004 0.00055 0.00015 0.00011 0.00029 -0.00012 0.00007 0.00028 0.00020 0.00007 -0.00001 -0.00053 -0.00061 -0.00008 -0.00016 -0.00016 -0.00007 0.00008 0.00018 0.00002 0.00002 -0.00017 -0.00017 -0.00001 -0.00009 0.00007 -0.00001 -0.00002 0.00013 0.00006 0.00021 0.00006 0.00014 -0.00004 0.00004 0.00005 -0.00010 0.00005 -0.00010 0.00004 -0.00050 0.00015 0.00006 -0.00028 -0.00046 0.00013 -0.00020 0.00016 0.00004 0.00000 0.00014 0.00002 -0.00007 -0.00001 0.00000 -0.00003 -0.00005 -0.00007 -0.00022 -0.00008 -0.00007 -0.00004 0.00003 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00015 -0.00008 0.00025 0.00014 -0.00026 -0.00021 0.00045 0.00007 -0.00015 -0.00013 0.00033 0.00009 -0.00020 0.00002 -0.00010 -0.00006 -0.00011 0.00030 0.00017 0.00002 -0.00030 -0.00006 0.00029 -0.00015 -0.00008 -0.00012 0.00012 0.00001 -0.00011 0.00010 -0.00021 -0.00004 0.00025 -0.00009 0.00014 -0.00005 0.00008 0.00005 -0.00012 -0.00007 -0.00001 0.00008 -0.00017 0.00010 0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00008 0.00009 0.00003 -0.00013 0.00010 0.00003 -0.00010 0.00007 0.00000 -0.00011 0.00011 0.00044 -0.00043 0.00127 0.00175 0.00122 0.00144 0.00192 0.00139 -0.00063 -0.00054 -0.00079 -0.00067 -0.00057 -0.00082 -0.00076 -0.00066 -0.00091 -0.00018 0.00025 0.00011 0.00054 0.00035 0.00078 0.00003 -0.00019 -0.00006 -0.00028 -0.00055 -0.00077 -0.00065 -0.00070 -0.00093 -0.00079 -0.00083 -0.00107 -0.00065 -0.00070 -0.00093 0.00009 -0.00010 -0.00013 -0.00033 0.00013 -0.00007 -0.00002 0.00048 -0.00010 0.00040 -0.00029 0.00021 0.00100 0.00127 0.00130 0.00107 0.00134 0.00137 0.00133 0.00160 0.00163 0.00002 0.00021 -0.00037 -0.00019 -0.00026 -0.00046 0.00020 0.00000 0.00032 -0.00016 0.00052 0.00004 0.00019 0.00038 -0.00004 0.00015 0.00029 0.00016 0.00009 -0.00005 -0.00057 -0.00071 -0.00004 -0.00017 -0.00011 -0.00008 0.00009 0.00012 0.00003 -0.00004 -0.00015 -0.00022 0.00000 -0.00008 0.00014 0.00005 0.00003 0.00009 0.00016 0.00023 0.00001 0.00010 -0.00002 0.00006 -0.00003 -0.00009 0.00004 -0.00002 2.42856 2.42941 2.90327 2.25373 3.00322 2.90897 2.89974 2.97051 2.87824 2.88405 2.08322 2.98361 2.78657 2.08653 2.08299 2.08456 2.68214 2.65897 2.68784 2.65969 2.65931 2.65932 2.67613 2.06874 2.67503 2.06575 2.67616 2.07098 2.67477 2.07101 2.67136 2.06939 2.67077 2.06945 2.06995 2.06991 2.17234 2.04660 2.06274 1.92566 1.91042 1.98589 1.86017 1.87461 1.90261 1.85663 1.86212 1.92586 1.88824 1.96461 1.96059 1.88874 1.95547 1.87527 1.93661 1.92783 1.87924 1.91309 1.91203 1.91778 1.92036 1.91013 1.89033 1.95433 2.21787 2.11097 1.94085 2.23584 2.10582 1.98136 2.20829 2.09347 1.99333 2.19389 2.09570 2.07484 2.11601 2.09219 2.07654 2.11187 2.09471 2.08548 2.09630 2.10139 2.08612 2.09563 2.10143 2.10284 2.08719 2.09313 2.10543 2.08509 2.09267 2.09878 2.09281 2.09158 2.09674 2.09370 2.09274 3.16541 3.10664 2.96840 -1.27311 0.86014 -0.22941 1.81226 -2.33767 3.08566 -1.05687 1.00381 1.01306 -3.12947 -1.06879 -1.02400 1.11666 -3.10585 3.13893 -0.00847 -1.06172 2.07406 0.95660 -2.19080 -3.09428 0.08715 1.05229 -2.04946 -0.95672 2.22470 -1.01694 -3.12567 1.08278 0.99588 -1.11285 3.09560 3.13034 1.02161 -1.05313 1.05424 -2.07514 -0.94083 2.21297 -3.11772 0.03608 -1.05180 2.06518 0.93966 -2.22655 3.11893 -0.04727 0.00566 2.10934 -2.09870 -2.14645 -0.04277 2.03238 2.05402 -2.12549 -0.05035 0.00445 3.13473 -3.13174 -0.00146 -3.13500 0.02479 0.00031 -3.12308 0.00637 -3.11213 3.11153 -0.00697 3.10544 -0.04773 0.00702 3.13703 3.13071 -0.01711 0.00203 3.13740 -3.11503 0.02671 0.00062 -3.14082 0.00026 -3.13408 3.12390 -0.01044 -0.00084 3.13805 -3.13097 0.00793 -0.00148 3.13477 -3.13683 -0.00059 0.00551 -3.13753 -3.13623 0.00391 0.00033 -3.13592 3.13464 -0.00161 -0.00544 3.13760 3.13886 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000029 0.004143 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.675321e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 3 3 5 17 7 9 10 8 11 12 22 8 17 23 24 25 11 13 12 14 15 16 18 26 19 27 20 28 21 29 20 30 21 31 32 33 1.2851 1.2859 1.5363 1.1926 1.5894 1.5396 1.5344 1.572 1.523 1.5262 1.1024 1.5788 1.4746 1.1042 1.1023 1.1031 1.4193 1.4071 1.4224 1.4076 1.4073 1.4073 1.4162 1.0947 1.4155 1.0931 1.4162 1.0959 1.4154 1.0959 1.4136 1.0951 1.4133 1.0951 1.0954 1.0954 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 2 3 3 3 7 7 9 8 8 8 11 11 12 5 5 5 8 8 17 6 6 6 7 7 24 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 13 13 20 14 14 21 15 15 18 16 16 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 2 5 5 7 9 10 9 10 10 11 12 22 12 22 22 8 17 23 17 23 23 7 24 25 24 25 25 11 13 13 12 14 14 9 15 15 10 16 16 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 124.4749 117.2664 118.1721 110.3242 109.4736 113.7951 106.554 107.4036 109.0202 106.3846 106.6723 110.3388 108.1996 112.5626 112.3392 108.2204 112.0467 107.4281 110.9502 110.4552 107.69 109.6156 109.5344 109.889 110.0331 109.4493 108.3009 111.9743 127.0813 120.9435 111.2145 128.1065 120.6398 113.5289 126.5174 119.9499 114.2051 125.6978 120.0816 118.8835 121.2386 119.8695 118.9865 120.9957 120.0143 119.4892 120.108 120.4018 119.5255 120.0688 120.4057 120.4844 119.5916 119.9227 120.6302 119.4741 119.8956 120.2493 119.915 119.835 120.1345 119.9665 119.899 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 4 17 7 14 -1 181.3394 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 7 7 10 10 3 3 7 7 9 9 11 11 11 12 12 12 22 22 22 8 8 12 12 22 22 8 8 11 11 22 22 5 5 5 17 17 17 23 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 9 10 7 9 10 8 17 23 8 17 23 8 17 23 11 13 11 13 11 13 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 9 15 9 15 9 15 10 16 10 16 10 16 6 24 25 6 24 25 6 24 25 6 15 6 15 18 26 18 26 6 16 6 16 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 15 32 15 32 16 33 16 170.0039 -73.0442 49.2124 -13.2269 103.725 -134.0184 176.8315 -60.5232 57.5592 58.0825 -179.2723 -61.1898 -58.6275 64.0177 -177.8998 179.8575 -0.4998 -60.8386 118.8041 54.789 -125.5683 -177.291 5.0041 60.2954 -117.4095 -54.7848 127.5104 -58.2289 -179.0476 62.092 57.105 -63.7138 177.4258 179.3923 58.5735 -60.2868 60.3983 -118.8911 -53.8981 126.8125 -178.6393 2.0713 -60.2622 118.2988 53.8442 -127.5948 178.7182 -2.7208 0.2671 120.7834 -120.3211 -123.0437 -2.5275 116.3681 117.6104 -121.8734 -2.9778 0.2537 179.5946 -179.4139 -0.073 -179.6073 1.4471 0.0064 -178.9393 0.3466 -178.3029 178.2477 -0.4018 177.9177 -2.7566 0.4045 179.7303 179.3594 -0.9891 0.1113 179.7628 -178.4454 1.5709 0.0378 -179.9459 0.0207 -179.5653 178.9811 -0.6048 -0.05 179.7994 -179.3825 0.4669 -0.0847 179.6138 -179.7352 -0.0367 0.314 -179.7726 -179.7024 0.211 0.0185 -179.6803 179.6031 -0.0957 -0.3103 179.7763 179.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.81377 0.75376 0.37514 0.84611 0.91300 0.84984 0.04206 -0.13406 -0.04846 1.17433 0.81399 0.74982 0.57344 0.91401 0.88053 0.84583 0.02255 0.22845 0.20393 1.17434 0.81396 0.75164 0.57420 0.83592 0.92779 0.87141 0.10917 0.13559 0.17830 1.17433 0.81400 0.75069 0.56208 0.91578 0.87811 0.84665 0.08933 0.22741 0.23353 1.17433 0.81400 0.75074 0.55591 0.85170 0.91681 0.87270 0.16311 0.17378 0.21256 1.17456 0.81362 0.78245 0.30557 0.94090 0.81184 0.80329 0.13082 0.21944 0.22309 1.17438 0.81411 0.75488 0.52656 0.92233 0.86054 0.83963 0.09332 0.08968 0.16745 1.17438 0.81410 0.75438 0.53104 0.85292 0.89765 0.87184 0.18793 0.00732 0.16318 1.17439 0.81412 0.75601 0.52360 0.93294 0.85948 0.82687 0.13621 0.09407 0.11071 1.17439 0.81412 0.75628 0.52187 0.84420 0.92105 0.85404 0.14927 0.12694 0.06452 0.51312 0.22384 0.49618 0.19338 0.51139 0.22148 0.51364 0.23668 0.51686 0.22446 0.51138 0.21332 0.51899 0.22622 0.51954 0.22865 0.51732 0.24556 0.51758 0.24632 0.51798 0.24630 0.51836 0.24828 -4.0501 -4.7395 1.6691 6.4538 -119.4204 -124.3807 -118.1187 -10.1852 -7.2632 -3.8875 1.2195 -3.7407 2.5213 -10.1852 -7.2632 -3.8875 -74.7930 -53.8727 12.0451 -7.7875 -39.3319 -48.9385 -3.2995 -9.0098 10.2627 4.6895 -2842.6212 -2000.3600 -1208.4387 -40.8128 -51.1431 -60.0913 5.1396 -8.1713 26.2635 -805.5254 -684.5811 -536.8203 -51.1269 -40.0195 -32.4355 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275013 0.000000 1.285116 1.285852 0.000000 4.851390 3.567788 3.832566 0.000000 2.412585 2.424619 1.536261 3.597516 0.000000 4.853028 4.886616 4.138416 4.657513 2.603654 0.000000 3.747845 2.735347 2.565623 2.666613 1.589387 2.574921 0.000000 4.970767 4.287302 3.935113 3.533731 2.566687 1.572032 1.578781 0.000000 3.066790 3.351136 2.511472 4.986668 1.539605 2.461717 2.508176 2.906134 0.000000 2.951392 3.619219 2.572286 3.807216 1.534408 2.476362 2.517824 2.927135 2.502918 0.000000 4.362707 4.582471 3.783416 5.430699 2.453634 1.523013 2.909924 2.478223 1.419348 2.871212 0.000000 4.281703 4.773782 3.818518 4.377196 2.440722 1.526151 2.904904 2.485366 2.856206 1.422385 2.469943 0.000000 3.152923 3.620530 2.918423 6.056449 2.638695 3.787326 3.646875 4.202842 1.407095 3.687798 2.459331 4.182162 0.000000 2.978768 4.088553 3.039497 4.154742 2.646002 3.797621 3.654966 4.217345 3.707621 1.407559 4.204808 2.458676 4.671710 0.000000 5.407610 5.718384 4.957183 6.784951 3.779750 2.617415 4.205137 3.614396 2.447327 4.194958 1.407287 3.659959 2.845471 5.455504 0.000000 5.300675 6.010461 5.017107 5.162176 3.769590 2.610758 4.194204 3.610612 4.186498 2.451589 3.658732 1.407291 5.439959 2.845132 4.619758 0.000000 4.163941 2.914237 3.028066 1.192590 2.541647 3.640021 1.474574 2.516291 3.839806 3.004650 4.282365 3.551041 4.935770 3.694248 5.623332 4.567018 0.000000 4.490206 4.983375 4.334128 7.297024 3.899918 4.336745 4.743070 4.953609 2.431154 4.788285 2.821057 4.973209 1.416170 5.822197 2.453746 6.122679 6.135939 0.000000 4.318070 5.483864 4.453129 4.972392 3.901710 4.338668 4.740810 4.957444 4.803901 2.432301 4.989857 2.818489 5.823137 1.415542 6.134451 2.451421 4.676038 6.828111 0.000000 5.455631 5.880714 5.174558 7.610443 4.343108 3.885818 4.969079 4.719133 2.813012 4.993035 2.438872 4.766015 2.456635 6.153024 1.416169 5.779821 6.424789 1.413625 6.963651 0.000000 5.311899 6.305206 5.270307 5.425725 4.339973 3.882892 4.962048 4.718135 4.998379 2.817771 4.774300 2.438677 6.147690 2.457610 5.785737 1.415419 5.049249 6.959167 1.413323 6.804710 0.000000 5.922697 5.970201 5.240269 5.440499 3.705805 1.102389 3.539853 2.211610 3.419338 3.429327 2.196186 2.196209 4.639640 4.641692 2.785985 2.769543 4.506442 4.937248 4.927930 4.189617 4.174065 0.000000 4.005587 2.528742 2.752738 3.181749 2.190118 3.300783 1.104178 2.220407 2.711655 3.463574 3.262327 3.891209 3.518427 4.583601 4.356233 5.229598 2.093582 4.549577 5.761524 4.898182 6.032800 4.204718 0.000000 5.634435 4.900582 4.607385 3.225329 3.312214 2.201158 2.213558 1.102273 3.911724 3.317068 3.444919 2.743800 5.251033 4.404342 4.553384 3.533962 2.507545 6.032763 4.927265 5.745989 4.570769 2.535294 2.959793 0.000000 5.659298 4.746228 4.566784 4.219720 3.303797 2.206352 2.206615 1.103098 3.282300 3.927067 2.727988 3.454327 4.377878 5.262310 3.533986 4.556332 3.219935 4.914809 6.037364 4.566653 5.749513 2.551979 2.332594 1.787581 0.000000 2.615226 3.159258 2.589974 6.129609 2.917918 4.646990 4.005181 4.884709 2.185404 4.050656 3.457096 4.838578 1.094714 4.806166 3.940056 6.090560 5.102044 2.179018 6.065182 3.445595 6.615511 5.584642 3.779621 5.886849 5.116523 0.000000 2.411602 3.693494 2.733617 4.249105 2.930363 4.658168 4.015092 4.898804 4.080033 2.181951 4.866450 3.454623 4.815735 1.093139 6.111276 3.938223 3.907854 6.071894 2.178707 6.627149 3.445643 5.588336 4.793949 5.142284 5.896006 4.698195 0.000000 6.401363 6.675679 5.921806 7.345173 4.627865 2.876651 4.867336 3.951171 3.442181 4.840852 2.174569 4.014330 3.941367 6.091348 1.095904 4.738121 6.223651 3.448338 6.583215 2.185712 6.007074 2.601997 5.083995 4.734479 3.774529 5.035930 6.861812 0.000000 6.309843 6.920795 5.967606 5.878230 4.614143 2.861897 4.849264 3.937130 4.825737 3.445929 4.004653 2.174161 6.073787 3.941043 4.733337 1.095915 5.284575 6.570844 3.446499 5.999778 2.185087 2.574933 5.837657 3.757716 4.730532 6.840426 5.034138 4.594652 0.000000 4.991093 5.537940 4.984359 8.174382 4.804993 5.431181 5.680893 5.999685 3.423856 5.737678 3.916109 6.020572 2.176319 6.669426 3.444706 7.148951 7.034819 1.095078 7.702395 2.177599 7.914586 6.020565 5.380054 7.087610 5.913299 2.502154 6.803153 4.351888 7.613586 0.000000 4.804404 6.101100 5.117007 5.584888 4.809096 5.433225 5.677328 6.001481 5.759971 3.423959 6.041210 3.913585 6.678195 2.174502 7.165189 3.442611 5.455744 7.709501 1.095101 7.925082 2.177055 6.010466 6.672247 5.922326 7.090123 6.804425 2.501192 7.628950 4.350473 8.521021 0.000000 6.475705 6.924380 6.245886 8.666526 5.437692 4.789056 6.013866 5.655266 3.908361 6.040062 3.431919 5.717022 3.446427 7.177645 2.180052 6.625239 7.478283 2.176901 7.915890 1.095375 7.674354 4.915661 5.897583 6.652489 5.396157 4.345744 7.667769 2.517046 6.727841 2.504837 8.865998 0.000000 6.328192 7.375024 6.345868 6.289431 5.434348 4.783335 6.003568 5.649721 6.046166 3.913098 5.724108 3.431999 7.175136 3.447286 6.630971 2.179915 6.017233 7.914216 2.177301 7.676174 1.095355 4.895459 7.084936 5.392570 6.652985 7.659473 4.345992 6.733584 2.517211 8.858640 2.505148 8.480876 0.000000 0.4325749 0.3326968 0.2747487 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10467 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.248125543750 -912.880481426127 0.367644117623 -913.339188825411 -0.458707399284 -911.839004733560 1.500184091851 -913.577322782280 -1.738318048720 -913.597187774626 -0.019864992346 -913.647032352671 -0.049844578045 -913.651089008313 -0.004056655642 -913.656148211469 -0.005059203155 -913.656391113664 -0.000242902195 -913.656425053752 -0.000033940088 -913.656084160507 0.000340893244 -913.656083958185 0.000000202322 -913.656084817538 -0.000000859353 -913.656084945930 -0.000000128392 -913.656085331877 -0.000000385947 -913.656085356447 -0.000000024570 -913.656085358744 -0.000000002297 -913.656085358915 -0.000000000171 -913.656085358899 0.000000000016 -913.656085358951 -0.000000000051 -913.656085359 21 9.103154471298e+02 -5.417621149997e+03 1.948563861624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59341414e+00 -1.86465045e+00 6.56687820e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015827788 -0.017085877 -0.092388724 -0.013559037 0.083970862 0.040494517 -0.004268969 -0.055325242 0.046503238 0.082561418 0.025854815 0.010115092 -0.001963973 -0.009615569 0.005785746 -0.002425728 -0.005644710 -0.000611406 -0.010134556 0.014581250 0.002900396 -0.000264293 -0.004768304 0.015867350 0.004204281 -0.002983007 0.005922026 -0.004802674 0.001058185 0.005082604 0.010167645 0.002434480 0.002953453 -0.005952155 0.007772245 0.004089017 -0.001738805 0.008040819 -0.006554558 0.008680840 0.006356173 -0.011539944 -0.005156044 -0.003782176 0.001912179 0.003237863 -0.006410218 0.000530302 -0.075262315 -0.019774687 -0.009987796 -0.006270304 0.006725309 -0.007680598 0.006283989 0.003139741 -0.007937135 -0.009753383 -0.007335629 0.003237556 0.004050034 -0.012187413 0.002075848 0.000698648 0.003427655 -0.002531775 0.009021817 -0.009334048 -0.004583855 -0.000693371 0.001029495 -0.003133010 -0.000539150 -0.000026491 -0.001806910 0.001305240 0.002801926 -0.001861993 -0.000091489 -0.001511574 0.001413958 0.000188144 -0.003815071 0.003324823 -0.001562496 -0.003427121 0.003800268 -0.002831390 0.000940790 -0.001796403 0.002461520 -0.000617297 -0.002464820 -0.003655452 -0.001198354 -0.000228362 0.002236357 -0.003290956 -0.000901085 0.092388724 0.019958729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.675517439174 -913.675596410022 -0.000078970848 -913.675586482780 0.000009927242 -913.675597714662 -0.000011231882 -913.675597796771 -0.000000082108 -913.675597852264 -0.000000055493 -913.675597860562 -0.000000008298 -913.675597861120 -0.000000000558 -913.675597861252 -0.000000000131 -913.675597861209 0.000000000042 -913.675597861 10 9.091903466124e+02 -5.379317138230e+03 1.930192450548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.821878 -18.820556 -14.224610 -14.018975 -10.010721 -9.976964 -9.952807 -9.945387 -9.944834 -9.940016 -9.938589 -9.938268 -9.934327 -9.929431 -9.927657 -9.926834 -9.925709 -9.922534 -9.921828 -9.921138 -9.919256 -1.130169 -0.975703 -0.859096 -0.838067 -0.795889 -0.778860 -0.758431 -0.718871 -0.698034 -0.692280 -0.685837 -0.652517 -0.607524 -0.592254 -0.566727 -0.561668 -0.545727 -0.516984 -0.507134 -0.499095 -0.482067 -0.465904 -0.458991 -0.452726 -0.446384 -0.432018 -0.420920 -0.416181 -0.406015 -0.400878 -0.396141 -0.382407 -0.373019 -0.362850 -0.356558 -0.343025 -0.335788 -0.332631 -0.323798 -0.318175 -0.310121 -0.302156 -0.297499 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.89152 0.67959 0.95384 0.97786 0.96195 0.31675 0.12479 0.07841 1.16045 0.82959 0.95472 0.75787 1.03707 0.85137 0.81587 0.16805 0.20834 0.21764 1.17443 0.81347 0.72518 0.70773 0.91591 0.80760 0.81715 0.05525 -0.01601 0.03026 1.17425 0.81390 0.71302 0.74113 0.87017 0.89856 0.87948 0.13734 0.24477 0.12210 1.17433 0.81401 0.72749 0.60472 0.86075 0.91999 0.84885 0.05230 0.11845 0.03278 1.17434 0.81412 0.72528 0.66321 0.94322 0.82059 0.87727 0.24819 0.05663 0.15617 1.17433 0.81374 0.74991 0.39052 0.86566 0.87328 0.86577 -0.11678 0.01158 0.07680 1.17433 0.81376 0.74826 0.42063 0.85861 0.86041 0.88666 0.02084 -0.03788 0.00023 1.17436 0.81379 0.75448 0.38112 0.91200 0.85506 0.82885 -0.10267 -0.05520 0.03241 1.17436 0.81380 0.75292 0.39637 0.84501 0.90592 0.84452 0.03954 -0.13579 -0.03677 1.17436 0.81401 0.75037 0.58113 0.90665 0.87642 0.83891 0.00815 0.22793 0.19944 1.17437 0.81399 0.75200 0.57676 0.83758 0.92208 0.85967 0.10932 0.13677 0.17704 1.17437 0.81402 0.75040 0.57220 0.90771 0.87328 0.83972 0.08236 0.22502 0.23377 1.17437 0.81403 0.75071 0.56588 0.84955 0.90797 0.86367 0.15508 0.17308 0.21006 1.17463 0.81368 0.78649 0.32947 0.92294 0.79844 0.78932 0.12169 0.22074 0.22573 1.17441 0.81413 0.75475 0.54095 0.91935 0.85440 0.83090 0.09041 0.09407 0.17040 1.17441 0.81413 0.75501 0.54014 0.85549 0.88854 0.86074 0.18274 0.00558 0.16756 1.17442 0.81414 0.75599 0.53484 0.92978 0.85327 0.81850 0.13105 0.09464 0.11919 1.17442 0.81414 0.75615 0.53308 0.84534 0.91375 0.84292 0.14538 0.12194 0.07891 0.51530 0.22039 0.50571 0.18615 0.51271 0.21983 0.51396 0.23784 0.51354 0.22806 0.51257 0.22807 0.51547 0.23641 0.51581 0.23866 0.51476 0.25019 0.51489 0.25118 0.51517 0.25168 0.51530 0.25297 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.190476 -0.166733 0.025213 -0.000966 -0.030964 -0.594731 -0.153669 -0.479016 0.295183 0.254161 0.405805 0.400096 -0.377377 -0.359584 -0.472841 -0.464377 -0.183129 -0.243764 -0.244348 -0.225822 -0.226053 0.264317 0.308140 0.267460 0.248201 0.258394 0.259355 0.248124 0.245531 0.235049 0.233934 0.233155 0.231730 0.00000 -1.58366047e+00 -1.95943687e+00 7.16870727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0253 -4.9804 1.8221 6.6579 -118.1745 -124.7881 -119.6843 -11.5915 -8.6076 -4.0949 2.7078 -3.9058 1.1980 -11.5915 -8.6076 -4.0949 -74.6541 -55.8483 14.8119 -10.8103 -41.5688 -51.3419 -1.2189 -10.7408 10.5217 3.4738 -2911.5880 -2019.2019 -1241.1234 -44.9602 -61.9106 -73.6067 4.3280 -18.4692 27.4733 -827.2082 -706.8381 -548.7994 -54.7051 -45.1370 -27.9482 0 -913.6755979 7.694E-9 6.045E-5 2.0131951,-2.903879,0.8906839,-8.6179845,-6.3995445,-3.0444887 C01 [X(C17H12N2O2)] -1.5836605 -1.9594369 0.7168707 @ -0.000008475 -0.000005157 -0.000110715 -0.000006602 -0.000247823 -0.000157946 -0.000008856 0.000289435 0.000218859 0.000096894 0.000018515 0.000031176 -0.000081234 -0.000075869 0.000151817 0.000058052 0.000038891 0.000046091 -0.000032182 -0.000000846 -0.000034231 -0.000031510 -0.000089094 0.000027438 0.000067227 0.000030255 -0.000017889 0.000108943 -0.000080830 -0.000083212 -0.000040335 0.000000001 -0.000001377 -0.000030660 0.000018100 0.000008715 0.000009308 -0.000008607 -0.000023508 -0.000061582 0.000039941 0.000009617 0.000004932 0.000031092 -0.000014124 -0.000020419 0.000017580 -0.000017824 -0.000087909 0.000010324 -0.000083427 0.000012755 0.000001821 0.000006408 -0.000010949 -0.000037309 0.000034574 0.000008845 0.000010275 0.000005553 0.000007993 -0.000001273 -0.000011737 0.000005352 -0.000004863 -0.000004273 0.000048969 0.000003258 0.000014196 0.000004162 0.000020997 -0.000004947 -0.000013678 0.000005852 -0.000022031 0.000009907 0.000017420 -0.000000717 0.000004549 -0.000002384 0.000002804 -0.000004623 0.000001594 0.000007894 0.000003941 -0.000005782 0.000016045 0.000007449 0.000011101 -0.000002142 -0.000006394 0.000003062 -0.000007965 0.000004491 0.000000363 0.000008059 -0.000018361 -0.000010041 0.000008818 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000291224 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11736.inp" -scrdir="/scratch/" chk=000291224-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 000291224 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000106 0.015668 0.003798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.032585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.2587461046 234 552 234 72 72 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 33 33 33 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275013 0.000000 1.285117 1.285852 0.000000 4.851390 3.567788 3.832566 0.000000 2.412584 2.424619 1.536261 3.597516 0.000000 4.853028 4.886615 4.138416 4.657513 2.603654 0.000000 3.747845 2.735347 2.565623 2.666613 1.589388 2.574920 0.000000 4.970766 4.287302 3.935113 3.533731 2.566687 1.572032 1.578780 0.000000 3.066789 3.351135 2.511472 4.986668 1.539605 2.461717 2.508177 2.906134 0.000000 2.951392 3.619219 2.572286 3.807216 1.534409 2.476362 2.517824 2.927135 2.502919 0.000000 4.362707 4.582471 3.783417 5.430700 2.453634 1.523012 2.909924 2.478224 1.419348 2.871213 0.000000 4.281703 4.773782 3.818518 4.377197 2.440722 1.526151 2.904904 2.485367 2.856206 1.422385 2.469944 0.000000 3.152923 3.620530 2.918424 6.056449 2.638695 3.787326 3.646875 4.202842 1.407094 3.687798 2.459330 4.182162 0.000000 2.978768 4.088553 3.039497 4.154743 2.646002 3.797621 3.654966 4.217345 3.707621 1.407558 4.204808 2.458676 4.671710 0.000000 5.407609 5.718383 4.957183 6.784951 3.779750 2.617414 4.205138 3.614396 2.447327 4.194957 1.407287 3.659959 2.845470 5.455503 0.000000 5.300675 6.010461 5.017107 5.162176 3.769590 2.610758 4.194203 3.610612 4.186498 2.451589 3.658731 1.407290 5.439959 2.845132 4.619758 0.000000 4.163942 2.914237 3.028065 1.192591 2.541647 3.640021 1.474573 2.516291 3.839806 3.004650 4.282365 3.551041 4.935770 3.694249 5.623331 4.567018 0.000000 4.490205 4.983374 4.334128 7.297024 3.899918 4.336745 4.743070 4.953609 2.431154 4.788286 2.821056 4.973209 1.416170 5.822197 2.453747 6.122679 6.135938 0.000000 4.318070 5.483864 4.453129 4.972392 3.901710 4.338669 4.740811 4.957444 4.803901 2.432300 4.989857 2.818489 5.823137 1.415542 6.134451 2.451421 4.676039 6.828111 0.000000 5.455630 5.880714 5.174559 7.610443 4.343109 3.885819 4.969080 4.719133 2.813012 4.993035 2.438873 4.766015 2.456635 6.153024 1.416170 5.779822 6.424789 1.413625 6.963651 0.000000 5.311899 6.305206 5.270307 5.425725 4.339973 3.882893 4.962048 4.718135 4.998379 2.817770 4.774300 2.438677 6.147690 2.457609 5.785736 1.415420 5.049249 6.959167 1.413322 6.804710 0.000000 5.922696 5.970201 5.240269 5.440499 3.705805 1.102389 3.539853 2.211610 3.419339 3.429328 2.196187 2.196209 4.639640 4.641692 2.785985 2.769543 4.506441 4.937248 4.927930 4.189618 4.174065 0.000000 4.005587 2.528743 2.752738 3.181749 2.190118 3.300783 1.104178 2.220407 2.711655 3.463575 3.262327 3.891209 3.518428 4.583601 4.356233 5.229597 2.093582 4.549577 5.761524 4.898182 6.032800 4.204718 0.000000 5.634434 4.900582 4.607385 3.225330 3.312214 2.201158 2.213558 1.102272 3.911724 3.317068 3.444919 2.743800 5.251032 4.404341 4.553383 3.533961 2.507544 6.032763 4.927265 5.745989 4.570769 2.535293 2.959792 0.000000 5.659298 4.746228 4.566784 4.219720 3.303798 2.206352 2.206615 1.103098 3.282300 3.927068 2.727989 3.454327 4.377878 5.262310 3.533987 4.556332 3.219935 4.914810 6.037365 4.566654 5.749514 2.551978 2.332594 1.787581 0.000000 2.615226 3.159258 2.589974 6.129609 2.917917 4.646989 4.005181 4.884709 2.185404 4.050656 3.457095 4.838578 1.094714 4.806166 3.940056 6.090560 5.102043 2.179018 6.065182 3.445595 6.615511 5.584642 3.779621 5.886848 5.116523 0.000000 2.411602 3.693494 2.733618 4.249105 2.930363 4.658168 4.015093 4.898804 4.080034 2.181951 4.866451 3.454623 4.815736 1.093139 6.111276 3.938223 3.907855 6.071894 2.178707 6.627150 3.445643 5.588336 4.793950 5.142284 5.896006 4.698195 0.000000 6.401362 6.675680 5.921807 7.345174 4.627865 2.876650 4.867336 3.951172 3.442181 4.840852 2.174569 4.014330 3.941367 6.091347 1.095904 4.738121 6.223650 3.448339 6.583214 2.185713 6.007073 2.601997 5.083995 4.734479 3.774530 5.035930 6.861813 0.000000 6.309843 6.920795 5.967606 5.878230 4.614143 2.861898 4.849264 3.937130 4.825737 3.445929 4.004653 2.174161 6.073787 3.941043 4.733336 1.095915 5.284575 6.570844 3.446499 5.999779 2.185087 2.574934 5.837657 3.757716 4.730532 6.840426 5.034138 4.594651 0.000000 4.991093 5.537940 4.984360 8.174382 4.804993 5.431181 5.680894 5.999686 3.423856 5.737678 3.916109 6.020572 2.176320 6.669426 3.444706 7.148951 7.034819 1.095078 7.702395 2.177599 7.914586 6.020565 5.380054 7.087610 5.913299 2.502155 6.803154 4.351888 7.613586 0.000000 4.804404 6.101100 5.117006 5.584888 4.809096 5.433225 5.677327 6.001480 5.759971 3.423958 6.041210 3.913585 6.678194 2.174501 7.165188 3.442611 5.455744 7.709500 1.095101 7.925082 2.177055 6.010467 6.672246 5.922325 7.090123 6.804425 2.501191 7.628949 4.350474 8.521021 0.000000 6.475705 6.924379 6.245886 8.666526 5.437691 4.789056 6.013866 5.655266 3.908361 6.040063 3.431919 5.717022 3.446427 7.177644 2.180053 6.625239 7.478283 2.176902 7.915889 1.095374 7.674353 4.915660 5.897583 6.652488 5.396157 4.345745 7.667770 2.517046 6.727841 2.504837 8.865997 0.000000 6.328192 7.375023 6.345868 6.289431 5.434348 4.783335 6.003568 5.649721 6.046166 3.913098 5.724108 3.431999 7.175136 3.447285 6.630971 2.179915 6.017233 7.914216 2.177301 7.676175 1.095355 4.895459 7.084936 5.392570 6.652985 7.659473 4.345992 6.733584 2.517211 8.858641 2.505147 8.480877 0.000000 C17H12N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,14,8,17,7,11,12,6,9,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.3,13.3,15.3,16.3,18.1,20.1,21.1/rA:33O1O1NN1CCCCC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;s3;;s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s4s7;s13;s14;s15s18;s16s19;s6;s7;s8;s8;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4325749 0.3326968 0.2747487 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= 11325 NPrTT= 59130 LenC2= 10467 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.260133912847 -912.849088732556 0.411045180291 -913.401573249704 -0.552484517148 -913.613046030412 -0.211472780709 -913.577143467124 0.035902563288 -913.595738982154 -0.018595515030 -913.670183106864 -0.074444124710 -913.674090002297 -0.003906895433 -913.675757334542 -0.001667332245 -913.675837351859 -0.000080017317 -913.675842188548 -0.000004836688 -913.675640862912 0.000201325635 -913.675640936135 -0.000000073223 -913.675641492882 -0.000000556747 -913.675641949687 -0.000000456805 -913.675642092046 -0.000000142359 -913.675642135473 -0.000000043427 -913.675642137330 -0.000000001856 -913.675642137637 -0.000000000307 -913.675642137696 -0.000000000059 -913.675642137717 -0.000000000021 -913.675642138 21 9.091900625699e+02 -5.379316875099e+03 1.930192424286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.77D+02 9.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.60D+02 5.67D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.19D+00 1.00D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.91D-03 6.11D-03. 86 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.74D-07 5.58D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.93D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 7.95D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.79D-15 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.605 0.024 185.536 -5.110 -10.331 151.307 397.362 8.472 390.225 -15.635 -27.695 329.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3466.900S 2018-04-11T13:01:50.000+02:00 -18.82188 -18.82056 -14.22461 -14.01897 -10.01072 -9.97697 -9.95280 -9.94540 -9.94483 -9.94001 -9.93861 -9.93828 -9.93433 -9.92943 -9.92766 -9.92683 -9.92571 -9.92253 -9.92182 -9.92114 -9.91926 -1.13017 -0.97570 -0.85910 -0.83806 -0.79589 -0.77886 -0.75844 -0.71887 -0.69804 -0.69228 -0.68584 -0.65252 -0.60752 -0.59225 -0.56673 -0.56167 -0.54573 -0.51698 -0.50713 -0.49910 -0.48207 -0.46591 -0.45899 -0.45272 -0.44639 -0.43202 -0.42092 -0.41618 -0.40601 -0.40088 -0.39614 -0.38241 -0.37302 -0.36285 -0.35656 -0.34302 -0.33579 -0.33263 -0.32380 -0.31817 -0.31012 -0.30215 -0.29750 -0.29377 -0.28481 -0.26773 -0.25652 -0.24796 -0.24476 -0.23945 -0.23055 -0.14480 -0.06804 -0.06123 -0.04923 -0.04489 -0.02620 -0.01381 0.02862 0.06770 0.07462 0.07617 0.07870 0.08724 0.08821 0.09620 0.09747 0.11206 0.11621 0.11710 0.12293 0.12657 0.14058 0.14276 0.15401 0.16550 0.16977 0.17250 0.17544 0.18283 0.18828 0.20153 0.20688 0.21635 0.22146 0.22856 0.23357 0.23915 0.25390 0.25605 0.26187 0.26815 0.27745 0.28757 0.29262 0.29729 0.30431 0.30975 0.31565 0.31886 0.32452 0.33148 0.33822 0.34790 0.35347 0.35569 0.35756 0.36232 0.36959 0.38360 0.38726 0.39263 0.39899 0.40407 0.40591 0.42221 0.42770 0.43087 0.44353 0.44649 0.45976 0.46123 0.46572 0.47923 0.48674 0.49476 0.50281 0.50705 0.51758 0.53061 0.55145 0.55323 0.55967 0.57229 0.58026 0.58773 0.59430 0.60709 0.61381 0.61674 0.62312 0.63438 0.64203 0.66271 0.67011 0.68279 0.68722 0.70180 0.71307 0.72944 0.75836 0.77167 0.78174 0.78570 0.80483 0.81673 0.83031 0.85809 0.87198 0.90006 0.91355 0.92171 0.92757 0.94547 0.95177 0.95634 0.99184 1.00064 1.02263 1.02997 1.05540 1.06483 1.09351 1.12367 1.13105 1.16165 1.17001 1.19370 1.20482 1.24450 1.26324 1.26494 1.29562 1.32320 1.33688 1.37807 1.41634 1.47238 1.49135 1.59741 1.68559 1.72182 22.25486 22.39345 22.46779 22.52685 22.56018 22.56037 22.57781 22.60254 22.63659 22.65154 22.67837 22.68635 22.68855 22.69904 22.74326 22.78281 22.79339 31.34408 31.49126 41.46975 41.53140 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.190440 -0.166733 0.025168 -0.000978 -0.030811 -0.595274 -0.153844 -0.478967 0.295390 0.254315 0.406114 0.400155 -0.377607 -0.359690 -0.472864 -0.464560 -0.183049 -0.243721 -0.244375 -0.225826 -0.225977 0.264367 0.308136 0.267517 0.248223 0.258469 0.259358 0.248135 0.245572 0.235022 0.233927 0.233164 0.231683 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 O O N N C C C C C C C C C C C C C C C C C -0.190440 -0.166733 0.025168 -0.000978 -0.030811 -0.330907 0.154292 0.036773 0.295390 0.254315 0.406114 0.400155 -0.119138 -0.100332 -0.224729 -0.218988 -0.183049 -0.008699 -0.010448 0.007338 0.005706 0.00000 -1.45348826e+00 -2.14099497e+00 4.06426549e-01 2.20605272e+02 2.43315007e-02 1.85535758e+02 -5.11015584e+00 -1.03307182e+01 1.51306936e+02 -12.9873 -0.0007 -0.0004 0.0002 3.1667 9.1217 56.6617 60.8907 65.4211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.6611 60.8716 65.4191 109.7394 131.5873 134.9870 151.7276 174.3349 186.4518 256.1626 296.8974 319.1882 336.5865 345.2240 376.1268 388.7772 407.3807 437.2940 446.1662 499.6582 510.9734 556.3792 559.5937 585.3290 589.4847 642.3535 652.8979 671.3051 713.4394 737.9630 748.3976 760.4736 765.5769 786.8349 808.0350 832.2434 865.0223 876.3483 881.6414 911.2968 936.8031 948.9105 951.7387 957.6985 991.1911 991.7473 998.5222 1014.9619 1034.6554 1038.4990 1046.6233 1093.3603 1122.6646 1148.6914 1167.8425 1170.8050 1181.3890 1182.0746 1196.6930 1208.2131 1210.5399 1227.5751 1249.3059 1256.4795 1295.1073 1304.3691 1319.8004 1328.2167 1387.7385 1390.0243 1400.2867 1445.8238 1448.4911 1461.2749 1463.9751 1480.7196 1590.0845 1598.4408 1610.6699 1619.8725 2198.7760 3025.8092 3042.9057 3062.6991 3094.5913 3128.2207 3128.7693 3140.0008 3143.0532 3151.1542 3159.8345 3168.4722 3175.4345 9.0518 10.6533 5.4621 7.7773 5.1170 4.1670 6.6484 5.0516 5.8017 3.7768 6.0818 3.7958 8.6045 4.0277 6.8824 5.2164 10.7111 4.9896 3.4062 5.2075 4.5374 4.7458 4.8953 4.2599 4.5171 5.8373 6.8633 6.8281 5.6654 8.4788 4.3891 1.2519 1.4400 2.9453 3.4810 4.8041 2.5126 1.3902 1.8419 4.6315 2.6081 1.4453 1.6845 4.9463 1.3305 1.3420 3.3541 3.9168 2.3059 2.5706 3.3046 2.3708 2.0089 1.4471 1.9216 1.4627 1.1062 1.1882 1.4757 1.7926 1.9741 5.9144 1.8891 1.5508 1.4513 1.4281 1.5725 1.4198 6.6281 7.0855 11.7821 2.3610 2.5365 2.2754 1.1488 2.3456 6.4618 7.1531 6.7602 6.9319 12.5644 1.0612 1.0829 1.0878 1.1060 1.0873 1.0870 1.0892 1.0902 1.0946 1.0951 1.1004 1.0983 0.0171 0.0233 0.0138 0.0552 0.0522 0.0447 0.0902 0.0905 0.1188 0.1460 0.3159 0.2278 0.5743 0.2828 0.5737 0.4645 1.0473 0.5622 0.3995 0.7660 0.6980 0.8656 0.9032 0.8599 0.9248 1.4191 1.7237 1.8130 1.6990 2.7205 1.4484 0.4266 0.4973 1.0743 1.3391 1.9605 1.1077 0.6290 0.8435 2.2661 1.3486 0.7668 0.8990 2.6729 0.7701 0.7777 1.9703 2.3773 1.4544 1.6334 2.1328 1.6698 1.4918 1.1250 1.5441 1.1814 0.9097 0.9782 1.2452 1.5418 1.7044 5.2512 1.7372 1.4425 1.4342 1.4316 1.6139 1.4757 7.5206 8.0662 13.6115 2.9079 3.1356 2.8627 1.4507 3.0301 9.6259 10.7681 10.3329 10.7168 35.7893 5.7243 5.9074 6.0117 6.2404 6.2688 6.2692 6.3272 6.3454 6.4040 6.4420 6.5089 6.5247 1.7948 1.3672 0.3399 1.9725 0.5815 0.5200 3.8771 0.6158 0.6780 0.1495 2.3146 0.7523 1.4199 1.7401 0.1645 0.1055 0.3406 2.1981 2.9136 1.5629 9.9314 1.6915 4.3741 9.9843 9.2665 14.3411 2.7084 3.8092 11.1232 18.2927 1.5271 32.3000 86.5073 10.2979 1.2853 1.4707 1.7864 0.0123 3.0096 4.8770 1.4309 0.3909 0.3907 0.5457 0.0955 0.0903 3.6449 3.8893 6.5970 4.5361 3.0167 0.3621 6.7871 2.8403 0.3567 2.4264 0.8886 1.1975 0.6049 2.3021 10.1825 51.0793 12.1724 4.1476 8.6169 2.3920 3.1553 1.0697 21.2436 7.8624 124.3137 17.0406 4.6078 33.3547 7.2921 7.8777 0.3046 0.8932 0.3014 0.5811 7.1133 19.7055 1.6963 23.2013 14.8609 2.1818 2.7894 4.6467 10.9296 15.1725 21.4431 24.4383 11.2613 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.31 0.01 0.02 -0.34 -0.02 0.03 0.03 -0.01 0.01 -0.19 0.37 0.13 0.06 -0.03 -0.01 0.03 -0.03 -0.02 0.00 -0.03 0.00 0.12 -0.06 -0.02 0.05 -0.01 -0.01 0.05 -0.05 -0.02 0.03 0.00 0.02 0.00 -0.06 -0.05 0.06 0.02 0.00 0.04 -0.08 -0.03 0.00 0.05 0.05 -0.07 -0.10 -0.10 -0.10 0.16 0.07 0.04 0.06 0.04 -0.03 -0.12 -0.08 0.01 0.08 0.07 -0.09 -0.14 -0.12 0.02 -0.04 -0.02 -0.11 -0.13 -0.03 0.19 -0.06 -0.15 0.21 -0.10 0.08 0.09 0.01 0.00 0.08 -0.08 -0.01 -0.02 0.07 0.07 -0.12 -0.11 -0.12 0.04 0.09 0.05 -0.04 -0.15 -0.10 -0.01 0.12 0.10 -0.15 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