Gaussian 09 GINC-KIMIK2027 CBGUSER 000170036 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14321.inp" -scrdir="/scratch/" chk=000170036.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170036 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 36 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 12 29 30 31 13 32 14 33 15 34 15 35 16 1.3613 0.981 1.2354 1.5301 1.532 1.0966 1.0966 1.5296 1.0967 1.0969 1.5329 1.0976 1.0977 1.5285 1.0968 1.0968 1.5081 1.0979 1.0981 1.5204 1.0962 1.0961 1.3866 1.3866 1.0947 1.0947 1.0945 1.395 1.0862 1.3948 1.0863 1.3947 1.0869 1.395 1.0864 1.4545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 29 29 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 36 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 2 15 15 111.8386 111.2284 109.7335 109.6497 109.5657 109.3566 107.2189 111.3002 109.6314 109.5178 109.6572 109.4794 107.1623 113.0185 109.4535 109.067 109.2472 109.4329 106.4068 111.326 109.6631 109.4843 109.4811 109.6678 107.124 113.8414 109.543 109.5192 109.3097 109.01 105.2625 111.4917 109.873 109.871 109.2072 109.0732 107.2224 119.384 119.4335 121.1825 111.0088 110.9907 110.2655 108.3104 108.0773 108.0819 119.4119 121.1191 119.4688 119.4134 121.0934 119.4931 119.9905 118.871 121.1385 119.9918 117.5691 122.4391 120.0099 120.0153 119.9747 122.1042 112.4741 125.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 12 12 7 7 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 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 15 15 15 15 16 16 16 16 2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 1 2 1 2 -0.0254 -179.9711 178.637 -59.8689 57.4428 -59.9623 61.5318 178.8435 57.5553 179.0494 -63.639 -178.7444 -56.7451 59.2966 59.7569 -178.2438 -62.2021 -57.491 64.5082 -179.4501 -178.6224 -57.3116 59.9525 59.8985 -178.7907 -61.5266 -57.4057 63.9051 -178.8308 -176.8391 60.4441 -54.5295 61.0459 -61.6709 -176.6445 -55.0857 -177.8026 67.2239 -178.643 60.14 -57.5963 59.94 -61.2771 -179.0134 -57.3249 -178.542 63.7217 -89.947 90.0006 32.8976 -147.1548 147.4635 -32.5889 60.3101 -60.2075 -179.9458 -178.0858 61.3965 -58.3417 -61.2009 178.2814 58.5432 179.9564 0.0818 0.0098 -179.8648 -179.948 -0.0877 -0.0014 179.8588 -0.0142 -179.9877 179.8625 -0.111 -0.0026 179.9729 -179.8651 0.1104 0.0103 179.9213 179.9832 -0.1058 -0.0019 -179.9129 -179.9761 0.1128 179.946 0.0025 -0.1429 179.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7595 LenP2D= 24425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00326 0.00333 0.00361 0.00370 0.00385 0.00496 0.01367 0.01606 0.01917 0.02154 0.02157 0.02158 0.02179 0.02199 0.02204 0.02215 0.02227 0.03468 0.03471 0.03474 0.03503 0.03551 0.04120 0.04745 0.04811 0.04812 0.04831 0.04885 0.05440 0.05545 0.05628 0.05983 0.08213 0.08420 0.08440 0.08447 0.08466 0.09064 0.12188 0.12273 0.12279 0.12286 0.12295 0.12808 0.14240 0.15691 0.16000 0.16000 0.16012 0.16030 0.16103 0.16338 0.20984 0.21689 0.21903 0.21911 0.21919 0.22012 0.22647 0.23437 0.23942 0.24406 0.24760 0.25035 0.28525 0.29258 0.29427 0.29460 0.29654 0.30131 0.30886 0.32373 0.33780 0.33886 0.33936 0.33944 0.34023 0.34040 0.34044 0.34049 0.34057 0.34094 0.34110 0.34213 0.34276 0.34297 0.34960 0.35115 0.35203 0.35249 0.35950 0.37755 0.42318 0.43466 0.44577 0.45253 0.46384 0.47721 0.49632 0.51911 0.85863 RFO step: Lambda=-2.74229310D-08. 1 2 0.00085957 0.00000034 0.00000020 0.00000001 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 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 2.66076 1.87945 2.37370 2.92058 2.91860 2.09843 2.09807 2.92061 2.09777 2.09784 2.94060 2.09507 2.09520 2.92124 2.09809 2.09832 2.87035 2.09278 2.09376 2.91782 2.09633 2.09617 2.68531 2.68556 2.09102 2.09098 2.08927 2.65976 2.07230 2.66076 2.07267 2.68230 2.06950 2.68233 2.06661 2.80382 1.89111 1.97452 1.90738 1.90795 1.90785 1.90842 1.85383 1.97624 1.90744 1.90813 1.90711 1.90708 1.85384 1.96574 1.91558 1.91479 1.90456 1.90439 1.85547 1.97744 1.90863 1.90821 1.90607 1.90567 1.85374 1.96249 1.89556 1.89287 1.92181 1.92164 1.86665 1.97187 1.90539 1.90488 1.91173 1.91218 1.85405 2.11068 2.10686 2.06508 1.93722 1.93702 1.94648 1.87783 1.88134 1.88116 2.11234 2.08191 2.08893 2.11486 2.08113 2.08718 2.09517 2.11739 2.07062 2.09217 2.11122 2.07978 2.08676 2.06556 2.13086 2.11437 1.96705 2.20176 -0.00040 -3.14142 3.13780 -1.01517 1.00712 -1.01543 1.11478 3.13707 1.00670 3.13692 -1.12398 3.12985 -1.02769 1.00499 1.00016 3.12581 -1.12470 -1.02250 1.10315 3.13582 3.13533 -1.01728 1.00559 1.00493 3.13550 -1.12481 -1.01659 1.11398 3.13686 3.14043 1.00914 -1.01354 1.00856 -1.12274 3.13777 -1.01200 3.13989 1.11721 -3.14065 1.01084 -1.00875 1.01055 -1.12115 -3.14074 -1.00949 -3.14119 1.12241 -1.63061 1.47418 0.48574 -2.69266 2.53977 -0.63863 1.04605 -1.04132 -3.13905 -3.10900 1.08682 -1.01091 -1.08176 3.11407 1.01634 3.10256 -0.04329 -0.00309 3.13425 -3.10263 0.04472 0.00310 -3.13273 0.00077 3.13820 -3.13656 0.00088 -0.00078 -3.13787 3.13503 -0.00206 0.00162 3.13935 -3.13593 0.00180 -0.00161 -3.13919 3.13556 -0.00201 -3.14098 0.00123 -0.00336 3.13885 -0.00009 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00001 0.00011 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00001 -0.00008 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00012 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00007 0.00012 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00004 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00002 -0.00010 0.00008 0.00000 -0.00010 0.00010 -0.00006 0.00019 -0.00013 -0.00003 0.00014 -0.00011 0.00006 -0.00002 -0.00003 0.00002 0.00011 -0.00013 0.00004 -0.00007 0.00062 0.00068 0.00056 0.00068 0.00074 0.00062 0.00062 0.00069 0.00056 0.00028 0.00031 0.00027 0.00023 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0.00019 -0.00015 -0.00001 0.00012 -0.00010 0.00003 -0.00001 -0.00003 -0.00001 0.00014 -0.00013 0.00002 -0.00005 0.00074 0.00079 0.00068 0.00078 0.00083 0.00072 0.00075 0.00080 0.00069 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00007 0.00005 0.00034 0.00036 0.00034 0.00030 0.00032 0.00030 0.00040 0.00042 0.00040 -0.00025 -0.00028 -0.00025 -0.00029 -0.00032 -0.00030 -0.00026 -0.00029 -0.00027 0.00044 0.00039 0.00047 0.00039 0.00034 0.00042 0.00046 0.00042 0.00050 -0.00122 -0.00115 -0.00122 -0.00116 -0.00115 -0.00109 0.00040 0.00044 0.00043 0.00042 0.00046 0.00045 0.00041 0.00045 0.00044 0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00001 0.00002 0.00005 0.00003 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00006 -0.00001 -0.00007 2.66043 1.87944 2.37381 2.92053 2.91856 2.09843 2.09807 2.92053 2.09778 2.09785 2.94064 2.09506 2.09519 2.92125 2.09809 2.09832 2.87032 2.09275 2.09374 2.91777 2.09633 2.09617 2.68531 2.68555 2.09100 2.09097 2.08924 2.65971 2.07230 2.66070 2.07267 2.68232 2.06948 2.68234 2.06660 2.80378 1.89122 1.97450 1.90740 1.90799 1.90788 1.90840 1.85377 1.97635 1.90742 1.90812 1.90710 1.90708 1.85377 1.96580 1.91558 1.91475 1.90455 1.90436 1.85547 1.97743 1.90868 1.90824 1.90606 1.90566 1.85369 1.96244 1.89555 1.89282 1.92186 1.92169 1.86666 1.97189 1.90538 1.90485 1.91177 1.91221 1.85400 2.11068 2.10684 2.06510 1.93722 1.93701 1.94652 1.87781 1.88134 1.88115 2.11235 2.08180 2.08903 2.11484 2.08103 2.08730 2.09513 2.11758 2.07047 2.09216 2.11134 2.07968 2.08679 2.06555 2.13083 2.11437 1.96718 2.20163 -0.00039 -3.14147 3.13854 -1.01438 1.00780 -1.01465 1.11561 3.13779 1.00745 3.13772 -1.12329 3.12986 -1.02764 1.00501 1.00014 3.12582 -1.12471 -1.02247 1.10322 3.13587 3.13568 -1.01693 1.00593 1.00524 3.13582 -1.12451 -1.01619 1.11440 3.13726 3.14019 1.00887 -1.01379 1.00827 -1.12306 3.13747 -1.01227 3.13959 1.11693 -3.14021 1.01123 -1.00828 1.01093 -1.12081 -3.14032 -1.00903 -3.14077 1.12290 -1.63182 1.47303 0.48452 -2.69381 2.53862 -0.63972 1.04645 -1.04087 -3.13861 -3.10858 1.08728 -1.01046 -1.08135 3.11451 1.01677 3.10257 -0.04327 -0.00314 3.13420 -3.10267 0.04471 0.00312 -3.13268 0.00080 3.13822 -3.13652 0.00090 -0.00076 -3.13786 3.13502 -0.00209 0.00163 3.13934 -3.13591 0.00181 -0.00165 -3.13921 3.13554 -0.00202 -3.14097 0.00117 -0.00336 3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000009 0.003319 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.354820e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 36 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 12 29 30 31 13 32 14 33 15 34 15 35 16 1.408 0.9946 1.2561 1.5455 1.5445 1.1104 1.1103 1.5455 1.1101 1.1101 1.5561 1.1087 1.1087 1.5459 1.1103 1.1104 1.5189 1.1075 1.108 1.544 1.1093 1.1092 1.421 1.4211 1.1065 1.1065 1.1056 1.4075 1.0966 1.408 1.0968 1.4194 1.0951 1.4194 1.0936 1.4837 -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 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 16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 29 29 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 36 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 2 15 15 108.3528 113.1317 109.285 109.3176 109.3115 109.3445 106.2163 113.2302 109.2883 109.3276 109.2692 109.2678 106.2175 112.6286 109.7545 109.7092 109.1234 109.1133 106.3108 113.2988 109.3564 109.3321 109.21 109.1869 106.2116 112.4425 108.6075 108.4537 110.1115 110.102 106.9511 112.9798 109.1709 109.1416 109.5343 109.5599 106.2292 120.9332 120.714 118.3203 110.9944 110.9831 111.5253 107.5919 107.7927 107.7824 121.028 119.2846 119.687 121.1723 119.24 119.5869 120.0443 121.3176 118.6377 119.8725 120.9641 119.1629 119.5623 118.348 122.0893 121.1447 112.7036 126.1517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 12 12 7 7 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 13 13 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 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 15 15 15 15 16 16 16 2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 1 2 1 -0.023 -179.9898 179.7828 -58.1649 57.7038 -58.1801 63.8722 179.7409 57.6798 179.7321 -64.3992 179.3271 -58.8821 57.5815 57.3048 179.0956 -64.4408 -58.585 63.2058 179.6694 179.6414 -58.2861 57.6163 57.5784 179.651 -64.4467 -58.2462 63.8263 179.7287 179.9336 57.8195 -58.0715 57.786 -64.3281 179.7808 -57.9836 179.9023 64.0112 -179.9459 57.917 -57.797 57.9 -64.2372 -179.9511 -57.8398 -179.9769 64.3091 -93.4269 84.4642 27.831 -154.2778 145.5182 -36.5906 59.934 -59.663 -179.8541 -178.1329 62.2702 -57.921 -61.9801 178.4229 58.2318 177.7635 -2.4801 -0.177 179.5794 -177.7676 2.5624 0.1776 -179.4924 0.0439 179.8058 -179.7115 0.0504 -0.0448 -179.787 179.6242 -0.118 0.0928 179.8714 -179.6755 0.1031 -0.0923 -179.8623 179.6546 -0.1154 -179.9649 0.0703 -0.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273058 0.000000 8.598958 8.778531 0.000000 9.484427 9.651574 1.530143 0.000000 7.128264 7.278903 1.531965 2.527016 0.000000 10.933297 11.114457 2.526174 1.529634 3.887360 0.000000 6.381040 6.529912 2.555999 3.906379 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13227 0.85947 0.94863 0.87180 1.08943 1.13861 1.25404 0.29722 0.34609 0.49359 1.13248 0.85921 0.97216 0.84839 1.20543 1.14948 1.03980 0.36132 0.31599 0.36594 1.17427 0.81420 0.72528 0.60365 0.86605 0.92210 0.88578 0.04667 0.21061 0.13086 1.17426 0.81419 0.72534 0.60343 0.87053 0.92206 0.88156 0.05087 0.21454 0.13327 1.17428 0.81418 0.72732 0.60366 0.86176 0.92701 0.88017 0.05375 0.22937 0.12538 1.17427 0.81421 0.72653 0.59578 0.86916 0.92087 0.88284 0.04757 0.20499 0.12880 1.17422 0.81411 0.72219 0.68343 0.86914 0.93683 0.89125 0.07284 0.25732 0.15581 1.17426 0.81426 0.72615 0.58823 0.86591 0.92352 0.88589 0.04189 0.20711 0.14302 1.17439 0.81386 0.76294 0.36034 0.90510 0.93360 0.75875 -0.12460 -0.26947 0.14160 1.17422 0.81433 0.72671 0.66896 0.88425 0.92248 0.91599 0.14822 0.23215 0.21541 1.17433 0.81399 0.75104 0.53931 0.91429 0.94002 0.79014 0.10521 0.17086 0.22440 1.17433 0.81397 0.75034 0.54053 0.91566 0.93730 0.79118 0.10775 0.15872 0.23703 1.17437 0.81395 0.75432 0.55283 0.91801 0.94757 0.75849 0.10522 0.13757 0.20555 1.17437 0.81394 0.75422 0.55455 0.91869 0.95152 0.75469 0.06165 0.15223 0.19499 1.17425 0.81394 0.75636 0.40362 0.88869 0.94138 0.82818 -0.03020 -0.20604 0.19669 1.17454 0.81383 0.80821 0.17820 0.91949 0.80362 0.76379 0.15421 0.10203 0.17061 0.51928 0.27858 0.51924 0.28011 0.51917 0.27918 0.51903 0.28111 0.51859 0.26629 0.51854 0.26547 0.51911 0.28480 0.51909 0.28541 0.51772 0.26981 0.51762 0.27214 0.51957 0.27835 0.51964 0.27886 0.51572 0.27253 0.51572 0.27265 0.51626 0.26564 0.52002 0.23081 0.52031 0.23174 0.51526 0.21340 0.51593 0.20867 0.47687 0.13783 2.3803 -1.4602 0.6763 2.8733 -103.6013 -93.1911 -99.2959 11.6188 -0.3188 1.8745 -4.9052 5.5050 -0.5998 11.6188 -0.3188 1.8745 -118.7239 3.2339 -2.4815 -26.2089 -80.9119 -6.0779 -26.5100 -3.1686 4.1030 -15.9734 -10853.1949 -454.5839 -428.4036 564.5655 47.4448 -1.0774 -2.4232 35.3730 2.0703 -1885.7123 -1883.2976 -150.6693 109.8027 10.0218 18.4822 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 0 200.14859999999993 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321590 0.000000 8.740053 8.870543 0.000000 9.614551 9.771294 1.545505 0.000000 7.230522 7.361763 1.544459 2.578636 0.000000 11.101500 11.253502 2.580986 1.545522 3.961846 0.000000 6.554205 6.648752 2.579960 3.966063 1.556100 5.160910 0.000000 12.081917 12.253676 3.964754 2.582296 5.160930 1.545855 6.510306 0.000000 5.071618 5.156286 3.931891 5.134557 2.556016 6.477960 1.518924 7.716813 0.000000 13.540075 13.706746 5.157293 3.960890 6.502535 2.576322 7.737169 1.544044 9.039880 0.000000 4.856190 4.314442 4.798796 5.921196 3.442222 7.273427 2.558394 8.464068 1.421002 9.800615 0.000000 4.190891 4.889835 4.738426 5.818528 3.358752 7.191269 2.555735 8.353417 1.421136 9.705959 2.440270 0.000000 3.713351 2.908203 6.101307 7.128829 4.658512 8.544567 3.855073 9.659964 2.462140 11.048552 1.407486 2.821047 0.000000 2.782886 3.713143 6.054908 7.044422 4.598288 8.475369 3.854939 9.563561 2.464467 10.965100 2.824447 1.408013 2.453066 0.000000 2.407602 2.445018 6.644751 7.630222 5.140688 9.089854 4.369005 10.167851 2.850628 11.591102 2.448719 2.447067 1.419412 1.419425 0.000000 1.408015 1.256108 8.094869 9.014443 6.574410 10.499793 5.852078 11.518576 4.333795 12.970077 3.791092 3.821283 2.493213 2.540431 1.483715 0.000000 8.969987 9.312469 1.110440 2.180657 2.180083 2.811688 2.799502 4.251980 4.214832 5.274883 5.285467 4.825421 6.575519 6.211018 6.976658 8.442781 0.000000 9.211208 9.105269 1.110251 2.180939 2.180371 2.808207 2.810107 4.253581 4.221371 5.274633 4.865257 5.258539 6.240683 6.554668 6.979669 8.434506 1.776043 0.000000 9.361091 9.742647 2.180442 1.110091 2.808938 2.180208 4.254004 2.808119 5.255641 4.247880 6.168290 5.680969 7.262220 6.852012 7.569435 8.904851 2.534308 3.096316 0.000000 9.587073 9.539450 2.180979 1.110130 2.805956 2.180219 4.259364 2.813340 5.257623 4.251868 5.808604 6.049364 6.956056 7.160411 7.567357 8.891735 3.096577 2.538886 1.775680 0.000000 7.188442 7.042348 2.184483 2.821028 1.108666 4.260379 2.186539 5.294315 2.783178 6.695803 3.230129 3.737947 4.377594 4.767930 5.038278 6.397396 3.098587 2.535898 3.149369 2.592512 0.000000 6.881641 7.313043 2.183949 2.810179 1.108731 4.255144 2.186454 5.281567 2.784588 6.686649 3.842323 3.109407 4.849812 4.290884 5.040714 6.413649 2.543188 3.098411 2.583891 3.127363 1.774504 0.000000 11.477005 11.439311 2.813576 2.181465 4.252169 1.110263 5.283166 2.179859 6.659918 2.802858 7.318476 7.546724 8.645145 8.841185 9.338421 10.764300 3.141505 2.583700 3.096514 2.534701 4.450362 4.790888 0.000000 11.286340 11.606662 2.807997 2.181241 4.250590 1.110383 5.273293 2.179649 6.653874 2.802068 7.603074 7.250762 8.889901 8.589936 9.336907 10.772357 2.581281 3.126909 2.538618 3.096424 4.794119 4.452948 1.775952 0.000000 7.179282 6.970151 2.794394 4.241309 2.178911 5.264307 1.107450 6.677003 2.165727 7.802232 2.691293 3.428871 4.083032 4.606730 4.872677 6.323676 3.108803 2.567147 4.776403 4.442545 2.532052 3.092315 5.150823 5.435085 0.000000 6.868464 7.242034 2.794165 4.233187 2.177280 5.260130 1.107972 6.666279 2.165999 7.794387 3.402488 2.725364 4.585274 4.106910 4.872856 6.337705 2.555138 3.126916 4.421237 4.774016 3.091376 2.527724 5.449348 5.136393 1.780320 0.000000 12.059413 12.069645 4.252688 2.809004 5.277778 2.178660 6.693314 1.109331 7.799340 2.181776 8.386232 8.515319 9.533530 9.648752 10.120598 11.422562 4.786337 4.448639 3.128282 2.583438 5.175941 5.455637 2.533744 3.093756 6.807617 7.022279 0.000000 11.876656 12.226675 4.247827 2.807571 5.275099 2.178219 6.684203 1.109247 7.792737 2.182044 8.634070 8.252878 9.754342 9.417712 10.117648 11.428570 4.438060 4.783377 2.576251 3.134783 5.472657 5.160138 3.093520 2.533471 7.023775 6.781246 1.774502 0.000000 13.725971 14.033168 5.315385 4.284472 6.720435 2.844539 7.853677 2.198338 9.205945 1.106518 10.086356 9.787535 11.355037 11.089925 11.822088 13.226809 5.198495 5.493528 4.472282 4.816790 7.082929 6.849135 3.167210 2.617288 7.961038 7.753540 3.108346 2.547520 0.000000 13.883484 13.893700 5.316362 4.283423 6.720077 2.842244 7.858461 2.198182 9.208883 1.106500 9.871083 10.008756 11.162356 11.285782 11.822416 13.219547 5.497406 5.199331 4.812274 4.473970 6.852702 7.073823 2.615647 3.162798 7.766417 7.963268 2.548895 3.108446 1.785726 0.000000 14.257534 14.434830 6.097353 4.780411 7.357195 3.539707 8.668863 2.204337 9.911566 1.105592 10.646783 10.537268 11.849871 11.751880 12.369062 13.710607 6.264021 6.265008 4.935701 4.940327 7.475664 7.463704 3.818668 3.819203 8.774322 8.763768 2.528636 2.530947 1.787279 1.787147 0.000000 5.833450 4.978406 4.696490 5.809018 3.543972 7.063559 2.760443 8.264489 2.178595 9.540572 1.096613 3.434868 2.170811 3.921050 3.441022 4.663048 5.302886 4.527330 6.239799 5.592648 3.159777 4.203819 6.952827 7.479076 2.472565 3.717580 8.114908 8.568375 9.891240 9.495882 10.397814 0.000000 4.829821 5.849331 4.585761 5.621390 3.398365 6.912071 2.755313 8.061720 2.178390 9.366708 3.434722 1.096808 3.917839 2.170364 3.439433 4.707333 4.454074 5.251213 5.353789 6.029886 4.035041 2.933968 7.373862 6.827912 3.760181 2.536016 8.350839 7.871875 9.341617 9.748705 10.197405 4.341749 0.000000 4.055211 2.574737 6.889135 7.870040 5.494055 9.266596 4.743460 10.347794 3.460652 11.729228 2.186936 3.915996 1.095130 3.437340 2.168878 2.671106 7.447986 6.918272 8.073643 7.583242 5.062189 5.770865 9.288118 9.689407 4.797620 5.540652 10.132001 10.499313 12.102927 11.781366 12.511439 2.519884 5.012764 0.000000 2.414542 4.012592 6.809074 7.727544 5.397079 9.146093 4.736673 10.181152 3.458659 11.582458 3.917980 2.182416 3.439591 1.093605 2.173381 2.757139 6.865451 7.405952 7.406600 7.905498 5.644925 4.921138 9.600804 9.191259 5.566187 4.825602 10.315970 9.934712 11.652812 11.979454 12.339710 5.014569 2.512266 4.331488 0.000000 0.994562 2.374453 9.695486 10.544352 8.175691 12.043267 7.510680 12.996353 6.014270 14.467796 5.685834 5.180420 4.444211 3.772970 3.257352 1.963037 9.951008 10.149878 10.286972 10.473877 8.079118 7.832304 12.412611 12.252924 8.098130 7.848485 12.938601 12.784010 14.676198 14.810065 15.166427 6.606808 5.821291 4.591814 3.379695 0.000000 1.8512215 0.1174322 0.1165810 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7547 LenP2D= 24196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.616350057577 -694.669975030163 -0.053624972586 -694.896433168279 -0.226458138116 -693.817127899071 1.079305269208 -694.908301013879 -1.091173114809 -695.027206123575 -0.118905109695 -695.028021334579 -0.000815211005 -695.028401545335 -0.000380210756 -695.028483815544 -0.000082270209 -695.028489288146 -0.000005472602 -695.028363422756 0.000125865391 -695.028363507685 -0.000000084929 -695.028363581718 -0.000000074034 -695.028363640964 -0.000000059246 -695.028363664308 -0.000000023344 -695.028363664724 -0.000000000416 -695.028363664763 -0.000000000040 -695.028363664777 -0.000000000014 -695.028363665 18 6.924559747314e+02 -3.603846015246e+03 1.223778665758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36501250e-01 -5.74484573e-01 2.66082802e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003604656 -0.031864209 0.001801653 -0.020184934 0.026895671 -0.009711184 -0.006350329 0.000760346 -0.007629572 0.001607630 0.000903056 0.010525599 0.000260882 -0.000839933 0.001951126 -0.003030191 -0.000510601 -0.010480172 -0.001604137 0.000149976 0.006880279 0.002373210 -0.000399982 0.005260798 0.034967805 0.001657020 0.013402504 0.005915719 0.000051606 -0.003655587 -0.011684266 0.012198275 -0.006340989 -0.010160862 -0.011929000 -0.003488690 0.002778992 0.018276487 -0.001466970 0.008671018 -0.019458398 0.004225598 -0.003782612 -0.005410631 -0.000634952 0.007380559 0.005793152 0.002096956 0.001227242 -0.005734662 0.005535518 0.001973888 0.006118514 0.005013807 -0.001282002 -0.006022543 -0.004723357 -0.001208990 0.005533871 -0.005340118 -0.000986912 0.005245352 -0.004834071 -0.001954708 -0.005654559 -0.003967367 0.001382272 0.006083012 0.004815898 0.001697846 -0.005818302 0.005234108 0.002586637 0.006569745 0.001754328 0.002670941 -0.006163692 0.003010711 -0.002640596 0.005552940 -0.005184575 -0.002996794 -0.005673131 -0.004989528 0.001962345 -0.005379414 0.004631969 0.002264067 0.005401896 0.004500597 0.007309972 -0.000185869 -0.003833421 0.004218357 0.004642289 0.001597181 0.004327879 -0.004175568 0.002519529 -0.006987479 0.001947100 -0.002480164 -0.007709171 -0.000859658 -0.002439076 -0.009408621 0.002299844 -0.003558367 0.034967805 0.007980610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.040465236605 -695.040541607175 -0.000076370570 -695.040541774436 -0.000000167262 -695.040541882736 -0.000000108299 -695.040541958489 -0.000000075753 -695.040541962610 -0.000000004121 -695.040541962789 -0.000000000178 -695.040541962916 -0.000000000128 -695.040541962911 0.000000000006 -695.040541963 9 6.914021188613e+02 -3.571611488548e+03 1.208266365409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -18.806411 -18.760714 -10.033919 -9.927581 -9.927478 -9.917493 -9.917065 -9.913118 -9.913083 -9.904940 -9.898015 -9.892870 -9.889480 -9.888778 -9.887484 -9.879884 -1.010732 -0.929689 -0.792103 -0.738265 -0.720277 -0.694671 -0.684949 -0.659944 -0.619725 -0.585528 -0.560399 -0.549134 -0.523585 -0.518758 -0.511869 -0.477390 -0.436788 -0.427590 -0.417602 -0.403535 -0.398417 -0.395006 -0.392720 -0.383302 -0.381916 -0.365950 -0.363734 -0.353029 -0.338137 -0.331269 -0.329423 -0.318141 -0.310466 -0.307281 -0.296513 -0.295108 -0.281798 -0.281501 -0.274459 -0.272292 -0.268167 -0.236185 -0.230592 -0.227908 -0.086839 -0.046125 0.002732 0.042287 0.079090 0.082304 0.087971 0.092253 0.098451 0.110253 0.112008 0.131062 0.136237 0.141718 0.144992 0.147881 0.151816 0.155264 0.156636 0.161194 0.163619 0.175588 0.177605 0.181331 0.190217 0.191826 0.197323 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22.719666 22.776349 41.463338 41.547123 29.116290 29.117236 15.956856 15.955352 15.954276 15.954353 15.954443 15.954082 15.954877 15.956683 15.958092 15.958106 15.958151 15.958968 15.958282 15.957724 2.504221 2.848401 1.495650 1.392030 1.422737 1.454685 1.615009 1.459000 1.521496 1.673725 1.464190 1.561284 1.517796 1.220137 1.233378 1.390657 1.191886 1.273717 1.170509 1.888649 1.268246 1.480961 1.413294 1.084734 1.186341 1.099133 1.085532 1.354663 1.763185 1.427609 1.207280 1.209192 1.413243 1.323633 1.192959 1.186160 1.055904 1.175684 1.015544 2.252359 1.583637 1.157654 2.457111 1.384069 1.833583 1.386917 1.931672 1.575872 0.968403 1.090317 0.984538 1.090377 1.557960 1.062603 1.192317 1.242356 1.132661 1.441287 1.368728 1.289368 1.591374 1.206308 1.481937 1.226228 1.280791 0.996427 1.268499 1.018037 1.208942 1.233988 1.078054 1.453667 1.311604 1.357999 1.286009 1.403967 1.478325 1.637551 1.471289 1.503042 1.376629 1.399616 1.236554 1.308111 1.279297 1.083299 1.041511 1.972118 1.348485 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.431146 -0.250202 -0.379480 -0.390064 -0.396884 -0.365026 -0.577135 -0.370234 0.543499 -0.702714 -0.423591 -0.426818 -0.367885 -0.330853 0.233130 0.111478 0.202133 0.200647 0.201646 0.199853 0.215126 0.215992 0.196090 0.195501 0.212474 0.210237 0.202079 0.201504 0.211747 0.211636 0.218094 0.249173 0.247953 0.271342 0.275398 0.385301 0.00000 -9.91749 -9.91707 -9.91312 -9.91308 -9.90494 -9.89801 -9.89287 -9.88948 -9.88878 -9.88748 -9.87988 -1.01073 -0.92969 -0.79210 -0.73827 -0.72028 -0.69467 -0.68495 -0.65994 -0.61973 -0.58553 -0.56040 -0.54913 -0.52359 -0.51876 -0.51187 -0.47739 -0.43679 -0.42759 -0.41760 -0.40354 -0.39842 -0.39501 -0.39272 -0.38330 -0.38192 -0.36595 -0.36373 -0.35303 -0.33814 -0.33127 -0.32942 -0.31814 -0.31047 -0.30728 -0.29651 -0.29511 -0.28180 -0.28150 -0.27446 -0.27229 -0.26817 -0.23619 -0.23059 -0.22791 -0.08684 -0.04612 0.00273 0.04229 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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 -18.80641 -18.76071 -10.03392 -9.92758 -9.92748 -9.91749 -9.91707 -9.91312 -9.91308 -9.90494 -9.89801 -9.89287 -9.88948 -9.88878 -9.88748 -9.87988 -1.01073 -0.92969 -0.79210 -0.73827 -0.72028 -0.69467 -0.68495 -0.65994 -0.61973 -0.58553 -0.56040 -0.54913 -0.52359 -0.51876 -0.51187 -0.47739 -0.43679 -0.42759 -0.41760 -0.40354 -0.39842 -0.39501 -0.39272 -0.38330 -0.38192 -0.36595 -0.36373 -0.35303 -0.33814 -0.33127 -0.32942 -0.31814 -0.31047 -0.30728 -0.29651 -0.29511 -0.28180 -0.28150 -0.27446 -0.27229 -0.26817 -0.23619 -0.23059 -0.22791 -0.08684 -0.04612 0.00273 0.04229 0.07909 0.08230 0.08797 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0.36686 0.16646 -0.17471 0.05125 -0.17020 -0.04179 0.17872 -0.12391 -0.14811 0.15790 -0.02689 -0.17591 0.00169 -0.26744 -0.02953 0.56156 -0.02507 -0.18443 0.07688 0.00640 -0.05933 0.10234 -0.00343 0.07545 -0.04104 0.07151 0.06322 0.00133 0.27927 -0.05014 0.14877 0.22211 -0.45314 -0.09561 0.02632 -0.91294 -1.40831 -0.21981 0.15245 0.40915 -0.33179 -0.50926 0.11550 -0.44750 0.07538 0.21617 -0.25870 -0.33884 -0.06180 0.64910 -0.29899 -0.44849 0.05996 0.08304 0.28814 -0.16005 -0.80523 -0.01452 -0.05857 -0.02222 -0.03441 0.06273 -0.08254 0.15004 0.25617 -0.21324 -0.13788 0.14517 -0.09844 0.04940 -0.05474 -0.13925 0.33569 -0.01172 0.05584 0.03290 0.03782 -0.00931 -0.03565 -0.02287 -0.03529 0.02656 -0.00216 0.01015 -0.00244 -0.01081 0.02228 -0.01088 -0.00290 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13236 0.85938 0.95256 0.89307 1.07581 1.12423 1.24453 0.30313 0.36515 0.49273 1.13254 0.85916 0.97540 0.85707 1.19227 1.13523 1.04657 0.36409 0.31565 0.37729 1.17431 0.81422 0.72371 0.61941 0.85771 0.91486 0.87973 0.04673 0.19606 0.13460 1.17431 0.81422 0.72375 0.61979 0.86049 0.91512 0.87598 0.05200 0.20305 0.13736 1.17433 0.81420 0.72595 0.62029 0.85280 0.92190 0.87096 0.05750 0.22716 0.12405 1.17432 0.81424 0.72505 0.61142 0.85862 0.91359 0.87706 0.04780 0.19787 0.13223 1.17426 0.81415 0.72084 0.69620 0.85809 0.93335 0.88455 0.07214 0.26770 0.15090 1.17431 0.81428 0.72449 0.60719 0.85407 0.91624 0.87865 0.04376 0.19717 0.14601 1.17446 0.81391 0.76115 0.40572 0.89220 0.91753 0.74879 -0.11476 -0.26795 0.14856 1.17426 0.81436 0.72495 0.68440 0.87301 0.91593 0.90989 0.14902 0.23235 0.21735 1.17438 0.81402 0.75078 0.55897 0.90201 0.92942 0.78410 0.10260 0.16221 0.23129 1.17438 0.81402 0.75013 0.55802 0.90328 0.92737 0.78553 0.10662 0.14350 0.23449 1.17441 0.81398 0.75442 0.56806 0.90769 0.93920 0.75532 0.10685 0.13020 0.20431 1.17441 0.81398 0.75384 0.57074 0.90536 0.94298 0.75506 0.06898 0.14753 0.19964 1.17433 0.81400 0.75354 0.44497 0.86987 0.93137 0.81760 -0.03813 -0.21359 0.19976 1.17465 0.81385 0.80700 0.23821 0.89867 0.78948 0.74945 0.14756 0.09597 0.17624 0.51352 0.29454 0.51360 0.29283 0.51351 0.29463 0.51346 0.29366 0.51357 0.27306 0.51392 0.27443 0.51351 0.29785 0.51347 0.29851 0.51306 0.27613 0.51233 0.27711 0.51409 0.29020 0.51413 0.29042 0.51092 0.27935 0.51091 0.27922 0.51132 0.27251 0.51551 0.24533 0.51557 0.24692 0.51072 0.22093 0.51196 0.21639 0.47297 0.14458 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.442952 -0.255267 -0.361342 -0.376068 -0.389127 -0.352196 -0.572159 -0.356163 0.520374 -0.695534 -0.409798 -0.397330 -0.354458 -0.332529 0.246277 0.108927 0.191936 0.193573 0.191860 0.192871 0.213375 0.211649 0.188646 0.188012 0.210815 0.210554 0.195714 0.195442 0.209731 0.209863 0.216170 0.239163 0.237514 0.268356 0.271651 0.382452 0.00000 1.05477530e+00 -4.92103525e-01 2.70889746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6810 -1.2508 0.6885 3.0375 -104.4654 -94.3029 -99.4449 10.0961 0.6323 1.9878 -5.0609 5.1015 -0.0405 10.0961 0.6323 1.9878 -96.1580 4.3686 -3.7769 -21.6221 -73.4766 -12.4277 -26.3573 -2.7833 5.3335 -16.4088 -11102.6529 -471.3168 -464.2792 524.8118 91.9421 2.1303 -12.6692 38.3431 -13.3632 -1973.2793 -1929.9425 -159.8669 104.3323 4.4553 20.8914 0 -695.040542 4.463E-9 2.059E-5 -3.7626916,3.7928198,-0.0301282,7.5061889,0.4701025,1.4778814 C01 [X(C14H20O2)] 1.0547753 -0.4921035 0.2708897 @ 0.000019473 0.000090219 0.000009793 -0.000023602 0.000035385 -0.000015804 -0.000004444 -0.000000310 -0.000020836 0.000014029 -0.000001913 0.000027984 0.000017478 0.000003536 -0.000008412 -0.000021257 -0.000001430 -0.000013002 -0.000028481 0.000011613 0.000021854 0.000016950 -0.000003131 0.000011066 0.000010159 -0.000005192 -0.000007213 -0.000003614 -0.000008166 -0.000005700 -0.000030336 0.000000865 -0.000019439 -0.000022543 0.000005628 -0.000005769 0.000035271 0.000028212 0.000003229 0.000021064 -0.000008066 0.000014893 -0.000020758 0.000007536 -0.000009137 0.000019247 -0.000146807 -0.000000793 0.000002082 0.000013309 0.000007316 -0.000005020 0.000003494 -0.000005298 -0.000002968 -0.000002624 0.000003270 0.000001843 -0.000009598 -0.000004317 -0.000000924 -0.000007903 -0.000000633 0.000001641 0.000001272 0.000009519 0.000001817 -0.000001881 -0.000002418 0.000002662 0.000008193 0.000006615 0.000004141 0.000002239 -0.000012045 0.000001692 0.000018029 -0.000005883 0.000000107 -0.000015707 -0.000001723 -0.000003878 -0.000005719 0.000009386 -0.000000167 0.000003728 0.000004144 -0.000001290 -0.000006512 -0.000000780 -0.000002393 -0.000005228 0.000011748 0.000007881 -0.000001496 -0.000008528 0.000008006 0.000011402 0.000014582 -0.000010360 -0.000013959 -0.000018281 -0.000006833 0.000010401 0.000006301 0.000003326 -0.000009420 0.000004311 200.14859999999993 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000170036 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000170036-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 000170036 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000168 0.000039 0.070039 0.028800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.737817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.9024463137 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321591 0.000000 8.740053 8.870543 0.000000 9.614551 9.771294 1.545505 0.000000 7.230523 7.361764 1.544459 2.578635 0.000000 11.101500 11.253501 2.580985 1.545521 3.961845 0.000000 6.554205 6.648752 2.579960 3.966063 1.556100 5.160910 0.000000 12.081917 12.253676 3.964753 2.582295 5.160929 1.545855 6.510305 0.000000 5.071618 5.156286 3.931892 5.134557 2.556017 6.477960 1.518925 7.716813 0.000000 13.540076 13.706747 5.157293 3.960890 6.502535 2.576323 7.737169 1.544045 9.039881 0.000000 4.856191 4.314442 4.798796 5.921196 3.442222 7.273427 2.558394 8.464068 1.421002 9.800615 0.000000 4.190891 4.889835 4.738426 5.818529 3.358753 7.191269 2.555734 8.353417 1.421136 9.705960 2.440270 0.000000 3.713351 2.908204 6.101307 7.128828 4.658512 8.544567 3.855073 9.659964 2.462139 11.048552 1.407486 2.821046 0.000000 2.782886 3.713143 6.054908 7.044422 4.598289 8.475369 3.854939 9.563560 2.464467 10.965100 2.824447 1.408013 2.453066 0.000000 2.407602 2.445018 6.644751 7.630222 5.140689 9.089854 4.369005 10.167850 2.850628 11.591102 2.448719 2.447066 1.419412 1.419425 0.000000 1.408016 1.256108 8.094869 9.014443 6.574411 10.499792 5.852078 11.518576 4.333796 12.970077 3.791093 3.821283 2.493213 2.540432 1.483716 0.000000 8.969988 9.312469 1.110440 2.180657 2.180083 2.811688 2.799502 4.251979 4.214833 5.274883 5.285467 4.825422 6.575519 6.211018 6.976658 8.442781 0.000000 9.211208 9.105269 1.110251 2.180939 2.180370 2.808207 2.810107 4.253581 4.221371 5.274634 4.865256 5.258539 6.240683 6.554668 6.979669 8.434506 1.776042 0.000000 9.361092 9.742647 2.180441 1.110092 2.808938 2.180208 4.254004 2.808119 5.255641 4.247880 6.168290 5.680970 7.262220 6.852012 7.569435 8.904852 2.534308 3.096316 0.000000 9.587073 9.539449 2.180978 1.110130 2.805956 2.180219 4.259363 2.813339 5.257623 4.251869 5.808604 6.049364 6.956055 7.160411 7.567357 8.891735 3.096577 2.538886 1.775680 0.000000 7.188442 7.042348 2.184484 2.821028 1.108666 4.260379 2.186538 5.294315 2.783178 6.695803 3.230128 3.737947 4.377594 4.767930 5.038277 6.397396 3.098588 2.535898 3.149370 2.592512 0.000000 6.881641 7.313043 2.183949 2.810179 1.108731 4.255144 2.186454 5.281566 2.784588 6.686649 3.842323 3.109407 4.849812 4.290884 5.040714 6.413649 2.543188 3.098410 2.583891 3.127363 1.774504 0.000000 11.477005 11.439311 2.813575 2.181465 4.252169 1.110262 5.283165 2.179859 6.659918 2.802858 7.318476 7.546724 8.645145 8.841185 9.338421 10.764300 3.141504 2.583699 3.096514 2.534702 4.450362 4.790888 0.000000 11.286340 11.606662 2.807997 2.181241 4.250589 1.110384 5.273293 2.179650 6.653874 2.802068 7.603074 7.250762 8.889901 8.589936 9.336907 10.772358 2.581280 3.126909 2.538618 3.096424 4.794120 4.452948 1.775952 0.000000 7.179282 6.970151 2.794395 4.241310 2.178911 5.264307 1.107451 6.677003 2.165727 7.802233 2.691293 3.428870 4.083031 4.606730 4.872677 6.323676 3.108804 2.567148 4.776404 4.442545 2.532052 3.092316 5.150823 5.435086 0.000000 6.868465 7.242035 2.794166 4.233187 2.177280 5.260129 1.107973 6.666278 2.166000 7.794387 3.402488 2.725364 4.585274 4.106910 4.872857 6.337706 2.555138 3.126916 4.421237 4.774016 3.091376 2.527724 5.449348 5.136392 1.780320 0.000000 12.059414 12.069646 4.252688 2.809005 5.277778 2.178661 6.693314 1.109331 7.799341 2.181776 8.386233 8.515320 9.533530 9.648752 10.120598 11.422563 4.786338 4.448639 3.128283 2.583438 5.175942 5.455638 2.533744 3.093757 6.807617 7.022279 0.000000 11.876656 12.226675 4.247827 2.807571 5.275098 2.178219 6.684202 1.109248 7.792738 2.182044 8.634070 8.252878 9.754342 9.417711 10.117648 11.428570 4.438060 4.783377 2.576250 3.134782 5.472657 5.160137 3.093520 2.533472 7.023775 6.781246 1.774502 0.000000 13.725971 14.033167 5.315384 4.284471 6.720434 2.844539 7.853676 2.198339 9.205945 1.106518 10.086355 9.787535 11.355036 11.089924 11.822088 13.226809 5.198495 5.493527 4.472282 4.816789 7.082929 6.849134 3.167210 2.617288 7.961038 7.753539 3.108345 2.547520 0.000000 13.883484 13.893700 5.316362 4.283424 6.720077 2.842245 7.858461 2.198183 9.208884 1.106501 9.871083 10.008757 11.162356 11.285783 11.822416 13.219548 5.497406 5.199331 4.812274 4.473970 6.852703 7.073823 2.615648 3.162799 7.766418 7.963269 2.548895 3.108446 1.785726 0.000000 14.257534 14.434830 6.097353 4.780411 7.357195 3.539708 8.668863 2.204338 9.911567 1.105591 10.646783 10.537269 11.849871 11.751880 12.369062 13.710607 6.264021 6.265008 4.935701 4.940327 7.475664 7.463704 3.818668 3.819204 8.774322 8.763768 2.528636 2.530947 1.787280 1.787147 0.000000 5.833450 4.978406 4.696491 5.809018 3.543973 7.063559 2.760443 8.264489 2.178595 9.540572 1.096613 3.434867 2.170811 3.921050 3.441022 4.663048 5.302886 4.527331 6.239800 5.592648 3.159776 4.203820 6.952827 7.479076 2.472564 3.717581 8.114908 8.568374 9.891240 9.495883 10.397814 0.000000 4.829821 5.849331 4.585762 5.621391 3.398366 6.912071 2.755313 8.061720 2.178391 9.366709 3.434722 1.096809 3.917839 2.170365 3.439433 4.707334 4.454074 5.251214 5.353789 6.029886 4.035041 2.933969 7.373862 6.827913 3.760181 2.536016 8.350840 7.871875 9.341617 9.748706 10.197406 4.341749 0.000000 4.055212 2.574737 6.889135 7.870040 5.494055 9.266595 4.743460 10.347793 3.460652 11.729228 2.186936 3.915996 1.095130 3.437339 2.168878 2.671106 7.447986 6.918272 8.073643 7.583242 5.062188 5.770865 9.288117 9.689407 4.797620 5.540653 10.132001 10.499313 12.102926 11.781366 12.511439 2.519884 5.012764 0.000000 2.414542 4.012592 6.809074 7.727544 5.397080 9.146092 4.736673 10.181151 3.458659 11.582458 3.917980 2.182416 3.439590 1.093605 2.173381 2.757140 6.865451 7.405952 7.406601 7.905498 5.644925 4.921138 9.600804 9.191259 5.566187 4.825603 10.315970 9.934711 11.652812 11.979455 12.339710 5.014569 2.512266 4.331488 0.000000 0.994562 2.374453 9.695486 10.544352 8.175692 12.043267 7.510681 12.996353 6.014270 14.467796 5.685834 5.180420 4.444211 3.772970 3.257352 1.963037 9.951008 10.149878 10.286972 10.473877 8.079118 7.832304 12.412611 12.252924 8.098130 7.848485 12.938601 12.784010 14.676198 14.810066 15.166428 6.606808 5.821292 4.591814 3.379695 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:10,8,6,4,3,5,7,11,12,13,14,9,15,16,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s13s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8512213 0.1174321 0.1165810 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= 9316 NPrTT= 46756 LenC2= 7547 LenP2D= 24196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.652613434010 -694.677230321594 -0.024616887584 -694.894917886788 -0.217687565194 -693.946103968162 0.948813918626 -694.945463058720 -0.999359090558 -695.039151742845 -0.093688684125 -695.040175980295 -0.001024237450 -695.040487329212 -0.000311348917 -695.040515175655 -0.000027846443 -695.040549981392 -0.000034805737 -695.040548053800 0.000001927592 -695.040550418313 -0.000002364513 -695.040550385810 0.000000032502 -695.040550459501 -0.000000073690 -695.040550460842 -0.000000001341 -695.040550460897 -0.000000000055 -695.040550460902 -0.000000000005 -695.040550461 17 6.914020573305e+02 -3.571611258030e+03 1.208266203924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085869. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.54D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.14D+02 2.15D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 5.01D-01 1.45D-01. 107 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 2.72D-04 1.89D-03. 52 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 4.09D-08 2.90D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.35D-12 2.79D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 1.14D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.451 9.169 139.656 22.723 -12.143 114.263 341.422 13.538 284.283 61.150 -47.607 202.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.600S Thu Sep 7 05:15:13 2017 -18.80641 -18.76071 -10.03392 -9.92759 -9.92748 -9.91750 -9.91707 -9.91313 -9.91309 -9.90494 -9.89802 -9.89287 -9.88948 -9.88878 -9.88748 -9.87989 -1.01073 -0.92969 -0.79211 -0.73827 -0.72028 -0.69467 -0.68495 -0.65994 -0.61973 -0.58553 -0.56040 -0.54913 -0.52359 -0.51876 -0.51187 -0.47739 -0.43679 -0.42759 -0.41760 -0.40354 -0.39842 -0.39501 -0.39272 -0.38330 -0.38192 -0.36595 -0.36373 -0.35303 -0.33814 -0.33127 -0.32942 -0.31814 -0.31047 -0.30728 -0.29651 -0.29511 -0.28180 -0.28150 -0.27446 -0.27229 -0.26817 -0.23619 -0.23059 -0.22791 -0.08684 -0.04613 0.00273 0.04229 0.07909 0.08230 0.08797 0.09225 0.09845 0.11025 0.11201 0.13106 0.13624 0.14172 0.14499 0.14788 0.15181 0.15526 0.15663 0.16119 0.16362 0.17558 0.17760 0.18133 0.19022 0.19182 0.19732 0.20289 0.20948 0.21524 0.22149 0.22891 0.23762 0.23929 0.24649 0.25465 0.26080 0.27208 0.27757 0.28399 0.28848 0.29314 0.30406 0.30951 0.31473 0.32418 0.32524 0.33623 0.34216 0.34866 0.35525 0.36434 0.36571 0.37316 0.38434 0.38926 0.39517 0.40335 0.40624 0.41732 0.42380 0.42994 0.43737 0.45053 0.45757 0.46571 0.47576 0.49085 0.50060 0.50235 0.52266 0.52435 0.54561 0.55778 0.59292 0.59808 0.62124 0.64833 0.65903 0.67582 0.68239 0.68806 0.70515 0.72606 0.75930 0.79753 0.81357 0.83232 0.84320 0.85049 0.87097 0.89828 0.92528 0.94150 0.94733 0.97362 0.98146 0.98417 0.99271 1.01213 1.03117 1.03644 1.04784 1.06184 1.08396 1.08769 1.09838 1.10815 1.12518 1.15399 1.16141 1.16370 1.18556 1.19517 1.22481 1.24406 1.28900 1.32108 1.37413 1.40363 1.46517 1.52498 1.58018 1.72490 22.29982 22.46747 22.50160 22.55656 22.56824 22.57966 22.61449 22.64316 22.65715 22.67251 22.67765 22.68759 22.71966 22.77634 41.46334 41.54712 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.442935 -0.255279 -0.361316 -0.376085 -0.389220 -0.352170 -0.572039 -0.356182 0.520355 -0.695556 -0.409777 -0.397347 -0.354404 -0.332615 0.246322 0.108920 0.191927 0.193574 0.191868 0.192867 0.213401 0.211658 0.188649 0.188004 0.210799 0.210526 0.195714 0.195444 0.209737 0.209871 0.216180 0.239166 0.237502 0.268321 0.271679 0.382441 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 O O C C C C C C C C C C C C C C -0.060495 -0.255279 0.024186 0.008650 0.035840 0.024483 -0.150714 0.034977 0.520355 -0.059768 -0.170611 -0.159845 -0.086083 -0.060936 0.246322 0.108920 0.00000 1.05422425e+00 -3.63405041e-01 4.29512869e-01 2.36450897e+02 9.16887721e+00 1.39656051e+02 2.27225865e+01 -1.21433828e+01 1.14262923e+02 -0.0012 -0.0009 -0.0008 3.7833 5.2315 14.1383 15.5083 29.9930 46.4966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3372 29.9007 45.7077 58.2493 73.0918 80.7944 99.2540 121.2418 133.0166 148.3907 183.9249 201.6293 229.2337 246.8692 331.6933 336.7196 352.4286 405.4915 422.6552 451.1588 487.0303 520.7067 579.1835 595.0857 633.3746 690.6744 710.0023 722.1698 732.5770 762.4148 764.0739 816.3685 824.5832 861.3825 867.3146 890.6122 907.9853 984.1563 990.4719 992.6459 996.6056 1000.9328 1022.3059 1027.6504 1038.9743 1073.4362 1075.5356 1081.3468 1117.1568 1128.5036 1150.6133 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