Gaussian 09 GINC-KIMIK2065 CBGUSER 000092610 EM64L-G09RevD.01 19-Jun-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,7,8,14,5,9,3,11,4,12,6,10,2,1/E:(3,4)/CRV:1.3,5.3,7.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s12;s14;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25294.inp" -scrdir="/scratch/" chk=000092610.chk nprocshared=4 mem=3GB #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 000092610 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 10 3 4 7 8 5 16 17 6 18 19 9 20 21 9 10 22 23 24 25 26 27 28 11 12 29 30 13 14 31 32 33 34 15 35 36 37 1.2334 1.5458 1.551 1.5424 1.5391 1.5335 1.0974 1.0991 1.5011 1.0982 1.0977 1.5006 1.0964 1.0962 1.3404 1.4652 1.0959 1.0961 1.0944 1.0958 1.0957 1.0958 1.0853 1.5236 1.5378 1.0968 1.0974 1.5316 1.5092 1.098 1.096 1.0954 1.0957 1.338 1.0877 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 9 9 20 4 4 9 2 2 2 22 22 23 2 2 2 25 25 26 5 5 6 1 1 6 10 10 10 12 12 29 11 11 11 13 13 14 12 12 12 32 32 33 12 12 15 14 14 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28 6 11 11 12 29 30 29 30 30 13 14 31 14 31 31 32 33 34 33 34 34 15 35 35 36 37 37 109.1618 110.6198 109.3205 110.4445 109.2149 108.0516 113.1906 110.681 109.0438 109.1658 108.3421 106.1495 113.5513 109.7142 109.3197 107.577 109.858 106.5763 113.599 109.8631 108.7742 108.4705 109.2444 106.6585 123.9188 118.4479 117.63 110.9264 110.9104 112.4706 107.5545 107.5966 107.1566 111.2737 111.1475 111.1419 107.6639 107.6087 107.8321 122.6191 114.6494 122.7122 120.1929 122.7779 117.0022 113.6009 107.5554 110.0424 109.491 107.8474 108.1845 111.4233 109.6538 108.6876 109.3676 107.9241 109.7535 111.5915 110.5123 111.0215 107.8441 107.9675 107.7529 123.9424 117.667 118.3906 120.4142 121.5617 118.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 1 6 6 6 10 10 10 29 29 29 30 30 30 11 11 11 14 14 14 31 31 31 11 11 13 13 31 31 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 21 9 20 21 9 20 21 9 10 9 10 9 10 6 28 6 28 6 28 5 28 5 28 1 11 1 11 12 29 30 12 29 30 13 14 31 13 14 31 13 14 31 32 33 34 32 33 34 32 33 34 15 35 15 35 15 35 36 37 36 37 -56.4997 -179.4207 64.1676 65.2256 -57.6953 -174.1071 -175.9085 61.1706 -55.2412 43.6713 -76.735 166.7288 -78.16 161.4337 44.8975 163.1455 42.7392 -73.797 57.1572 176.6149 -63.4012 178.1242 -62.4181 57.5658 -62.475 56.9826 176.9666 58.7413 178.7244 -61.1682 -60.6346 59.3485 179.4559 179.19 -60.8269 59.2805 40.405 -81.2919 162.3019 164.1607 42.4639 -73.9423 -80.6596 157.6435 41.2374 -16.6103 162.7058 104.996 -75.6879 -139.3718 39.9444 -11.1232 167.3198 111.3459 -70.2112 -132.7585 45.6845 -0.7965 -179.1145 179.8822 1.5642 32.4822 -149.3569 -148.1584 30.0026 -33.2931 88.0473 -154.3178 148.5975 -90.062 27.5728 178.1332 -60.6413 59.3359 57.8808 179.1064 -60.9164 -59.6191 61.6064 -178.4164 60.2452 -59.75 -179.2576 -61.1471 178.8578 59.3501 179.4976 59.5025 -60.0052 119.674 -60.4099 -117.8696 62.0465 0.3497 -179.7342 179.991 -0.0667 0.0755 -179.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8349 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.05D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00237 0.00248 0.00343 0.00358 0.00403 0.00523 0.00575 0.00710 0.01246 0.01421 0.01599 0.01712 0.02875 0.02911 0.02937 0.03233 0.03467 0.03993 0.04062 0.04095 0.04510 0.04738 0.04809 0.04855 0.05280 0.05342 0.05427 0.05451 0.05461 0.05500 0.05507 0.05529 0.05666 0.05800 0.06734 0.08099 0.08284 0.09428 0.09499 0.09698 0.09922 0.11933 0.12561 0.13669 0.15204 0.15531 0.15934 0.15992 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16037 0.16040 0.16058 0.16342 0.16432 0.18096 0.19218 0.21946 0.22327 0.23285 0.24622 0.25106 0.26820 0.26910 0.28269 0.28354 0.28503 0.28778 0.29332 0.30530 0.31135 0.31720 0.31880 0.32900 0.33780 0.33847 0.33889 0.33943 0.33979 0.34003 0.34073 0.34117 0.34124 0.34138 0.34146 0.34147 0.34160 0.34182 0.34191 0.34268 0.34332 0.34883 0.35099 0.35455 0.35514 0.35581 0.39506 0.56088 0.59282 0.85223 RFO step: Lambda=-4.00960911D-08. 1 2 3 0.00190980 0.00000203 0.00000000 0.00000101 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.40229 2.94052 2.93906 2.93410 2.92637 2.91990 2.09331 2.09520 2.87908 2.09734 2.09078 2.85657 2.10104 2.09562 2.58948 2.83093 2.09162 2.09009 2.08767 2.09151 2.09090 2.09141 2.07474 2.90664 2.94357 2.09942 2.08776 2.92675 2.87272 2.08941 2.09316 2.09067 2.08729 2.56254 2.08626 2.07180 2.07238 1.89536 1.93070 1.90792 1.91997 1.90558 1.90412 1.96373 1.91773 1.89243 1.91742 1.90291 1.86686 1.99138 1.91597 1.92714 1.89411 1.89738 1.83065 1.96806 1.92690 1.92722 1.89249 1.91009 1.83398 2.12454 2.02190 2.13637 1.93501 1.92651 1.95389 1.88306 1.88804 1.87476 1.93950 1.93635 1.93816 1.88156 1.88385 1.88204 2.15818 2.02912 2.09584 2.08063 2.08183 2.12000 1.96547 1.86597 1.95113 1.89989 1.91638 1.86068 1.92766 1.92682 1.86991 1.93059 1.91199 1.89555 1.94210 1.93670 1.93358 1.88196 1.87959 1.88765 2.18810 2.01246 2.08262 2.12480 2.11497 2.04336 -1.03661 3.10426 1.06951 1.07203 -1.07029 -3.10503 -3.11408 1.02679 -1.00795 0.79801 -1.33220 2.94102 -1.31724 2.83574 0.82577 2.87695 0.74674 -1.26323 0.96341 3.04901 -1.14673 3.05735 -1.14023 0.94721 -1.13595 0.94966 3.03710 0.96856 3.06169 -1.12866 -1.10256 0.99057 3.08341 3.08187 -1.10819 0.98464 0.75082 -1.36904 2.89366 2.89331 0.77345 -1.24703 -1.34928 2.81405 0.79357 -0.30744 2.86291 1.83473 -1.27811 -2.46659 0.70376 -0.22554 2.92684 1.91373 -1.21708 -2.37793 0.77445 0.00244 3.13286 3.11338 -0.03939 0.01786 3.11811 -3.09476 0.00549 -0.58073 1.50511 -2.74799 2.60223 -1.59511 0.43497 2.83391 -1.30859 0.75254 0.76787 2.90855 -1.31350 -1.26297 0.87772 2.93885 1.05682 -1.03876 -3.13586 -1.08166 3.10594 1.00884 3.11251 1.01693 -1.08017 1.93967 -1.20182 -2.20454 0.93715 -0.10567 3.03602 -3.14144 -0.01142 0.00005 3.13007 0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 0.00003 0.00001 0.00013 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00002 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00013 0.00003 -0.00005 0.00004 0.00004 0.00007 0.00007 0.00000 -0.00005 -0.00003 0.00002 -0.00002 -0.00017 -0.00006 0.00016 -0.00003 0.00003 0.00009 0.00003 0.00017 -0.00010 0.00005 -0.00009 -0.00006 0.00000 0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 0.00006 0.00006 0.00003 0.00002 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0.00035 0.00027 0.00038 0.00038 0.00029 -0.00043 -0.00053 -0.00047 -0.00057 -0.00049 -0.00058 -0.00008 0.00001 0.00002 0.00011 0.00007 -0.00003 0.00005 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00001 -0.00008 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00005 0.00004 0.00005 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00012 0.00005 0.00012 0.00003 -0.00001 -0.00006 -0.00005 -0.00002 0.00005 0.00007 0.00000 -0.00001 -0.00012 0.00004 0.00017 -0.00006 -0.00002 0.00009 0.00006 -0.00008 -0.00001 -0.00003 -0.00003 -0.00009 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00007 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00010 -0.00013 0.00005 0.00009 -0.00021 0.00018 -0.00008 -0.00002 0.00014 -0.00011 0.00001 0.00000 0.00000 -0.00005 0.00010 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00008 -0.00007 -0.00004 -0.00005 -0.00004 -0.00001 -0.00010 -0.00009 -0.00006 0.00036 0.00024 0.00031 0.00048 0.00035 0.00042 0.00040 0.00027 0.00035 0.00047 0.00050 0.00052 0.00039 0.00042 0.00044 0.00049 0.00052 0.00054 -0.00004 -0.00009 -0.00007 0.00000 -0.00005 -0.00003 -0.00016 -0.00021 -0.00019 -0.00018 -0.00027 -0.00022 -0.00025 -0.00034 -0.00028 -0.00018 -0.00026 -0.00021 -0.00028 -0.00041 -0.00032 -0.00044 -0.00028 -0.00041 0.00027 0.00041 0.00040 0.00053 0.00034 0.00047 -0.00005 -0.00019 0.00009 -0.00006 0.00014 0.00018 0.00001 0.00006 0.00147 0.00178 0.00170 0.00143 0.00173 0.00165 -0.00022 -0.00020 -0.00031 -0.00047 -0.00045 -0.00056 -0.00051 -0.00049 -0.00060 -0.00066 -0.00066 -0.00061 -0.00062 -0.00062 -0.00056 -0.00056 -0.00056 -0.00051 -0.00050 -0.00028 -0.00040 -0.00017 -0.00042 -0.00020 0.00025 0.00002 0.00002 -0.00021 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00008 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00004 0.00003 0.00008 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00020 -0.00009 0.00000 0.00016 0.00007 0.00006 0.00001 -0.00004 -0.00007 0.00002 0.00009 -0.00001 -0.00018 -0.00018 0.00021 0.00014 -0.00003 0.00006 0.00012 0.00022 -0.00018 0.00004 -0.00012 -0.00009 -0.00009 0.00012 -0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00006 0.00002 0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00008 -0.00007 0.00019 -0.00012 0.00001 0.00024 -0.00037 0.00007 0.00004 0.00003 0.00010 0.00007 -0.00004 -0.00016 0.00005 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00010 -0.00012 0.00002 0.00000 0.00002 -0.00002 -0.00023 -0.00024 -0.00016 -0.00022 -0.00023 -0.00015 -0.00021 -0.00021 -0.00014 0.00102 0.00110 0.00101 0.00116 0.00124 0.00115 0.00095 0.00103 0.00094 0.00096 0.00094 0.00099 0.00076 0.00073 0.00079 0.00098 0.00095 0.00101 0.00008 0.00005 0.00005 0.00027 0.00025 0.00024 0.00000 -0.00002 -0.00003 -0.00069 -0.00099 -0.00090 -0.00072 -0.00102 -0.00094 -0.00067 -0.00097 -0.00089 -0.00089 -0.00079 -0.00114 -0.00104 -0.00101 -0.00091 0.00094 0.00126 0.00134 0.00166 0.00119 0.00151 -0.00015 -0.00048 -0.00025 -0.00058 0.00089 0.00085 0.00099 0.00095 0.00210 0.00235 0.00233 0.00215 0.00239 0.00237 -0.00077 -0.00086 -0.00087 -0.00112 -0.00121 -0.00122 -0.00122 -0.00131 -0.00131 -0.00022 -0.00022 -0.00025 -0.00026 -0.00026 -0.00030 -0.00018 -0.00018 -0.00021 -0.00093 -0.00080 -0.00087 -0.00074 -0.00091 -0.00078 0.00017 0.00003 0.00004 -0.00010 2.40229 2.94052 2.93910 2.93406 2.92636 2.91991 2.09332 2.09521 2.87909 2.09736 2.09075 2.85650 2.10104 2.09571 2.58950 2.83098 2.09162 2.09009 2.08766 2.09151 2.09091 2.09142 2.07476 2.90669 2.94355 2.09938 2.08779 2.92683 2.87273 2.08941 2.09317 2.09065 2.08729 2.56253 2.08628 2.07180 2.07240 1.89516 1.93061 1.90792 1.92013 1.90565 1.90418 1.96374 1.91769 1.89236 1.91744 1.90299 1.86685 1.99120 1.91579 1.92735 1.89425 1.89735 1.83071 1.96818 1.92713 1.92704 1.89253 1.90997 1.83389 2.12445 2.02202 2.13634 1.93495 1.92649 1.95387 1.88308 1.88806 1.87482 1.93952 1.93636 1.93821 1.88153 1.88383 1.88200 2.15822 2.02915 2.09576 2.08056 2.08201 2.11988 1.96548 1.86620 1.95076 1.89996 1.91642 1.86071 1.92776 1.92689 1.86987 1.93043 1.91205 1.89554 1.94204 1.93671 1.93356 1.88197 1.87960 1.88768 2.18820 2.01234 2.08265 2.12480 2.11499 2.04334 -1.03684 3.10402 1.06935 1.07181 -1.07052 -3.10518 -3.11428 1.02658 -1.00809 0.79903 -1.33110 2.94202 -1.31608 2.83698 0.82692 2.87789 0.74777 -1.26230 0.96437 3.04995 -1.14574 3.05811 -1.13950 0.94800 -1.13497 0.95061 3.03811 0.96864 3.06174 -1.12861 -1.10228 0.99082 3.08365 3.08187 -1.10821 0.98462 0.75013 -1.37003 2.89276 2.89259 0.77243 -1.24797 -1.34995 2.81307 0.79268 -0.30833 2.86212 1.83359 -1.27915 -2.46759 0.70286 -0.22459 2.92810 1.91507 -1.21542 -2.37674 0.77596 0.00229 3.13238 3.11313 -0.03997 0.01875 3.11896 -3.09377 0.00644 -0.57863 1.50746 -2.74567 2.60438 -1.59272 0.43734 2.83313 -1.30946 0.75167 0.76674 2.90734 -1.31472 -1.26419 0.87641 2.93753 1.05660 -1.03898 -3.13611 -1.08193 3.10568 1.00855 3.11233 1.01675 -1.08038 1.93874 -1.20263 -2.20541 0.93641 -0.10658 3.03524 -3.14127 -0.01139 0.00009 3.12997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.007811 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 10 3 4 7 8 5 16 17 6 18 19 9 20 21 9 10 22 23 24 25 26 27 28 11 12 29 30 13 14 31 32 33 34 15 35 36 37 1.2712 1.5561 1.5553 1.5527 1.5486 1.5451 1.1077 1.1087 1.5235 1.1099 1.1064 1.5116 1.1118 1.109 1.3703 1.4981 1.1068 1.106 1.1047 1.1068 1.1065 1.1067 1.0979 1.5381 1.5577 1.111 1.1048 1.5488 1.5202 1.1057 1.1077 1.1063 1.1045 1.356 1.104 1.0963 1.0967 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 9 9 20 4 4 9 2 2 2 22 22 23 2 2 2 25 25 26 5 5 6 1 1 6 10 10 10 12 12 29 11 11 11 13 13 14 12 12 12 32 32 33 12 12 15 14 14 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 6 28 28 6 11 11 12 29 30 29 30 30 13 14 31 14 31 31 32 33 34 33 34 34 15 35 35 36 37 37 108.596 110.621 109.3156 110.0062 109.1815 109.0979 112.5137 109.8778 108.4283 109.86 109.0285 106.9631 114.0978 109.777 110.4173 108.5246 108.712 104.8885 112.7615 110.4033 110.4217 108.4317 109.4401 105.0794 121.7272 115.8463 122.4051 110.868 110.3808 111.9499 107.8914 108.1765 107.4156 111.1252 110.9449 111.0484 107.8057 107.9367 107.8327 123.6546 116.26 120.0826 119.2115 119.2798 121.4669 112.613 106.912 111.7914 108.8556 109.8006 106.609 110.447 110.3988 107.1382 110.6145 109.5492 108.6072 111.274 110.9645 110.7859 107.8281 107.6925 108.1544 125.369 115.3055 119.3255 121.742 121.1787 117.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 1 6 6 6 10 10 10 29 29 29 30 30 30 11 11 11 14 14 14 31 31 31 11 11 13 13 31 31 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 21 9 20 21 9 20 21 9 10 9 10 9 10 6 28 6 28 6 28 5 28 5 28 1 11 1 11 12 29 30 12 29 30 13 14 31 13 14 31 13 14 31 32 33 34 32 33 34 32 33 34 15 35 15 35 15 35 36 37 36 -59.3934 177.8609 61.2787 61.4228 -61.3229 -177.9052 -178.4234 58.8309 -57.7513 45.7227 -76.3292 168.5079 -75.4722 162.4759 47.3131 164.8369 42.785 -72.3779 55.1991 174.6954 -65.7029 175.1733 -65.3304 54.2713 -65.0849 54.4114 174.0131 55.4945 175.422 -64.6675 -63.1718 56.7557 176.6662 176.5779 -63.4946 56.4159 43.0188 -78.4404 165.7946 165.7745 44.3153 -71.4497 -77.3078 161.2329 45.468 -17.6152 164.0324 105.1222 -73.2303 -141.3249 40.3226 -12.9224 167.6956 109.6485 -69.7335 -136.2452 44.3727 0.1399 179.4994 178.3836 -2.2569 1.0233 178.6546 -177.3169 0.3144 -33.2732 86.2364 -157.4483 149.0971 -91.3933 24.922 162.3709 -74.9768 43.1172 43.9955 166.6478 -75.2582 -72.3628 50.2894 168.3834 60.5512 -59.5168 -179.6714 -61.9748 177.9572 57.8025 178.3337 58.2657 -61.889 111.1349 -68.8594 -126.3109 53.6947 -6.0546 173.9511 -179.9914 -0.6543 0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 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5.457263 6.755900 5.958431 6.154128 3.874297 2.685897 0.000000 2.504456 2.200820 3.491217 1.106395 3.946964 2.151008 2.695446 2.880774 3.334500 2.677761 4.182389 4.964462 6.448937 5.048104 4.943119 4.353362 3.803461 1.756966 0.000000 5.513242 2.990913 2.195777 3.638851 1.111821 3.178128 2.908161 4.362394 2.141013 4.491344 5.009119 6.292472 7.291352 6.215626 6.770280 2.439172 3.084868 4.405981 4.398936 0.000000 5.658291 3.526062 2.193859 3.912211 1.108956 3.329850 4.132608 4.712083 2.151894 4.589521 4.983577 6.472476 7.285721 6.791539 7.546599 2.608704 2.431317 4.282387 4.921107 1.762799 0.000000 5.934461 2.204584 2.774191 3.516136 3.382214 4.169892 1.106838 2.820638 4.105077 5.455877 6.544797 7.544242 8.890302 7.193751 7.184432 2.571715 3.783149 4.357430 3.755767 3.009331 4.317317 0.000000 4.817065 2.197764 3.518857 2.836629 4.101466 3.712754 1.106027 2.725075 4.206004 4.662505 5.916951 6.666766 8.139467 6.255230 5.992017 3.794537 4.347341 3.737412 2.542537 3.967761 5.183624 1.789012 0.000000 4.602602 2.216657 2.874231 2.770444 2.790322 2.897813 1.104748 3.505131 2.897078 3.995745 4.938029 5.844871 7.175424 5.427905 5.499224 3.256377 3.878342 3.842912 2.927189 2.418778 3.869654 1.791211 1.781905 0.000000 5.315441 2.204185 2.750784 2.810481 4.199346 4.133070 3.503126 1.106777 4.623085 5.260912 6.657293 7.827211 9.145541 8.144513 8.221796 3.059707 2.481449 2.467245 3.323812 4.850853 4.800071 3.816582 3.771266 4.379719 0.000000 5.061061 2.201657 3.506426 2.754779 4.763578 4.246406 2.807138 1.106457 4.977274 5.209813 6.702246 7.617321 9.077363 7.653984 7.455314 3.800918 3.731415 2.862285 2.667553 5.138295 5.640237 3.238805 2.548610 3.795049 1.788336 0.000000 6.222609 2.203173 2.824993 3.505869 4.267176 4.756365 2.750521 1.106726 5.015006 6.040620 7.394796 8.516906 9.895001 8.537145 8.514001 2.597745 3.145607 3.699955 3.860213 4.522041 4.981503 2.590677 3.010918 3.802778 1.790042 1.788601 0.000000 4.000198 4.004842 3.532118 3.528762 2.226882 2.142733 4.346397 5.477773 1.097903 2.741902 2.658068 4.071272 4.852802 4.408500 5.330638 4.380754 3.862160 4.084127 4.230019 2.622967 2.488220 4.997787 5.120162 3.653754 5.698503 6.058452 6.092281 0.000000 2.893105 5.686361 5.677566 4.437770 4.860818 3.132987 6.286654 6.885754 3.420125 2.143425 1.110966 2.186122 2.656448 3.469335 4.523780 6.734610 5.620768 4.536746 4.769329 5.485451 5.095560 7.220199 6.690780 5.730825 6.868240 7.160300 7.805296 2.981574 0.000000 3.314772 5.236572 5.209513 4.276087 4.108135 2.786016 5.440259 6.657261 2.684196 2.201834 1.104794 2.193810 2.896186 2.697864 3.855082 6.155116 5.486709 4.784236 4.583727 4.406164 4.469787 6.292840 5.909306 4.649124 6.896180 6.972780 7.436566 1.991374 1.776650 0.000000 2.441121 6.477085 7.037053 5.055188 6.449368 4.140883 6.745131 7.535877 4.956666 2.658452 2.159597 1.105668 2.183390 2.146173 2.660961 8.091579 7.165649 5.284822 4.790794 6.874852 7.018838 7.808895 6.741710 6.193821 7.705739 7.433000 8.524178 4.760768 2.585594 3.073397 0.000000 4.930381 7.887532 7.928608 6.772779 6.797307 5.371587 8.009408 9.252417 5.402102 4.311579 2.817513 2.206907 1.107653 2.808799 4.088835 8.878051 8.135160 7.160272 6.869276 7.024602 7.029281 8.890489 8.326659 7.161646 9.454523 9.442960 10.088636 4.599704 2.952774 2.726772 3.112285 0.000000 4.428528 7.967363 8.077476 6.645751 7.171968 5.392967 8.373647 9.159631 5.706775 4.117488 2.803859 2.201991 1.106333 3.489882 4.564900 9.121488 8.070271 6.768113 6.727056 7.643400 7.388435 9.343727 8.631125 7.702933 9.186787 9.293136 10.107673 5.088972 2.452787 3.299977 2.525434 1.789198 0.000000 4.908758 8.563891 8.878615 7.274594 7.950053 6.079532 8.677954 9.792872 6.468580 4.741359 3.519327 2.198378 1.104545 2.766850 3.635965 9.886084 9.057384 7.586875 7.131649 8.225416 8.328152 9.657531 8.785360 7.915196 9.992765 9.793399 10.714474 5.870756 3.702218 3.885528 2.545089 1.786210 1.790388 0.000000 4.328259 6.722622 7.094739 5.800975 6.077068 4.613433 6.391828 8.105403 4.786314 3.770916 2.915969 2.228115 2.796861 1.104002 2.126993 7.938938 7.612335 6.517488 5.634930 6.004859 6.656663 7.247871 6.525346 5.457190 8.590572 8.148566 8.841850 4.268658 3.838824 2.649723 3.110085 2.633888 3.837806 3.081837 0.000000 4.555117 6.948744 7.793796 6.056185 7.163400 5.398941 6.348888 8.075318 5.993774 4.578246 4.453914 3.553745 4.529303 2.145949 1.096348 8.579189 8.409735 6.829793 5.454228 7.019977 8.004579 7.235815 6.060095 5.592450 8.714813 7.798005 8.797158 5.884045 5.478479 4.567257 3.753688 4.801611 5.516235 4.428829 2.473713 0.000000 3.271339 6.579703 7.521759 5.381676 7.093068 4.858921 6.355607 7.543503 5.782130 3.728790 3.821197 2.819904 4.004884 2.140393 1.096659 8.440622 7.927807 5.908584 4.697904 7.232752 7.924102 7.387241 6.015706 5.806315 8.004529 7.183079 8.426732 5.802330 4.683343 4.379560 2.468635 4.670110 4.744928 3.938664 3.112327 1.870607 0.000000 1.1494459 0.2815732 0.2654047 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8286 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.605054883036 -620.752809528699 -0.147754645663 -620.908746847785 -0.155937319086 -618.581451571731 2.327295276054 -620.714510341543 -2.133058769813 -621.002875060884 -0.288364719341 -621.013193944581 -0.010318883697 -621.013683531856 -0.000489587275 -621.013853081334 -0.000169549478 -621.013854974712 -0.000001893378 -621.014118285163 -0.000263310451 -621.014118070388 0.000000214775 -621.014118635525 -0.000000565137 -621.014118729928 -0.000000094402 -621.014118745037 -0.000000015109 -621.014118746938 -0.000000001901 -621.014118747012 -0.000000000074 -621.014118747005 0.000000000006 -621.014118747012 -0.000000000007 -621.014118747 19 6.184968759214e+02 -3.476389839584e+03 1.220423489984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11421980e-01 8.50944115e-01 8.67526298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 0.017512441 -0.031731478 -0.033036177 -0.002100878 -0.002111772 0.000236823 0.001593779 -0.000233994 -0.002129537 -0.007461016 0.001664885 -0.000851078 -0.002109515 -0.000614373 -0.003485040 0.003649052 -0.009270697 0.007590670 0.001662704 0.001723385 -0.000077235 0.000621448 0.001115424 -0.001171082 -0.022188651 0.016571391 0.008979228 -0.003163717 0.021719404 0.017296199 0.006714968 -0.001594097 0.003753389 0.001230566 -0.003179911 0.001490971 0.001707292 0.004806188 -0.001025808 0.000813082 0.007160076 -0.005473991 0.002724026 -0.011755075 -0.000434043 -0.005679826 -0.001055737 0.003986896 -0.001038247 -0.001003296 -0.006582740 -0.001789874 -0.003784991 -0.006196321 0.003595273 -0.004852826 -0.000367889 0.000248103 0.003321612 0.009065129 -0.002149246 0.008453290 -0.000345681 -0.006154550 0.001074625 0.003294675 0.001752548 -0.006348056 0.000245460 0.005382175 0.004628081 0.002053887 -0.001290268 0.001185569 -0.006868652 0.002401169 -0.006531913 0.000710213 -0.005709106 0.000497471 0.004042354 0.008021829 0.003283045 0.000535876 0.002107819 0.008270086 -0.002671337 -0.002760701 0.003384912 0.002935072 -0.000169662 -0.004677999 -0.004613622 -0.001956877 0.001619527 0.006636618 0.001415186 0.007321047 -0.002957253 0.004433710 -0.003095923 0.000721845 -0.003651819 0.004703999 0.009136569 0.000101095 -0.008500810 0.002808727 0.001685688 -0.002161069 -0.007233116 0.033036177 0.007293321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.028129972934 -621.028146657454 -0.000016684519 -621.028145766939 0.000000890514 -621.028146800089 -0.000001033150 -621.028146812941 -0.000000012851 -621.028146820298 -0.000000007357 -621.028146820910 -0.000000000613 -621.028146820922 -0.000000000012 -621.028146820929 -0.000000000006 -621.028146821 9 6.176369822844e+02 -3.443614657916e+03 1.204582700579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 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 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0.89183 -1.74210 1.05373 1.27059 1.08389 -0.04126 -0.01068 -0.16734 0.20649 -1.06733 -1.86397 -1.16060 -0.71027 -0.49894 -0.01237 -0.03492 -0.03398 0.01347 -0.04214 -0.01420 0.00055 -0.00129 -0.00248 0.00784 -0.06429 -0.02679 0.06306 0.03025 0.00604 -0.01559 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|37 H 1S|2S 1.13254 0.85915 0.97473 0.87113 1.33205 1.04232 0.99044 0.43657 0.27690 0.30796 1.17439 0.81406 0.72342 0.48427 0.85537 0.85215 0.85317 -0.02844 -0.02061 -0.06424 1.17431 0.81418 0.72208 0.64626 0.88538 0.86491 0.90312 0.17276 0.07519 0.20444 1.17425 0.81409 0.71972 0.68288 0.86702 0.90783 0.90365 0.08473 0.21111 0.17736 1.17425 0.81419 0.72182 0.66077 0.86052 0.91068 0.90680 0.06057 0.18558 0.18229 1.17443 0.81383 0.75285 0.44075 0.88968 0.87127 0.81269 -0.09632 -0.05010 0.11611 1.17426 0.81427 0.72326 0.71292 0.91890 0.90875 0.87591 0.24389 0.22351 0.16017 1.17427 0.81424 0.72432 0.71989 0.89224 0.90704 0.90117 0.19130 0.21925 0.21407 1.17446 0.81393 0.75069 0.59913 0.91157 0.87153 0.78451 0.09246 0.14805 0.18292 1.17466 0.81371 0.78896 0.39744 0.92624 0.79417 0.72767 0.03708 0.09696 0.13960 1.17428 0.81408 0.72400 0.67676 0.86497 0.88999 0.91865 0.09328 0.17315 0.19568 1.17431 0.81413 0.72571 0.58248 0.83688 0.88824 0.89878 0.02661 0.07481 0.11497 1.17427 0.81432 0.72450 0.70916 0.89215 0.89256 0.91553 0.19586 0.19400 0.22476 1.17452 0.81409 0.76170 0.43469 0.73691 0.93279 0.89317 0.24712 -0.00835 0.05293 1.17446 0.81427 0.75479 0.60111 0.74431 0.92909 0.93454 0.28490 0.11452 0.24791 0.51441 0.27609 0.51397 0.27642 0.50951 0.26236 0.50850 0.24383 0.50803 0.25990 0.50999 0.27089 0.51128 0.28079 0.51086 0.27424 0.51293 0.25426 0.51137 0.27714 0.51054 0.27286 0.51101 0.27726 0.51758 0.27074 0.50613 0.26279 0.51475 0.27720 0.51163 0.23494 0.51093 0.28638 0.51081 0.27371 0.51053 0.25604 0.51533 0.27006 0.51360 0.27668 0.51138 0.25732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.223782 0.356479 -0.462619 -0.542661 -0.477487 0.274806 -0.755842 -0.757794 -0.329249 0.103513 -0.524850 -0.136940 -0.737104 -0.039580 -0.599902 0.209504 0.209602 0.228127 0.247672 0.232072 0.219126 0.207932 0.214898 0.232818 0.211492 0.216594 0.211725 0.211674 0.231081 0.208043 0.253434 0.202687 0.215474 0.233435 0.214612 0.209718 0.231291 0.00000 -6.64760178e-01 1.04896027e+00 6.87280864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6897 2.6662 1.7469 3.6076 -91.1676 -90.8141 -94.3468 2.4719 0.5677 -1.0763 0.9419 1.2954 -2.2373 2.4719 0.5677 -1.0763 -16.3508 6.6172 -27.6980 1.8339 13.2533 -12.3190 0.7063 9.5959 -5.9938 -4.2327 -4800.4921 -881.4186 -571.8606 -92.5947 -113.7331 -124.3838 2.9129 -24.4656 -8.6134 -939.1721 -869.5995 -245.7519 3.0552 -13.0021 -36.2465 0 -621.0281468 5.375E-9 1.683E-5 0.7002633,0.9630783,-1.6633416,1.8377717,0.4220679,-0.8001747 C01 [X(C14H22O1)] -0.6647602 1.0489603 0.6872809 @ -0.000000230 -0.000055360 -0.000032136 0.000001997 -0.000021302 0.000005927 0.000008077 0.000026862 -0.000001243 0.000009090 0.000002020 0.000010844 0.000026850 -0.000057763 -0.000000415 0.000043623 -0.000032297 -0.000033493 -0.000006878 0.000023636 0.000007601 -0.000000759 0.000009514 0.000013145 -0.000053662 0.000039009 0.000003766 -0.000020925 0.000040861 0.000051545 0.000012061 0.000020201 -0.000051627 -0.000002026 0.000000241 -0.000005428 0.000011270 -0.000000888 -0.000004778 0.000009928 -0.000005682 -0.000004638 0.000004642 0.000007064 0.000009826 -0.000000522 -0.000002830 -0.000003266 -0.000003568 -0.000006483 -0.000009771 -0.000017249 -0.000005339 -0.000001187 0.000006487 0.000008912 -0.000002947 0.000005592 0.000021604 0.000002480 -0.000005863 0.000022376 -0.000016931 -0.000002279 0.000009086 0.000000730 0.000001090 0.000001304 0.000003129 -0.000001442 0.000010560 0.000006353 -0.000003491 -0.000005228 -0.000000301 -0.000002023 -0.000003370 0.000004630 -0.000007370 -0.000003453 0.000002524 0.000006152 -0.000006195 0.000009422 0.000000399 -0.000004658 0.000020348 -0.000006182 -0.000013817 0.000012553 -0.000004872 -0.000005630 0.000000676 0.000002078 0.000004458 -0.000005802 0.000000937 -0.000008131 -0.000004260 -0.000000936 -0.000009001 -0.000000437 -0.000000805 0.000009141 0.000000098 -0.000004483 -0.000000847 0.000007828 -0.000004706 -0.000008576 0.000005237 184.14919999999995 AuxInfo=1/0/N:15,13,7,8,14,5,9,3,11,4,12,6,10,2,1/E:(3,4)/CRV:1.3,5.3,7.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s12;s14;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000092610 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,7,8,14,5,9,3,11,4,12,6,10,2,1/E:(3,4)/CRV:1.3,5.3,7.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s12;s14;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25976.inp" -scrdir="/scratch/" chk=000092610-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092610 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000050 0.070259 0.028431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.3668433559 194 448 194 57 57 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,7,8,14,5,9,3,11,4,12,6,10,2,1/E:(3,4)/CRV:1.3,5.3,7.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s12;s14;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314108 0.000000 5.080548 1.556054 0.000000 2.795027 1.555284 2.526604 0.000000 4.932029 2.578764 1.545142 3.009447 0.000000 2.391456 2.583610 2.897119 1.523543 2.541376 0.000000 4.842917 1.552660 2.556136 2.545976 3.070048 3.221956 0.000000 5.186595 1.548566 2.532479 2.529748 3.926658 3.900689 2.526296 0.000000 3.643169 2.917085 2.545550 2.528762 1.511631 1.370296 3.410777 4.380082 0.000000 1.271237 3.926733 4.384266 2.560354 3.928063 1.498065 4.423678 5.089966 2.514378 0.000000 2.427856 5.218562 5.391882 3.998770 4.548000 2.648710 5.584400 6.502062 3.039284 1.538128 0.000000 2.870885 6.373636 6.765966 5.083732 5.962485 3.920991 6.538676 7.597413 4.462966 2.575778 1.557669 0.000000 4.273770 7.722445 7.923685 6.460742 6.961933 5.182078 7.929111 8.985253 5.485259 3.909773 2.551579 1.548767 0.000000 3.480668 6.437409 6.972941 5.336405 6.139971 4.275148 6.236461 7.711908 4.753834 3.189700 2.527442 1.520176 2.523387 0.000000 3.645628 6.569662 7.371947 5.494168 6.750888 4.755943 6.210815 7.698140 5.453272 3.730093 3.553842 2.556607 3.653383 1.356038 0.000000 6.138649 2.195573 1.107733 3.496518 2.185744 3.954874 2.809287 2.760917 3.482161 5.451027 6.425440 7.784908 8.934456 7.892097 8.251348 0.000000 5.150247 2.177467 1.108734 2.749765 2.175743 3.161136 3.506037 2.729846 2.933775 4.531906 5.540201 6.979015 8.067262 7.406967 7.868783 1.781298 0.000000 2.928178 2.195185 2.903148 1.109866 3.581605 2.151149 3.490981 2.634304 3.138320 2.916082 4.343263 5.457263 6.755900 5.958430 6.154128 3.874297 2.685897 0.000000 2.504455 2.200820 3.491217 1.106396 3.946964 2.151009 2.695447 2.880774 3.334500 2.677761 4.182390 4.964462 6.448937 5.048104 4.943119 4.353362 3.803461 1.756966 0.000000 5.513242 2.990913 2.195777 3.638851 1.111821 3.178128 2.908161 4.362395 2.141012 4.491343 5.009119 6.292471 7.291351 6.215626 6.770279 2.439172 3.084868 4.405981 4.398936 0.000000 5.658291 3.526062 2.193859 3.912211 1.108956 3.329850 4.132608 4.712083 2.151895 4.589522 4.983577 6.472477 7.285721 6.791538 7.546598 2.608703 2.431317 4.282387 4.921108 1.762798 0.000000 5.934461 2.204584 2.774191 3.516136 3.382215 4.169892 1.106837 2.820638 4.105077 5.455877 6.544797 7.544243 8.890302 7.193751 7.184431 2.571715 3.783149 4.357430 3.755768 3.009331 4.317317 0.000000 4.817065 2.197763 3.518857 2.836629 4.101466 3.712754 1.106027 2.725076 4.206004 4.662504 5.916950 6.666766 8.139466 6.255230 5.992016 3.794537 4.347341 3.737412 2.542536 3.967761 5.183623 1.789012 0.000000 4.602601 2.216657 2.874231 2.770444 2.790322 2.897813 1.104749 3.505131 2.897077 3.995744 4.938029 5.844871 7.175424 5.427905 5.499223 3.256377 3.878343 3.842912 2.927189 2.418779 3.869654 1.791211 1.781905 0.000000 5.315440 2.204185 2.750784 2.810481 4.199346 4.133070 3.503126 1.106777 4.623085 5.260911 6.657293 7.827211 9.145540 8.144512 8.221795 3.059708 2.481449 2.467245 3.323812 4.850853 4.800071 3.816582 3.771266 4.379719 0.000000 5.061061 2.201657 3.506426 2.754780 4.763577 4.246406 2.807138 1.106456 4.977274 5.209812 6.702246 7.617321 9.077363 7.653984 7.455314 3.800918 3.731415 2.862285 2.667553 5.138295 5.640237 3.238805 2.548610 3.795049 1.788335 0.000000 6.222609 2.203173 2.824994 3.505870 4.267176 4.756366 2.750521 1.106726 5.015007 6.040620 7.394797 8.516907 9.895001 8.537145 8.514001 2.597745 3.145608 3.699956 3.860213 4.522041 4.981503 2.590677 3.010918 3.802779 1.790043 1.788601 0.000000 4.000198 4.004843 3.532118 3.528762 2.226882 2.142733 4.346397 5.477774 1.097903 2.741902 2.658067 4.071272 4.852802 4.408499 5.330637 4.380754 3.862160 4.084127 4.230020 2.622967 2.488220 4.997787 5.120162 3.653755 5.698503 6.058452 6.092282 0.000000 2.893105 5.686361 5.677565 4.437769 4.860817 3.132986 6.286654 6.885754 3.420124 2.143425 1.110965 2.186122 2.656448 3.469334 4.523780 6.734609 5.620768 4.536746 4.769328 5.485450 5.095559 7.220199 6.690780 5.730824 6.868239 7.160299 7.805296 2.981573 0.000000 3.314772 5.236572 5.209512 4.276086 4.108135 2.786015 5.440259 6.657261 2.684195 2.201834 1.104793 2.193811 2.896187 2.697864 3.855082 6.155115 5.486709 4.784236 4.583727 4.406164 4.469786 6.292839 5.909305 4.649123 6.896179 6.972779 7.436567 1.991373 1.776650 0.000000 2.441122 6.477086 7.037053 5.055188 6.449368 4.140883 6.745132 7.535877 4.956666 2.658452 2.159597 1.105668 2.183389 2.146172 2.660960 8.091579 7.165649 5.284823 4.790795 6.874852 7.018838 7.808895 6.741710 6.193821 7.705739 7.433001 8.524179 4.760768 2.585594 3.073398 0.000000 4.930380 7.887532 7.928607 6.772778 6.797306 5.371586 8.009408 9.252417 5.402101 4.311579 2.817512 2.206906 1.107653 2.808799 4.088835 8.878050 8.135160 7.160271 6.869276 7.024602 7.029280 8.890488 8.326658 7.161646 9.454522 9.442959 10.088636 4.599703 2.952773 2.726772 3.112284 0.000000 4.428528 7.967363 8.077475 6.645750 7.171967 5.392966 8.373647 9.159631 5.706775 4.117488 2.803858 2.201990 1.106332 3.489882 4.564900 9.121487 8.070271 6.768112 6.727056 7.643399 7.388435 9.343727 8.631124 7.702932 9.186787 9.293135 10.107673 5.088971 2.452787 3.299977 2.525434 1.789198 0.000000 4.908759 8.563891 8.878614 7.274593 7.950053 6.079531 8.677955 9.792873 6.468580 4.741359 3.519327 2.198378 1.104545 2.766850 3.635965 9.886084 9.057385 7.586875 7.131649 8.225416 8.328152 9.657531 8.785360 7.915196 9.992765 9.793399 10.714474 5.870755 3.702218 3.885529 2.545088 1.786211 1.790388 0.000000 4.328259 6.722622 7.094739 5.800974 6.077068 4.613433 6.391828 8.105403 4.786314 3.770915 2.915968 2.228115 2.796861 1.104002 2.126992 7.938938 7.612335 6.517487 5.634930 6.004858 6.656664 7.247871 6.525345 5.457189 8.590572 8.148566 8.841851 4.268658 3.838824 2.649724 3.110084 2.633888 3.837806 3.081837 0.000000 4.555117 6.948744 7.793796 6.056185 7.163400 5.398940 6.348888 8.075318 5.993774 4.578246 4.453914 3.553746 4.529303 2.145950 1.096348 8.579188 8.409735 6.829792 5.454227 7.019977 8.004579 7.235814 6.060094 5.592449 8.714812 7.798005 8.797158 5.884045 5.478478 4.567257 3.753688 4.801611 5.516235 4.428830 2.473712 0.000000 3.271339 6.579703 7.521759 5.381676 7.093068 4.858920 6.355608 7.543503 5.782130 3.728789 3.821198 2.819904 4.004884 2.140393 1.096658 8.440622 7.927807 5.908583 4.697904 7.232752 7.924102 7.387241 6.015705 5.806315 8.004528 7.183078 8.426733 5.802329 4.683343 4.379560 2.468635 4.670110 4.744928 3.938664 3.112326 1.870606 0.000000 C14H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,7,8,14,5,9,3,11,4,12,6,10,2,1/E:(3,4)/CRV:1.3,5.3,7.3,12.3,13.3,15.1/rA:37O1CCCCC3CCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s12;s14;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1494459 0.2815732 0.2654047 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= 9045 NPrTT= 44932 LenC2= 8286 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.637585508839 -620.678940573141 -0.041355064302 -620.894751574713 -0.215811001573 -618.306473496787 2.588278077927 -620.699246080461 -2.392772583674 -621.015757549832 -0.316511469371 -621.026491417785 -0.010733867953 -621.027710113649 -0.001218695864 -621.027970346329 -0.000260232680 -621.027974547441 -0.000004201112 -621.028173764253 -0.000199216812 -621.028172653991 0.000001110262 -621.028174367299 -0.000001713308 -621.028174333362 0.000000033937 -621.028174427878 -0.000000094516 -621.028174430103 -0.000000002225 -621.028174430159 -0.000000000056 -621.028174430193 -0.000000000034 -621.028174430188 0.000000000005 -621.028174430 19 6.176368421645e+02 -3.443614594176e+03 1.204582734225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616168. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.58D+02 7.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.94D+01 2.58D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.43D-01 4.05D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.48D-05 8.16D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.66D-09 3.25D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.01D-13 4.58D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 1.77D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.051 -3.186 155.246 -6.895 7.920 127.078 231.032 -25.747 313.998 -26.553 52.780 237.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.300S 2017-06-19T22:29:33.000+02:00 -18.74296 -9.97812 -9.91872 -9.91402 -9.91054 -9.90742 -9.90203 -9.90125 -9.89624 -9.89373 -9.88812 -9.88293 -9.88231 -9.87881 -9.87774 -0.93672 -0.77140 -0.73665 -0.71266 -0.68414 -0.66347 -0.63447 -0.61329 -0.60808 -0.57213 -0.54440 -0.52863 -0.48869 -0.47123 -0.45111 -0.43429 -0.40783 -0.40613 -0.40196 -0.39327 -0.38401 -0.38190 -0.37270 -0.36332 -0.35646 -0.34802 -0.33881 -0.33011 -0.32702 -0.32375 -0.31664 -0.31111 -0.30615 -0.30150 -0.28589 -0.27795 -0.27426 -0.26793 -0.26519 -0.22476 -0.21767 -0.19247 -0.08531 -0.01589 0.02053 0.07293 0.08633 0.09513 0.10282 0.11095 0.11723 0.11982 0.12355 0.12719 0.13253 0.13456 0.14565 0.14598 0.15077 0.15808 0.15987 0.16576 0.16969 0.17615 0.17930 0.18386 0.18613 0.19043 0.19141 0.19864 0.20319 0.22003 0.22207 0.22598 0.23419 0.24296 0.24725 0.25072 0.26079 0.26550 0.27049 0.28052 0.28275 0.29622 0.30144 0.31042 0.31735 0.32147 0.32743 0.33489 0.33739 0.35031 0.35104 0.35873 0.36823 0.37778 0.38814 0.40019 0.40104 0.41278 0.42468 0.42575 0.43298 0.44602 0.45461 0.47213 0.48081 0.49376 0.50612 0.51214 0.51794 0.53127 0.54530 0.56012 0.56176 0.57664 0.58556 0.60540 0.61350 0.63426 0.65242 0.67180 0.70701 0.75804 0.80257 0.80838 0.83219 0.83691 0.85930 0.87600 0.92455 0.93472 0.95714 0.96693 0.97875 0.99194 1.00015 1.01128 1.01318 1.03859 1.05664 1.07835 1.08006 1.09047 1.10561 1.12064 1.13001 1.14056 1.15220 1.17306 1.18414 1.19448 1.19903 1.23407 1.26928 1.27185 1.29141 1.30288 1.34558 1.36633 1.43776 1.46927 1.48970 1.70311 22.38041 22.44336 22.53070 22.56561 22.59307 22.63272 22.64081 22.65405 22.66178 22.68620 22.69066 22.70451 22.71167 22.74385 41.56519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.223797 0.356142 -0.462530 -0.542426 -0.477456 0.274799 -0.755842 -0.757728 -0.329285 0.103530 -0.525013 -0.136772 -0.737151 -0.039637 -0.599865 0.209505 0.209618 0.228103 0.247651 0.232064 0.219112 0.207948 0.214909 0.232830 0.211487 0.216597 0.211725 0.211680 0.231122 0.208069 0.253409 0.202686 0.215475 0.233437 0.214609 0.209723 0.231273 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 O C C C C C C C C C C C C C C -0.223797 0.356142 -0.043407 -0.066673 -0.026281 0.274799 -0.100156 -0.117918 -0.117605 0.103530 -0.085822 0.116637 -0.085554 0.174972 -0.158869 0.00000 -5.92874361e-01 1.09362440e+00 6.83468092e-01 1.70050852e+02 -3.18604601e+00 1.55246113e+02 -6.89507753e+00 7.92031550e+00 1.27078067e+02 -11.5015 -0.0006 0.0006 0.0006 3.4512 7.9284 17.8540 28.4826 63.7963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7559 27.2292 63.6492 74.9996 79.2473 124.6220 167.4526 197.0938 209.7354 227.6609 234.0179 240.2268 257.8807 280.4903 307.5060 319.6918 327.1801 331.0098 387.4105 404.8605 417.3502 449.8894 484.8599 505.6957 550.9911 588.0767 671.0097 703.4423 727.7220 788.1260 812.6054 852.0498 870.2961 884.0839 889.2646 910.3963 935.4976 936.3012 944.3510 948.5746 967.5191 980.2300 995.1059 999.8635 1004.7033 1025.7959 1074.2486 1081.0382 1106.6595 1129.0996 1143.6036 1151.3118 1169.0900 1209.0939 1217.7819 1225.5879 1267.1731 1272.1771 1279.7747 1284.4309 1307.1422 1318.4319 1325.7196 1341.0075 1346.2500 1374.9862 1377.2018 1387.4311 1395.5396 1426.1523 1435.8135 1444.3650 1448.4782 1457.2705 1468.4667 1473.3188 1473.4609 1479.6738 1481.1865 1491.5377 1559.7126 1645.4747 1656.0565 2949.6903 2963.8957 2967.2481 2968.9898 2969.1202 2969.3286 2975.6683 3001.1753 3020.1043 3030.6150 3034.9693 3045.2995 3051.9527 3060.1009 3061.4174 3064.6488 3066.4181 3072.7350 3078.6131 3091.2420 3116.5149 3195.9331 3.8294 3.6238 3.2089 3.4305 2.7394 3.2959 2.5703 1.6218 1.7026 2.3343 1.2051 1.3476 1.5464 1.8880 2.0455 2.2531 2.4270 2.4961 2.5554 1.9375 2.5493 3.5025 3.4382 3.2695 3.7149 2.3429 2.0997 3.0527 2.1192 2.3105 2.0239 1.7024 2.1759 2.6413 1.9099 1.9606 1.4871 1.7110 1.3387 1.7125 2.0810 1.3380 1.7702 1.1389 1.6459 1.6709 2.8686 1.5926 1.7594 1.5498 1.7202 1.5688 1.6099 1.6614 2.0807 1.6928 1.7014 1.7442 1.6656 1.2752 1.5237 1.3559 1.4505 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