Gaussian 09 GINC-KIMIK2070 CBGUSER 000077509 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7634.inp" -scrdir="/scratch/" chk=000077509.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 000077509 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 3 9 10 11 4 12 13 14 7 15 8 16 6 7 18 8 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 18 40 41 42 1.4916 1.5601 1.5601 1.5647 1.4916 1.5602 1.5601 1.5649 1.3951 1.3917 1.3951 1.3917 1.4152 1.4043 1.4045 1.4044 1.4044 1.086 1.0859 1.0962 1.0955 1.0964 1.0956 1.0962 1.0964 1.0969 1.0963 1.0963 1.0962 1.0956 1.0964 1.0955 1.0962 1.0964 1.0969 1.0963 1.0963 1.3952 1.0863 1.3951 1.0863 1.0882 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 9 9 10 4 4 4 12 12 13 1 1 7 2 2 8 6 6 7 5 5 8 3 3 5 4 4 6 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 3 3 17 4 4 18 6 6 15 5 5 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 11 10 11 11 12 13 14 13 14 14 7 15 15 8 16 16 7 18 18 8 17 17 5 19 19 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 15 41 41 16 42 42 111.25 111.2599 115.3974 107.5595 105.4322 105.4253 111.2503 111.2642 115.3956 107.5541 105.4302 105.4293 119.9728 119.982 120.0451 119.9893 119.9625 120.0482 119.2775 119.2742 121.4483 119.2808 119.2773 121.4419 120.6806 121.8629 117.4565 120.6742 121.8644 117.4614 111.3323 111.9407 110.7886 107.1391 107.884 107.5534 111.9434 111.3328 110.7934 107.1295 107.5559 107.8827 111.0612 111.5387 111.5289 106.9084 106.9238 108.6546 111.3282 111.9447 110.7962 107.1347 107.8798 107.5542 111.9442 111.326 110.7875 107.1391 107.5586 107.883 111.0576 111.5289 111.5324 106.9194 106.9193 108.6587 120.0442 121.5668 118.389 120.0489 121.5668 118.3843 120.6753 120.5706 118.7541 120.6736 120.5725 118.7539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 10 10 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 1 15 15 1 1 7 7 2 2 16 16 2 2 8 8 7 7 18 18 6 6 18 18 6 6 7 7 5 5 17 17 5 5 8 8 3 3 39 39 4 4 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 15 15 15 15 16 16 16 16 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 6 6 6 6 7 7 7 7 18 18 18 18 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 7 15 7 15 7 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 19 5 19 17 39 17 39 6 20 6 20 18 40 18 40 8 17 8 17 3 19 3 19 16 42 16 42 4 20 4 20 15 41 15 41 6 41 6 41 5 42 5 42 -119.9281 60.0048 120.1613 -59.9058 0.1174 -179.9498 178.3649 -61.7417 58.3055 -59.5538 60.3397 -179.6131 52.5799 172.4733 -67.4795 61.762 -178.3548 -58.2935 -60.3133 59.57 179.6313 -172.4516 -52.5684 67.493 179.9675 -60.8856 60.8076 -56.8518 62.2952 -176.0116 56.7792 175.9261 -62.3807 -119.9898 60.0068 120.1033 -59.9002 0.0519 -179.9515 178.363 -61.7494 58.3066 -59.5536 60.334 -179.61 52.5815 172.4691 -67.4749 61.7579 -178.3507 -58.2975 -60.3168 59.5746 179.6278 -172.4525 -52.5611 67.4921 179.9853 -60.8628 60.8312 -56.8362 62.3157 -175.9904 56.7896 175.9415 -62.3645 179.9281 -0.0576 -0.0047 -179.9905 -179.9329 0.0427 0.0 179.9755 179.9964 -0.0004 -0.0001 -179.9969 -179.9965 -0.0045 0.0 179.9921 180.0 -0.0095 0.0095 180.0 0.0095 179.9959 179.9998 -0.0138 -0.0097 179.9924 -180.0 0.0021 -0.0047 179.9922 -179.995 0.002 0.0049 -179.9924 179.9952 -0.0021 -0.0001 179.9973 -179.9765 0.0209 0.0049 -179.9971 -179.9874 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10788 LenP2D= 34674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00230 0.00269 0.00877 0.00877 0.01624 0.01638 0.01981 0.01997 0.02002 0.02088 0.02090 0.02092 0.02093 0.02094 0.02099 0.02165 0.02167 0.02178 0.02178 0.05054 0.05056 0.05067 0.05075 0.05287 0.05346 0.05371 0.05379 0.05380 0.05380 0.05380 0.05520 0.05520 0.05520 0.05551 0.05570 0.05570 0.06399 0.14438 0.14765 0.15094 0.15235 0.15236 0.15826 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16112 0.16588 0.22256 0.22433 0.22855 0.23490 0.24372 0.24776 0.25000 0.25600 0.26177 0.26429 0.26805 0.26806 0.26808 0.30677 0.32173 0.33273 0.34016 0.34030 0.34060 0.34082 0.34086 0.34087 0.34091 0.34093 0.34096 0.34097 0.34101 0.34103 0.34105 0.34175 0.34179 0.34182 0.34185 0.34830 0.35029 0.35067 0.35246 0.35258 0.35289 0.36027 0.38612 0.41228 0.42106 0.43777 0.44081 0.44614 0.45689 0.45786 0.46293 0.46688 0.50014 RFO step: Lambda=-1.41062481D-06. 1 2 0.00115005 0.00000066 0.00000057 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.92220 2.94701 2.94698 2.92850 2.92220 2.94700 2.94699 2.92850 2.64629 2.72360 2.64629 2.72360 2.72915 2.71040 2.70972 2.71040 2.70972 2.06986 2.06986 2.09086 2.08731 2.08877 2.08731 2.09086 2.08877 2.08917 2.08964 2.08965 2.09086 2.08731 2.08877 2.08731 2.09086 2.08877 2.08917 2.08964 2.08964 2.63392 2.07167 2.63391 2.07167 2.07334 2.07334 1.90820 1.90834 1.96277 1.90660 1.88861 1.88856 1.90823 1.90831 1.96278 1.90660 1.88860 1.88857 2.15068 2.07973 2.05277 2.15069 2.07973 2.05277 2.08778 2.05866 2.13674 2.08778 2.05866 2.13674 2.12975 2.09958 2.05386 2.12975 2.09959 2.05385 1.92239 1.95077 1.93355 1.88261 1.89077 1.88179 1.95084 1.92235 1.93357 1.88256 1.88178 1.89077 1.91242 1.94981 1.94979 1.87906 1.87908 1.89097 1.92238 1.95079 1.93355 1.88260 1.89077 1.88179 1.95082 1.92236 1.93356 1.88257 1.88178 1.89077 1.91242 1.94981 1.94979 1.87906 1.87908 1.89097 2.12574 2.08031 2.07713 2.12574 2.08031 2.07714 2.11167 2.07595 2.09556 2.11167 2.07595 2.09557 -2.09772 1.04374 2.09887 -1.04286 0.00055 -3.14117 -3.12367 -1.03115 1.06791 -1.03600 1.05653 -3.12761 1.01640 3.10892 -1.07521 1.03126 3.12374 -1.06784 -1.05632 1.03616 3.12776 -3.10874 -1.01626 1.07534 -3.14159 -1.06074 1.06073 -1.03204 1.04881 -3.11290 1.03189 3.11274 -1.04898 -2.09798 1.04354 2.09861 -1.04305 0.00031 -3.14136 -3.12367 -1.03116 1.06790 -1.03603 1.05649 -3.12764 1.01637 3.10888 -1.07524 1.03120 3.12370 -1.06789 -1.05639 1.03610 3.12770 -3.10881 -1.01631 1.07529 3.14157 -1.06076 1.06070 -1.03203 1.04883 -3.11289 1.03190 3.11275 -1.04897 3.14148 -0.00013 0.00001 3.14159 -3.14151 0.00009 -0.00004 3.14156 3.14153 -0.00008 0.00001 3.14159 -3.14155 0.00005 -0.00003 3.14157 3.14156 -0.00003 -0.00003 3.14156 0.00002 -3.14155 -3.14157 0.00004 0.00001 -3.14158 -3.14158 0.00001 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0.00007 0.00006 -0.00045 -0.00041 0.00009 0.00012 -0.00018 -0.00014 0.00161 0.00150 0.00169 0.00080 0.00069 0.00089 0.00112 0.00101 0.00121 -0.00146 -0.00156 -0.00164 -0.00068 -0.00078 -0.00086 -0.00099 -0.00109 -0.00117 -0.00012 -0.00030 0.00006 -0.00019 -0.00037 -0.00002 0.00000 -0.00018 0.00017 -0.00037 -0.00035 0.00015 0.00018 -0.00011 -0.00008 0.00156 0.00145 0.00164 0.00077 0.00066 0.00086 0.00109 0.00098 0.00117 -0.00145 -0.00155 -0.00164 -0.00068 -0.00078 -0.00087 -0.00099 -0.00109 -0.00118 -0.00004 -0.00021 0.00014 -0.00012 -0.00029 0.00006 0.00007 -0.00011 0.00025 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.92163 2.94673 2.94671 2.92918 2.92163 2.94673 2.94671 2.92918 2.64623 2.72312 2.64623 2.72312 2.72885 2.71049 2.70974 2.71049 2.70974 2.06974 2.06974 2.09075 2.08743 2.08879 2.08743 2.09075 2.08879 2.08910 2.08966 2.08966 2.09075 2.08743 2.08879 2.08743 2.09075 2.08879 2.08910 2.08966 2.08966 2.63416 2.07158 2.63416 2.07158 2.07329 2.07329 1.90779 1.90789 1.96328 1.90659 1.88878 1.88876 1.90781 1.90787 1.96328 1.90659 1.88878 1.88876 2.15061 2.07902 2.05355 2.15061 2.07902 2.05355 2.08785 2.05891 2.13642 2.08785 2.05891 2.13642 2.12918 2.10008 2.05393 2.12918 2.10008 2.05393 1.92248 1.95104 1.93368 1.88233 1.89058 1.88173 1.95109 1.92246 1.93370 1.88229 1.88172 1.89057 1.91251 1.95003 1.95001 1.87876 1.87879 1.89100 1.92248 1.95105 1.93369 1.88232 1.89058 1.88172 1.95108 1.92247 1.93370 1.88230 1.88172 1.89057 1.91251 1.95003 1.95001 1.87877 1.87878 1.89100 2.12534 2.08037 2.07748 2.12534 2.08037 2.07748 2.11154 2.07602 2.09562 2.11154 2.07602 2.09563 -2.09817 1.04333 2.09895 -1.04273 0.00037 -3.14131 -3.12206 -1.02965 1.06960 -1.03520 1.05722 -3.12672 1.01752 3.10993 -1.07400 1.02980 3.12219 -1.06948 -1.05700 1.03538 3.12690 -3.10973 -1.01735 1.07417 3.14148 -1.06104 1.06079 -1.03223 1.04844 -3.11292 1.03189 3.11256 -1.04881 -2.09835 1.04319 2.09877 -1.04288 0.00020 -3.14144 -3.12212 -1.02971 1.06955 -1.03526 1.05715 -3.12678 1.01746 3.10986 -1.07407 1.02975 3.12214 -1.06953 -1.05707 1.03532 3.12684 -3.10980 -1.01740 1.07411 3.14153 -1.06098 1.06084 -1.03215 1.04853 -3.11283 1.03197 3.11264 -1.04872 3.14151 -0.00011 0.00001 3.14158 -3.14153 0.00006 -0.00002 3.14157 3.14155 -0.00006 0.00001 3.14158 -3.14156 0.00003 -0.00002 3.14157 3.14158 -0.00002 -0.00002 3.14157 0.00001 -3.14156 -3.14158 0.00004 0.00000 -3.14158 -3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00003 0.00000 -3.14158 -3.14159 0.00001 0.00002 -3.14158 -3.14157 0.00001 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000056 0.005617 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519124e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 3 9 10 11 4 12 13 14 7 15 8 16 6 7 18 8 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 39 18 40 41 42 1.5464 1.5595 1.5595 1.5497 1.5464 1.5595 1.5595 1.5497 1.4004 1.4413 1.4004 1.4413 1.4442 1.4343 1.4339 1.4343 1.4339 1.0953 1.0953 1.1064 1.1046 1.1053 1.1046 1.1064 1.1053 1.1055 1.1058 1.1058 1.1064 1.1046 1.1053 1.1046 1.1064 1.1053 1.1055 1.1058 1.1058 1.3938 1.0963 1.3938 1.0963 1.0972 1.0972 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 9 9 10 4 4 4 12 12 13 1 1 7 2 2 8 6 6 7 5 5 8 3 3 5 4 4 6 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 3 3 17 4 4 18 6 6 15 5 5 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 11 10 11 11 12 13 14 13 14 14 7 15 15 8 16 16 7 18 18 8 17 17 5 19 19 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 15 41 41 16 42 42 109.3317 109.34 112.4585 109.2402 108.2093 108.2068 109.3334 109.3379 112.4589 109.2401 108.2089 108.2073 123.2249 119.16 117.6152 123.2252 119.1597 117.6151 119.6212 117.9524 122.4263 119.6212 117.9524 122.4264 122.0256 120.2972 117.6772 122.0257 120.2974 117.677 110.1447 111.771 110.784 107.8655 108.3331 107.8187 111.7749 110.1426 110.7854 107.8628 107.8182 108.3329 109.5736 111.716 111.7147 107.6622 107.6636 108.3446 110.1442 111.7718 110.7843 107.8649 108.3332 107.8185 111.774 110.1432 110.785 107.8633 107.8183 108.3329 109.5737 111.7158 111.7149 107.6624 107.6633 108.3445 121.7959 119.1933 119.0108 121.7959 119.193 119.0111 120.9897 118.9433 120.067 120.9898 118.9431 120.0671 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 10 10 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 1 15 15 1 1 7 7 2 2 16 16 2 2 8 8 7 7 18 18 6 6 18 18 6 6 7 7 5 5 17 17 5 5 8 8 3 3 39 39 4 4 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 15 15 15 15 16 16 16 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 6 6 6 6 7 7 7 7 18 18 18 18 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 7 15 7 15 7 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 19 5 19 17 39 17 39 6 20 6 20 18 40 18 40 8 17 8 17 3 19 3 19 16 42 16 42 4 20 4 20 15 41 15 41 6 41 6 41 5 42 5 -120.1905 59.8021 120.2562 -59.7512 0.0315 -179.9759 -178.9731 -59.0803 61.1865 -59.3582 60.5346 -179.1986 58.2352 178.1279 -61.6053 59.0868 178.9774 -61.183 -60.5229 59.3676 179.2073 -178.1178 -58.2273 61.6124 180.0002 -60.7759 60.7753 -59.1313 60.0926 -178.3562 59.1229 178.3468 -60.1019 -120.2055 59.7904 120.2416 -59.7625 0.0175 -179.9866 -178.9733 -59.081 61.1863 -59.3601 60.5321 -179.2005 58.2336 178.1259 -61.6068 59.0837 178.9747 -61.1854 -60.5267 59.3643 179.2042 -178.1214 -58.2304 61.6095 179.9986 -60.7773 60.7738 -59.1308 60.0933 -178.3555 59.1234 178.3475 -60.1014 179.9934 -0.0077 0.0007 179.9996 -179.9953 0.0053 -0.0023 179.9983 179.9965 -0.0045 0.0006 179.9997 -179.9978 0.0026 -0.0017 179.9987 179.9983 -0.0019 -0.0016 179.9981 0.0014 -179.9975 -179.9987 0.0024 0.0006 -179.9993 -179.9994 0.0008 0.0011 -179.998 -179.9987 0.0022 0.0004 -179.9992 -179.9998 0.0005 0.0018 -179.9986 -179.9989 0.0008 0.0011 -179.999 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.987611 0.000000 1.491610 6.517714 0.000000 6.517611 1.491617 5.060410 0.000000 3.796183 4.300100 2.432658 2.808483 0.000000 4.300075 3.796340 2.808465 2.432624 1.415196 0.000000 2.500129 5.704308 1.395148 4.212699 1.404288 2.432813 0.000000 5.704398 2.500287 4.212798 1.395083 2.432954 1.404403 3.712067 0.000000 1.560147 8.770753 2.519095 7.343030 4.762674 5.077473 3.593515 6.437361 0.000000 1.560149 8.773458 2.519246 7.345627 4.764972 5.079099 3.595376 6.439305 2.517304 0.000000 1.564748 8.566046 2.583681 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3.712236 0.000000 2.738689 6.287443 2.173784 4.817830 2.134858 3.402400 1.085963 4.565494 3.869735 3.872082 2.464801 6.901192 6.901353 7.279225 3.409950 4.038490 3.874336 2.648172 0.000000 6.287574 2.738955 4.817886 2.173661 3.402464 2.134939 4.565432 1.085868 6.900792 6.902332 7.278985 3.870461 3.871928 2.465348 4.038577 3.409846 2.648172 3.874336 5.501445 0.000000 2.209089 9.829073 3.472891 8.386634 5.739637 6.136040 4.482981 7.509110 1.096223 2.760242 2.662332 10.460577 10.764867 10.317131 4.085293 8.106005 5.419623 6.863834 4.581327 7.983612 0.000000 2.216167 8.789189 2.815694 7.425491 5.058287 5.067335 4.077094 6.366348 1.095495 2.775530 3.469710 9.487295 9.826344 9.064310 2.831521 7.419493 4.099022 6.352326 4.583462 6.662430 1.763409 0.000000 2.202333 8.512523 2.772272 7.108953 4.618728 5.008795 3.549047 6.301912 1.096370 3.488342 2.781665 8.983333 9.575621 9.034339 3.373103 6.844357 4.471536 5.684703 3.756936 6.814517 1.772539 1.768221 0.000000 2.216253 8.792358 2.816106 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7.682436 5.980835 6.311088 3.605789 8.437239 2.493601 3.753334 3.110949 3.753196 2.493335 3.110880 0.000000 2.211889 8.571889 2.857349 7.048514 4.219374 5.255412 2.871267 6.583337 2.777778 3.503680 1.105791 8.994895 9.244753 9.420185 4.225360 6.288640 5.221965 4.920076 2.297142 7.401891 3.096328 3.810512 2.579610 4.385225 3.763126 3.808812 1.785165 0.000000 2.211872 8.572100 2.857324 7.048727 4.219677 5.255449 2.871646 6.583385 3.503718 2.777777 1.105793 9.245216 8.995090 9.420172 4.225109 6.289059 5.221780 4.920586 2.297949 7.401812 3.763309 4.385206 3.808759 3.810551 3.096242 2.579681 1.785182 1.793110 0.000000 10.046121 2.201054 8.543530 3.500524 6.222906 5.839305 7.623376 4.568176 10.623680 10.925417 10.480790 1.106435 2.777071 2.741451 8.242748 4.105767 7.016603 5.444528 8.089808 4.692500 11.706472 10.576608 10.220997 10.889691 11.981833 10.754724 11.578721 10.099417 10.323744 0.000000 8.891063 2.220327 7.460437 2.792697 5.052465 5.050381 6.375558 4.067930 9.533382 9.878339 9.127831 1.104556 2.810650 3.501001 7.432045 2.788656 6.383048 4.042771 6.674239 4.596824 10.576646 9.647332 9.076035 9.999585 10.889564 9.690430 10.218072 8.668392 8.936433 1.787196 0.000000 8.729212 2.208415 7.262217 2.795204 5.105541 4.697110 6.429789 3.598516 9.139178 9.729896 9.216803 1.105332 3.515368 2.778870 6.954817 3.426072 5.798101 4.534855 6.950714 3.802588 10.221057 9.076068 8.659668 9.689792 10.754180 9.704781 10.291519 8.772951 9.209848 1.793129 1.785778 0.000000 8.891472 2.220349 7.460813 2.792834 5.052709 5.050779 6.375812 4.068306 9.878072 9.534839 9.127934 2.810638 1.104556 3.500993 7.432541 2.788555 6.383558 4.042795 6.674373 4.597271 10.889442 9.999291 9.689459 9.649216 10.577991 9.078007 10.218234 8.935889 8.668852 3.145685 2.626706 3.832981 0.000000 10.046375 2.201035 8.543751 3.500563 6.223019 5.839542 7.623499 4.568405 10.925166 10.624757 10.480793 2.777088 1.106435 2.741372 8.243073 4.105660 7.016943 5.444492 8.089846 4.692819 11.981688 10.889381 10.753957 10.578101 11.707482 10.222413 11.578774 10.323304 10.099628 2.551321 3.145772 3.793131 1.787178 0.000000 8.729697 2.208418 7.262655 2.795287 5.105745 4.697636 6.430003 3.599065 9.730135 9.140549 9.216761 3.515375 1.105332 2.778868 6.955506 3.425775 5.798854 4.534705 6.950724 3.803363 10.754523 9.690167 9.704490 9.078053 10.222371 8.661199 10.291575 9.209329 8.772903 3.793144 3.832969 4.379136 1.785774 1.793126 0.000000 9.885483 2.184428 8.340364 3.522596 6.313230 5.448855 7.719339 4.015054 10.479271 10.479517 10.623697 2.737080 2.736982 1.105539 7.682459 4.743948 6.311111 5.980839 8.437251 3.605816 11.578665 10.217975 10.291397 10.218443 11.578890 10.291721 11.705030 10.473683 10.473695 2.493560 3.753316 3.110954 3.753226 2.493398 3.110862 0.000000 8.571980 2.211888 7.048613 2.857366 5.255462 4.219490 6.583395 2.871395 8.994886 9.244955 9.420252 2.777771 3.503690 1.105792 6.288786 4.225324 4.920241 5.221954 7.401922 2.297378 10.099410 8.668350 8.772877 8.936175 10.323494 9.209558 10.473747 9.249345 9.421447 3.096297 3.810515 2.579617 4.385223 3.763172 3.808798 1.785167 0.000000 8.572062 2.211877 7.048677 2.857326 5.255438 4.219609 6.583370 2.871559 9.245089 8.995175 9.420122 3.503710 2.777789 1.105792 6.288970 4.225164 4.920475 5.221819 7.401824 2.297769 10.323634 8.936269 9.209658 8.669020 10.099713 8.773017 10.473655 9.421330 9.249014 3.763276 4.385209 3.808766 3.810547 3.096299 2.579665 1.785178 1.793109 0.000000 2.757645 7.255277 2.195545 5.907544 3.925947 3.447164 3.423695 4.662219 2.918887 2.918106 4.273842 8.157001 8.157461 7.319080 1.096279 6.170291 2.150957 5.359389 4.346385 4.800742 3.811753 2.288176 3.475310 2.287274 3.811235 3.474071 4.907886 4.714629 4.714221 9.138032 8.426685 7.827092 8.427242 9.138415 7.827902 8.406539 6.957522 6.957766 0.000000 7.255274 2.757637 5.907544 2.195544 3.447166 3.925949 4.662220 3.423694 8.156824 8.157643 7.319059 2.918690 2.918266 4.273838 6.170292 1.096280 5.359390 2.150959 4.800746 4.346385 9.137882 8.426479 7.826777 8.427496 9.138551 7.828204 8.406516 6.957357 6.957877 3.811608 2.287941 3.475019 2.287448 3.811318 3.474358 4.907877 4.714542 4.714308 7.246123 0.000000 4.739887 5.219396 3.469024 4.141296 3.460975 2.186922 3.922446 2.745427 5.077385 5.077096 6.029545 6.224266 6.224781 4.994409 2.163055 4.905150 1.097165 4.648750 5.017521 2.495527 6.103722 4.526397 5.269023 4.526238 6.103535 5.268415 6.901188 6.238345 6.238061 7.088190 6.724664 5.919730 6.725243 7.088606 5.920664 6.049441 4.602458 4.602819 2.475186 5.987046 0.000000 5.219387 4.739885 4.141293 3.469026 2.186921 3.460975 2.745423 3.922446 6.224058 6.224977 4.994382 5.077311 5.077145 6.029553 4.905147 2.163055 4.648749 1.097165 2.495527 5.017521 7.088017 6.724440 5.919357 6.725494 7.088741 5.921016 6.049410 4.602241 4.602972 6.103664 4.526338 5.268887 4.526233 6.103551 5.268559 6.901191 6.238309 6.238123 5.987043 2.475191 5.606801 0.000000 1.2115694 0.1753758 0.1645406 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10740 LenP2D= 34378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.913418142173 -699.065045149587 -0.151627007413 -699.334548847226 -0.269503697639 -699.334101381259 0.000447465967 -699.339465339906 -0.005363958646 -699.340075231823 -0.000609891918 -699.340086092868 -0.000010861044 -699.340088368114 -0.000002275247 -699.339980275827 0.000108092287 -699.339980471648 -0.000000195821 -699.339980475366 -0.000000003718 -699.339980548976 -0.000000073609 -699.339980551144 -0.000000002169 -699.339980551196 -0.000000000052 -699.339980551239 -0.000000000043 -699.339980551232 0.000000000007 -699.339980551 16 6.964480971480e+02 -4.179589929836e+03 1.504980664770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48287235e-05 7.93987061e-05 -8.15332851e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046969403 0.010011217 0.000017027 -0.046967761 -0.010065276 -0.000038922 0.006895906 0.034020892 -0.000052295 -0.006951889 -0.033971056 0.000011912 0.005728239 0.007994286 0.000045792 -0.005831755 -0.008004226 -0.000016993 0.008317726 -0.002289062 0.000004066 -0.008224174 0.002356562 -0.000000046 -0.005228067 -0.002001648 0.000191674 -0.005214581 -0.002046926 -0.000183142 -0.008195247 -0.005283972 -0.000036763 0.005198999 0.002047674 0.000188183 0.005256097 0.001987766 -0.000155250 0.008166684 0.005357823 -0.000015745 -0.020732730 -0.026268259 -0.000018085 0.020716908 0.026289067 -0.000004958 0.019043293 -0.013241668 0.000015920 -0.018971658 0.013197892 -0.000010738 0.004175528 0.003712461 0.000002290 -0.004192766 -0.003779094 0.000004285 0.005563553 0.002226067 0.001893926 -0.001769030 -0.006769520 -0.000078884 -0.002796959 0.002502163 -0.005068443 -0.001768037 -0.006727907 0.000071437 0.005552639 0.002232255 -0.001900998 -0.002784982 0.002484079 0.005074520 0.005214237 -0.003190963 0.000001083 -0.003225337 0.003422405 -0.004778967 -0.003217660 0.003436016 0.004822933 -0.005550669 -0.002218934 0.001895753 0.001769899 0.006701838 -0.000072984 0.002802481 -0.002501531 -0.005071616 0.001765923 0.006752532 0.000076321 -0.005574204 -0.002223412 -0.001893052 0.002773667 -0.002471737 0.005057925 -0.005175437 0.003189427 -0.000006899 0.003222627 -0.003444403 -0.004804203 0.003231055 -0.003436953 0.004822794 0.005807096 -0.003043639 0.000008796 -0.005811535 0.003038754 0.000004978 -0.004517779 -0.004659796 -0.000001649 0.004530297 0.004678809 -0.000000982 0.046969403 0.009755584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.355942864027 -699.355998356109 -0.000055492082 -699.355997925724 0.000000430385 -699.355998602768 -0.000000677044 -699.355998623161 -0.000000020393 -699.355998626023 -0.000000002863 -699.355998626279 -0.000000000255 -699.355998626297 -0.000000000018 -699.355998626 8 6.954483709189e+02 -4.143865497012e+03 1.487715894118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917080 -9.917076 -9.906510 -9.906280 -9.905797 -9.905791 -9.898433 -9.898425 -9.897143 -9.897135 -9.894228 -9.894217 -9.880102 -9.880101 -9.879730 -9.879730 -9.879722 -9.879721 -0.789280 -0.760479 -0.737777 -0.711802 -0.688209 -0.656528 -0.639503 -0.614941 -0.611483 -0.611483 -0.610961 -0.561559 -0.547628 -0.529921 -0.504024 -0.477624 -0.446667 -0.446654 -0.423149 -0.400864 -0.395092 -0.390057 -0.386617 -0.385970 -0.383103 -0.370605 -0.365725 -0.350289 -0.348696 -0.342685 -0.335636 -0.332067 -0.328806 -0.325460 -0.322196 -0.315229 -0.315017 -0.296463 -0.292685 -0.286751 -0.284327 -0.276651 -0.270557 -0.267233 -0.266103 -0.245588 -0.205775 -0.185211 -0.058985 -0.033796 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.123024 0.123024 0.529368 0.529369 0.382603 0.382606 -0.632140 -0.632144 -0.701408 -0.701431 -0.750782 -0.701413 -0.701426 -0.750781 -0.421555 -0.421551 -0.491786 -0.491788 0.256397 0.256396 0.207484 0.216108 0.223721 0.216077 0.207486 0.223728 0.217710 0.217338 0.217362 0.207485 0.216101 0.223722 0.216084 0.207485 0.223726 0.217710 0.217344 0.217357 0.226496 0.226496 0.234198 0.234198 0.00000 -2.00424340e-07 1.12913456e-06 -6.72013275e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0002 0.0002 -98.4367 -103.7917 -115.8389 0.4556 -0.0009 0.0016 7.5858 2.2307 -9.8165 0.4556 -0.0009 0.0016 0.0055 -0.0228 0.1070 0.0021 -0.0071 0.0280 0.0022 -0.0084 0.0265 0.0010 -7692.3757 -961.4271 -486.3990 -13.8443 0.1667 -63.3538 -0.0198 0.2119 -0.0421 -1500.6295 -1461.2024 -264.2454 -0.0022 0.0490 7.9931 0 -699.3559986 9.4E-9 8.66E-5 5.6398275,1.6584899,-7.2983174,0.338698,-0.0006417,0.0012034 C01 [X(C18H24)] -0.0000002 0.0000011 -0.0000672 @ -0.000058455 -0.000136354 -0.000003952 0.000058393 0.000136364 -0.000001508 -0.000145882 -0.000222156 0.000000617 0.000146785 0.000222384 0.000000085 -0.000138835 -0.000234582 0.000000569 0.000138565 0.000235157 -0.000000037 0.000192095 0.000212355 0.000002142 -0.000192134 -0.000213079 0.000001623 -0.000093342 0.000076315 0.000127777 -0.000092836 0.000075213 -0.000122767 0.000031319 0.000111211 -0.000002193 0.000092916 -0.000076235 0.000125895 0.000092483 -0.000074752 -0.000123601 -0.000030290 -0.000110768 -0.000001285 0.000320570 0.000088833 -0.000000477 -0.000321469 -0.000089863 -0.000000306 -0.000127783 -0.000042461 0.000000140 0.000128549 0.000042592 0.000000272 -0.000047399 -0.000031280 -0.000000265 0.000046761 0.000031285 -0.000000410 -0.000023349 -0.000016871 -0.000004403 0.000002497 -0.000064108 -0.000017622 0.000011549 0.000009348 -0.000025571 0.000001098 -0.000064383 0.000016060 -0.000022929 -0.000016388 0.000005451 0.000011345 0.000009319 0.000025104 -0.000014921 0.000024127 0.000000358 0.000020565 0.000028896 -0.000012569 0.000019290 0.000029157 0.000012103 0.000022971 0.000016718 -0.000004892 -0.000002511 0.000064101 -0.000017343 -0.000011626 -0.000009065 -0.000025538 -0.000001500 0.000063765 0.000016504 0.000023217 0.000016217 0.000005171 -0.000011310 -0.000009511 0.000025373 0.000014811 -0.000023869 0.000000265 -0.000019810 -0.000028754 -0.000012468 -0.000019704 -0.000029118 0.000012295 0.000021037 0.000033131 -0.000000345 -0.000020512 -0.000032876 -0.000000188 0.000004835 0.000006992 -0.000000048 -0.000005054 -0.000007008 -0.000000015 216.1925999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000077509 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13337.inp" -scrdir="/scratch/" chk=000077509-Freq.chk nprocshared=8 mem=31GB #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 000077509 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000085 0.003362 0.001119 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.110359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.3451906818 228 528 228 66 66 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.245054 0.000000 1.546360 6.713090 0.000000 6.713089 1.546360 5.189671 0.000000 3.917585 4.436873 2.479590 2.891512 0.000000 4.436873 3.917588 2.891511 2.479591 1.444206 0.000000 2.593308 5.871118 1.400356 4.325526 1.434281 2.488077 0.000000 5.871119 2.593311 4.325526 1.400356 2.488077 1.434282 3.796005 0.000000 1.559491 8.964311 2.533743 7.473111 4.830928 5.148381 3.644154 6.536505 0.000000 1.559474 8.964818 2.533860 7.473611 4.831492 5.148647 3.644733 6.536794 2.542989 0.000000 1.549696 8.784650 2.573654 7.240431 4.349353 5.263761 2.917332 6.653961 2.518725 2.518672 0.000000 8.964408 1.559485 7.473221 2.533764 5.148436 4.831053 6.536567 3.644283 9.546312 9.879859 9.383073 0.000000 8.964703 1.559478 7.473486 2.533829 5.148575 4.831361 6.536712 3.644602 9.879668 9.547450 9.383075 2.542986 0.000000 8.784668 1.549698 7.240448 2.573661 5.263774 4.349371 6.653975 2.917349 9.382998 9.383207 9.547914 2.518716 2.518686 0.000000 2.576890 6.353842 1.441266 4.940675 2.829681 2.461085 2.430908 3.783740 3.087212 3.086914 3.912717 7.231406 7.231802 6.579762 0.000000 6.353838 2.576888 4.940674 1.441268 2.461085 2.829683 3.783738 2.430910 7.231249 7.231963 6.579741 3.087134 3.086970 3.912723 5.103171 0.000000 3.873766 5.106953 2.477267 3.798161 2.466427 1.433923 2.825323 2.513745 4.386231 4.386127 5.050465 6.054775 6.055201 5.212556 1.393808 4.263217 0.000000 5.106948 3.873763 3.798160 2.477268 1.433924 2.466428 2.513744 2.825323 6.054605 6.055372 5.212535 4.386197 4.386136 5.050473 4.263216 1.393806 3.767369 0.000000 2.821744 6.458581 2.169869 4.943996 2.171710 3.465778 1.095324 4.657271 3.932431 3.933211 2.522168 7.001608 7.001642 7.409799 3.436640 4.110443 3.920360 2.722569 0.000000 6.458579 2.821753 4.943992 2.169870 3.465775 2.171707 4.657268 1.095322 7.001580 7.001686 7.409783 3.932616 3.933043 2.522194 4.110441 3.436642 2.722566 3.920359 5.600904 0.000000 2.201066 10.046038 3.500514 8.543437 5.839207 6.222863 4.568081 7.623324 1.106435 2.777068 2.741484 10.623684 10.925247 10.480727 4.105824 8.242616 5.444553 7.016464 4.692357 8.089784 0.000000 2.220322 8.890933 2.792651 7.460292 5.050228 5.052377 4.067784 6.375462 1.104556 2.810663 3.501003 9.533350 9.878120 9.127723 2.788719 7.431858 4.042779 6.382853 4.596640 6.674180 1.787203 0.000000 2.208416 8.729045 2.795174 7.262027 4.696893 5.105453 3.598292 6.429687 1.105332 3.515367 2.778865 9.139114 9.729641 9.216665 3.426202 6.954540 4.534918 5.797797 3.802262 6.950678 1.793128 1.785779 0.000000 2.220357 8.891670 2.792912 7.461017 5.050975 5.052856 4.068484 6.375972 2.810623 1.104555 3.500988 9.878342 9.534926 9.128152 2.788548 7.432777 4.042851 6.383795 4.597468 6.674494 3.145632 2.626701 3.832981 0.000000 2.201024 10.046470 3.500581 8.543851 5.839633 6.223079 4.568488 7.623570 2.777109 1.106435 2.741322 10.925328 10.624742 10.480917 4.105637 8.243192 5.444501 7.017066 4.692923 8.089893 2.551337 3.145834 3.793134 1.787172 0.000000 2.208420 8.729854 2.795313 7.262833 4.697840 5.105824 3.599280 6.430095 3.515383 1.105333 2.778883 9.730364 9.140586 9.216924 3.425639 6.955766 4.534635 5.799144 3.803674 6.950746 3.793162 3.832966 4.379140 1.785773 1.793126 0.000000 2.184426 9.885466 3.522591 8.340348 5.448838 6.313219 4.015038 7.719327 2.737093 2.736963 1.105540 10.479336 10.479393 10.623700 4.743946 7.682436 5.980835 6.311088 3.605789 8.437239 2.493600 3.753333 3.110949 3.753196 2.493335 3.110880 0.000000 2.211888 8.571890 2.857349 7.048515 4.219375 5.255412 2.871267 6.583337 2.777778 3.503680 1.105791 8.994895 9.244754 9.420185 4.225360 6.288640 5.221965 4.920076 2.297142 7.401891 3.096327 3.810511 2.579610 4.385225 3.763127 3.808812 1.785164 0.000000 2.211872 8.572100 2.857324 7.048727 4.219677 5.255449 2.871646 6.583385 3.503718 2.777777 1.105793 9.245216 8.995090 9.420171 4.225110 6.289059 5.221781 4.920586 2.297949 7.401812 3.763309 4.385206 3.808759 3.810552 3.096243 2.579681 1.785183 1.793109 0.000000 10.046121 2.201054 8.543530 3.500524 6.222907 5.839304 7.623375 4.568176 10.623680 10.925417 10.480791 1.106435 2.777071 2.741451 8.242747 4.105767 7.016603 5.444528 8.089809 4.692500 11.706472 10.576608 10.220997 10.889691 11.981833 10.754725 11.578721 10.099417 10.323744 0.000000 8.891063 2.220327 7.460436 2.792697 5.052465 5.050380 6.375557 4.067930 9.533382 9.878339 9.127831 1.104556 2.810650 3.501002 7.432045 2.788656 6.383048 4.042771 6.674239 4.596825 10.576646 9.647332 9.076034 9.999585 10.889565 9.690430 10.218072 8.668392 8.936432 1.787197 0.000000 8.729212 2.208416 7.262217 2.795204 5.105541 4.697110 6.429789 3.598516 9.139178 9.729897 9.216803 1.105332 3.515369 2.778871 6.954817 3.426072 5.798101 4.534855 6.950714 3.802589 10.221056 9.076068 8.659668 9.689793 10.754181 9.704782 10.291519 8.772952 9.209848 1.793129 1.785779 0.000000 8.891472 2.220348 7.460812 2.792834 5.052710 5.050778 6.375811 4.068306 9.878072 9.534839 9.127934 2.810638 1.104555 3.500993 7.432541 2.788555 6.383558 4.042795 6.674373 4.597271 10.889442 9.999291 9.689459 9.649216 10.577991 9.078007 10.218234 8.935890 8.668852 3.145685 2.626706 3.832982 0.000000 10.046375 2.201034 8.543751 3.500562 6.223019 5.839541 7.623499 4.568406 10.925166 10.624757 10.480793 2.777088 1.106434 2.741372 8.243072 4.105660 7.016944 5.444491 8.089845 4.692819 11.981688 10.889380 10.753956 10.578101 11.707482 10.222413 11.578774 10.323304 10.099627 2.551321 3.145772 3.793131 1.787177 0.000000 8.729697 2.208418 7.262655 2.795287 5.105745 4.697635 6.430002 3.599066 9.730135 9.140550 9.216761 3.515375 1.105331 2.778869 6.955505 3.425775 5.798855 4.534705 6.950725 3.803363 10.754523 9.690167 9.704490 9.078053 10.222372 8.661200 10.291576 9.209329 8.772903 3.793143 3.832969 4.379136 1.785773 1.793126 0.000000 9.885483 2.184428 8.340365 3.522597 6.313230 5.448855 7.719339 4.015054 10.479271 10.479517 10.623698 2.737081 2.736983 1.105540 7.682459 4.743948 6.311111 5.980840 8.437252 3.605817 11.578665 10.217976 10.291398 10.218443 11.578891 10.291722 11.705030 10.473684 10.473696 2.493560 3.753317 3.110954 3.753227 2.493398 3.110862 0.000000 8.571981 2.211888 7.048614 2.857367 5.255462 4.219490 6.583395 2.871396 8.994886 9.244955 9.420252 2.777772 3.503690 1.105791 6.288786 4.225325 4.920242 5.221954 7.401923 2.297378 10.099410 8.668350 8.772878 8.936175 10.323494 9.209559 10.473748 9.249345 9.421447 3.096296 3.810516 2.579618 4.385223 3.763172 3.808798 1.785167 0.000000 8.572062 2.211876 7.048677 2.857325 5.255437 4.219609 6.583370 2.871559 9.245089 8.995175 9.420122 3.503711 2.777790 1.105792 6.288970 4.225165 4.920475 5.221819 7.401824 2.297769 10.323633 8.936269 9.209657 8.669020 10.099713 8.773018 10.473655 9.421330 9.249014 3.763276 4.385209 3.808766 3.810547 3.096299 2.579665 1.785178 1.793109 0.000000 2.757646 7.255278 2.195546 5.907544 3.925947 3.447165 3.423695 4.662220 2.918886 2.918106 4.273842 8.157002 8.157462 7.319080 1.096280 6.170291 2.150957 5.359391 4.346386 4.800742 3.811753 2.288175 3.475311 2.287274 3.811235 3.474072 4.907886 4.714629 4.714221 9.138033 8.426685 7.827092 8.427242 9.138416 7.827902 8.406540 6.957523 6.957766 0.000000 7.255274 2.757637 5.907544 2.195545 3.447166 3.925948 4.662219 3.423694 8.156824 8.157643 7.319059 2.918690 2.918266 4.273839 6.170291 1.096280 5.359390 2.150958 4.800746 4.346385 9.137882 8.426478 7.826776 8.427497 9.138551 7.828204 8.406516 6.957357 6.957877 3.811609 2.287941 3.475020 2.287448 3.811318 3.474359 4.907878 4.714543 4.714308 7.246123 0.000000 4.739888 5.219396 3.469024 4.141296 3.460975 2.186923 3.922446 2.745427 5.077385 5.077096 6.029545 6.224266 6.224782 4.994408 2.163054 4.905150 1.097165 4.648751 5.017522 2.495527 6.103722 4.526397 5.269023 4.526238 6.103536 5.268416 6.901188 6.238345 6.238061 7.088190 6.724664 5.919730 6.725243 7.088606 5.920664 6.049441 4.602458 4.602819 2.475187 5.987046 0.000000 5.219387 4.739885 4.141293 3.469026 2.186922 3.460975 2.745423 3.922446 6.224058 6.224978 4.994382 5.077310 5.077145 6.029553 4.905147 2.163054 4.648749 1.097165 2.495527 5.017521 7.088017 6.724440 5.919356 6.725494 7.088742 5.921017 6.049411 4.602242 4.602972 6.103664 4.526337 5.268887 4.526233 6.103550 5.268559 6.901191 6.238310 6.238122 5.987043 2.475191 5.606801 0.000000 C18H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:9,10,11,12,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42CCC3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s4;s6s15;s5s16;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2115692 0.1753758 0.1645406 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= 12246 NPrTT= 61176 LenC2= 10740 LenP2D= 34378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.952634353860 -699.095846735207 -0.143212381347 -699.351158351501 -0.255311616295 -699.349640988142 0.001517363359 -699.355276032324 -0.005635044182 -699.355803073645 -0.000527041321 -699.355812438176 -0.000009364530 -699.355814350399 -0.000001912224 -699.355984944349 -0.000170593950 -699.355985084472 -0.000000140122 -699.355985113836 -0.000000029365 -699.355985161436 -0.000000047599 -699.355985164327 -0.000000002892 -699.355985164357 -0.000000000030 -699.355985164367 -0.000000000010 -699.355985164 15 6.954484634327e+02 -4.143865626351e+03 1.487715987072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957213. IVT= 178162 IEndB= 178162 NGot= 4160749568 MDV= 3819796736 LenX= 3819796736 LenY= 3819744311 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791255. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.92D+02 1.55D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.46D+02 2.31D+00. 126 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.57D-01 8.24D-02. 126 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.17D-04 1.46D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D-08 1.38D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 7.86D-13 7.89D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.45D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.019 10.477 184.389 0.010 0.008 125.434 510.110 35.530 384.933 0.019 0.027 197.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2275.900S Fri Jun 9 17:04:07 2017 -9.91708 -9.91708 -9.90651 -9.90628 -9.90579 -9.90579 -9.89843 -9.89842 -9.89714 -9.89713 -9.89422 -9.89421 -9.88010 -9.88010 -9.87973 -9.87973 -9.87972 -9.87972 -0.78928 -0.76048 -0.73778 -0.71180 -0.68821 -0.65653 -0.63950 -0.61494 -0.61148 -0.61148 -0.61096 -0.56156 -0.54763 -0.52992 -0.50402 -0.47762 -0.44667 -0.44665 -0.42315 -0.40086 -0.39509 -0.39006 -0.38662 -0.38597 -0.38310 -0.37060 -0.36572 -0.35029 -0.34869 -0.34268 -0.33564 -0.33207 -0.32880 -0.32546 -0.32219 -0.31523 -0.31502 -0.29646 -0.29268 -0.28675 -0.28433 -0.27665 -0.27056 -0.26723 -0.26610 -0.24559 -0.20577 -0.18521 -0.05898 -0.03380 -0.00110 0.05165 0.07548 0.07968 0.10194 0.10442 0.11689 0.11769 0.11996 0.12024 0.12346 0.12360 0.13263 0.13300 0.13506 0.14028 0.15398 0.15537 0.16438 0.16640 0.16732 0.16905 0.17871 0.17992 0.18043 0.18073 0.18108 0.19680 0.20484 0.21443 0.21505 0.21929 0.22629 0.23469 0.23858 0.23913 0.24129 0.24142 0.25972 0.26083 0.27391 0.28562 0.28836 0.29016 0.29186 0.29417 0.29823 0.30155 0.30961 0.31542 0.32062 0.32075 0.34629 0.34881 0.35421 0.36064 0.36104 0.36147 0.37990 0.38474 0.38750 0.39168 0.39198 0.39690 0.39885 0.40583 0.40846 0.41011 0.41880 0.43087 0.43169 0.44311 0.46001 0.46274 0.47061 0.47598 0.49064 0.49321 0.49483 0.52302 0.52732 0.54587 0.55317 0.55591 0.56978 0.58457 0.58892 0.59528 0.61326 0.61555 0.65547 0.66666 0.67275 0.68512 0.74132 0.77685 0.79480 0.80624 0.82159 0.83338 0.86421 0.90277 0.91193 0.93806 0.95534 0.95627 0.96468 0.96652 0.97572 0.98689 0.99763 1.05439 1.05895 1.06041 1.07055 1.08764 1.09036 1.09670 1.09757 1.13312 1.14195 1.14275 1.14558 1.15535 1.15708 1.16981 1.17101 1.17117 1.18319 1.23417 1.25484 1.25884 1.26055 1.26436 1.26879 1.30416 1.33265 1.35397 1.44343 1.46161 1.50642 1.51481 22.32586 22.49763 22.55160 22.57664 22.60004 22.62229 22.62839 22.63471 22.63515 22.64136 22.65100 22.70534 22.71860 22.71866 22.77451 22.78096 22.79718 22.82350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.123004 0.123003 0.529387 0.529387 0.382591 0.382593 -0.632132 -0.632136 -0.701396 -0.701419 -0.750777 -0.701401 -0.701414 -0.750776 -0.421554 -0.421551 -0.491779 -0.491780 0.256389 0.256389 0.207483 0.216105 0.223719 0.216074 0.207484 0.223725 0.217711 0.217339 0.217363 0.207483 0.216098 0.223720 0.216082 0.207484 0.223724 0.217710 0.217344 0.217357 0.226488 0.226488 0.234197 0.234197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C C C C C C C C C 0.123004 0.123003 0.529387 0.529387 0.382591 0.382593 -0.375743 -0.375747 -0.054090 -0.054137 -0.098365 -0.054100 -0.054125 -0.098364 -0.195066 -0.195063 -0.257582 -0.257584 0.00000 -8.98799071e-07 -1.19743759e-06 6.68960612e-05 3.08018663e+02 1.04767313e+01 1.84388614e+02 1.02710520e-02 8.47233194e-03 1.25434424e+02 -7.2484 -0.0007 -0.0001 0.0007 5.7416 11.2248 33.3808 48.0102 58.8106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3808 48.0102 58.1819 120.0370 121.0098 183.0382 199.2692 200.8238 209.8197 221.7694 234.7694 253.7274 257.4589 286.8862 305.6074 307.9290 316.3754 329.7785 348.7328 356.7347 381.2199 381.4102 413.9337 444.9465 463.6175 483.7045 489.5926 493.6982 523.4583 550.8769 610.1804 650.6169 686.3697 700.0678 782.0704 793.2452 802.8992 825.1788 833.0905 846.9536 909.0841 909.2264 916.0223 921.5651 922.0319 931.5919 931.7760 941.8355 942.2494 952.2107 971.8705 976.3624 1020.8767 1022.1229 1024.7045 1024.7994 1096.4717 1101.5490 1151.8624 1174.0761 1205.4439 1205.4621 1212.5878 1213.4468 1220.4178 1244.1458 1279.4092 1282.4977 1287.9726 1336.4691 1374.4184 1374.4264 1375.7090 1378.1121 1393.2428 1403.8536 1405.6385 1413.6151 1431.3083 1460.5476 1460.5502 1465.6543 1465.7008 1467.4556 1467.5069 1474.2512 1480.1128 1485.7027 1486.4271 1486.4453 1497.3052 1500.2859 1503.2174 1576.7179 1609.8111 1642.4681 2972.1456 2972.1667 2973.0343 2973.0628 2978.4336 2978.7299 3067.5412 3067.5613 3067.5756 3067.5854 3069.8750 3069.9155 3076.0035 3076.4218 3078.8990 3078.9350 3082.4441 3082.4514 3111.6556 3111.9143 3136.3470 3137.3193 3140.8735 3143.3913 2.7535 3.6927 3.3256 3.7503 3.1942 2.8655 1.5640 3.2568 1.0584 3.1500 1.7347 1.0536 1.0811 2.5496 1.0749 1.0692 2.6501 2.4311 3.1572 2.3637 2.7087 2.5069 3.0856 2.8531 3.7451 2.5672 3.3257 2.6713 6.8809 2.9423 2.7296 6.4332 5.2666 3.2029 4.6215 2.6703 3.1758 1.5820 1.3466 2.6423 3.6436 1.6245 1.8072 1.5660 1.5737 1.6616 1.6655 1.2080 1.2064 3.6822 1.3856 1.3797 1.4090 1.3980 1.3814 1.3808 2.1387 2.0261 1.6779 1.2255 2.9541 2.9547 2.4987 2.6309 1.8752 1.6249 3.0835 2.0976 2.0914 1.6989 1.1855 1.1854 1.2845 1.2501 2.3208 1.2528 1.2681 4.2065 7.6641 1.0509 1.0508 1.0480 1.0480 1.1396 1.0724 1.4682 1.1021 1.2447 1.0506 1.0507 1.0930 1.1795 2.8077 6.8474 5.8401 6.8021 1.0350 1.0350 1.0346 1.0346 1.0357 1.0357 1.1001 1.1001 1.0998 1.0998 1.1003 1.1003 1.0987 1.0985 1.0995 1.0995 1.0989 1.0989 1.0867 1.0861 1.0942 1.0955 1.0911 1.0916 0.0018 0.0050 0.0066 0.0318 0.0276 0.0566 0.0366 0.0774 0.0275 0.0913 0.0563 0.0400 0.0422 0.1236 0.0592 0.0597 0.1563 0.1558 0.2262 0.1772 0.2319 0.2149 0.3115 0.3328 0.4743 0.3539 0.4697 0.3836 1.1109 0.5261 0.5988 1.6045 1.4618 0.9249 1.6654 0.9900 1.2062 0.6347 0.5507 1.1167 1.7741 0.7913 0.8935 0.7836 0.7882 0.8496 0.8520 0.6313 0.6310 1.9671 0.7711 0.7749 0.8652 0.8605 0.8546 0.8544 1.5149 1.4485 1.3116 0.9953 2.5291 2.5297 2.1647 2.2824 1.6455 1.4819 2.9738 2.0328 2.0441 1.7878 1.3194 1.3194 1.4323 1.3989 2.6543 1.4547 1.4762 4.9526 9.2508 1.3208 1.3207 1.3264 1.3265 1.4459 1.3607 1.8801 1.4226 1.6187 1.3676 1.3678 1.4438 1.5642 3.7381 10.0297 8.9170 10.8115 5.3870 5.3870 5.3878 5.3879 5.4135 5.4144 6.0993 6.0993 6.0975 6.0976 6.1096 6.1098 6.1247 6.1256 6.1411 6.1413 6.1517 6.1519 6.1992 6.1971 6.3414 6.3532 6.3418 6.3548 0.0981 0.4622 0.0000 0.3952 0.0000 0.2173 0.9928 0.0002 0.0000 0.0000 0.0359 0.0128 0.0000 0.2479 0.0000 0.1582 0.0000 0.0000 0.2613 0.7043 0.6938 0.0015 0.0000 0.0000 0.8215 14.6008 0.1673 0.0000 0.0000 0.8463 0.0000 1.5803 0.0000 15.7482 0.0000 0.0000 4.6839 0.0000 39.2707 0.0000 30.6643 21.2799 0.0000 24.6371 0.0001 0.0001 4.9833 0.0000 2.6887 0.0000 0.0000 4.9595 0.0000 8.2572 0.0000 0.6432 15.3101 0.0000 23.6228 0.0000 13.7892 0.0095 2.1017 0.0000 61.2028 0.0000 22.1518 0.0000 38.5595 0.7622 0.0073 38.9116 0.0006 50.8824 0.0000 23.1577 0.0000 4.2908 0.0000 0.0045 0.0000 0.0002 0.9583 0.0002 0.5890 0.0000 34.2632 0.0100 0.0028 22.9376 35.9925 0.0000 27.6161 0.0000 39.5113 0.0000 0.2122 59.3377 0.1305 67.4360 83.8336 0.0016 0.0624 4.1079 0.1591 4.5524 0.1162 43.8202 286.2317 0.0019 0.0680 60.8138 0.5512 99.3739 14.2622 0.0005 0.0009 72.4772 17.2174 0.0001 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.06 -0.12 0.11 0.06 0.12 0.11 0.00 0.00 -0.12 0.06 0.12 0.11 -0.06 -0.12 0.11 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.06 -0.10 0.14 -0.09 -0.13 0.21 -0.09 -0.23 0.04 0.09 0.13 0.21 0.06 0.10 0.14 0.09 0.23 0.04 0.00 0.00 -0.10 -0.02 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