Gaussian 09 GINC-KIMIK2026 CBGUSER 000102928 EM64L-G09RevD.01 30-Jul-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 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31047.inp" -scrdir="/scratch/" chk=000102928.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 4 9 7 16 19 5 6 20 7 21 22 10 11 8 9 12 13 14 23 15 24 17 25 18 26 16 27 16 28 18 29 30 31 32 33 1.4361 1.3711 1.2253 1.3611 1.4268 1.5274 1.5142 1.1002 1.5066 1.0957 1.0958 1.3947 1.3944 1.4776 1.398 1.397 1.3955 1.3948 1.0866 1.3949 1.0866 1.3954 1.0863 1.3952 1.0867 1.3949 1.0866 1.3949 1.0846 1.3954 1.0862 1.0862 1.0952 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 1 1 1 5 5 6 4 4 4 7 7 21 4 4 10 2 2 5 7 7 9 1 1 8 6 6 14 6 6 15 8 8 17 9 9 18 10 10 16 11 11 16 3 3 14 12 12 18 13 13 17 3 3 3 31 31 32 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 19 5 6 20 6 20 20 7 21 22 21 22 22 10 11 11 5 8 8 9 12 12 8 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 14 15 15 18 29 29 17 30 30 31 32 33 32 33 33 112.9121 117.0693 111.0246 108.4312 107.6311 111.1327 109.6428 108.8847 109.0527 110.3706 112.7427 108.8821 106.7836 108.8851 120.0095 119.9516 120.0388 122.508 121.4654 115.949 119.1358 120.4892 120.3431 123.4479 116.729 119.8087 119.9817 120.8819 119.1365 119.979 121.0943 118.9227 119.5735 121.3731 119.0503 119.9235 120.5083 119.5651 119.9982 119.6734 120.3283 120.005 116.1767 123.8181 119.9694 120.0334 119.9972 120.1911 119.9182 119.8884 120.1394 119.9386 119.9219 111.5577 107.1716 111.5543 106.9732 112.2652 106.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 19 19 16 16 16 1 1 1 6 6 6 20 20 20 1 1 5 5 20 20 4 4 21 21 22 22 4 4 11 11 4 4 10 10 2 2 5 5 7 7 12 12 7 7 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 9 9 16 16 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 18 18 18 18 5 6 20 8 13 14 15 31 32 33 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 2 8 2 8 2 8 14 23 14 23 15 24 15 24 9 12 9 12 1 13 1 13 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 18 29 18 29 17 30 17 30 3 15 3 15 3 14 3 14 13 30 13 30 56.1071 178.4658 -63.8952 -25.2609 156.1238 -179.9959 -0.0289 -63.1717 -179.9542 63.2754 -58.9394 -178.5071 59.4861 -179.7166 60.7157 -61.2911 59.8589 -59.7089 178.2844 116.7064 -63.3257 -121.0008 58.9672 -0.1291 179.8388 -151.5727 31.589 -31.0866 152.0752 86.3301 -90.5082 179.9763 -0.0229 0.0084 -179.9907 -179.9663 0.761 0.0016 -179.2711 -179.3806 -1.43 -2.5065 175.444 -2.2492 176.3255 179.7972 -1.6281 -177.2799 2.0741 0.6458 179.9999 -179.7803 -0.4239 1.5512 -179.0924 -0.0071 179.9835 179.992 -0.0173 -0.0128 -179.8383 179.2757 -0.5499 0.4107 179.8576 -178.9584 0.4885 -0.5025 179.4771 -179.8651 0.1146 179.963 -0.004 -0.0276 -179.9946 -179.953 0.014 -0.1414 179.8256 -0.4832 179.5372 -179.9302 0.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8773 LenP2D= 28717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00542 0.01027 0.01332 0.01503 0.01726 0.01778 0.02112 0.02136 0.02138 0.02142 0.02146 0.02150 0.02151 0.02152 0.02154 0.02157 0.02157 0.02159 0.02165 0.02170 0.02174 0.02211 0.03074 0.04278 0.04348 0.05098 0.05937 0.08624 0.09312 0.09897 0.10573 0.10705 0.14495 0.15414 0.15846 0.15979 0.15998 0.16000 0.16002 0.16002 0.16009 0.16055 0.16150 0.16305 0.18901 0.21083 0.21925 0.21992 0.22329 0.22701 0.23226 0.23858 0.24119 0.24767 0.24963 0.25506 0.27340 0.28787 0.29844 0.30962 0.32475 0.33579 0.34095 0.34159 0.34214 0.34229 0.34291 0.34814 0.35201 0.35205 0.35227 0.35234 0.35256 0.35306 0.35477 0.35970 0.39731 0.40717 0.42168 0.42266 0.43305 0.45060 0.45438 0.46167 0.46219 0.46367 0.46440 0.46921 0.47706 0.50165 0.54929 0.90747 RFO step: Lambda=-4.01230386D-08. 1 2 0.00043096 0.00000018 0.00000027 0.00000024 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 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 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 2.84045 2.64408 2.39200 2.64964 2.76865 2.91686 2.85811 2.09849 2.89423 2.08484 2.09607 2.68024 2.67240 2.80729 2.69896 2.68718 2.67403 2.65751 2.07300 2.66768 2.06996 2.65332 2.07018 2.66027 2.06740 2.67875 2.06729 2.68043 2.06735 2.68729 2.06835 2.07070 2.09272 2.07813 2.09276 2.01299 2.05289 1.91139 1.87607 1.85968 1.98437 1.90493 1.92314 1.94843 1.92870 1.90470 1.91162 1.89573 1.87279 2.09831 2.11234 2.07179 2.12760 2.15077 2.00385 2.10047 2.10542 2.07506 2.14569 2.03429 2.10320 2.11148 2.09125 2.08046 2.11363 2.08284 2.08630 2.10922 2.04952 2.12430 2.08487 2.07466 2.12353 2.08985 2.12200 2.07130 2.08470 2.08509 2.11339 2.01246 2.17592 2.09479 2.08469 2.10223 2.09625 2.10897 2.08204 2.09213 1.94306 1.83430 1.94323 1.91450 1.91303 1.91425 0.85607 3.01972 -1.20210 -0.32038 2.82653 -3.13813 -0.00293 -1.06549 -3.13697 1.07495 -0.99945 -3.13155 1.09624 -3.09821 1.05288 -1.00252 1.03027 -1.10184 3.12596 2.38636 -0.79729 -1.77824 1.32128 0.36651 -2.81715 -2.57215 0.61540 -0.43026 2.75729 1.61008 -1.48556 3.08650 -0.05548 -0.01399 3.12721 -3.09703 0.07550 0.00313 -3.10753 3.11711 -0.09705 -0.07112 2.99790 -0.09531 3.04076 3.11760 -0.02952 -3.05310 0.07035 0.01696 3.14042 -3.12706 -0.00248 0.01972 -3.13889 0.01148 -3.13960 -3.12972 0.00238 0.01004 -3.12780 3.12064 -0.01721 0.00515 3.13904 -3.11751 0.01638 0.00292 3.13428 -3.12117 0.01020 3.13751 0.00199 0.00514 -3.13038 3.13566 -0.01260 -0.00974 3.12517 -0.01537 3.13652 3.13390 0.00260 0.00004 0.00001 0.00002 0.00003 0.00006 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -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 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 0.00007 0.00014 0.00023 -0.00005 0.00004 -0.00004 -0.00014 0.00001 -0.00002 0.00004 -0.00006 -0.00014 -0.00007 0.00006 -0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00005 -0.00002 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0.00000 0.00000 -0.00007 -0.00005 -0.00012 -0.00010 0.00002 0.00004 0.00004 0.00006 0.00000 0.00001 -0.00006 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 0.00010 0.00010 0.00008 0.00008 -0.00002 -0.00004 -0.00004 -0.00005 0.00003 -0.00003 0.00000 0.00002 0.00006 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00008 0.00001 0.00000 0.00003 0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00012 0.00002 0.00002 -0.00013 0.00004 -0.00004 0.00015 -0.00004 0.00003 0.00000 0.00011 -0.00004 -0.00007 -0.00002 -0.00007 0.00003 0.00004 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00010 0.00009 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00004 -0.00005 -0.00001 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0.00002 -0.00007 -0.00021 -0.00014 -0.00005 -0.00007 0.00000 -0.00005 0.00012 0.00005 0.00016 0.00001 0.00006 -0.00008 -0.00003 -0.00013 0.00001 -0.00008 0.00007 -0.00013 -0.00006 0.00018 -0.00002 0.00005 -0.00002 -0.00002 -0.00006 0.00007 -0.00006 -0.00005 0.00011 -0.00004 0.00008 -0.00004 -0.00005 0.00004 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00013 0.00016 -0.00008 0.00003 0.00005 0.00007 -0.00001 -0.00006 -0.00004 0.00009 -0.00005 -0.00012 -0.00009 -0.00012 0.00000 0.00028 0.00003 0.00066 0.00052 0.00054 -0.00098 -0.00082 0.00007 0.00009 -0.00023 -0.00012 -0.00004 0.00029 0.00028 0.00040 0.00045 0.00045 0.00056 0.00033 0.00032 0.00043 0.00043 0.00055 0.00028 0.00040 0.00045 0.00057 -0.00120 -0.00096 -0.00114 -0.00090 -0.00136 -0.00111 0.00012 0.00023 0.00001 0.00012 -0.00015 -0.00017 -0.00004 -0.00006 0.00103 0.00107 0.00078 0.00082 0.00025 0.00009 0.00021 0.00005 -0.00010 -0.00010 -0.00006 -0.00006 -0.00016 -0.00011 -0.00001 0.00004 0.00006 0.00002 -0.00004 -0.00008 0.00000 -0.00014 0.00002 -0.00011 0.00003 0.00006 0.00002 0.00006 -0.00002 0.00001 -0.00008 -0.00005 -0.00009 -0.00011 -0.00005 -0.00007 0.00006 0.00008 0.00019 0.00021 0.00001 -0.00002 -0.00002 -0.00005 2.84057 2.64419 2.39207 2.64980 2.76893 2.91680 2.85811 2.09847 2.89408 2.08485 2.09607 2.68027 2.67235 2.80722 2.69889 2.68724 2.67404 2.65747 2.07299 2.66777 2.06994 2.65328 2.07016 2.66025 2.06739 2.67876 2.06729 2.68033 2.06733 2.68732 2.06836 2.07068 2.09265 2.07815 2.09269 2.01278 2.05275 1.91134 1.87599 1.85968 1.98432 1.90505 1.92319 1.94859 1.92871 1.90477 1.91154 1.89570 1.87266 2.09832 2.11226 2.07186 2.12747 2.15070 2.00403 2.10044 2.10547 2.07504 2.14568 2.03423 2.10327 2.11142 2.09120 2.08056 2.11359 2.08292 2.08626 2.10917 2.04956 2.12431 2.08483 2.07470 2.12352 2.08986 2.12204 2.07124 2.08467 2.08496 2.11354 2.01238 2.17595 2.09483 2.08476 2.10222 2.09618 2.10893 2.08213 2.09208 1.94294 1.83421 1.94311 1.91450 1.91332 1.91428 0.85673 3.02024 -1.20156 -0.32136 2.82571 -3.13806 -0.00284 -1.06572 -3.13709 1.07491 -0.99916 -3.13127 1.09664 -3.09775 1.05332 -1.00196 1.03059 -1.10152 3.12639 2.38680 -0.79674 -1.77796 1.32169 0.36696 -2.81658 -2.57335 0.61444 -0.43140 2.75639 1.60872 -1.48668 3.08662 -0.05525 -0.01399 3.12733 -3.09718 0.07533 0.00309 -3.10759 3.11814 -0.09598 -0.07035 2.99872 -0.09506 3.04085 3.11781 -0.02947 -3.05320 0.07025 0.01691 3.14036 -3.12722 -0.00258 0.01971 -3.13884 0.01155 -3.13958 -3.12977 0.00229 0.01003 -3.12794 3.12065 -0.01732 0.00518 3.13910 -3.11749 0.01643 0.00290 3.13429 -3.12124 0.01015 3.13742 0.00189 0.00509 -3.13045 3.13572 -0.01253 -0.00955 3.12538 -0.01535 3.13650 3.13389 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.002697 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.055998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 4 9 7 16 19 5 6 20 7 21 22 10 11 8 9 12 13 14 23 15 24 17 25 18 26 16 27 16 28 18 29 30 31 32 33 1.5031 1.3992 1.2658 1.4021 1.4651 1.5435 1.5124 1.1105 1.5316 1.1032 1.1092 1.4183 1.4142 1.4856 1.4282 1.422 1.415 1.4063 1.097 1.4117 1.0954 1.4041 1.0955 1.4078 1.094 1.4175 1.094 1.4184 1.094 1.4221 1.0945 1.0958 1.1074 1.0997 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 16 1 1 1 5 5 6 4 4 4 7 7 21 4 4 10 2 2 5 7 7 9 1 1 8 6 6 14 6 6 15 8 8 17 9 9 18 10 10 16 11 11 16 3 3 14 12 12 18 13 13 17 3 3 3 31 31 32 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 19 5 6 20 6 20 20 7 21 22 21 22 22 10 11 11 5 8 8 9 12 12 8 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 14 15 15 18 29 29 17 30 30 31 32 33 32 33 33 115.3358 117.6218 109.5147 107.4908 106.5521 113.6962 109.1444 110.1878 111.6367 110.5064 109.1314 109.528 108.6171 107.3028 120.2243 121.0281 118.7048 121.9024 123.2299 114.8119 120.3478 120.6318 118.8924 122.939 116.556 120.5043 120.9788 119.8199 119.2013 121.1022 119.3379 119.5364 120.8491 117.4287 121.7137 119.454 118.869 121.6695 119.7398 121.5815 118.6765 119.4446 119.4669 121.0882 115.3057 124.671 120.0224 119.4437 120.4488 120.106 120.8351 119.2923 119.87 111.3291 105.0975 111.3389 109.6925 109.6088 109.6784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 19 19 16 16 16 1 1 1 6 6 6 20 20 20 1 1 5 5 20 20 4 4 21 21 22 22 4 4 11 11 4 4 10 10 2 2 5 5 7 7 12 12 7 7 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 4 9 9 16 16 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 18 18 18 5 6 20 8 13 14 15 31 32 33 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 2 8 2 8 2 8 14 23 14 23 15 24 15 24 9 12 9 12 1 13 1 13 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 18 29 18 29 17 30 17 30 3 15 3 15 3 14 3 14 13 30 13 49.0491 173.0172 -68.8754 -18.3566 161.9483 -179.8015 -0.1677 -61.0481 -179.7349 61.59 -57.2641 -179.4246 62.8102 -177.5142 60.3253 -57.4399 59.0298 -63.1307 179.1041 136.7286 -45.6816 -101.8859 75.704 20.9996 -161.4106 -147.3734 35.2597 -24.652 157.981 92.2506 -85.1164 176.8436 -3.1786 -0.8018 179.176 -177.4465 4.3259 0.1791 -178.0484 178.5972 -5.5607 -4.0752 171.7669 -5.4608 174.2226 178.6255 -1.6911 -174.9299 4.0308 0.972 179.9326 -179.1672 -0.142 1.1299 -179.8449 0.6579 -179.886 -179.32 0.1361 0.5751 -179.2099 178.7992 -0.9858 0.2952 179.8538 -178.6203 0.9382 0.1673 179.5813 -178.8296 0.5843 179.7663 0.1142 0.2944 -179.3577 179.6602 -0.7222 -0.5583 179.0593 -0.8804 179.7091 179.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102498 0.000000 6.268414 8.723633 0.000000 1.436126 3.587682 5.664452 0.000000 2.443234 2.399061 6.376016 1.527410 0.000000 2.393777 4.846735 4.150290 1.514162 2.508645 0.000000 2.877261 1.225302 7.841109 2.470892 1.506623 3.824279 0.000000 2.438708 2.361053 8.355321 2.759260 2.530066 4.237427 1.477551 0.000000 1.371055 3.600504 7.627981 2.339955 2.821211 3.644325 2.479749 1.398041 0.000000 3.449713 5.760873 3.658276 2.520019 3.590525 1.394748 4.823981 5.239976 4.641900 0.000000 2.989520 5.437435 3.658888 2.519024 3.055826 1.394443 4.451948 4.896330 4.266315 2.415983 0.000000 3.700997 2.830543 9.746757 4.135176 3.825380 5.624869 2.495880 1.397015 2.424763 6.577183 6.277135 0.000000 2.355475 4.773362 8.473398 3.586220 4.212304 4.725530 3.762087 2.416933 1.395488 5.618272 5.274093 2.797701 0.000000 4.613178 6.997767 2.386425 3.803202 4.747599 2.415616 6.092523 6.556337 5.894062 1.394823 2.789813 7.915427 6.803799 0.000000 4.280034 6.733964 2.387176 3.802540 4.357231 2.415386 5.802386 6.285119 5.603123 2.789643 1.394899 7.667974 6.522590 2.415971 0.000000 4.948810 7.419489 1.361071 4.303381 5.058352 2.789219 6.505220 7.000629 6.297953 2.415942 2.416072 8.391897 7.195943 1.394892 1.394870 0.000000 4.161574 4.223057 10.415818 4.941227 4.938795 6.372204 3.770979 2.413086 2.791999 7.289462 6.998392 1.395396 2.418443 8.605340 8.360292 9.079187 0.000000 3.641036 5.020405 9.845082 4.723420 5.093583 5.997588 4.263175 2.786643 2.415873 6.879280 6.572295 2.419242 1.395199 8.118600 7.860276 8.552300 1.395421 0.000000 6.908202 9.336396 1.426804 6.440575 6.992686 4.965235 8.469864 8.990721 8.257826 4.793191 4.103894 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AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208117 0.000000 6.416595 8.872300 0.000000 1.503099 3.671680 5.749250 0.000000 2.488345 2.448866 6.492724 1.543537 0.000000 2.431735 4.945771 4.238516 1.512448 2.558599 0.000000 2.943900 1.265793 7.990842 2.543916 1.531560 3.906601 0.000000 2.484102 2.422812 8.513650 2.852718 2.542063 4.312395 1.485552 0.000000 1.399186 3.696508 7.799649 2.452952 2.855743 3.719774 2.527981 1.428230 0.000000 3.645297 5.714037 3.682626 2.541419 3.509564 1.418323 4.830790 5.372851 4.876700 0.000000 2.889525 5.718885 3.760885 2.548015 3.287826 1.414176 4.652110 4.951600 4.205440 2.436853 0.000000 3.758180 2.910507 9.929883 4.260071 3.864590 5.728487 2.526184 1.421997 2.454481 6.762058 6.335118 0.000000 2.393816 4.887061 8.667882 3.724680 4.262161 4.819561 3.825318 2.468580 1.415034 5.959214 5.132187 2.833916 0.000000 4.796670 6.978339 2.382125 3.839078 4.708188 2.458172 6.123187 6.690514 6.114168 1.406294 2.821662 8.096679 7.121547 0.000000 4.248748 6.992032 2.498119 3.848996 4.553360 2.460736 5.990596 6.360413 5.592470 2.824840 1.411675 7.746539 6.440839 2.456284 0.000000 5.040655 7.540374 1.402129 4.351116 5.137308 2.839591 6.618354 7.113190 6.415782 2.442299 2.444049 8.529551 7.330804 1.417532 1.418420 0.000000 4.230187 4.312480 10.625110 5.094858 4.989200 6.494036 3.815787 2.457870 2.832485 7.574987 6.985995 1.404076 2.460938 8.878328 8.381253 9.236795 0.000000 3.688527 5.123255 10.047448 4.870896 5.139076 6.103658 4.314895 2.832342 2.437856 7.221702 6.461497 2.440626 1.407753 8.441335 7.797374 8.696644 1.422051 0.000000 7.094165 9.696493 1.465107 6.630024 7.292444 5.144847 8.785752 9.241849 8.459834 4.893915 4.301950 10.634702 9.228858 3.725073 2.891285 2.453030 11.258119 10.608618 0.000000 2.107960 3.761901 6.207134 1.110472 2.177132 2.163297 2.775454 3.021262 2.758573 2.648293 3.440597 4.300809 3.937386 4.047403 4.613230 4.851997 5.129019 4.973899 7.243920 0.000000 3.452254 2.608846 6.361907 2.189238 1.103249 2.830108 2.166206 3.445035 3.892407 3.385564 3.686481 4.669153 5.306787 4.506161 4.748823 5.085787 5.892827 6.148754 7.266562 2.540036 0.000000 2.748208 2.978989 6.357624 2.176015 1.109194 2.789039 2.158852 2.996200 3.173084 3.927010 3.015457 4.248550 4.472415 4.921443 4.234581 5.047996 5.288407 5.368600 6.957470 3.091218 1.781962 0.000000 3.971278 5.548217 4.546291 2.748909 3.665465 2.182297 4.782263 5.362544 5.022532 1.096986 3.433783 6.677312 6.126251 2.164794 3.921758 3.432670 7.535030 7.290585 5.853850 2.409292 3.398573 4.340955 0.000000 2.626108 5.559234 4.661247 2.752978 3.280384 2.172023 4.454857 4.577328 3.778409 3.429529 1.095375 5.878051 4.588518 3.916814 2.171926 3.435796 6.432598 5.871218 4.960133 3.786998 3.921809 2.756839 4.339515 0.000000 4.635528 2.572676 10.551730 4.882674 4.206455 6.361201 2.702065 2.158089 3.433360 7.319198 7.025703 1.095492 3.928854 8.665840 8.424445 9.157434 2.188304 3.447676 11.291695 4.872111 4.826205 4.611018 7.158799 6.610574 0.000000 2.585491 5.832711 8.368187 4.044011 4.853582 4.859402 4.691467 3.450997 2.166579 5.965714 5.012381 3.927743 1.094023 6.997515 6.196857 7.099459 3.461357 2.189939 8.852594 4.296247 5.891979 4.992137 6.229669 4.472757 5.022494 0.000000 5.752150 7.710288 2.560397 4.727063 5.568583 3.457422 6.938490 7.557529 7.033438 2.187650 3.915413 8.942586 8.038310 1.093964 3.438133 2.166664 9.747778 9.337828 4.022505 4.753027 5.230551 5.872494 2.514545 5.010511 9.469612 7.912821 0.000000 4.902432 7.704607 2.789347 4.716932 5.311238 3.444440 6.702011 7.003376 6.186234 3.918662 2.170036 8.342430 6.915770 3.454468 1.093993 2.193455 8.900707 8.254096 2.588345 5.567879 5.577422 4.808846 5.015550 2.489879 9.043072 6.596335 4.348323 0.000000 5.324352 4.987384 11.718389 6.162646 5.975552 7.578601 4.697383 3.451005 3.926965 8.641359 8.071235 2.174168 3.449198 9.957299 9.466749 10.329243 1.094522 2.186701 12.344252 6.151181 6.830187 6.264275 8.560123 7.494599 2.534692 4.364949 10.813284 9.968191 0.000000 4.558431 6.199833 10.781821 5.835755 6.198917 6.983420 5.410287 3.928106 3.428457 8.090731 7.259848 3.433137 2.166084 9.262813 8.541243 9.465890 2.185187 1.095767 11.283335 5.923281 7.221008 6.386899 8.178940 6.632238 4.358123 2.518393 10.155204 8.932525 2.516797 0.000000 7.100944 9.399053 2.133822 6.613768 7.058613 5.194427 8.553256 9.093551 8.411078 5.125121 4.223229 10.469733 9.240460 4.095367 2.875739 2.776145 11.149563 10.580514 1.107421 7.342193 7.013287 6.588036 6.127624 4.753376 11.070735 8.945844 4.523390 2.384840 12.220792 11.293222 0.000000 8.139434 10.676703 2.048214 7.625322 8.290672 6.123122 9.797165 10.288868 9.515312 5.714699 5.367640 11.689627 10.283588 4.430015 3.963259 3.328127 12.324740 11.670283 1.099699 8.175963 8.192957 7.988133 6.594443 6.056243 12.334169 9.887290 4.486239 3.682251 13.413506 12.337097 1.804568 0.000000 6.872971 9.871093 2.133959 6.639125 7.433347 5.201661 8.866317 9.147764 8.228698 5.125800 4.232631 10.506322 8.846995 4.096054 2.881142 2.780132 11.000746 10.233343 1.107441 7.280324 7.566048 7.074392 6.123785 4.754868 11.245626 8.359851 4.518970 2.382364 12.079310 10.822863 1.809960 1.804429 0.000000 1.0155648 0.1606426 0.1473377 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= 209 210 210 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10153 NPrTT= 52444 LenC2= 8716 LenP2D= 28433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.365875912794 -842.464576011569 -0.098700098775 -842.553194585221 -0.088618573652 -842.000190639682 0.553003945539 -842.606572278679 -0.606381638997 -842.653795830687 -0.047223552007 -842.656550244891 -0.002754414204 -842.656762832449 -0.000212587559 -842.656788016300 -0.000025183851 -842.656794115525 -0.000006099225 -842.656783472296 0.000010643229 -842.656783689067 -0.000000216772 -842.656783745788 -0.000000056720 -842.656783959790 -0.000000214002 -842.656783980391 -0.000000020601 -842.656783980683 -0.000000000292 -842.656783980778 -0.000000000095 -842.656783980756 0.000000000022 -842.656783981 18 8.398525585749e+02 -4.608488842938e+03 1.604390208913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81051009e-01 -8.78556532e-01 -4.67847777e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 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 -0.005257471 -0.019691152 -0.008013861 0.025420624 0.054880551 -0.000240554 -0.024645536 -0.001984526 0.024295310 -0.032339325 0.019061789 0.002696611 0.005378287 0.000757438 0.007886687 0.025013511 0.000029281 0.002528555 -0.009476723 -0.032394897 -0.002098017 -0.008978734 0.017092419 0.003212319 0.009658518 -0.017665071 -0.004287094 -0.005163219 -0.000487128 0.004284349 -0.001802454 -0.000327695 -0.003917133 0.014688914 -0.004092212 0.000284541 0.001060555 -0.016087418 -0.000661869 -0.005476290 0.000628947 0.017126161 0.016145466 0.001128163 -0.017378071 0.006385539 0.000434657 -0.010369542 0.014386261 0.008464934 0.000010662 -0.001533142 -0.009562729 -0.000942356 -0.018962278 -0.002502642 -0.007738036 0.003019180 0.002589502 0.006523246 -0.003367994 0.003883005 -0.000486683 -0.006067745 -0.002123982 -0.005862714 0.003635459 0.000067584 0.005171626 0.004559667 -0.000237661 -0.003984703 -0.002517991 0.007702066 -0.000096707 -0.005663289 -0.002735512 0.000298839 -0.005583453 -0.000543397 0.002736322 -0.006351858 -0.000926288 -0.002646875 0.006185500 0.000152140 0.000273104 0.002366274 -0.005874794 0.000134075 0.004388196 0.004266950 -0.006889284 -0.004389514 -0.000332908 0.004745864 0.005285063 -0.003569416 -0.006594774 0.054880551 0.011255284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.675965786201 -842.676031373343 -0.000065587142 -842.676030970636 0.000000402707 -842.676023241687 0.000007728948 -842.676022174541 0.000001067147 -842.676023587152 -0.000001412611 -842.676023608354 -0.000000021203 -842.676023633896 -0.000000025542 -842.676023634544 -0.000000000648 -842.676023634574 -0.000000000030 -842.676023634626 -0.000000000051 -842.676023635 11 8.385510647532e+02 -4.560350657567e+03 1.581169745477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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1.17445 0.81380 0.77479 0.34533 0.77177 0.96529 0.79466 -0.00136 -0.04082 0.17242 1.17439 0.81404 0.75123 0.56011 0.91998 0.77260 0.91925 0.09733 0.25023 0.17521 1.17438 0.81396 0.74999 0.57303 0.92445 0.77021 0.91705 0.09656 0.21614 0.13963 1.17441 0.81400 0.75605 0.56777 0.91800 0.95447 0.72981 0.09382 0.14018 0.21236 1.17433 0.81409 0.74951 0.54792 0.92329 0.92135 0.78856 0.04733 0.16174 0.24630 1.17434 0.81410 0.74887 0.54771 0.92880 0.79344 0.90557 0.08696 0.23337 0.11722 1.17431 0.81410 0.74521 0.53628 0.91415 0.81096 0.91245 0.02686 0.27812 0.14451 1.17449 0.81402 0.77707 0.32374 0.76075 0.81551 0.94795 -0.02743 0.17471 -0.08026 1.17438 0.81417 0.75150 0.53372 0.94043 0.90242 0.77316 0.15186 -0.03685 0.24489 1.17445 0.81412 0.76011 0.52807 0.91930 0.93507 0.73595 0.00496 0.08967 0.23730 1.17435 0.81432 0.74842 0.68765 0.92197 0.94497 0.76827 0.20472 0.17762 0.09578 0.51483 0.24708 0.50572 0.23230 0.50379 0.24108 0.51558 0.24906 0.51372 0.23753 0.51009 0.21424 0.51090 0.23156 0.51130 0.23597 0.51542 0.24361 0.51500 0.24992 0.51518 0.25128 0.51166 0.26629 0.51285 0.24009 0.51161 0.26600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.276238 -0.212953 -0.263412 -0.220769 -0.540419 0.507611 0.087014 0.182847 0.229684 -0.434378 -0.375409 -0.360857 -0.374429 -0.350372 -0.356965 0.319440 -0.249675 -0.198991 -0.538057 0.238085 0.261976 0.255123 0.235356 0.248747 0.275676 0.257546 0.252733 0.240964 0.235081 0.233535 0.222049 0.247066 0.222391 0.00000 -8.18763952e-01 -1.09015075e+00 -6.50891922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0811 -2.7709 -1.6544 3.8400 -94.9674 -118.4659 -104.0741 -9.4493 8.1932 3.0142 10.8684 -12.6301 1.7617 -9.4493 8.1932 3.0142 -12.2398 -57.8330 7.1270 -8.3330 -69.7739 -72.0804 -30.9999 4.2413 -9.1320 -11.3381 -6868.9415 -1118.5226 -453.8171 3.1412 306.8179 -150.4021 -101.5457 -41.3952 -91.3072 -1538.5190 -1356.1286 -260.4932 30.8997 -35.6457 18.0536 0 -842.6760236 8.809E-9 2.269E-5 8.080359,-9.3901769,1.3098179,-7.0253431,6.0914099,2.2409535 C01 [X(C16H14O3)] -0.818764 -1.0901507 -0.6508919 @ -0.000003880 -0.000047114 -0.000051497 0.000004342 0.000019634 -0.000013315 -0.000012387 0.000017554 0.000062623 0.000002805 0.000059316 0.000039077 0.000015767 -0.000026632 -0.000000201 -0.000027048 -0.000003236 -0.000011356 -0.000039290 -0.000039094 0.000020832 -0.000010951 -0.000007554 -0.000012162 0.000021301 0.000042931 0.000014298 -0.000003772 -0.000004511 0.000022896 0.000057709 0.000004236 0.000004407 0.000017385 0.000008846 0.000002519 0.000000746 -0.000003560 0.000000852 0.000006019 -0.000001709 -0.000008191 -0.000065417 -0.000003126 0.000020734 0.000057485 -0.000007471 -0.000014450 -0.000011079 0.000023659 -0.000000306 -0.000011080 -0.000024002 -0.000008218 -0.000001037 -0.000034532 -0.000099309 -0.000003970 -0.000010242 -0.000003609 0.000001896 0.000001636 0.000006189 -0.000002254 0.000014410 0.000005043 0.000003509 -0.000003179 -0.000005963 -0.000007292 0.000001839 -0.000000853 0.000002290 -0.000006644 -0.000002326 0.000005561 0.000001096 -0.000007144 0.000000666 -0.000005480 0.000001245 0.000017756 0.000007009 -0.000003277 0.000001784 0.000000393 -0.000003184 0.000004740 0.000009776 -0.000006538 -0.000009639 0.000005953 0.000025712 -0.000005336 -0.000000478 0.000004381 -0.000007328 0.000010274 0.000021092 240.16939999999988 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000102928 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23467.inp" -scrdir="/scratch/" chk=000102928-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000123 0.000037 0.114115 0.030017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.090879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.9538496267 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208118 0.000000 6.416594 8.872299 0.000000 1.503099 3.671679 5.749250 0.000000 2.488345 2.448866 6.492723 1.543537 0.000000 2.431735 4.945771 4.238515 1.512448 2.558599 0.000000 2.943901 1.265792 7.990842 2.543916 1.531560 3.906601 0.000000 2.484102 2.422812 8.513649 2.852717 2.542063 4.312395 1.485553 0.000000 1.399187 3.696507 7.799649 2.452951 2.855743 3.719775 2.527981 1.428229 0.000000 3.645297 5.714037 3.682625 2.541419 3.509564 1.418323 4.830789 5.372851 4.876700 0.000000 2.889524 5.718885 3.760885 2.548016 3.287825 1.414176 4.652110 4.951599 4.205440 2.436853 0.000000 3.758180 2.910506 9.929882 4.260071 3.864590 5.728487 2.526184 1.421996 2.454480 6.762057 6.335118 0.000000 2.393816 4.887061 8.667881 3.724679 4.262161 4.819561 3.825318 2.468579 1.415034 5.959213 5.132187 2.833916 0.000000 4.796670 6.978339 2.382125 3.839078 4.708188 2.458171 6.123186 6.690514 6.114169 1.406294 2.821662 8.096678 7.121546 0.000000 4.248748 6.992032 2.498119 3.848996 4.553359 2.460736 5.990596 6.360412 5.592470 2.824840 1.411675 7.746538 6.440839 2.456283 0.000000 5.040655 7.540374 1.402129 4.351117 5.137307 2.839591 6.618354 7.113190 6.415782 2.442300 2.444050 8.529551 7.330804 1.417532 1.418420 0.000000 4.230187 4.312480 10.625109 5.094857 4.989200 6.494036 3.815787 2.457870 2.832484 7.574987 6.985994 1.404076 2.460938 8.878328 8.381252 9.236795 0.000000 3.688527 5.123256 10.047448 4.870896 5.139077 6.103659 4.314895 2.832343 2.437856 7.221702 6.461497 2.440627 1.407753 8.441335 7.797375 8.696645 1.422051 0.000000 7.094165 9.696492 1.465107 6.630024 7.292443 5.144847 8.785751 9.241848 8.459834 4.893915 4.301950 10.634702 9.228858 3.725073 2.891285 2.453030 11.258119 10.608618 0.000000 2.107960 3.761901 6.207133 1.110473 2.177132 2.163298 2.775455 3.021262 2.758572 2.648293 3.440597 4.300809 3.937385 4.047403 4.613230 4.851997 5.129019 4.973899 7.243920 0.000000 3.452254 2.608845 6.361907 2.189238 1.103248 2.830107 2.166205 3.445034 3.892406 3.385564 3.686481 4.669152 5.306786 4.506161 4.748823 5.085787 5.892826 6.148754 7.266562 2.540036 0.000000 2.748209 2.978988 6.357623 2.176015 1.109194 2.789039 2.158852 2.996200 3.173084 3.927010 3.015457 4.248550 4.472416 4.921443 4.234581 5.047997 5.288407 5.368600 6.957470 3.091219 1.781962 0.000000 3.971279 5.548217 4.546290 2.748910 3.665465 2.182298 4.782263 5.362544 5.022533 1.096987 3.433784 6.677312 6.126251 2.164794 3.921758 3.432670 7.535030 7.290586 5.853850 2.409292 3.398574 4.340956 0.000000 2.626108 5.559234 4.661246 2.752978 3.280384 2.172023 4.454858 4.577328 3.778409 3.429529 1.095374 5.878051 4.588518 3.916814 2.171926 3.435796 6.432598 5.871219 4.960133 3.786999 3.921809 2.756839 4.339515 0.000000 4.635529 2.572676 10.551729 4.882673 4.206455 6.361200 2.702065 2.158089 3.433359 7.319197 7.025702 1.095492 3.928854 8.665840 8.424444 9.157434 2.188304 3.447677 11.291694 4.872111 4.826204 4.611017 7.158799 6.610574 0.000000 2.585490 5.832711 8.368186 4.044011 4.853582 4.859403 4.691467 3.450996 2.166579 5.965714 5.012381 3.927743 1.094023 6.997515 6.196857 7.099460 3.461356 2.189939 8.852594 4.296246 5.891978 4.992138 6.229670 4.472757 5.022494 0.000000 5.752150 7.710288 2.560397 4.727064 5.568583 3.457422 6.938491 7.557529 7.033439 2.187650 3.915414 8.942586 8.038309 1.093964 3.438133 2.166664 9.747778 9.337828 4.022504 4.753028 5.230552 5.872495 2.514545 5.010511 9.469611 7.912821 0.000000 4.902431 7.704606 2.789347 4.716932 5.311237 3.444440 6.702011 7.003376 6.186234 3.918661 2.170035 8.342430 6.915770 3.454468 1.093993 2.193454 8.900706 8.254096 2.588345 5.567879 5.577422 4.808846 5.015550 2.489879 9.043071 6.596335 4.348322 0.000000 5.324352 4.987384 11.718388 6.162646 5.975552 7.578601 4.697383 3.451004 3.926964 8.641359 8.071234 2.174168 3.449197 9.957299 9.466749 10.329243 1.094522 2.186700 12.344251 6.151180 6.830186 6.264275 8.560123 7.494599 2.534693 4.364948 10.813283 9.968191 0.000000 4.558430 6.199833 10.781821 5.835754 6.198917 6.983420 5.410287 3.928106 3.428457 8.090731 7.259847 3.433138 2.166084 9.262813 8.541243 9.465890 2.185187 1.095766 11.283335 5.923280 7.221007 6.386899 8.178941 6.632238 4.358123 2.518393 10.155204 8.932525 2.516797 0.000000 7.100943 9.399052 2.133822 6.613768 7.058612 5.194427 8.553256 9.093551 8.411078 5.125120 4.223229 10.469732 9.240459 4.095367 2.875739 2.776145 11.149562 10.580514 1.107420 7.342193 7.013287 6.588036 6.127624 4.753375 11.070734 8.945843 4.523390 2.384839 12.220792 11.293222 0.000000 8.139434 10.676703 2.048214 7.625322 8.290672 6.123122 9.797165 10.288868 9.515312 5.714699 5.367641 11.689627 10.283588 4.430015 3.963259 3.328127 12.324739 11.670283 1.099699 8.175963 8.192958 7.988133 6.594443 6.056243 12.334169 9.887290 4.486239 3.682251 13.413505 12.337097 1.804568 0.000000 6.872971 9.871092 2.133960 6.639125 7.433347 5.201661 8.866317 9.147764 8.228698 5.125801 4.232631 10.506322 8.846994 4.096054 2.881143 2.780132 11.000746 10.233343 1.107441 7.280324 7.566049 7.074392 6.123785 4.754868 11.245625 8.359851 4.518969 2.382364 12.079310 10.822863 1.809960 1.804429 0.000000 C16H14O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,12,13,10,11,14,15,5,6,16,8,7,9,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s7;s1s8;s6;s6;s8;s9;s10;s11;s3s14s15;s12;s13s17;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0155648 0.1606426 0.1473377 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= 10153 NPrTT= 52444 LenC2= 8716 LenP2D= 28433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.401297684756 -842.489793635343 -0.088495950587 -842.550540133855 -0.060746498512 -842.086219087683 0.464321046173 -842.638919406928 -0.552700319246 -842.674525848870 -0.035606441942 -842.675885861705 -0.001360012835 -842.675945174868 -0.000059313163 -842.675970433242 -0.000025258374 -842.676045935184 -0.000075501942 -842.676045137574 0.000000797610 -842.676046275946 -0.000001138372 -842.676046257401 0.000000018546 -842.676046297642 -0.000000040242 -842.676046299128 -0.000000001486 -842.676046299203 -0.000000000075 -842.676046299211 -0.000000000008 -842.676046299215 -0.000000000004 -842.676046299 18 8.385509185375e+02 -4.560350404694e+03 1.581169590231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.09D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.48D+02 2.13D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.43D-01 6.89D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.43D-04 1.66D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 5.45D-08 2.56D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.86D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.61D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.788 -4.296 166.933 1.588 6.405 114.033 457.960 7.114 364.032 -7.219 18.150 212.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2266S 2017-07-30T10:17:23.000+02:00 -18.80292 -18.79883 -18.75344 -9.99092 -9.98020 -9.97866 -9.97208 -9.95648 -9.92453 -9.92272 -9.91886 -9.91802 -9.91651 -9.91602 -9.91497 -9.91488 -9.91446 -9.91342 -9.91022 -0.98120 -0.97455 -0.94691 -0.79300 -0.78429 -0.74029 -0.70850 -0.68878 -0.68417 -0.68130 -0.64248 -0.59739 -0.58386 -0.56471 -0.54691 -0.53066 -0.50042 -0.48746 -0.47930 -0.45892 -0.44616 -0.42636 -0.41991 -0.41842 -0.41641 -0.40584 -0.39536 -0.38671 -0.38386 -0.37860 -0.37231 -0.36353 -0.36012 -0.34256 -0.34156 -0.32969 -0.32418 -0.32111 -0.31109 -0.29550 -0.28585 -0.28480 -0.27605 -0.23882 -0.23554 -0.20869 -0.20682 -0.19572 -0.09728 -0.04729 -0.04312 -0.03645 -0.00855 0.03799 0.04716 0.08162 0.08473 0.09152 0.09294 0.10066 0.10375 0.11654 0.12705 0.13220 0.13582 0.14186 0.14692 0.15260 0.15729 0.16220 0.16308 0.16739 0.17426 0.18507 0.19056 0.20499 0.20836 0.21074 0.22004 0.22546 0.22751 0.24856 0.25373 0.26391 0.26698 0.27715 0.28664 0.28819 0.29156 0.29254 0.29749 0.30829 0.31422 0.31845 0.33348 0.33815 0.34199 0.34821 0.34900 0.35641 0.36691 0.37301 0.37340 0.38242 0.38389 0.38522 0.39645 0.40499 0.40946 0.41055 0.41637 0.42164 0.42560 0.42949 0.43822 0.44270 0.45020 0.46461 0.47363 0.49106 0.50510 0.51413 0.52854 0.53397 0.56574 0.57223 0.58720 0.59392 0.60634 0.61441 0.62339 0.63417 0.64882 0.66663 0.68205 0.69571 0.71810 0.72519 0.76771 0.78183 0.78337 0.79293 0.82274 0.85167 0.85352 0.86015 0.87573 0.90156 0.91088 0.93239 0.94252 0.94763 0.96485 0.97472 0.98155 1.00244 1.03003 1.03921 1.04113 1.05377 1.07146 1.08287 1.10349 1.11541 1.13432 1.15826 1.16433 1.19145 1.19630 1.22210 1.27270 1.29712 1.30800 1.36947 1.39272 1.46255 1.48029 1.66455 1.77853 1.82204 22.26144 22.35192 22.49098 22.50630 22.52249 22.56029 22.56879 22.56939 22.59308 22.65205 22.65460 22.66321 22.68042 22.71682 22.76710 22.77838 41.54376 41.55254 41.57078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.276227 -0.212935 -0.263402 -0.220862 -0.540227 0.507663 0.086990 0.182743 0.229634 -0.434355 -0.375455 -0.360771 -0.374403 -0.350414 -0.356839 0.319338 -0.249649 -0.199006 -0.538010 0.238110 0.261938 0.255054 0.235345 0.248746 0.275661 0.257548 0.252740 0.240935 0.235083 0.233547 0.222045 0.247063 0.222370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.276227 -0.212935 -0.263402 0.017248 -0.023235 0.507663 0.086990 0.182743 0.229634 -0.199010 -0.126708 -0.085110 -0.116855 -0.097673 -0.115904 0.319338 -0.014567 0.034541 0.153469 0.00000 -8.32287074e-01 -1.23008061e+00 -2.77188761e-01 2.77788468e+02 -4.29636824e+00 1.66933203e+02 1.58816248e+00 6.40539659e+00 1.14032693e+02 -4.6060 -1.1935 -0.0003 0.0005 0.0009 8.9513 23.6109 41.7990 44.6664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4114 41.7974 44.6556 97.5895 103.6893 137.8558 153.8900 174.2664 221.9541 233.1528 242.7265 279.8957 288.7231 366.0747 400.6993 412.5238 429.6364 443.5716 474.2650 508.3320 521.5516 529.0280 550.7096 574.0433 598.3926 626.2475 649.2177 704.1006 731.7481 744.6686 760.9592 775.2103 808.7494 817.5648 835.1795 839.8500 876.4048 886.4953 944.4867 960.9139 963.2318 974.6855 987.5045 996.5776 1003.0146 1021.5965 1039.9462 1058.9231 1108.2078 1112.0988 1112.4001 1155.0757 1157.7688 1170.1922 1177.6146 1204.5539 1219.9343 1228.9057 1234.6171 1256.5299 1297.5273 1303.2155 1316.1417 1341.1121 1389.6713 1394.9269 1420.8283 1424.4351 1436.3082 1447.6363 1458.5897 1466.5457 1472.9386 1505.4249 1570.9245 1586.6442 1593.1395 1620.9170 1626.1058 2960.6532 2970.5883 2991.5138 3048.8652 3082.0190 3123.9589 3126.6934 3135.6981 3141.5075 3147.2820 3163.6326 3164.9032 3169.9589 3174.3384 3.8987 4.9758 5.2080 4.4307 3.8415 3.7197 4.8613 3.1868 5.8048 1.3915 3.5397 5.8936 4.0435 5.9751 3.2688 2.9478 5.7016 3.8347 5.6353 3.5116 4.1987 3.8025 2.8305 3.6908 5.8601 6.0359 4.6757 5.2118 3.8074 3.9697 4.6701 1.3053 3.6838 1.3649 2.3897 2.5721 1.6359 3.1129 1.3771 2.3451 1.4495 1.4982 8.6106 1.3501 2.6461 2.6461 3.7109 3.0323 1.6896 1.3853 1.2600 1.3547 1.2705 1.1683 1.2265 2.3528 1.8504 1.8934 3.4346 1.4572 2.1601 1.3431 1.2390 2.2555 6.4526 4.6843 3.1163 1.0905 1.1757 2.6843 2.5256 1.0503 1.0730 2.5870 7.1628 7.1683 9.0795 7.4261 6.5154 1.0330 1.0831 1.0667 1.1040 1.0959 1.0899 1.0993 1.0860 1.0880 1.0901 1.0951 1.0950 1.0953 1.0997 0.0013 0.0051 0.0061 0.0249 0.0243 0.0416 0.0678 0.0570 0.1685 0.0446 0.1229 0.2720 0.1986 0.4718 0.3092 0.2956 0.6201 0.4445 0.7468 0.5346 0.6729 0.6270 0.5058 0.7166 1.2363 1.3947 1.1611 1.5223 1.2012 1.2970 1.5933 0.4622 1.4196 0.5375 0.9821 1.0689 0.7403 1.4413 0.7238 1.2758 0.7924 0.8386 4.9472 0.7900 1.5685 1.6271 2.3646 2.0033 1.2226 1.0095 0.9187 1.0649 1.0034 0.9426 1.0021 2.0113 1.6225 1.6848 3.0846 1.3556 2.1426 1.3440 1.2645 2.3901 7.3419 5.3703 3.7065 1.3037 1.4290 3.3143 3.1658 1.3310 1.3716 3.4543 10.4146 10.6322 13.5775 11.4956 10.1505 5.3348 5.6314 5.6242 6.0462 6.1332 6.2667 6.3321 6.2915 6.3261 6.3618 6.4575 6.4624 6.4847 6.5291 1.2082 0.5043 0.1415 3.4012 9.3499 1.8868 2.3229 3.4070 0.1884 0.5638 2.5827 4.5086 0.1700 2.2739 2.4430 1.5891 0.3763 5.2536 0.3258 16.2222 8.8094 23.1777 5.5809 18.0574 6.4012 0.2007 5.9123 3.2980 0.2250 0.6588 5.5030 90.8421 24.8122 4.1576 12.9231 48.4777 14.7496 71.5709 0.7743 19.0243 2.0961 4.0647 41.9128 0.1539 6.2838 37.5200 28.8081 6.4801 59.3759 16.7901 0.3915 4.8926 26.7314 3.5201 100.7190 116.4282 9.7099 66.8934 151.5310 2.7097 174.5474 17.6745 6.4919 84.9966 3.7919 24.7221 12.9239 11.2522 8.4362 109.6520 35.3703 13.7289 54.3082 102.3302 18.3581 14.3215 252.0637 150.0896 33.1458 66.8114 18.0419 10.6022 47.3498 6.8522 13.1311 27.0318 4.4257 9.7533 3.3072 15.9490 12.1322 4.4613 18.9466 8 8 8 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 0.00 -0.01 -0.01 -0.01 0.03 0.14 0.00 0.07 -0.07 0.00 -0.02 0.04 0.00 0.01 0.07 0.00 -0.02 0.02 0.00 0.02 0.08 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.02 0.16 -0.10 0.02 -0.17 0.12 0.00 0.00 -0.01 0.00 -0.02 -0.09 -0.02 0.19 -0.13 0.02 -0.15 0.10 0.00 0.03 -0.03 0.00 -0.01 -0.07 0.00 -0.01 -0.11 0.02 -0.10 0.04 0.00 -0.06 0.05 -0.01 0.01 0.10 0.00 0.04 0.06 -0.03 0.29 -0.18 0.03 -0.31 0.23 0.00 0.01 0.03 0.00 -0.02 -0.12 -0.03 0.33 -0.23 0.03 -0.27 0.18 0.00 -0.01 -0.09 0.00 -0.02 -0.16 0.06 -0.27 -0.03 0.01 -0.03 -0.01 -0.02 -0.10 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