Gaussian 09 GINC-KIMIK2073 CBGUSER 000269005 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32478.inp" -scrdir="/scratch/" chk=000269005.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 14 15 15 15 16 16 17 17 18 18 19 19 20 7 12 12 21 36 21 6 12 15 9 10 8 22 23 16 17 13 24 14 25 13 14 21 26 27 28 29 30 18 31 19 32 20 33 20 34 35 1.4686 1.3841 1.2137 1.3842 0.9941 1.2111 1.4312 1.4082 1.4883 1.4119 1.4135 1.5008 1.1076 1.1065 1.4031 1.402 1.3893 1.097 1.3917 1.0875 1.4075 1.4039 1.4693 1.0955 1.095 1.103 1.1035 1.1089 1.3967 1.0943 1.398 1.0886 1.3991 1.0892 1.3985 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 6 6 12 5 5 9 1 1 1 8 8 22 7 7 16 6 6 13 6 6 14 13 13 14 1 1 2 9 9 11 10 10 11 5 5 5 28 28 29 8 8 18 8 8 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 36 12 15 15 9 10 10 8 22 23 22 23 23 16 17 17 13 24 24 14 25 25 14 21 21 2 5 5 11 26 26 11 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 4 11 11 116.0282 111.9176 122.5219 119.1925 118.1289 120.7865 119.4825 119.7261 109.5074 109.1594 100.4428 112.8464 113.9035 110.2102 119.7955 120.2888 119.9156 119.9258 120.7349 119.3384 119.8219 121.3275 118.8457 119.6748 118.6395 121.6855 122.8488 109.4407 127.7079 120.4066 120.2012 119.3922 120.441 120.1827 119.3759 111.1183 110.4849 110.3975 109.6148 107.8912 107.2209 119.9558 119.7161 120.3255 119.903 120.2758 119.8211 120.0988 119.858 120.0432 120.1306 119.8798 119.9895 119.9945 119.9928 120.0127 118.6097 111.673 129.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 36 36 12 12 15 15 6 6 15 15 6 6 6 12 12 12 5 5 10 10 5 5 9 9 1 1 22 22 23 23 7 7 17 17 7 7 16 16 6 6 24 24 6 6 25 25 14 14 21 21 13 13 21 21 13 13 14 14 8 8 31 31 8 8 32 32 16 16 33 33 17 17 34 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 12 12 21 21 6 6 6 6 12 12 12 12 15 15 15 15 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 22 23 2 5 4 11 9 10 9 10 1 2 1 2 28 29 30 28 29 30 13 24 13 24 14 25 14 25 16 17 16 17 16 17 18 31 18 31 19 32 19 32 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 3 4 3 4 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 85.5319 -38.465 -154.3088 6.6158 -173.9305 0.1089 -179.9472 -18.8843 161.9241 165.7532 -13.4385 -171.913 7.5069 3.4965 -177.0836 79.123 -42.7777 -161.2086 -96.4435 141.6558 23.2249 -178.6443 1.7043 0.5454 -179.1061 178.533 -2.2791 -0.6673 178.5206 -83.984 96.1342 37.8245 -142.0573 164.4639 -15.4178 -179.5242 1.0563 0.358 -179.0615 179.4027 -0.7297 -0.4789 179.3887 -0.0062 179.863 179.6502 -0.4807 0.2504 -179.9775 -178.9577 0.8144 -0.4124 179.7174 179.7499 -0.1203 0.2886 -179.4853 -179.8788 0.3473 179.8736 -0.1905 0.0393 179.9752 -0.0105 -179.977 179.4054 -0.561 0.2531 -179.8353 -179.6151 0.2965 -0.2161 179.8637 179.7503 -0.1699 0.0945 -179.9853 -179.817 0.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10117 LenP2D= 32257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.36D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00213 0.00814 0.00949 0.01085 0.01172 0.01422 0.01562 0.01755 0.01825 0.01900 0.01956 0.02041 0.02047 0.02061 0.02085 0.02090 0.02097 0.02103 0.02105 0.02107 0.02109 0.02114 0.02123 0.02132 0.02142 0.02235 0.06105 0.06327 0.06749 0.07281 0.07420 0.07552 0.11943 0.14011 0.15546 0.15761 0.15857 0.15995 0.16000 0.16000 0.16001 0.16002 0.16016 0.16025 0.16064 0.16084 0.16107 0.21892 0.21998 0.22005 0.22781 0.23109 0.23443 0.23923 0.24004 0.24668 0.24996 0.25092 0.25573 0.26092 0.27233 0.30057 0.32435 0.32725 0.32963 0.33072 0.33279 0.33356 0.33555 0.34032 0.34183 0.34286 0.34393 0.34907 0.34946 0.34960 0.34981 0.35096 0.37368 0.37989 0.39460 0.40703 0.41244 0.41687 0.41845 0.42494 0.44324 0.44558 0.45182 0.45727 0.45780 0.45875 0.46669 0.48026 0.48485 0.50708 0.56093 0.67746 0.74483 0.81628 0.99862 RFO step: Lambda=-1.52416722D-07. 1 2 3 0.00273377 0.00000429 0.00000000 0.00000232 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.85016 2.65511 2.37933 2.66347 1.87930 2.37455 2.71321 2.65122 2.80640 2.69972 2.69835 2.85820 2.08396 2.08097 2.68207 2.68037 2.65228 2.05783 2.65468 2.06286 2.68028 2.67664 2.79658 2.06929 2.06640 2.08877 2.08525 2.06923 2.66875 2.07044 2.66920 2.07341 2.67359 2.07036 2.67307 2.07054 2.07085 2.01078 1.88910 2.14201 2.05644 2.08447 2.14851 2.07057 2.06404 1.94673 1.87840 1.78722 1.95495 1.95604 1.93230 2.10256 2.10043 2.08019 2.09776 2.08858 2.09682 2.11163 2.11000 2.06150 2.07096 2.07498 2.13724 2.13623 1.93684 2.21003 2.11792 2.09460 2.07067 2.10404 2.09618 2.08296 1.93663 1.91458 1.90111 1.90798 1.89711 1.90611 2.09975 2.07936 2.10401 2.10392 2.08659 2.09267 2.09737 2.09161 2.09420 2.09349 2.09470 2.09499 2.09164 2.09637 2.09517 2.11325 1.96667 2.20327 1.56708 -0.58386 -2.62121 0.08187 -3.07234 0.00232 -3.13895 -0.17927 2.97524 2.98707 -0.14160 -3.07452 0.05380 0.04194 -3.11292 1.20632 -0.90366 -2.98912 -1.91137 2.26184 0.17638 -3.12324 0.02651 0.00547 -3.12796 3.12471 -0.02763 -0.00460 3.12625 -1.56991 1.57410 0.53682 -2.60235 2.72092 -0.41825 3.13902 0.01027 -0.00497 -3.13372 -3.13956 0.00255 0.00442 -3.13665 -0.00187 3.13738 3.13153 -0.01241 0.00005 3.13794 -3.13109 0.00681 -0.00273 3.14118 3.14033 0.00105 0.00363 -3.13429 -3.13948 0.00578 -3.13906 0.00287 0.00406 -3.13720 0.00303 -3.14151 3.13160 -0.01294 -0.00192 -3.13872 3.13915 0.00236 -0.00047 3.13822 -3.13912 -0.00042 -0.00008 -3.13878 3.13671 -0.00198 0.00009 -0.00008 -0.00007 0.00002 -0.00003 -0.00002 0.00004 0.00012 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00004 -0.00002 0.00004 0.00000 0.00003 0.00002 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 -0.00009 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00012 -0.00004 -0.00012 -0.00005 -0.00004 0.00013 -0.00009 0.00012 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00007 -0.00007 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 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0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00019 -0.00010 0.00021 -0.00007 0.00005 0.00004 0.00008 0.00007 0.00005 -0.00001 0.00005 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00008 -0.00001 -0.00002 0.00014 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00022 -0.00001 0.00010 0.00007 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00016 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00000 0.00001 0.00004 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00012 0.00005 -0.00012 0.00007 0.00018 -0.00003 -0.00015 0.00009 -0.00007 0.00000 0.00004 -0.00007 0.00001 0.00003 -0.00004 0.00001 0.00005 0.00002 -0.00008 0.00007 0.00011 -0.00018 -0.00007 -0.00004 0.00011 -0.00015 0.00018 -0.00003 0.00004 -0.00007 0.00002 0.00004 -0.00004 0.00000 -0.00022 0.00018 0.00007 -0.00003 0.00014 -0.00015 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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0.00001 -0.00001 0.00001 0.00001 0.00001 0.00022 0.00016 -0.00017 0.00002 -0.00003 0.00007 -0.00004 -0.00026 -0.00017 0.00000 0.00014 0.00016 0.00011 -0.00020 0.00016 0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00008 -0.00005 -0.00004 0.00002 0.00003 -0.00012 0.00014 -0.00002 0.00000 0.00004 -0.00004 0.00007 0.00004 -0.00011 -0.00029 0.00019 0.00001 0.00010 0.00020 -0.00022 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00016 -0.00003 -0.00014 0.00217 0.00228 0.00223 -0.00166 -0.00149 0.00007 -0.00008 0.00306 0.00259 0.00252 0.00205 -0.00239 -0.00221 -0.00184 -0.00166 -0.00334 -0.00341 -0.00327 -0.00387 -0.00394 -0.00379 -0.00027 -0.00035 0.00020 0.00012 0.00031 0.00038 -0.00013 -0.00007 0.00263 0.00254 0.00232 0.00222 0.00270 0.00260 -0.00023 -0.00037 -0.00013 -0.00027 0.00016 0.00016 0.00007 0.00006 -0.00015 0.00000 -0.00008 0.00008 0.00002 0.00003 -0.00004 -0.00003 0.00003 -0.00012 0.00013 -0.00002 0.00003 0.00002 -0.00007 -0.00008 0.00002 -0.00013 0.00013 -0.00003 0.00009 0.00000 0.00023 0.00014 0.00005 0.00001 0.00005 0.00001 0.00003 -0.00003 0.00011 0.00005 -0.00010 -0.00003 -0.00005 0.00001 2.85052 2.65493 2.37927 2.66339 1.87924 2.37449 2.71337 2.65135 2.80652 2.69977 2.69841 2.85816 2.08396 2.08095 2.68219 2.68030 2.65233 2.05780 2.65472 2.06280 2.68030 2.67666 2.79673 2.06930 2.06639 2.08874 2.08526 2.06917 2.66875 2.07045 2.66929 2.07341 2.67368 2.07036 2.67306 2.07055 2.07087 2.01078 1.88932 2.14217 2.05627 2.08450 2.14848 2.07064 2.06400 1.94647 1.87822 1.78722 1.95509 1.95620 1.93240 2.10236 2.10059 2.08023 2.09779 2.08857 2.09679 2.11160 2.11008 2.06145 2.07092 2.07500 2.13727 2.13611 1.93699 2.21001 2.11792 2.09463 2.07063 2.10411 2.09622 2.08285 1.93634 1.91477 1.90112 1.90808 1.89731 1.90589 2.09973 2.07936 2.10402 2.10388 2.08666 2.09265 2.09734 2.09166 2.09418 2.09352 2.09469 2.09496 2.09166 2.09637 2.09515 2.11341 1.96665 2.20313 1.56925 -0.58158 -2.61898 0.08021 -3.07383 0.00239 -3.13903 -0.17621 2.97783 2.98959 -0.13955 -3.07691 0.05159 0.04010 -3.11459 1.20298 -0.90707 -2.99238 -1.91524 2.25790 0.17259 -3.12352 0.02616 0.00567 -3.12784 3.12502 -0.02725 -0.00473 3.12618 -1.56728 1.57664 0.53914 -2.60012 2.72362 -0.41564 3.13879 0.00990 -0.00510 -3.13400 -3.13940 0.00271 0.00449 -3.13659 -0.00202 3.13738 3.13145 -0.01233 0.00007 3.13797 -3.13113 0.00677 -0.00269 3.14106 3.14046 0.00103 0.00366 -3.13427 -3.13955 0.00570 -3.13903 0.00274 0.00418 -3.13722 0.00311 -3.14150 3.13183 -0.01279 -0.00187 -3.13871 3.13920 0.00236 -0.00044 3.13819 -3.13901 -0.00037 -0.00018 -3.13881 3.13666 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.009931 0.002732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 14 15 15 15 16 16 17 17 18 18 19 19 20 7 12 12 21 36 21 6 12 15 9 10 8 22 23 16 17 13 24 14 25 13 14 21 26 27 28 29 30 18 31 19 32 20 33 20 34 35 1.5082 1.405 1.2591 1.4094 0.9945 1.2566 1.4358 1.403 1.4851 1.4286 1.4279 1.5125 1.1028 1.1012 1.4193 1.4184 1.4035 1.089 1.4048 1.0916 1.4183 1.4164 1.4799 1.095 1.0935 1.1053 1.1035 1.095 1.4122 1.0956 1.4125 1.0972 1.4148 1.0956 1.4145 1.0957 1.0958 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 21 6 6 12 5 5 9 1 1 1 8 8 22 7 7 16 6 6 13 6 6 14 13 13 14 1 1 2 9 9 11 10 10 11 5 5 5 28 28 29 8 8 18 8 8 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 36 12 15 15 9 10 10 8 22 23 22 23 23 16 17 17 13 24 24 14 25 25 14 21 21 2 5 5 11 26 26 11 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 4 11 11 115.2091 108.2373 122.7283 117.8252 119.4314 123.1003 118.635 118.2607 111.5397 107.6243 102.4001 112.0104 112.0728 110.7124 120.4679 120.346 119.186 120.1929 119.6668 120.1387 120.9875 120.8943 118.1154 118.6572 118.8878 122.4549 122.397 110.9729 126.6255 121.3479 120.0116 118.6404 120.5529 120.1021 119.3447 110.9607 109.6972 108.9258 109.3194 108.6961 109.212 120.3068 119.1383 120.5508 120.5457 119.5529 119.9014 120.1703 119.8407 119.9888 119.9483 120.0173 120.0339 119.8424 120.1129 120.0445 121.0801 112.6821 126.2379 -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 = 0.0001|-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 12 12 12 7 7 36 36 12 12 15 15 6 6 15 15 6 6 6 12 12 12 5 5 10 10 5 5 9 9 1 1 22 22 23 23 7 7 17 17 7 7 16 16 6 6 24 24 6 6 25 25 14 14 21 21 13 13 21 21 13 13 14 14 8 8 31 31 8 8 32 32 16 16 33 33 17 17 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 12 12 21 21 6 6 6 6 12 12 12 12 15 15 15 15 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 22 23 2 5 4 11 9 10 9 10 1 2 1 2 28 29 30 28 29 30 13 24 13 24 14 25 14 25 16 17 16 17 16 17 18 31 18 31 19 32 19 32 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 3 4 3 4 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 89.7871 -33.453 -150.1843 4.6908 -176.032 0.1331 -179.8488 -10.2716 170.4688 171.1466 -8.1131 -176.1569 3.0826 2.4031 -178.3574 69.117 -51.776 -171.2639 -109.5132 129.5937 10.1058 -178.9486 1.5186 0.3136 -179.2191 179.0325 -1.5831 -0.2633 179.1211 -89.9495 90.1893 30.7578 -149.1035 155.8975 -23.9638 179.8525 0.5882 -0.2847 -179.549 -179.8837 0.146 0.2533 -179.717 -0.1073 179.7584 179.4232 -0.7111 0.0029 179.7909 -179.3982 0.3899 -0.1563 179.9761 179.9275 0.06 0.208 -179.5817 -179.879 0.3313 -179.8546 0.1646 0.2326 -179.7482 0.1735 -179.995 179.4273 -0.7411 -0.1099 -179.8352 179.8603 0.135 -0.0271 179.807 -179.8583 -0.0243 -0.0048 -179.839 179.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282757 0.000000 8.600994 7.511873 0.000000 8.578311 6.980474 2.233456 0.000000 2.279486 2.355134 6.368791 6.532128 0.000000 3.638587 2.933760 4.975777 5.119979 1.431234 0.000000 1.468570 2.706833 9.829350 9.579379 3.636719 4.894813 0.000000 2.425077 3.296395 10.377805 10.006377 4.280060 5.487094 1.500779 0.000000 4.295346 2.782929 4.788291 4.320296 2.471918 1.411871 5.278427 5.740449 0.000000 4.697167 4.315451 4.111083 4.848471 2.457163 1.413480 6.066663 6.710849 2.443441 0.000000 6.402738 5.168182 2.361548 2.428942 4.236978 2.806004 7.555630 8.074606 2.427018 2.426463 0.000000 1.384073 1.213669 7.413947 7.240035 1.408190 2.489685 2.419964 3.148833 2.937582 3.744174 5.144485 0.000000 5.673436 4.088759 3.661691 2.933549 3.738036 2.424969 6.653585 7.094988 1.389260 2.805943 1.407488 4.320091 0.000000 5.984004 5.249591 2.719420 3.661268 3.730132 2.427226 7.293698 7.898446 2.805775 1.391732 1.403906 4.903430 2.430740 0.000000 2.571772 3.646484 6.965401 7.520436 1.488303 2.518210 4.026285 4.646534 3.808852 2.868932 5.118617 2.484796 4.931111 4.252885 0.000000 3.205152 3.105477 10.082358 9.450832 4.500270 5.445654 2.512731 1.403118 5.375373 6.770381 7.750466 3.362341 6.631358 7.800645 5.184489 0.000000 3.319714 4.627488 11.406585 11.168308 5.214312 6.506907 2.517974 1.401957 6.912234 7.613641 9.160727 4.284116 8.268823 8.862156 5.234028 2.428233 0.000000 4.446267 4.352653 10.866153 10.157077 5.572213 6.437404 3.796546 2.424164 6.298830 7.719214 8.584458 4.594815 7.461316 8.688722 6.161678 1.396686 2.799733 0.000000 4.530807 5.540799 12.104359 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3.444081 2.678466 2.165759 3.917032 4.225463 4.876879 6.528562 5.879523 7.309805 7.029766 4.661251 4.397066 5.717845 0.000000 4.806402 4.913684 4.799651 5.829951 2.696103 2.198003 6.284355 7.002039 3.452451 1.091616 3.424763 4.087950 3.902146 2.147184 2.439475 7.348196 7.703890 8.308163 8.625852 8.903395 4.684093 6.540368 6.746384 4.361651 0.000000 6.458573 4.554275 4.063408 2.590339 4.682727 3.448609 7.266589 7.725966 2.169424 3.905892 2.167864 5.054523 1.095023 3.425602 5.938907 7.209215 8.954341 8.035949 9.634117 9.220795 2.679118 6.854612 8.182800 2.498028 4.996977 0.000000 6.925886 6.349224 2.423899 4.018131 4.632014 3.454981 8.310635 8.972344 3.921600 2.170265 2.172559 5.903619 3.429315 1.093492 4.829098 9.038633 9.819074 9.925097 10.642208 10.692437 2.762319 8.364448 8.906147 5.010486 2.467718 4.327023 0.000000 3.265788 4.308164 6.919866 7.658650 2.145144 2.872151 4.739745 5.649110 4.252897 2.848691 5.231694 3.163116 5.234292 4.187763 1.105327 6.371592 6.198457 7.452680 7.306624 7.872703 6.625110 5.174416 4.928894 4.753575 2.235632 6.264205 4.651554 0.000000 3.501233 4.378175 6.691133 7.397734 2.127858 2.728711 4.957496 5.406323 4.060262 2.706836 5.000401 3.267203 5.002906 3.997574 1.103466 5.912223 5.843517 6.739357 6.680777 7.091619 6.378875 5.527910 5.376654 4.583923 2.203534 6.020527 4.484980 1.801781 0.000000 2.092609 3.798633 8.080239 8.526360 2.111715 3.404007 3.492384 4.128984 4.613299 3.899859 6.144468 2.544193 5.836671 5.299871 1.094991 4.968733 4.498050 5.945092 5.559332 6.203785 7.604777 4.210129 3.705507 4.794768 3.518149 6.766204 5.920249 1.787929 1.792163 0.000000 3.408387 2.625069 9.751626 8.888764 4.476231 5.206424 2.741720 2.174655 4.959813 6.589419 7.370740 3.254694 6.165740 7.536311 5.449016 1.095630 3.436903 2.183535 3.924023 3.446422 8.626989 2.513996 3.763802 4.064536 7.085287 6.352384 8.576928 6.306411 5.945307 5.142381 0.000000 3.420912 5.218403 11.900070 11.794921 5.509176 6.883098 2.746201 2.179647 7.518866 7.866742 9.683493 4.662713 8.904742 9.202723 5.328647 3.441368 1.097203 3.920894 2.178096 3.441498 11.138426 3.735808 2.467465 7.075449 7.740491 9.516285 9.996564 6.007150 5.838606 4.321546 4.341649 0.000000 5.401726 4.968275 11.242296 10.317029 6.392350 7.057473 4.719681 3.446977 6.791629 8.321039 8.988372 5.407889 7.836064 9.190168 7.147135 2.175895 3.919277 1.095586 3.441449 2.179790 10.135634 4.811477 5.567728 5.977841 8.779767 7.925588 10.179706 8.153840 7.355239 6.745951 2.514346 5.016476 0.000000 5.404495 6.708090 13.144091 12.902246 7.147961 8.366010 4.719793 3.449686 8.831693 9.358614 10.960504 6.351405 10.129886 10.593680 7.047848 3.924126 2.178083 3.441883 1.095681 2.180108 12.339575 5.547715 4.784198 8.321093 9.308897 10.628979 11.394786 7.916284 7.260873 6.134835 5.019696 2.507572 4.347731 0.000000 6.162952 6.614796 12.852247 12.253488 7.508691 8.440083 5.447840 3.935350 8.533530 9.554659 10.661525 6.642664 9.679519 10.589582 7.813373 3.443282 3.440879 2.181339 2.180360 1.095848 11.900465 5.950952 5.948734 7.880470 9.760828 9.956095 11.476868 8.826684 7.921469 7.147391 4.352949 4.346834 2.512202 2.511593 0.000000 9.696399 8.476810 0.994485 2.373011 7.425426 6.020217 10.904545 11.477970 5.693123 5.179544 3.253640 8.449647 4.446118 3.775089 7.991739 11.220408 12.491387 12.001317 13.198802 12.970151 1.962872 10.728887 11.645532 6.605303 5.790900 4.601234 3.389910 7.910266 7.673638 9.068525 10.548759 12.846526 11.986678 14.046219 13.661717 0.000000 0.7865495 0.1099803 0.1035784 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10022 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.729963622125 -972.646359406299 0.083604215826 -972.985627737594 -0.339268331295 -972.998306953590 -0.012679215996 -973.127703426771 -0.129396473180 -973.134480932041 -0.006777505270 -973.135365850243 -0.000884918202 -973.135524240545 -0.000158390302 -973.135550922279 -0.000026681733 -973.135746408895 -0.000195486617 -973.135749400830 -0.000002991935 -973.135747713914 0.000001686916 -973.135750069564 -0.000002355650 -973.135750125773 -0.000000056209 -973.135750129224 -0.000000003451 -973.135750129347 -0.000000000123 -973.135750129387 -0.000000000040 -973.135750129401 -0.000000000014 -973.135750129 18 9.694018738117e+02 -5.344212388056e+03 1.865733416153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14219741e+00 1.26523301e+00 9.48023962e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 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 -0.004654497 0.011307926 0.009596837 -0.003251939 -0.056934819 -0.030399973 -0.014283755 0.023407667 0.015570072 -0.006468025 -0.053655783 -0.048474566 0.004532720 0.005410121 0.003757111 0.015948533 0.001261608 0.005890653 0.005206493 -0.005074328 0.010949366 -0.000984364 -0.006214487 0.010195516 0.009362424 -0.011339395 -0.007630654 0.002671300 0.003583748 0.003378566 -0.003773873 -0.004617393 -0.004892579 -0.009845661 0.051997540 0.023272987 -0.004179670 -0.005377412 -0.005504848 -0.008917018 0.007601969 0.003474746 0.004904918 0.004033990 -0.000868168 -0.007328262 -0.008422073 -0.004309299 0.002081338 0.002669431 0.004324820 -0.002431963 -0.003111286 -0.009239880 0.007804957 0.007535539 0.001649337 0.006120868 0.002680009 -0.008529984 0.004758484 0.035091875 0.031808306 0.000672259 0.002185572 -0.000767928 0.004751174 -0.003925993 -0.004483616 -0.003611670 0.004463170 0.002631926 0.001399710 0.002131784 0.002282045 -0.000764998 0.000727562 0.000034708 0.000798583 -0.001286356 -0.000669840 -0.001275339 0.000728135 0.001574830 -0.002734733 -0.002124130 -0.000936682 -0.007992346 -0.004392040 -0.001238314 0.000529660 -0.000768861 0.000787278 0.000724714 0.001183085 0.005374744 -0.000691680 -0.001691370 -0.003947034 0.003846540 0.002962590 0.000377192 0.002931835 0.001185168 -0.003627025 0.004143286 -0.003212763 -0.001410648 0.056934819 0.013072348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.148784187512 -973.148946801778 -0.000162614266 -973.148946360013 0.000000441765 -973.149231451082 -0.000285091069 -973.149229044636 0.000002406446 -973.149233508449 -0.000004463813 -973.149235130453 -0.000001622005 -973.149235208443 -0.000000077990 -973.149235208800 -0.000000000357 -973.149235209288 -0.000000000488 -973.149235209339 -0.000000000050 -973.149235209350 -0.000000000011 -973.149235209 12 9.684729125625e+02 -5.296768057107e+03 1.842573270276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.811214 -18.804000 -18.760451 -18.757973 -14.068896 -10.059802 -10.031245 -9.971551 -9.964838 -9.940222 -9.924710 -9.924029 -9.919937 -9.918847 -9.916322 -9.915798 -9.915733 -9.915197 -9.913439 -9.911418 -9.908286 -1.019647 -1.007854 -0.936419 -0.926895 -0.890209 -0.789127 -0.785163 -0.718833 -0.702968 -0.691297 -0.682336 -0.662314 -0.644329 -0.609254 -0.569476 -0.555833 -0.551244 -0.534061 -0.515039 -0.489755 -0.480671 -0.468099 -0.454960 -0.441076 -0.426078 -0.420350 -0.416466 -0.412859 -0.406960 -0.395529 -0.393869 -0.392167 -0.382830 -0.380795 -0.370609 -0.367373 -0.363951 -0.354796 -0.338552 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85929 0.94859 0.90120 0.99030 1.20152 1.22156 0.21236 0.41566 0.42421 1.13250 0.85919 0.96936 0.86736 1.26759 1.03989 1.08219 0.44127 0.26813 0.37011 1.13236 0.85939 0.95210 0.89387 1.01649 1.19163 1.23639 0.24697 0.43663 0.48076 1.13254 0.85916 0.97526 0.85725 1.26669 1.07279 1.03446 0.43413 0.30901 0.31396 1.15915 0.83110 0.81681 0.72799 0.97545 0.99445 1.11676 0.13484 0.12871 0.33668 1.17444 0.81407 0.76709 0.33133 0.81628 0.90600 0.83152 -0.07686 -0.03057 0.06281 1.17442 0.81405 0.74387 0.71563 0.75707 0.88245 0.94978 0.07559 0.17531 0.18472 1.17439 0.81404 0.75813 0.36593 0.85420 0.83951 0.89578 -0.00173 0.01386 -0.18189 1.17434 0.81404 0.75146 0.55694 0.94246 0.87756 0.80917 0.09293 0.15458 0.13960 1.17432 0.81406 0.74728 0.54716 0.90054 0.88337 0.85091 0.02048 0.19026 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0.000010453 -0.000016086 0.000023412 0.000019104 -0.000007000 -0.000152286 -0.000063415 -0.000037553 -0.000017613 -0.000000040 0.000002313 -0.000014527 0.000004996 -0.000003127 -0.000021778 0.000004210 0.000008228 -0.000002582 -0.000003071 0.000001359 -0.000003440 0.000001087 0.000001689 -0.000002312 -0.000005859 -0.000006212 -0.000008655 -0.000004733 -0.000004737 0.000019441 0.000002281 -0.000001887 -0.000017882 0.000010499 -0.000018334 -0.000003266 -0.000003345 0.000000909 0.000007038 0.000005526 0.000005613 -0.000000300 -0.000007663 -0.000007404 0.000009076 0.000006329 -0.000002128 0.000007428 -0.000001016 -0.000008572 0.000016793 0.000020571 0.000021123 270.17549999999983 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269005 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7662.inp" -scrdir="/scratch/" chk=000269005-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000332 0.000067 0.082225 0.028771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.098499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.5726068377 240 564 240 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335605 0.000000 8.752303 7.631602 0.000000 8.660507 7.005559 2.322508 0.000000 2.313761 2.379347 6.467996 6.581928 0.000000 3.679114 2.937613 5.078340 5.162530 1.435769 0.000000 1.508238 2.740431 9.992298 9.649529 3.693955 4.944163 0.000000 2.497495 3.407631 10.583842 10.147536 4.422224 5.610455 1.512493 0.000000 4.367094 2.797793 4.865396 4.319771 2.518480 1.428629 5.342518 5.905201 0.000000 4.757557 4.349274 4.190266 4.890664 2.462788 1.427907 6.147304 6.832823 2.451870 0.000000 6.506225 5.235903 2.405257 2.442850 4.294771 2.859971 7.664765 8.248044 2.460252 2.450025 0.000000 1.405023 1.259090 7.532946 7.292679 1.402965 2.491559 2.460493 3.266199 2.982121 3.763948 5.217829 0.000000 5.761239 4.131788 3.714798 2.916838 3.788672 2.455131 6.737442 7.268748 1.403528 2.810932 1.418345 4.382352 0.000000 6.066011 5.306123 2.785486 3.711510 3.759570 2.465334 7.392728 8.040708 2.828123 1.404796 1.416416 4.950539 2.438197 0.000000 2.636234 3.691010 7.001137 7.537480 1.485082 2.501491 4.138974 4.834937 3.837525 2.819754 5.125407 2.494270 4.948487 4.219966 0.000000 3.350046 3.309900 10.387048 9.690190 4.754492 5.680037 2.545384 1.419290 5.659652 6.991583 8.031245 3.584963 6.920968 8.045113 5.464709 0.000000 3.349922 4.730058 11.573918 11.298378 5.323494 6.602709 2.543062 1.418389 7.067301 7.692575 9.306594 4.367801 8.430200 8.962057 5.389105 2.447362 0.000000 4.589925 4.577033 11.198316 10.453424 5.853731 6.706361 3.842961 2.455965 6.640822 7.957828 8.906200 4.828180 7.810946 8.955525 6.466991 1.412244 2.823694 0.000000 4.591685 5.691100 12.308709 11.960996 6.326348 7.505584 3.843353 2.458318 7.876743 8.581822 10.072964 5.436667 9.176611 9.789106 6.404829 2.828454 1.412479 2.448324 0.000000 5.101676 5.629444 12.134536 11.570927 6.557945 7.552668 4.351993 2.839502 7.689862 8.703246 9.891163 5.629593 8.899116 9.787235 6.887438 2.450392 2.447623 1.414801 1.414529 0.000000 7.973047 6.581731 1.409448 1.256558 5.774400 4.339267 9.094932 9.648897 3.797528 3.820730 1.479885 6.663779 2.495956 2.538900 6.571164 9.339768 10.727405 10.153012 11.444019 11.179619 0.000000 2.120873 2.343603 9.857300 9.311522 3.905849 4.955891 1.102784 2.180362 5.103563 6.252867 7.491777 2.539193 6.447691 7.390078 4.654473 2.718567 3.416669 4.105797 4.599629 4.875059 8.865862 0.000000 2.049568 3.696245 10.713130 10.503556 4.335103 5.663062 1.101201 2.179922 6.206016 6.750255 8.440949 3.261202 7.599252 8.051446 4.496340 3.437743 2.691046 4.612101 4.087516 4.872953 9.888848 1.813223 0.000000 4.068884 2.068817 5.834043 4.976272 2.763775 2.183307 4.774846 5.267329 1.088959 3.441834 3.444081 2.678465 2.165759 3.917032 4.225463 4.876878 6.528561 5.879522 7.309805 7.029765 4.661252 4.397066 5.717844 0.000000 4.806402 4.913684 4.799651 5.829952 2.696102 2.198003 6.284355 7.002039 3.452452 1.091617 3.424764 4.087950 3.902146 2.147184 2.439475 7.348196 7.703890 8.308163 8.625852 8.903395 4.684093 6.540368 6.746384 4.361651 0.000000 6.458574 4.554275 4.063408 2.590339 4.682727 3.448609 7.266589 7.725966 2.169424 3.905892 2.167863 5.054523 1.095023 3.425602 5.938907 7.209215 8.954341 8.035950 9.634117 9.220795 2.679118 6.854612 8.182800 2.498029 4.996977 0.000000 6.925886 6.349225 2.423900 4.018132 4.632014 3.454981 8.310635 8.972344 3.921600 2.170265 2.172560 5.903619 3.429315 1.093493 4.829098 9.038633 9.819074 9.925097 10.642209 10.692437 2.762320 8.364448 8.906148 5.010486 2.467718 4.327023 0.000000 3.265789 4.308165 6.919866 7.658651 2.145144 2.872151 4.739745 5.649111 4.252897 2.848692 5.231695 3.163116 5.234292 4.187763 1.105328 6.371593 6.198457 7.452681 7.306625 7.872703 6.625111 5.174417 4.928894 4.753576 2.235631 6.264206 4.651554 0.000000 3.501232 4.378174 6.691134 7.397734 2.127857 2.728711 4.957495 5.406323 4.060262 2.706837 5.000402 3.267203 5.002906 3.997574 1.103465 5.912223 5.843517 6.739357 6.680777 7.091619 6.378876 5.527910 5.376654 4.583922 2.203534 6.020527 4.484980 1.801781 0.000000 2.092610 3.798633 8.080239 8.526360 2.111715 3.404007 3.492385 4.128984 4.613299 3.899859 6.144468 2.544193 5.836671 5.299870 1.094991 4.968734 4.498050 5.945093 5.559333 6.203785 7.604778 4.210130 3.705508 4.794768 3.518149 6.766205 5.920249 1.787929 1.792162 0.000000 3.408387 2.625069 9.751626 8.888764 4.476232 5.206425 2.741720 2.174655 4.959813 6.589419 7.370740 3.254695 6.165740 7.536311 5.449016 1.095630 3.436903 2.183535 3.924022 3.446422 8.626990 2.513996 3.763802 4.064536 7.085287 6.352384 8.576929 6.306412 5.945306 5.142381 0.000000 3.420912 5.218402 11.900070 11.794922 5.509176 6.883099 2.746201 2.179647 7.518866 7.866742 9.683493 4.662713 8.904742 9.202723 5.328647 3.441369 1.097203 3.920895 2.178097 3.441498 11.138427 3.735808 2.467464 7.075449 7.740491 9.516286 9.996564 6.007150 5.838606 4.321546 4.341649 0.000000 5.401726 4.968275 11.242295 10.317029 6.392351 7.057473 4.719682 3.446977 6.791629 8.321039 8.988372 5.407890 7.836064 9.190168 7.147135 2.175895 3.919278 1.095586 3.441449 2.179790 10.135634 4.811477 5.567728 5.977840 8.779767 7.925588 10.179706 8.153841 7.355239 6.745951 2.514346 5.016477 0.000000 5.404495 6.708090 13.144091 12.902246 7.147961 8.366010 4.719793 3.449687 8.831693 9.358614 10.960504 6.351406 10.129885 10.593679 7.047848 3.924126 2.178084 3.441883 1.095681 2.180107 12.339575 5.547715 4.784197 8.321092 9.308896 10.628979 11.394786 7.916285 7.260872 6.134834 5.019696 2.507573 4.347732 0.000000 6.162952 6.614796 12.852247 12.253488 7.508692 8.440083 5.447841 3.935349 8.533530 9.554659 10.661526 6.642664 9.679518 10.589582 7.813372 3.443282 3.440879 2.181339 2.180360 1.095848 11.900466 5.950952 5.948733 7.880469 9.760828 9.956095 11.476868 8.826684 7.921468 7.147390 4.352949 4.346834 2.512202 2.511592 0.000000 9.696399 8.476810 0.994485 2.373011 7.425426 6.020217 10.904545 11.477970 5.693122 5.179543 3.253639 8.449647 4.446118 3.775089 7.991739 11.220408 12.491387 12.001316 13.198802 12.970151 1.962871 10.728887 11.645532 6.605304 5.790900 4.601233 3.389910 7.910266 7.673638 9.068525 10.548759 12.846525 11.986678 14.046218 13.661716 0.000000 C16H15NO4 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 0 270.17549999999983 AuxInfo=1/0/N:15,20,18,19,16,17,13,14,9,10,7,8,11,6,21,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1OO1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s6;s6;;s1s2s5;s9s11;s10s11;s5;s8;s8;s16;s17;s18s19;s3s4s11;s7;s7;s9;s10;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7865494 0.1099803 0.1035784 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= 63321 LenC2= 10022 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.743677050707 -972.562504500754 0.181172549953 -972.978066577898 -0.415562077144 -972.986995446931 -0.008928869033 -973.080892644352 -0.093897197420 -973.147449581030 -0.066556936678 -973.148621209446 -0.001171628416 -973.149039059131 -0.000417849685 -973.149121856240 -0.000082797109 -973.149127148332 -0.000005292092 -973.149230826703 -0.000103678371 -973.149233327089 -0.000002500386 -973.149231608585 0.000001718504 -973.149234378321 -0.000002769736 -973.149234514822 -0.000000136501 -973.149234517233 -0.000000002411 -973.149234517401 -0.000000000168 -973.149234517424 -0.000000000023 -973.149234517452 -0.000000000028 -973.149234517 19 9.684729439705e+02 -5.296768116742e+03 1.842573331416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.11D+02 1.86D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.57D+02 2.61D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.68D-01 1.00D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.68D-04 2.47D-03. 89 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.71D-08 4.36D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.37D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.06D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.640 21.583 186.829 -5.307 -12.336 123.195 480.239 62.182 411.873 -13.156 -53.254 230.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.900S 2018-02-28T21:59:23.000+01:00 -18.81120 -18.80400 -18.76045 -18.75797 -14.06890 -10.05980 -10.03124 -9.97155 -9.96485 -9.94022 -9.92471 -9.92405 -9.91993 -9.91884 -9.91633 -9.91579 -9.91574 -9.91520 -9.91344 -9.91142 -9.90828 -1.01964 -1.00785 -0.93641 -0.92689 -0.89021 -0.78912 -0.78516 -0.71883 -0.70297 -0.69130 -0.68234 -0.66231 -0.64433 -0.60925 -0.56947 -0.55584 -0.55124 -0.53406 -0.51503 -0.48975 -0.48066 -0.46809 -0.45496 -0.44108 -0.42608 -0.42035 -0.41647 -0.41286 -0.40696 -0.39553 -0.39387 -0.39217 -0.38283 -0.38080 -0.37061 -0.36738 -0.36395 -0.35479 -0.33855 -0.33331 -0.33218 -0.31883 -0.31559 -0.30938 -0.30179 -0.27808 -0.26783 -0.26070 -0.23938 -0.23688 -0.23429 -0.23186 -0.22791 -0.20826 -0.08692 -0.05669 -0.04619 -0.04578 -0.02676 0.01705 0.04316 0.04525 0.06155 0.08694 0.08989 0.09536 0.09744 0.10409 0.11087 0.12345 0.13006 0.13231 0.13694 0.14312 0.14655 0.15249 0.15472 0.16044 0.16757 0.17036 0.17588 0.17956 0.19062 0.19849 0.20544 0.21466 0.22308 0.22868 0.23336 0.24772 0.25747 0.25937 0.26595 0.26880 0.27696 0.28160 0.28218 0.29254 0.30271 0.30471 0.31185 0.31387 0.32236 0.33158 0.33734 0.33863 0.34043 0.34534 0.35506 0.36022 0.36262 0.36980 0.37627 0.38009 0.38315 0.39202 0.39463 0.39932 0.40442 0.40516 0.41275 0.42122 0.42687 0.42905 0.43209 0.43866 0.45241 0.45422 0.46937 0.47380 0.48815 0.49143 0.49924 0.51851 0.52680 0.53959 0.56879 0.60000 0.60143 0.61014 0.61515 0.61974 0.62632 0.64488 0.65227 0.65388 0.65928 0.66730 0.68728 0.69392 0.70732 0.71825 0.76407 0.77211 0.79722 0.80559 0.82126 0.82874 0.83476 0.84681 0.86452 0.87229 0.89237 0.90718 0.91080 0.92527 0.94311 0.96354 0.96889 0.97674 0.98485 1.00470 1.02551 1.03630 1.04862 1.05234 1.07221 1.09667 1.10668 1.11077 1.11776 1.14661 1.17044 1.20381 1.20848 1.23582 1.30551 1.31159 1.32733 1.34095 1.40694 1.45967 1.49052 1.51207 1.58389 1.71145 1.72816 1.75931 22.25443 22.30401 22.37982 22.48279 22.51289 22.54339 22.54757 22.56816 22.58144 22.58771 22.64472 22.64631 22.66465 22.73250 22.76725 22.77519 31.50432 41.46509 41.51747 41.54704 41.55059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 -0.307075 -0.297582 -0.446582 -0.255264 -0.221796 0.403769 -0.472858 0.467399 -0.313024 -0.352602 0.271890 0.325549 -0.370643 -0.349968 -0.667181 -0.366301 -0.384492 -0.227021 -0.226007 -0.231274 0.102216 0.247635 0.223482 0.311439 0.250502 0.269468 0.271913 0.236806 0.240684 0.292033 0.269698 0.232720 0.230443 0.228427 0.231376 0.382224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.307075 -0.297582 -0.064358 -0.255264 -0.221796 0.403769 -0.001742 0.467399 -0.001585 -0.102100 0.271890 0.325549 -0.101176 -0.078054 0.102341 -0.096604 -0.151773 0.003421 0.002420 0.000103 0.102216 0.00000 1.26920736e+00 1.40123215e+00 -7.61361968e-01 3.03639512e+02 2.15834647e+01 1.86828961e+02 -5.30717687e+00 -1.23362558e+01 1.23194870e+02 -4.8220 -0.0004 0.0003 0.0006 3.0215 6.1399 14.9598 17.3798 33.3135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9129 16.9472 33.1799 39.6913 59.6520 75.4715 93.5619 111.7156 152.1887 178.8375 211.6814 231.5884 241.0558 269.8956 305.0483 332.2172 352.3154 387.1164 404.6439 414.4003 418.7828 449.9260 489.0873 503.4380 514.7272 570.7466 587.5223 593.6773 611.8346 617.2140 635.8065 687.1777 693.1677 702.9670 708.1685 758.0190 761.7373 771.6218 816.3355 830.1227 837.1716 859.6703 878.9109 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