Gaussian 09 GINC-KIMIK2024 CBGUSER 000236088 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5805.inp" -scrdir="/scratch/" chk=000236088.chk nprocshared=4 mem=7GB #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 000236088 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 4 7 8 9 9 5 8 17 6 18 19 7 20 21 22 23 24 25 10 11 12 13 14 15 26 16 27 28 29 30 16 31 32 1.4468 1.4533 1.4574 1.3811 1.215 1.5354 1.5387 1.1104 1.5372 1.1035 1.1096 1.5342 1.1041 1.1031 1.1012 1.1016 1.1062 1.1026 1.4774 1.4095 1.4121 1.4095 1.4879 1.39 1.0956 1.3919 1.0891 1.1045 1.0958 1.1046 1.4027 1.0881 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 1 1 1 6 6 22 2 2 2 4 4 24 2 2 3 9 9 11 10 10 13 10 10 15 11 11 16 11 11 11 28 28 29 12 12 16 13 13 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 9 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 24 25 24 25 25 3 10 10 11 12 12 13 14 14 15 26 26 16 27 27 28 29 30 29 30 30 16 31 31 15 32 32 110.038 117.5626 107.1445 106.3605 104.2599 114.0114 113.6439 110.604 105.4986 110.8057 111.7025 111.0623 111.9016 105.9746 105.6146 111.0031 111.1658 111.2954 111.6125 106.2461 108.0358 106.3659 104.1258 113.3103 113.9118 110.3604 108.7685 102.1794 110.1281 111.2685 113.4889 110.4041 120.2897 112.8813 126.8288 125.0431 115.1825 119.7744 118.8179 121.9424 119.2398 120.7267 118.8302 120.4432 120.8507 119.3915 119.7578 111.263 113.6781 111.1246 107.6126 105.0944 107.6178 119.5314 120.3203 120.1484 120.299 119.9724 119.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 9 9 9 8 8 1 1 1 8 8 8 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 3 3 9 9 12 12 9 9 11 11 10 10 14 14 10 10 10 13 13 13 10 10 26 26 11 11 27 27 12 12 31 31 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 7 7 7 8 8 8 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 17 6 22 23 4 24 25 3 10 6 18 19 6 18 19 6 18 19 2 24 25 2 24 25 2 24 25 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 13 14 13 14 15 26 15 26 16 27 16 27 28 29 30 28 29 30 16 31 16 31 15 32 15 32 13 32 13 32 -19.4599 102.8416 -140.2202 12.6171 -109.3448 134.0508 89.0458 -153.2262 -35.9055 -0.2663 179.6167 18.3186 -101.9682 140.1207 -99.0768 140.6365 22.7253 132.9296 12.6428 -105.2684 146.0423 34.2416 -91.004 -96.1113 152.088 26.8423 33.4217 -78.379 156.3754 -10.5893 110.1565 -131.809 109.5287 -129.7254 -11.6909 -132.2627 -11.5169 106.5177 -0.6323 116.9465 -115.7913 -121.1873 -3.6085 123.6537 120.2969 -122.1242 5.1379 0.6795 -179.3152 -179.4468 0.5585 179.9198 -0.1283 -0.0857 179.8661 -179.9416 0.0768 0.0634 -179.9182 0.0571 -179.9743 -179.896 0.0726 57.7797 179.4595 -58.9582 -122.2686 -0.5889 120.9934 -0.0102 -179.99 179.9711 -0.0086 -0.0045 179.9809 -179.973 0.0124 -0.0194 179.9951 179.9604 -0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7410 LenP2D= 24420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00082 0.00282 0.00440 0.00933 0.01038 0.01545 0.01698 0.01953 0.02038 0.02066 0.02083 0.02121 0.02136 0.02161 0.02359 0.02756 0.03031 0.04041 0.04824 0.05015 0.05230 0.05501 0.05657 0.05893 0.06261 0.06450 0.06675 0.06884 0.07291 0.07307 0.07506 0.08073 0.09642 0.11346 0.11402 0.11558 0.13627 0.15075 0.15960 0.15985 0.16001 0.16001 0.16005 0.16029 0.16087 0.19266 0.21132 0.21990 0.22275 0.22662 0.23596 0.24376 0.25008 0.25458 0.26339 0.27616 0.28419 0.29686 0.31019 0.32191 0.32599 0.32908 0.33080 0.33185 0.33233 0.33274 0.33359 0.33470 0.33486 0.33616 0.33848 0.34152 0.34180 0.34199 0.34733 0.34911 0.35035 0.36086 0.37086 0.39091 0.40812 0.41129 0.43352 0.45181 0.46034 0.47570 0.51057 0.57678 0.89786 RFO step: Lambda=-7.19024456D-09. 1 2 0.00105427 0.00000070 0.00000053 0.00000023 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 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 2.81737 2.81575 2.82276 2.64577 2.38076 2.92202 2.91313 2.08927 2.93113 2.08863 2.08167 2.91388 2.08767 2.08442 2.08530 2.09475 2.08096 2.08434 2.82987 2.71113 2.69280 2.68551 2.86969 2.65561 2.06866 2.66603 2.07153 2.08563 2.08558 2.08505 2.67146 2.06915 2.07092 1.89817 2.04439 1.84987 1.84959 1.87852 2.00648 1.96470 1.90597 1.79737 1.91571 1.96416 1.92430 1.96185 1.89881 1.78512 1.92519 1.96435 1.93860 1.96209 1.88798 1.85026 1.87532 1.89407 1.98846 1.94455 1.90704 1.92747 1.83315 1.90936 1.91045 1.94859 1.93151 2.13024 1.98923 2.16368 2.20036 1.99041 2.09242 2.04779 2.18059 2.05481 2.12073 2.05092 2.11153 2.13664 2.06507 2.08148 1.94870 1.92242 1.94772 1.89736 1.84722 1.89801 2.07849 2.09912 2.10558 2.09031 2.09177 2.10110 -0.16140 1.97827 -2.26738 -0.25422 -2.38663 1.83641 1.79815 -2.42699 -0.35326 -0.01923 3.11412 0.50669 -1.54248 2.62337 -1.52994 2.70408 0.58674 2.55583 0.50667 -1.61067 2.88232 0.87234 -1.27241 -1.36407 2.90913 0.76439 0.86334 -1.14664 2.99180 -0.64594 1.41745 -2.75542 1.39715 -2.82265 -0.71233 -2.76420 -0.70081 1.40951 0.56097 2.61951 -1.49635 -1.49287 0.56567 2.73300 2.67201 -1.55264 0.61470 0.04723 -3.09468 -3.10279 0.03849 -3.14050 0.00357 0.00142 -3.13769 3.13922 -0.00066 -0.00266 3.14064 0.00070 -3.14093 3.14000 -0.00164 1.01811 3.12790 -1.04532 -2.12099 -0.01120 2.09876 0.00170 -3.13944 3.14152 0.00038 -0.00167 3.14062 3.13997 -0.00092 0.00045 3.14134 3.14159 -0.00070 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 -0.00007 0.00009 -0.00008 0.00004 -0.00010 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00005 -0.00016 0.00000 0.00011 0.00006 -0.00008 -0.00002 0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00009 0.00000 0.00005 0.00000 0.00003 0.00012 0.00013 -0.00009 -0.00013 0.00001 -0.00003 0.00006 -0.00006 -0.00006 0.00003 0.00000 0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00136 -0.00138 -0.00136 0.00126 0.00128 0.00130 -0.00012 -0.00009 -0.00012 -0.00012 -0.00013 0.00091 0.00096 0.00088 0.00091 0.00096 0.00088 0.00072 0.00078 0.00070 0.00053 0.00055 0.00050 0.00046 0.00048 0.00042 0.00066 0.00068 0.00063 -0.00014 -0.00012 -0.00015 -0.00021 -0.00019 -0.00022 -0.00018 -0.00016 -0.00019 -0.00067 -0.00051 -0.00064 -0.00059 -0.00043 -0.00057 -0.00066 -0.00050 -0.00064 -0.00044 -0.00037 -0.00045 -0.00038 0.00007 0.00003 0.00000 -0.00004 -0.00006 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00007 -0.00004 -0.00007 -0.00011 -0.00008 -0.00011 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 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0.00006 -0.00006 -0.00008 0.00000 0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00142 -0.00144 -0.00143 0.00125 0.00124 0.00124 -0.00002 -0.00003 -0.00007 -0.00018 -0.00019 0.00103 0.00104 0.00101 0.00106 0.00107 0.00104 0.00086 0.00088 0.00084 0.00058 0.00062 0.00056 0.00045 0.00049 0.00042 0.00068 0.00072 0.00066 -0.00029 -0.00023 -0.00026 -0.00036 -0.00030 -0.00033 -0.00031 -0.00025 -0.00028 -0.00058 -0.00037 -0.00055 -0.00057 -0.00036 -0.00054 -0.00053 -0.00033 -0.00050 -0.00037 -0.00025 -0.00039 -0.00027 0.00017 0.00009 0.00005 -0.00004 -0.00012 -0.00009 -0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00004 -0.00027 -0.00022 -0.00026 -0.00035 -0.00030 -0.00035 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 2.81746 2.81572 2.82288 2.64569 2.38078 2.92189 2.91313 2.08924 2.93112 2.08864 2.08167 2.91390 2.08767 2.08441 2.08532 2.09476 2.08095 2.08434 2.82989 2.71111 2.69279 2.68550 2.86968 2.65561 2.06866 2.66603 2.07153 2.08561 2.08559 2.08508 2.67147 2.06915 2.07092 1.89818 2.04432 1.84973 1.84963 1.87840 2.00651 1.96483 1.90601 1.79728 1.91568 1.96422 1.92435 1.96185 1.89883 1.78513 1.92515 1.96441 1.93867 1.96204 1.88795 1.85034 1.87549 1.89402 1.98836 1.94453 1.90698 1.92753 1.83309 1.90928 1.91045 1.94864 1.93153 2.13026 1.98925 2.16365 2.20033 1.99043 2.09242 2.04780 2.18055 2.05483 2.12072 2.05093 2.11153 2.13663 2.06506 2.08150 1.94872 1.92243 1.94770 1.89738 1.84722 1.89797 2.07849 2.09911 2.10558 2.09031 2.09178 2.10110 -0.16282 1.97682 -2.26881 -0.25298 -2.38540 1.83765 1.79813 -2.42702 -0.35333 -0.01940 3.11392 0.50772 -1.54144 2.62438 -1.52889 2.70515 0.58777 2.55669 0.50754 -1.60983 2.88290 0.87296 -1.27185 -1.36363 2.90962 0.76481 0.86402 -1.14592 2.99246 -0.64623 1.41722 -2.75568 1.39679 -2.82295 -0.71266 -2.76450 -0.70105 1.40923 0.56039 2.61913 -1.49689 -1.49344 0.56530 2.73246 2.67148 -1.55297 0.61419 0.04686 -3.09493 -3.10318 0.03821 -3.14033 0.00366 0.00147 -3.13773 3.13911 -0.00075 -0.00267 3.14066 0.00065 -3.14097 3.14002 -0.00159 1.01784 3.12769 -1.04558 -2.12134 -0.01150 2.09841 0.00167 -3.13945 3.14146 0.00034 -0.00165 3.14063 3.13997 -0.00094 0.00047 3.14137 3.14159 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004576 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951045e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 4 7 8 9 9 5 8 17 6 18 19 7 20 21 22 23 24 25 10 11 12 13 14 15 26 16 27 28 29 30 16 31 32 1.4909 1.49 1.4937 1.4001 1.2598 1.5463 1.5416 1.1056 1.5511 1.1053 1.1016 1.542 1.1047 1.103 1.1035 1.1085 1.1012 1.103 1.4975 1.4347 1.425 1.4211 1.5186 1.4053 1.0947 1.4108 1.0962 1.1037 1.1036 1.1034 1.4137 1.0949 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 1 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 1 1 1 6 6 22 2 2 2 4 4 24 2 2 3 9 9 11 10 10 13 10 10 15 11 11 16 11 11 11 28 28 29 12 12 16 13 13 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 9 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 24 25 24 25 25 3 10 10 11 12 12 13 14 14 15 26 26 16 27 27 28 29 30 29 30 30 16 31 31 15 32 32 108.757 117.1347 105.99 105.9736 107.6314 114.963 112.5693 109.2039 102.982 109.7623 112.5383 110.2545 112.4055 108.794 102.2799 110.305 112.5492 111.0738 112.4194 108.1735 106.012 107.448 108.5224 113.9306 111.4144 109.2651 110.4357 105.0317 109.3985 109.4607 111.6461 110.6671 122.054 113.9744 123.9698 126.0712 114.0421 119.8866 117.3294 124.9386 117.7318 121.5091 117.5091 120.9818 122.4203 118.3196 119.2601 111.6522 110.1465 111.5959 108.7106 105.8379 108.7479 119.0885 120.2706 120.6409 119.7659 119.8497 120.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 9 9 9 8 8 1 1 1 8 8 8 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 3 3 9 9 12 12 9 9 11 11 10 10 14 14 10 10 10 13 13 13 10 10 26 26 11 11 27 27 12 12 31 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 7 7 7 8 8 8 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 17 6 22 23 4 24 25 3 10 6 18 19 6 18 19 6 18 19 2 24 25 2 24 25 2 24 25 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 13 14 13 14 15 26 15 26 16 27 16 27 28 29 30 28 29 30 16 31 16 31 15 32 15 32 13 32 13 -9.2473 113.3463 -129.9112 -14.566 -136.744 105.2187 103.0267 -139.0563 -20.2404 -1.1017 178.4259 29.031 -88.3776 150.3079 -87.6594 154.9321 33.6175 146.4385 29.0299 -92.2847 165.1447 49.9813 -72.9035 -78.1556 166.681 43.7962 49.4659 -65.6974 171.4178 -37.0097 81.2138 -157.8738 80.0506 -161.7258 -40.8135 -158.3768 -40.1533 80.759 32.1411 150.0866 -85.7343 -85.5352 32.4103 156.5893 153.095 -88.9595 35.2195 2.7059 -177.3121 -177.777 2.2051 -179.9373 0.2048 0.0816 -179.7763 179.8641 -0.0379 -0.1526 179.9454 0.0404 -179.9623 179.9088 -0.0939 58.3335 179.2157 -59.8924 -121.5239 -0.6417 120.2503 0.0974 -179.8769 179.996 0.0217 -0.0955 179.9444 179.9072 -0.0529 0.0256 179.9854 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583583 0.000000 4.608679 2.253108 0.000000 1.446773 2.436149 3.295247 0.000000 2.400026 3.348566 3.130912 1.535368 0.000000 2.417987 4.523489 4.299476 2.445766 1.537222 0.000000 1.453324 4.591048 5.046344 2.376174 2.446729 1.534217 0.000000 2.390618 1.457400 2.679322 1.538745 2.578336 3.382836 3.255128 0.000000 4.543614 1.381093 1.215038 3.205982 3.543661 4.843904 5.308642 2.427788 0.000000 5.797145 2.382655 2.410662 4.453129 4.844148 6.236828 6.689415 3.735746 1.477446 0.000000 6.212665 2.826265 3.689518 4.996572 5.700564 7.099369 7.316622 4.282905 2.561403 1.409452 0.000000 6.900805 3.652873 2.823195 5.498026 5.560974 6.942997 7.629718 4.865329 2.439721 1.412077 2.440734 0.000000 7.586707 4.233624 4.837171 6.358124 6.987364 8.427447 8.698887 5.690853 3.821358 2.426582 1.409462 2.790085 0.000000 5.549249 2.567506 4.259463 4.571067 5.624555 6.910061 6.816984 3.864205 3.045470 2.533693 1.487938 3.819605 2.499871 0.000000 8.145754 4.816314 4.213104 6.747795 6.865179 8.285594 8.950294 6.129911 3.738720 2.435513 2.822337 1.389980 2.423840 4.309899 0.000000 8.442319 5.044581 5.046156 7.112964 7.487797 8.947087 9.423601 6.472681 4.276029 2.802891 2.436363 2.412847 1.391861 3.786687 1.402742 0.000000 2.029174 2.518467 3.714982 1.110393 2.226612 3.316714 3.193969 2.191633 3.342489 4.307225 4.617671 5.419223 5.905618 4.088573 6.540155 6.743869 0.000000 3.017815 3.926109 3.668247 2.186014 1.103493 2.190890 3.125418 3.435395 4.005787 5.102954 5.906440 5.725126 7.092260 5.896306 6.934532 7.539056 2.383394 0.000000 3.284643 3.165062 2.249292 2.201952 1.109615 2.206086 3.298218 2.641908 2.959272 4.278161 5.339998 4.803228 6.580000 5.520625 6.146378 6.920328 2.892543 1.767176 0.000000 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4.329037 4.874620 6.540636 6.825573 8.118493 8.846483 5.822380 3.863820 2.439238 1.421108 2.797279 0.000000 5.985883 2.753579 4.445297 4.715241 5.441761 6.771316 7.129393 4.100412 3.186256 2.619114 1.518576 3.903672 2.516756 0.000000 8.410363 4.894405 4.198689 7.016231 6.890396 7.928534 8.980345 6.219758 3.775300 2.469516 2.874660 1.405287 2.443184 4.390641 0.000000 8.778958 5.146335 5.065534 7.355443 7.417871 8.615150 9.524699 6.598660 4.327450 2.837373 2.481870 2.430011 1.410804 3.839880 1.413678 0.000000 2.107989 2.653115 4.252853 1.105594 2.219354 3.358025 3.212627 2.172551 3.742575 4.736980 4.936614 5.958724 6.278843 4.245128 7.105220 7.240244 0.000000 2.912668 3.984056 4.357227 2.183632 1.105257 2.194184 2.814352 3.503770 4.379358 5.412135 5.990526 6.232039 7.199217 5.793910 7.402955 7.831259 2.400617 0.000000 3.359065 2.934298 2.622543 2.215893 1.101572 2.218524 3.383069 2.734915 2.869961 3.995631 4.884367 4.650208 6.088358 5.060416 5.911792 6.535889 2.808187 1.794309 0.000000 2.899575 4.156205 3.494789 2.841398 2.194449 1.104748 2.196167 3.122156 4.224591 5.658700 6.709809 6.206996 8.000060 6.817499 7.590205 8.393081 3.907636 3.091582 2.457750 0.000000 3.365971 5.223458 4.730302 3.397183 2.221419 1.103025 2.211705 4.310331 5.337050 6.630307 7.575481 7.163602 8.812033 7.616882 8.465956 9.216257 4.208482 2.463345 2.733621 1.788088 0.000000 2.103309 5.308190 5.524613 3.249194 3.368140 2.230634 1.103493 3.883801 5.924926 7.387917 8.164170 8.218377 9.557013 7.842748 9.600862 10.205491 4.101271 3.889472 4.229005 2.453824 2.798030 0.000000 2.120935 5.491859 5.959473 3.044080 2.883080 2.203302 1.108497 4.282160 6.179780 7.510627 8.134108 8.407578 9.485355 7.708852 9.716751 10.203530 3.557823 2.861934 3.939272 3.094201 2.447402 1.803784 0.000000 2.568072 2.072951 3.669088 2.172597 3.526274 4.029177 3.801218 1.101199 3.245250 4.428627 4.803209 5.624151 6.205658 4.238759 6.856826 7.102736 2.537378 4.331983 3.803646 3.913078 5.125315 4.114098 4.650318 0.000000 2.793740 2.131262 2.325418 2.201680 2.776086 2.982605 3.367304 1.102986 2.538809 4.010776 4.892863 4.872645 6.256647 4.868293 6.245646 6.837537 3.098981 3.839217 2.762366 2.496171 4.015401 3.642331 4.391801 1.812893 0.000000 7.021031 3.959761 2.378944 5.754249 5.442058 6.195752 7.359582 4.932974 2.571468 2.160992 3.450192 1.094690 3.891571 4.775531 2.181046 3.432269 6.151114 6.136271 4.424109 5.697210 6.699358 7.871518 8.177071 5.728192 4.653201 0.000000 8.510313 5.005988 5.858483 7.138016 7.537654 8.894279 9.512638 6.484469 4.767846 3.431397 2.167774 3.893460 1.096204 2.674789 3.432471 2.168835 6.731839 7.827197 6.888157 8.850728 9.608653 10.249580 10.095494 6.750481 7.037656 4.987773 0.000000 5.280285 2.524300 4.378020 3.982540 4.671735 6.084978 6.399965 3.705980 3.177294 2.952476 2.181958 4.287047 3.267538 1.103665 4.927468 4.511427 3.367279 4.885147 4.402481 6.286597 6.886284 7.203445 6.872721 3.943871 4.592026 5.042879 3.460760 0.000000 6.904951 3.843863 5.515147 5.676015 6.421770 7.794923 8.096767 5.142724 4.260274 3.506252 2.163002 4.635912 2.569603 1.103643 4.837338 3.980382 5.081375 6.672070 6.067026 7.891428 8.621316 8.830995 8.612593 5.186507 5.949217 5.605204 2.252483 1.793761 0.000000 5.637328 2.501387 4.411405 4.530590 5.494686 6.673423 6.876622 3.678120 3.193589 2.960981 2.181028 4.293819 3.259170 1.103364 4.927704 4.505263 4.153930 5.984245 5.227469 6.635085 7.617461 7.470512 7.536399 3.572542 4.442272 5.053133 3.447109 1.760731 1.793934 0.000000 9.256323 5.844524 4.822853 7.883622 7.625281 8.566244 9.714649 7.093446 4.625349 3.459550 3.969592 2.173710 3.440202 5.485423 1.094945 2.185219 8.045893 8.142674 6.593180 8.165357 9.020978 10.303019 10.461399 7.773904 7.002443 2.520751 4.341991 6.004777 5.906913 6.004973 0.000000 9.851410 6.221536 6.134329 8.420366 8.465529 9.680764 10.602987 7.683290 5.423013 3.933164 3.465732 3.428176 2.174944 4.691632 2.183266 1.095885 8.260611 8.831576 7.574872 9.467870 10.252917 11.296215 11.261430 8.161502 7.931420 4.348471 2.492060 5.391189 4.626997 5.382014 2.526023 0.000000 1.3692106 0.2412750 0.2183646 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7404 LenP2D= 24314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.398649070771 -729.498770941368 -0.100121870598 -729.576731334900 -0.077960393532 -729.019978708257 0.556752626643 -729.642786989100 -0.622808280843 -729.688376850810 -0.045589861710 -729.695277320227 -0.006900469417 -729.695645057890 -0.000367737663 -729.695663937483 -0.000018879593 -729.695671799204 -0.000007861722 -729.695550326248 0.000121472957 -729.695550633150 -0.000000306902 -729.695550552701 0.000000080448 -729.695550713989 -0.000000161288 -729.695550727623 -0.000000013634 -729.695550727967 -0.000000000344 -729.695550728015 -0.000000000048 -729.695550728028 -0.000000000013 -729.695550728 18 7.269642990477e+02 -3.874326687284e+03 1.332114788571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65080565e-01 -9.55280310e-02 1.48087206e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003984214 0.015615077 0.004893391 0.009556411 0.008655038 -0.003451436 -0.023249203 -0.063765610 -0.003256567 0.005030983 0.005262779 -0.003546846 0.011587564 -0.011955846 0.009749006 -0.010234660 -0.011725299 -0.001401321 -0.010476821 0.007619118 -0.002486604 0.000724867 0.008603029 -0.002671671 0.021582932 0.043141462 0.001715263 -0.000069070 -0.010948716 0.000625222 0.001997036 0.009041941 0.000073784 -0.006547688 -0.009872087 -0.000843618 -0.001707793 0.005540814 -0.000611532 -0.008869039 0.018112576 -0.002483658 0.006801135 -0.007099296 0.001624703 0.012880160 -0.003915417 0.002797747 0.005502806 -0.004962821 -0.004471954 -0.001302603 0.002566055 0.000936850 -0.002588345 0.005622301 0.001045868 0.000107623 0.000885865 -0.001068160 -0.000101342 0.000531722 0.000345194 -0.006961685 -0.004214275 -0.002521209 -0.006423723 -0.004052877 -0.001754012 -0.005702022 -0.002252832 0.003604093 -0.002218824 -0.001843276 0.000398986 -0.001134892 0.001065727 -0.000239989 0.001040693 0.004220001 0.000032793 0.000944102 0.001196364 -0.001118666 0.007618415 0.001542431 0.001498771 0.000250433 0.001255385 0.001205765 0.002310107 -0.004106511 0.000628685 0.003636655 0.000237179 0.000751126 0.063765610 0.010141867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.714170968871 -729.714187717659 -0.000016748787 -729.714187689719 0.000000027939 -729.714187763164 -0.000000073445 -729.714187795608 -0.000000032444 -729.714187800811 -0.000000005203 -729.714187800971 -0.000000000161 -729.714187800974 -0.000000000003 -729.714187801 8 7.261000988713e+02 -3.843780112806e+03 1.317338095446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85933 0.94949 0.91040 0.95138 1.15718 1.28424 0.19895 0.37825 0.45329 1.13240 0.85927 0.94783 0.90955 1.03401 1.14485 1.23680 0.24156 0.31255 0.46174 1.13252 0.85917 0.97174 0.86440 1.23754 1.10115 1.04108 0.39449 0.28346 0.38985 1.17450 0.81404 0.74992 0.53869 0.73556 0.92582 0.86918 -0.00747 0.14834 0.07341 1.17429 0.81422 0.72605 0.64237 0.90034 0.86846 0.90034 0.17734 0.11628 0.14631 1.17429 0.81428 0.72736 0.62178 0.85652 0.89333 0.91529 0.11861 0.13162 0.22343 1.17446 0.81422 0.74825 0.60223 0.85208 0.77699 0.94200 0.09145 0.09038 0.20097 1.17446 0.81403 0.75278 0.62896 0.66330 0.99816 0.91542 0.04044 0.20848 0.13540 1.17462 0.81374 0.80243 0.26621 0.90147 0.80284 0.73936 0.06901 0.07685 0.16988 1.17433 0.81386 0.74697 0.51215 0.86975 0.92475 0.81452 -0.00835 -0.14373 0.22362 1.17446 0.81385 0.75973 0.42344 0.90800 0.90522 0.74050 -0.09323 -0.17056 0.17016 1.17441 0.81399 0.75627 0.55702 0.92395 0.93768 0.73993 0.05538 0.15025 0.21881 1.17440 0.81404 0.75440 0.53555 0.90548 0.93140 0.77379 0.08235 0.18052 0.24903 1.17419 0.81426 0.72561 0.72488 0.93541 0.86268 0.93387 0.20448 0.16254 0.24171 1.17440 0.81416 0.75384 0.53219 0.91265 0.93200 0.76810 0.01975 0.10154 0.23081 1.17445 0.81412 0.75993 0.52099 0.93316 0.91587 0.74565 0.15161 -0.02743 0.23049 0.51802 0.24920 0.51432 0.26608 0.51099 0.22712 0.51332 0.24907 0.51235 0.25432 0.51673 0.26168 0.51599 0.28359 0.51300 0.24391 0.50882 0.24842 0.51016 0.21555 0.51640 0.25170 0.50657 0.25529 0.51331 0.27416 0.50600 0.24855 0.51533 0.24912 0.51555 0.25304 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274951 -0.280563 -0.275398 -0.022000 -0.466009 -0.476509 -0.293039 -0.331421 0.183593 0.072116 0.368429 -0.327692 -0.400975 -0.779624 -0.239446 -0.218835 0.232783 0.219597 0.261884 0.237607 0.233323 0.221590 0.200422 0.243084 0.242757 0.274296 0.231902 0.238141 0.212523 0.245446 0.235553 0.231415 0.00000 3.83895935e-01 5.12572410e-02 5.83068130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9758 0.1303 1.4820 1.7792 -81.6903 -95.4917 -95.6624 6.3667 -2.0590 -0.0147 9.2578 -4.5436 -4.7142 6.3667 -2.0590 -0.0147 92.4275 -25.7747 15.8403 53.7300 -52.3367 35.3169 4.7729 -4.0139 11.4920 -2.7958 -4972.1572 -889.1263 -309.3162 275.9914 -19.9494 121.8180 13.5887 -27.9632 10.8071 -1066.3947 -977.9202 -206.9838 32.8613 -13.1794 44.6034 0 -729.7141878 7.903E-9 1.041E-5 6.8829674,-3.3780415,-3.5049259,4.7334524,-1.5308312,-0.0108988 C01 [X(C13H16O3)] 0.3838959 0.0512572 0.5830681 @ -0.000032504 -0.000008101 0.000005609 0.000038185 -0.000009605 0.000013077 0.000000766 -0.000002105 -0.000004671 0.000036820 -0.000016058 0.000016150 -0.000013838 0.000013418 -0.000013869 0.000002395 0.000016390 -0.000006192 0.000024537 0.000022358 -0.000014276 -0.000036071 -0.000000041 -0.000006049 -0.000020532 0.000020956 -0.000006532 0.000011788 -0.000002475 0.000007569 -0.000001561 -0.000000389 0.000003517 -0.000004993 0.000001219 -0.000001132 0.000002760 -0.000007409 -0.000001256 -0.000000364 -0.000010697 0.000013483 -0.000002203 -0.000003369 -0.000001347 -0.000000203 -0.000001911 0.000002460 -0.000000341 0.000001647 -0.000003650 0.000000476 -0.000000454 0.000000946 0.000000153 0.000001086 -0.000000118 -0.000000987 -0.000002380 -0.000005888 -0.000005801 -0.000001424 -0.000011741 -0.000004622 -0.000000373 -0.000000036 -0.000003993 -0.000000857 0.000002627 0.000004872 0.000003603 0.000004236 0.000004013 0.000002988 -0.000002431 -0.000001402 -0.000001455 -0.000003846 0.000000060 -0.000003084 0.000005489 0.000001155 -0.000003429 0.000000858 0.000002496 -0.000001068 0.000006299 0.000002673 0.000002896 0.000000807 -0.000002559 -0.000004059 -0.000001927 -0.000001178 -0.000005818 0.000001834 204.13729999999993 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000236088 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6843.inp" -scrdir="/scratch/" chk=000236088-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 000236088 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000159 0.000033 0.099723 0.030529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.334381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.6277182264 192 448 192 59 59 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 32 32 32 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 0 204.13729999999993 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742965 0.000000 4.734135 2.328022 0.000000 1.490890 2.493126 3.614805 0.000000 2.425653 3.239416 3.439216 1.546269 0.000000 2.421851 4.277187 4.033716 2.423714 1.551085 0.000000 1.490033 4.709615 5.064574 2.423140 2.408503 1.541960 0.000000 2.421597 1.493741 2.762479 1.541563 2.603716 3.247096 3.402468 0.000000 4.696150 1.400082 1.259844 3.403289 3.588337 4.539700 5.353074 2.469648 0.000000 6.030558 2.430345 2.436808 4.653558 4.805575 5.913112 6.756609 3.809342 1.497501 0.000000 6.537048 2.914139 3.759905 5.154744 5.543839 6.815939 7.470273 4.407771 2.613563 1.434666 0.000000 7.103723 3.696259 2.794152 5.748828 5.619203 6.584000 7.631104 4.920183 2.451893 1.424970 2.475106 0.000000 7.943170 4.329037 4.874621 6.540637 6.825573 8.118493 8.846483 5.822380 3.863820 2.439238 1.421109 2.797279 0.000000 5.985883 2.753578 4.445297 4.715241 5.441761 6.771315 7.129393 4.100411 3.186256 2.619114 1.518576 3.903672 2.516756 0.000000 8.410363 4.894405 4.198689 7.016231 6.890396 7.928533 8.980345 6.219758 3.775300 2.469516 2.874660 1.405287 2.443185 4.390641 0.000000 8.778958 5.146335 5.065534 7.355443 7.417870 8.615150 9.524699 6.598660 4.327450 2.837373 2.481870 2.430011 1.410805 3.839880 1.413678 0.000000 2.107989 2.653115 4.252853 1.105595 2.219355 3.358026 3.212628 2.172551 3.742575 4.736979 4.936614 5.958724 6.278843 4.245128 7.105220 7.240244 0.000000 2.912669 3.984056 4.357227 2.183632 1.105258 2.194185 2.814352 3.503770 4.379358 5.412135 5.990525 6.232038 7.199217 5.793909 7.402954 7.831258 2.400617 0.000000 3.359065 2.934298 2.622543 2.215892 1.101572 2.218524 3.383069 2.734914 2.869961 3.995631 4.884367 4.650208 6.088358 5.060415 5.911792 6.535889 2.808187 1.794309 0.000000 2.899576 4.156206 3.494789 2.841398 2.194449 1.104748 2.196167 3.122156 4.224590 5.658700 6.709809 6.206995 8.000060 6.817499 7.590205 8.393081 3.907637 3.091583 2.457750 0.000000 3.365972 5.223458 4.730302 3.397183 2.221419 1.103026 2.211705 4.310332 5.337050 6.630307 7.575481 7.163602 8.812033 7.616882 8.465956 9.216256 4.208482 2.463345 2.733620 1.788089 0.000000 2.103309 5.308190 5.524613 3.249194 3.368140 2.230634 1.103492 3.883801 5.924925 7.387916 8.164170 8.218377 9.557013 7.842747 9.600861 10.205490 4.101271 3.889472 4.229004 2.453824 2.798030 0.000000 2.120936 5.491859 5.959474 3.044081 2.883080 2.203303 1.108497 4.282160 6.179781 7.510627 8.134108 8.407578 9.485356 7.708852 9.716751 10.203530 3.557824 2.861934 3.939272 3.094201 2.447403 1.803785 0.000000 2.568072 2.072951 3.669088 2.172597 3.526274 4.029176 3.801218 1.101199 3.245250 4.428626 4.803209 5.624150 6.205659 4.238759 6.856826 7.102736 2.537378 4.331984 3.803645 3.913079 5.125316 4.114097 4.650318 0.000000 2.793740 2.131262 2.325417 2.201680 2.776086 2.982605 3.367304 1.102986 2.538809 4.010775 4.892862 4.872645 6.256647 4.868293 6.245645 6.837536 3.098981 3.839217 2.762366 2.496171 4.015401 3.642331 4.391801 1.812892 0.000000 7.021031 3.959761 2.378944 5.754249 5.442058 6.195751 7.359581 4.932974 2.571468 2.160992 3.450192 1.094690 3.891571 4.775530 2.181046 3.432269 6.151114 6.136271 4.424109 5.697210 6.699358 7.871517 8.177071 5.728192 4.653200 0.000000 8.510313 5.005988 5.858483 7.138016 7.537654 8.894279 9.512638 6.484469 4.767845 3.431396 2.167774 3.893459 1.096203 2.674789 3.432471 2.168835 6.731838 7.827197 6.888156 8.850728 9.608652 10.249580 10.095494 6.750481 7.037655 4.987773 0.000000 5.280285 2.524300 4.378020 3.982540 4.671735 6.084978 6.399965 3.705980 3.177294 2.952475 2.181958 4.287046 3.267538 1.103665 4.927468 4.511427 3.367279 4.885147 4.402481 6.286597 6.886284 7.203445 6.872721 3.943872 4.592026 5.042879 3.460760 0.000000 6.904950 3.843862 5.515147 5.676015 6.421769 7.794923 8.096767 5.142723 4.260274 3.506252 2.163002 4.635911 2.569603 1.103643 4.837338 3.980382 5.081375 6.672070 6.067025 7.891428 8.621315 8.830995 8.612593 5.186507 5.949217 5.605203 2.252483 1.793761 0.000000 5.637328 2.501387 4.411406 4.530590 5.494686 6.673423 6.876623 3.678120 3.193590 2.960981 2.181027 4.293819 3.259170 1.103363 4.927704 4.505262 4.153931 5.984245 5.227469 6.635086 7.617461 7.470513 7.536399 3.572542 4.442272 5.053133 3.447109 1.760732 1.793934 0.000000 9.256323 5.844524 4.822853 7.883622 7.625281 8.566244 9.714649 7.093446 4.625349 3.459550 3.969592 2.173711 3.440202 5.485423 1.094944 2.185218 8.045893 8.142674 6.593180 8.165357 9.020978 10.303019 10.461399 7.773904 7.002443 2.520751 4.341990 6.004776 5.906912 6.004973 0.000000 9.851410 6.221536 6.134329 8.420365 8.465528 9.680764 10.602986 7.683290 5.423013 3.933164 3.465731 3.428176 2.174943 4.691632 2.183266 1.095885 8.260611 8.831575 7.574872 9.467869 10.252916 11.296215 11.261430 8.161502 7.931419 4.348471 2.492059 5.391189 4.626996 5.382014 2.526023 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:14,16,15,6,13,5,12,7,8,11,4,10,9,3,1,2/CRV:2.3,3.3,5.3,7.3,10.3,12.3,13.3,14.1/rA:32OOO1CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2s3;s9;s10;s10;s11;s11;s12;s13s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3692105 0.2412750 0.2183646 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= 8256 NPrTT= 42000 LenC2= 7404 LenP2D= 24314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.423938481716 -729.513179067264 -0.089240585548 -729.549135107426 -0.035956040162 -729.186011371354 0.363123736073 -729.685810110800 -0.499798739446 -729.710949075890 -0.025138965090 -729.713936633804 -0.002987557915 -729.714024928954 -0.000088295150 -729.714035148564 -0.000010219610 -729.714190402615 -0.000155254051 -729.714190501768 -0.000000099153 -729.714190677513 -0.000000175744 -729.714190803071 -0.000000125558 -729.714190832383 -0.000000029312 -729.714190832887 -0.000000000504 -729.714190833015 -0.000000000129 -729.714190833046 -0.000000000031 -729.714190833 17 7.261000710722e+02 -3.843780110240e+03 1.317338130108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 3.28D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.22D+02 2.47D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 5.43D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.23D-04 1.51D-03. 58 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 2.38D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 2.04D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 7.40D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.268 -3.531 147.009 14.488 4.101 91.696 329.808 -1.890 304.769 38.078 16.429 149.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.600S 2017-12-16T15:40:36.000+01:00 -18.80610 -18.75756 -18.75651 -10.02956 -9.95213 -9.94895 -9.93972 -9.93286 -9.92903 -9.91821 -9.91328 -9.91251 -9.91159 -9.90231 -9.90078 -9.89008 -1.00516 -0.93061 -0.92440 -0.78945 -0.71863 -0.70892 -0.70063 -0.68907 -0.63510 -0.62268 -0.57145 -0.54164 -0.53685 -0.52503 -0.50360 -0.47413 -0.44626 -0.43833 -0.43392 -0.42237 -0.40581 -0.39815 -0.39188 -0.38121 -0.37461 -0.37251 -0.36718 -0.36101 -0.35261 -0.34456 -0.32402 -0.31881 -0.31221 -0.30790 -0.30696 -0.29767 -0.28428 -0.26691 -0.25622 -0.23517 -0.23001 -0.22695 -0.19990 -0.08593 -0.04219 0.00150 0.03165 0.07775 0.08832 0.09286 0.09954 0.10215 0.10638 0.11104 0.11616 0.12479 0.12911 0.12945 0.13178 0.13832 0.14893 0.15433 0.16349 0.17727 0.17810 0.18314 0.18993 0.19687 0.20911 0.21546 0.21964 0.22393 0.23576 0.23626 0.23903 0.24990 0.26215 0.26738 0.27531 0.28091 0.28471 0.29301 0.30702 0.31123 0.31151 0.32807 0.33543 0.34620 0.35312 0.35869 0.36166 0.36855 0.37238 0.38312 0.38644 0.39163 0.39608 0.40446 0.41267 0.41487 0.42575 0.43355 0.44773 0.45050 0.46194 0.46637 0.47279 0.48884 0.50266 0.50821 0.51359 0.54743 0.55927 0.58976 0.60331 0.61659 0.63469 0.67917 0.70965 0.73553 0.73716 0.76025 0.79592 0.83969 0.85361 0.86787 0.89081 0.89408 0.89607 0.90886 0.92962 0.94387 0.97181 0.97674 0.98738 0.99868 1.01638 1.03667 1.04824 1.06387 1.08947 1.10651 1.11504 1.11910 1.14561 1.14974 1.17063 1.19063 1.19839 1.22733 1.24179 1.27700 1.29898 1.33391 1.38342 1.38837 1.46217 1.70443 1.75048 1.79149 22.28023 22.44312 22.49830 22.52145 22.56700 22.59265 22.59788 22.61855 22.63726 22.65460 22.67896 22.69047 22.77418 41.52499 41.54623 41.56563 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274937 -0.280545 -0.275436 -0.022407 -0.465826 -0.476568 -0.292924 -0.331368 0.183697 0.072052 0.368528 -0.327803 -0.400960 -0.779640 -0.239437 -0.218816 0.232883 0.219595 0.261859 0.237620 0.233318 0.221558 0.200413 0.243098 0.242767 0.274315 0.231902 0.238130 0.212523 0.245456 0.235548 0.231407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.274937 -0.280545 -0.275436 0.210476 0.015628 -0.005631 0.129048 0.154497 0.183697 0.072052 0.368528 -0.053489 -0.169058 -0.083531 -0.003889 0.012591 0.00000 3.84787823e-01 4.89195745e-02 5.82670314e-01 2.08268000e+02 -3.53132955e+00 1.47008566e+02 1.44881616e+01 4.10120271e+00 9.16959440e+01 -8.1486 -4.9619 0.0004 0.0005 0.0006 8.2466 18.0415 31.6069 41.6591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7224 31.4944 39.1325 70.6430 82.1088 125.1495 158.5100 201.3756 204.5272 224.8709 250.6666 274.3424 325.1128 358.7308 386.6749 429.5946 447.2915 495.6859 513.9430 547.9350 588.0785 645.5836 678.7004 687.8187 736.7311 741.3334 789.6275 810.3777 819.8367 832.3620 861.0999 886.8568 889.0166 902.0013 919.9820 976.4280 990.6209 994.6417 996.7623 1004.4060 1026.3828 1035.1802 1045.7466 1062.2982 1088.3084 1116.0791 1129.8400 1154.0874 1172.5236 1177.0234 1210.9274 1217.9673 1230.7365 1232.7674 1262.7229 1285.4043 1302.4332 1312.9287 1328.1529 1341.0304 1365.3656 1373.8075 1403.2970 1429.5944 1451.2277 1459.5113 1459.8039 1471.4333 1473.4257 1476.2514 1490.6497 1569.7197 1594.6906 1615.6843 2979.0114 2993.3160 3011.8863 3018.7954 3029.4211 3042.5104 3064.9560 3081.2887 3086.7761 3091.4565 3099.9021 3121.6003 3124.8454 3140.2252 3153.8801 3169.7245 4.2126 4.1221 3.7207 6.4919 3.9718 3.9337 3.6653 1.1734 2.7146 2.7031 2.9433 4.2764 3.8370 4.3005 2.5972 3.4435 3.3283 3.2738 4.9089 5.5996 1.9770 5.8042 4.7091 5.2907 1.9318 5.1706 1.8760 3.8057 2.7893 2.6320 2.4293 1.3058 1.7094 6.7849 2.6977 1.3778 1.8558 2.1673 1.6203 1.3414 3.2621 3.4762 1.5744 2.4845 1.4908 1.8008 1.4315 1.5533 1.7731 1.0691 2.4960 1.2801 1.8956 1.6399 1.2448 1.4973 1.3898 1.2657 1.3198 1.3408 1.5268 4.7287 1.2796 2.0250 1.1036 1.0842 1.0592 1.3126 1.1302 1.8487 1.0946 6.9562 7.8306 6.6049 1.0650 1.0363 1.0702 1.0615 1.0804 1.0581 1.0996 1.0964 1.1020 1.1009 1.1040 1.1089 1.0863 1.0899 1.0940 1.0999 0.0008 0.0024 0.0034 0.0191 0.0158 0.0363 0.0543 0.0280 0.0669 0.0805 0.1090 0.1896 0.2390 0.3261 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