Gaussian 09 GINC-KIMIK2065 CBGUSER 000226934 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17641.inp" -scrdir="/scratch/" chk=000226934.chk nprocshared=4 mem=3800MB #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 000226934 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 5 9 7 10 11 12 10 6 8 18 7 19 20 21 22 23 24 25 26 27 28 11 29 30 13 14 15 31 16 32 17 33 17 34 35 1.4249 1.4198 1.4213 1.3697 1.4137 1.3741 1.2235 1.5297 1.5226 1.0979 1.5246 1.0978 1.097 1.0964 1.096 1.0953 1.0956 1.0948 1.0948 1.0943 1.0937 1.506 1.0972 1.0949 1.3884 1.3885 1.3948 1.0856 1.3949 1.0862 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 7 11 1 1 1 6 6 8 5 5 5 7 7 19 2 2 2 6 6 21 5 5 5 23 23 24 1 1 1 26 26 27 2 2 4 3 3 3 10 10 29 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 6 8 18 8 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 11 11 10 29 30 29 30 30 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 111.3973 115.8671 117.0865 110.0464 108.741 109.1192 111.5441 108.141 109.2146 112.3976 109.9992 110.4563 108.3023 109.2334 106.2414 108.799 109.3969 109.229 109.9248 110.3602 109.1131 110.8732 111.2553 112.0519 108.3862 106.6158 107.4471 111.9539 107.6355 111.1301 107.8606 110.9608 107.0622 125.682 109.3481 124.9699 108.841 111.9948 109.4295 106.3598 108.6712 111.4214 119.5427 119.5181 120.9392 119.5325 122.6398 117.807 119.5212 120.6594 119.8194 120.0044 120.0282 119.9663 120.0026 119.9932 120.0042 120.0 120.0068 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 7 7 12 12 12 11 11 1 1 1 8 8 8 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 4 4 4 3 3 14 14 3 3 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 9 7 7 7 10 10 11 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 18 26 27 28 6 21 22 4 11 10 29 30 13 14 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 3 29 30 3 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 177.5427 -60.006 59.035 -45.4323 -163.8002 79.2679 179.9944 59.8946 -59.4763 -0.0024 -179.973 150.6616 33.3516 -90.715 30.0023 -149.9822 -61.3718 59.3882 176.3519 177.8472 -61.3928 55.5709 57.7355 178.4955 -64.5408 -169.9199 -49.2198 71.0898 -48.3789 72.3212 -167.3692 71.0989 -168.2009 -47.8913 -179.2974 -59.525 60.8734 58.9713 178.7437 -60.8579 -56.3315 63.4409 -176.1607 178.9028 -60.2605 59.8042 -1.0681 119.7686 -120.1666 -179.9715 1.7206 0.0128 -178.2951 179.9735 0.0018 -0.0108 -179.9825 -0.0073 -179.6269 178.3818 -1.2378 0.0034 179.9907 179.9753 -0.0374 0.0 -179.912 179.6199 -0.2921 0.0019 179.914 -179.9854 -0.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 7679 LenP2D= 24398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.54D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00260 0.00305 0.00391 0.00492 0.00634 0.01162 0.01412 0.02001 0.02095 0.02156 0.02157 0.02158 0.02161 0.02187 0.02195 0.02212 0.02222 0.02441 0.03799 0.04355 0.04398 0.04959 0.05013 0.05300 0.05555 0.05602 0.05720 0.06697 0.07699 0.07760 0.08202 0.09963 0.10620 0.10944 0.11217 0.12095 0.13566 0.14092 0.15276 0.15782 0.15986 0.16000 0.16001 0.16002 0.16009 0.16024 0.16033 0.16055 0.16173 0.17893 0.19899 0.20325 0.21985 0.22038 0.22139 0.22315 0.22637 0.23708 0.24826 0.25195 0.25731 0.26345 0.27266 0.29911 0.29970 0.30608 0.31939 0.33610 0.33935 0.34025 0.34041 0.34086 0.34123 0.34195 0.34224 0.34255 0.34279 0.34288 0.34356 0.34761 0.35253 0.35258 0.35266 0.35308 0.35549 0.37418 0.42026 0.42382 0.42699 0.43187 0.43434 0.46407 0.46622 0.47495 0.48915 0.50790 0.51301 0.93064 RFO step: Lambda=-2.10691660D-08. 1 2 3 0.00120365 0.00000155 0.00000000 0.00000131 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.79564 2.76233 2.82832 2.63985 2.74640 2.66159 2.35088 2.91025 2.90994 2.11018 2.88767 2.08927 2.08993 2.08984 2.08301 2.08944 2.08767 2.08709 2.10016 2.08177 2.09583 2.88510 2.09859 2.09394 2.67753 2.67744 2.67485 2.06789 2.66079 2.06771 2.66695 2.07099 2.67887 2.07046 2.06913 1.99283 2.02590 2.04360 1.83710 1.95467 1.89191 1.95778 1.91079 1.90938 1.94558 1.89914 1.90740 1.91368 1.91574 1.88108 1.86324 1.89108 1.90032 1.96325 1.94643 1.89770 1.92819 1.92344 1.95032 1.89257 1.87726 1.89034 1.94338 1.84906 1.96116 1.90683 1.90050 1.90151 2.17422 1.87945 2.22931 1.88661 1.94253 1.95172 1.89194 1.90353 1.88641 2.17553 2.00375 2.10391 2.07855 2.11996 2.08467 2.08730 2.06980 2.12608 2.10942 2.07899 2.09478 2.10411 2.08339 2.09569 2.08307 2.10006 2.10005 2.89851 -1.25283 0.85532 -0.94269 -3.01398 1.19464 2.99397 0.87552 -1.18569 -0.03992 3.08135 3.09608 1.02029 -1.09154 0.01936 -3.12361 -1.05433 1.05828 3.10814 3.09903 -1.07155 0.97831 0.97598 3.08859 -1.14474 -3.10283 -1.01171 1.09098 -1.04150 1.04961 -3.13088 1.08236 -3.10972 -1.00702 -3.13306 -1.06106 1.07639 1.04603 3.11802 -1.02771 -1.01719 1.05481 -3.09092 2.91138 -1.26418 0.78582 -0.25137 1.85627 -2.37692 3.14068 0.00162 0.00053 -3.13853 -3.14022 0.00349 0.00006 -3.13941 -0.00072 -3.14140 3.13839 -0.00229 -0.00047 -3.14076 3.13893 -0.00136 0.00032 -3.14118 3.14099 -0.00050 0.00028 -3.14141 3.14056 -0.00112 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 -0.00006 -0.00015 -0.00009 -0.00015 -0.00006 -0.00008 0.00007 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00005 0.00003 0.00003 0.00001 0.00007 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00008 0.00001 0.00003 -0.00007 -0.00004 -0.00007 0.00006 0.00002 -0.00001 0.00005 -0.00003 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0.00003 0.00005 -0.00002 0.00006 0.00006 0.00007 -0.00001 0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00006 0.00000 0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00008 0.00010 -0.00002 0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00027 -0.00030 -0.00028 -0.00031 -0.00032 -0.00032 0.00057 0.00056 0.00058 -0.00011 -0.00017 -0.00038 -0.00039 -0.00036 0.00018 0.00033 -0.00019 -0.00019 -0.00020 -0.00014 -0.00014 -0.00014 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0.00004 -0.00014 0.00002 -0.00007 0.00012 -0.00005 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00013 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00114 -0.00118 -0.00122 -0.00227 -0.00232 -0.00240 0.00194 0.00198 0.00205 -0.00024 -0.00034 -0.00094 -0.00089 -0.00084 0.00050 0.00051 -0.00039 -0.00044 -0.00039 -0.00030 -0.00035 -0.00030 -0.00029 -0.00035 -0.00030 -0.00044 -0.00048 -0.00049 -0.00048 -0.00052 -0.00053 -0.00046 -0.00049 -0.00050 0.00009 0.00006 -0.00008 0.00020 0.00018 0.00004 0.00010 0.00007 -0.00006 -0.00214 -0.00218 -0.00223 -0.00224 -0.00228 -0.00233 0.00005 0.00013 0.00003 0.00012 -0.00002 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00013 -0.00010 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 2.79560 2.76224 2.82820 2.63975 2.74639 2.66158 2.35094 2.91031 2.90998 2.11020 2.88766 2.08926 2.08992 2.08987 2.08302 2.08944 2.08767 2.08708 2.10020 2.08175 2.09587 2.88510 2.09863 2.09393 2.67758 2.67746 2.67480 2.06789 2.66080 2.06771 2.66697 2.07099 2.67884 2.07047 2.06912 1.99282 2.02591 2.04364 1.83711 1.95459 1.89197 1.95778 1.91082 1.90936 1.94556 1.89905 1.90743 1.91370 1.91574 1.88115 1.86327 1.89106 1.90043 1.96322 1.94645 1.89760 1.92814 1.92342 1.95031 1.89258 1.87733 1.89035 1.94337 1.84907 1.96125 1.90688 1.90036 1.90153 2.17416 1.87956 2.22926 1.88662 1.94250 1.95177 1.89191 1.90358 1.88637 2.17552 2.00375 2.10391 2.07856 2.11982 2.08480 2.08729 2.06978 2.12612 2.10943 2.07899 2.09477 2.10412 2.08335 2.09571 2.08307 2.10005 2.10007 2.89737 -1.25402 0.85411 -0.94496 -3.01630 1.19225 2.99591 0.87750 -1.18365 -0.04017 3.08102 3.09515 1.01939 -1.09238 0.01985 -3.12309 -1.05472 1.05784 3.10774 3.09873 -1.07190 0.97801 0.97568 3.08824 -1.14504 -3.10327 -1.01219 1.09049 -1.04199 1.04909 -3.13141 1.08190 -3.11021 -1.00753 -3.13297 -1.06101 1.07631 1.04623 3.11820 -1.02767 -1.01709 1.05488 -3.09098 2.90924 -1.26636 0.78359 -0.25360 1.85399 -2.37925 3.14072 0.00175 0.00056 -3.13841 -3.14024 0.00350 0.00006 -3.13938 -0.00076 -3.14141 3.13826 -0.00239 -0.00048 -3.14077 3.13889 -0.00140 0.00034 -3.14118 3.14099 -0.00053 0.00029 -3.14138 3.14056 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.005826 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.474226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 5 9 7 10 11 12 10 6 8 18 7 19 20 21 22 23 24 25 26 27 28 11 29 30 13 14 15 31 16 32 17 33 17 34 35 1.4794 1.4618 1.4967 1.3969 1.4533 1.4085 1.244 1.54 1.5399 1.1167 1.5281 1.1056 1.1059 1.1059 1.1023 1.1057 1.1047 1.1044 1.1114 1.1016 1.1091 1.5267 1.1105 1.1081 1.4169 1.4168 1.4155 1.0943 1.408 1.0942 1.4113 1.0959 1.4176 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 7 11 1 1 1 6 6 8 5 5 5 7 7 19 2 2 2 6 6 21 5 5 5 23 23 24 1 1 1 26 26 27 2 2 4 3 3 3 10 10 29 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 6 8 18 8 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 11 11 10 29 30 29 30 30 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 114.1808 116.0754 117.0895 105.2578 111.9942 108.3986 112.1728 109.48 109.3994 111.4736 108.8126 109.2862 109.646 109.7637 107.7778 106.7558 108.351 108.8804 112.4861 111.5223 108.73 110.477 110.2052 111.745 108.4365 107.5589 108.3086 111.3474 105.9435 112.3661 109.2536 108.8908 108.9483 124.5739 107.6843 127.7301 108.0947 111.2989 111.8254 108.4004 109.0641 108.0836 124.6484 114.8061 120.5454 119.0924 121.4645 119.4429 119.5936 118.5908 121.8154 120.8607 119.1175 120.0218 120.5565 119.3692 120.0742 119.3513 120.3245 120.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 10 10 10 7 7 12 12 12 11 11 1 1 1 8 8 8 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 4 4 4 3 3 14 14 3 3 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 9 7 7 7 10 10 11 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 18 26 27 28 6 21 22 4 11 10 29 30 13 14 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 3 29 30 3 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 166.0725 -71.782 49.0065 -54.0121 -172.6882 68.4481 171.5419 50.1635 -67.9352 -2.2875 176.5486 177.3926 58.458 -62.5406 1.109 -178.9695 -60.4088 60.6348 178.083 177.5613 -61.3951 56.0531 55.9193 176.9629 -65.5889 -177.7789 -57.9669 62.5085 -59.6737 60.1382 -179.3863 62.0144 -178.1737 -57.6982 -179.5111 -60.7945 61.6726 59.933 178.6496 -58.8834 -58.2806 60.436 -177.097 166.8095 -72.4321 45.0243 -14.4022 106.3562 -136.1874 179.9476 0.0927 0.0303 -179.8246 -179.9216 0.1999 0.0034 -179.875 -0.0413 -179.9891 179.8165 -0.1313 -0.0269 -179.9524 179.8475 -0.078 0.0184 -179.9761 179.9657 -0.0287 0.0161 -179.9894 179.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245055 0.000000 7.527006 3.571703 0.000000 5.266701 2.308327 2.684933 0.000000 1.424937 3.767976 7.260926 5.170457 0.000000 2.421687 2.396087 5.964484 4.217697 1.529652 0.000000 2.953935 1.421294 4.738166 2.718497 2.538040 1.524646 0.000000 2.396424 4.919133 8.486461 6.590228 1.522586 2.523612 3.887146 0.000000 1.419822 5.598986 8.817904 6.419895 2.350014 3.700764 4.244838 2.799292 0.000000 5.189922 1.369746 2.375256 1.223544 4.896821 3.668948 2.365378 6.173149 6.482072 0.000000 6.493597 2.347565 1.413749 2.424309 6.113832 4.725038 3.671933 7.239817 7.841485 1.505989 0.000000 8.625828 4.672471 1.374051 3.961610 8.406424 7.050767 5.918665 9.567269 9.951265 3.598256 2.378179 0.000000 9.082121 5.016139 2.386829 4.902958 8.748410 7.291860 6.387292 9.749065 10.463842 4.235984 2.777187 1.388396 0.000000 9.473047 5.768695 2.386588 4.640797 9.402839 8.128614 6.894229 10.639233 10.746436 4.578659 3.602484 1.388462 2.416129 0.000000 10.308634 6.335862 3.658474 6.198540 10.025978 8.561046 7.703020 10.982674 11.698312 5.579359 4.146775 2.404605 1.394779 2.789847 0.000000 10.654740 6.946944 3.658369 5.993431 10.601906 9.284159 8.128382 11.780041 11.951851 5.843854 4.739315 2.404644 2.789711 1.394917 2.415958 0.000000 11.035734 7.189733 4.150662 6.660597 10.883614 9.476470 8.483701 11.936553 12.390652 6.263622 4.956799 2.776611 2.415856 2.416136 1.394749 1.394960 0.000000 2.064105 4.039258 7.367741 5.139163 1.097864 2.142637 2.742208 2.150312 2.591158 5.022469 6.316678 8.605883 9.041956 9.581306 10.373120 10.846556 11.204781 0.000000 2.679339 2.620643 6.077778 4.605461 2.166506 1.097837 2.140339 2.782682 4.017465 3.917155 4.780136 7.011124 7.127323 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2.323931 1.806451 1.799182 0.000000 6.542607 2.707884 2.125541 3.102314 6.409728 4.988874 4.081569 7.492287 7.876012 2.152799 1.110524 2.743351 2.828609 4.060119 4.179223 5.084887 5.142832 6.798341 4.823976 5.166312 4.630203 4.234247 7.633331 7.421919 8.480316 8.130084 8.029311 8.686418 0.000000 6.692021 2.499563 2.130116 3.251796 6.163523 4.677640 3.963019 7.125923 8.040536 2.159591 1.108064 2.779264 2.876446 4.096663 4.232839 5.131135 5.196108 6.408203 4.740360 4.471254 4.283266 4.552258 7.012294 7.197193 8.153223 8.161515 8.422868 8.777782 1.795827 0.000000 8.606988 4.578514 2.797917 5.037790 8.250695 6.732515 6.069046 9.132294 9.996927 4.094157 2.584590 2.196274 1.094278 3.460058 2.173422 3.926439 3.442761 8.634726 6.521549 6.605283 6.530666 6.432244 9.063991 9.009469 10.192036 10.244989 10.242798 10.726704 2.341616 2.381300 0.000000 9.908479 6.076630 2.551248 4.656970 9.677863 8.441641 7.177492 10.956586 10.986897 4.769859 4.001101 2.165287 3.440266 1.094186 3.919107 2.191847 3.456116 9.610645 8.713502 8.424550 7.043296 7.391475 10.949266 11.205775 11.839368 10.854881 11.125700 11.954874 4.489519 4.516594 4.351032 0.000000 11.080278 7.059456 4.664270 7.278067 10.723440 9.197265 8.549953 11.550878 12.472345 6.474796 4.949251 3.431869 2.171236 3.921144 1.095919 3.437765 2.177256 11.103049 8.947775 9.011022 8.967029 8.890085 11.428758 11.383469 12.624988 12.725244 12.686385 13.198433 4.701021 4.754756 2.486651 5.014950 0.000000 12.148620 8.138271 4.546779 7.051046 11.885179 10.540022 9.398183 13.068168 13.310005 6.950141 5.840089 3.432006 3.927914 2.167061 3.436852 1.095641 2.183269 11.907563 10.677015 10.443853 9.377123 9.636709 13.000761 13.216020 14.016734 13.253134 13.440687 14.245000 6.086143 6.131326 5.022080 2.522332 4.346867 0.000000 12.649123 8.530676 5.327854 8.092410 12.330085 10.855623 9.961193 13.324985 13.954164 7.615118 6.198684 3.923374 3.450147 3.445465 2.179682 2.185364 1.094935 12.545047 10.776504 10.689664 10.171520 10.255649 13.208707 13.294259 14.359081 14.066228 14.120075 14.788196 6.170105 6.225536 4.343937 4.364548 2.512440 2.519469 0.000000 1.7357038 0.1156341 0.1109347 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 7582 LenP2D= 24042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.656974534319 -805.646980353360 0.009994180959 -805.876509417722 -0.229529064362 -805.742043898721 0.134465519001 -805.977584571573 -0.235540672852 -805.999235267477 -0.021650695903 -806.000350643852 -0.001115376375 -806.000505551210 -0.000154907358 -806.000518569824 -0.000013018614 -806.000521188065 -0.000002618241 -806.000682790705 -0.000161602640 -806.000683045083 -0.000000254378 -806.000682962236 0.000000082847 -806.000683081756 -0.000000119521 -806.000683089574 -0.000000007817 -806.000683089934 -0.000000000360 -806.000683089919 0.000000000015 -806.000683089933 -0.000000000014 -806.000683090 18 8.033495810226e+02 -4.150199968275e+03 1.407323169981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 498073600 MDV= 270622020 LenX= 270622020 LenY= 270579143 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13791646e+00 1.19380918e+00 -2.07778415e-03 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 8 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 1 1 -0.025247945 -0.012614939 0.015256769 -0.018211221 0.025392916 0.000196708 0.002597031 -0.031837199 -0.007027946 0.009366245 -0.032975524 -0.002374782 -0.003174074 0.022162554 -0.008997082 -0.007059503 -0.001380235 0.007224271 0.033594327 -0.010625970 0.003092847 0.005103283 0.011087170 -0.008360618 0.010549858 -0.015476375 0.013487783 -0.015198417 0.009984005 -0.003212793 0.009524972 0.008532857 -0.001103565 0.005408595 0.007091779 -0.001627012 -0.006218924 0.022418185 0.002159195 -0.004057923 -0.020252476 -0.000316160 -0.003671626 0.007696169 0.001472169 -0.004242028 -0.006258349 0.000481924 -0.014127930 0.005687156 0.006691268 0.002539208 -0.006031675 -0.011499977 0.001271826 0.002761167 0.006009996 0.002415256 0.002508698 -0.005696906 0.000780382 -0.006569199 -0.004963631 0.002465760 -0.005723657 0.002065380 -0.001206450 0.005659895 -0.003733920 -0.002806545 0.002130137 0.005613222 0.005473339 -0.001832624 -0.001378318 0.005404559 -0.001710969 -0.009657488 -0.001979600 -0.005025395 0.003641514 0.009589263 0.004803594 0.000041090 -0.002403880 0.008517080 0.003672425 0.003240819 0.011222778 -0.001875884 0.005874936 0.002067678 -0.002484979 0.004624354 -0.004333654 -0.001643755 -0.001226666 0.006277352 0.000431568 -0.003370077 -0.005020224 0.001704727 -0.005621204 0.001667293 0.002711960 0.033594327 0.009828329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.022646198027 -806.022681960515 -0.000035762488 -806.022681977946 -0.000000017431 -806.022682093712 -0.000000115766 -806.022682128252 -0.000000034540 -806.022682138001 -0.000000009749 -806.022682138173 -0.000000000172 -806.022682138216 -0.000000000043 -806.022682138197 0.000000000018 -806.022682138 9 8.021195382432e+02 -4.104094081874e+03 1.385144716731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 498073600 MDV= 270622020 LenX= 270622020 LenY= 270579143 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.808194 -18.795954 -18.765272 -18.764154 -10.033655 -9.973683 -9.965850 -9.960310 -9.952372 -9.939036 -9.909091 -9.908136 -9.907003 -9.904698 -9.901949 -9.901049 -9.894238 -1.011702 -0.975094 -0.934983 -0.931890 -0.774256 -0.736308 -0.706998 -0.677927 -0.673736 -0.647473 -0.623101 -0.585693 -0.552674 -0.538555 -0.524626 -0.505474 -0.488737 -0.458411 -0.453366 -0.445483 -0.436930 -0.417923 -0.413602 -0.408656 -0.402686 -0.395675 -0.388476 -0.378211 -0.374322 -0.364046 -0.356431 -0.349082 -0.335131 -0.326493 -0.324037 -0.315736 -0.313318 -0.312707 -0.302217 -0.284823 -0.278238 -0.265818 -0.257248 -0.230874 -0.226991 -0.208298 -0.195040 -0.049828 -0.036834 -0.026106 0.030926 0.051189 0.066584 0.082861 0.089978 0.092010 0.099183 0.103408 0.105862 0.119103 0.132101 0.134928 0.135447 0.140563 0.142802 0.146422 0.152518 0.161685 0.165236 0.168235 0.170644 0.176903 0.180632 0.188750 0.200003 0.202966 0.210710 0.221214 0.223705 0.235373 0.239418 0.246648 0.252161 0.258582 0.267348 0.270057 0.281214 0.283072 0.290299 0.297941 0.308606 0.313534 0.317862 0.331309 0.336620 0.343567 0.344005 0.358393 0.361478 0.365363 0.369275 0.381832 0.385976 0.390456 0.399887 0.402217 0.412496 0.420649 0.435031 0.438317 0.441937 0.463513 0.472613 0.483829 0.484678 0.489270 0.505571 0.512621 0.522399 0.577036 0.602874 0.613094 0.628860 0.638688 0.651744 0.661520 0.686683 0.710766 0.740170 0.772321 0.788584 0.819776 0.832936 0.835298 0.855157 0.865632 0.870076 0.892296 0.903915 0.917672 0.929285 0.941697 0.949224 0.953206 0.983524 0.993224 1.002711 1.019924 1.035904 1.044392 1.046444 1.058181 1.066200 1.105696 1.107751 1.122669 1.146869 1.162900 1.175876 1.180322 1.202658 1.230534 1.278428 1.285083 1.305745 1.361356 1.410770 1.489106 1.642503 1.693386 1.738323 1.802142 22.276102 22.403902 22.458268 22.518442 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85940 0.94316 0.91910 1.11204 1.19528 1.10011 0.32271 0.36720 0.34381 1.13241 0.85928 0.95061 0.89906 0.97923 1.17880 1.25606 0.17022 0.38226 0.46672 1.13233 0.85933 0.94618 0.90821 0.95700 1.17497 1.29883 0.16139 0.36291 0.45028 1.13256 0.85912 0.98135 0.85227 1.30748 1.05607 1.00689 0.42838 0.20681 0.36860 1.17450 0.81410 0.74506 0.53296 0.88564 0.87063 0.76842 0.03179 0.07929 0.04093 1.17426 0.81415 0.72658 0.62626 0.85690 0.88425 0.93760 0.06392 0.12425 0.20930 1.17443 0.81415 0.74890 0.62147 0.68273 0.90796 0.98721 -0.00205 0.10162 0.22313 1.17424 0.81432 0.72602 0.68865 0.90381 0.88617 0.92547 0.19287 0.16673 0.23576 1.17437 0.81434 0.74824 0.66275 0.79220 0.87366 0.96416 0.10185 0.15543 0.21888 1.17462 0.81391 0.80444 0.23915 0.86222 0.84882 0.72806 0.07322 0.06661 0.16596 1.17432 0.81412 0.74179 0.65922 0.77782 0.87575 0.96577 0.07352 0.13636 0.17713 1.17448 0.81405 0.77883 0.29342 0.77891 0.92405 0.82467 -0.07822 -0.04271 0.17230 1.17432 0.81419 0.74746 0.52055 0.93170 0.89183 0.81435 0.05965 0.11518 0.26831 1.17435 0.81413 0.75080 0.54845 0.90803 0.92034 0.79756 0.03445 0.18607 0.23712 1.17442 0.81412 0.75465 0.53512 0.90834 0.91971 0.77201 -0.01933 0.13772 0.23059 1.17443 0.81417 0.75759 0.51379 0.92477 0.90675 0.76824 0.05983 0.05173 0.22481 1.17439 0.81420 0.75283 0.52661 0.93274 0.89164 0.78691 0.13780 0.01349 0.22399 0.51525 0.31024 0.50953 0.26455 0.51052 0.28290 0.51223 0.26874 0.51060 0.22467 0.50814 0.27583 0.50777 0.26298 0.51135 0.26926 0.51211 0.28867 0.51355 0.25055 0.51391 0.27978 0.50654 0.25438 0.50738 0.25072 0.51701 0.23750 0.51098 0.23199 0.51613 0.26022 0.51584 0.25575 0.51570 0.25612 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 O 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 H H -0.295205 -0.274646 -0.251431 -0.199539 0.056680 -0.417476 -0.259535 -0.714041 -0.505885 0.222966 -0.395803 0.360221 -0.337559 -0.371296 -0.227357 -0.196102 -0.254596 0.174508 0.225920 0.206579 0.219032 0.264734 0.216026 0.229248 0.219391 0.199219 0.235902 0.206305 0.239076 0.241900 0.245497 0.257031 0.223648 0.228413 0.228175 0.00000 1.17365252e+00 1.07935708e+00 -2.26688447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9831 2.7435 -0.5762 4.0936 -71.0198 -102.3900 -103.3564 -3.9652 -6.1182 1.0026 21.2356 -10.1346 -11.1010 -3.9652 -6.1182 1.0026 45.7251 5.6152 -26.9685 -25.6107 -27.7249 -29.7323 -2.9436 -4.8773 -4.2089 -19.9131 -9783.9319 -745.7357 -262.4035 -181.4586 -51.7898 -35.6138 16.8524 -9.9319 -7.1977 -1907.9373 -2082.6488 -157.6652 30.2385 -0.6804 -18.6702 0 -806.0226821 3.798E-9 1.443E-5 15.7881492,-7.5348201,-8.253329,-2.9479943,-4.5487476,0.7454287 C01 [X(C13H18O4)] 1.1736525 1.0793571 -0.2266884 @ -0.000007845 -0.000000568 -0.000001218 0.000054941 -0.000021638 -0.000035440 0.000014778 -0.000017026 -0.000015085 0.000009538 -0.000018068 0.000000262 0.000011863 -0.000011640 0.000003076 -0.000031311 0.000011645 0.000000938 -0.000053728 0.000040018 0.000015821 0.000023369 0.000005356 -0.000001708 0.000000564 -0.000012243 0.000016363 -0.000033355 0.000028711 0.000021617 0.000020692 -0.000011028 -0.000006590 -0.000017779 0.000014336 0.000005513 -0.000025449 0.000032241 0.000018563 -0.000008964 -0.000012052 -0.000008501 0.000019823 -0.000007620 0.000000551 -0.000003214 0.000019349 0.000008659 -0.000002292 -0.000010980 -0.000005925 0.000003078 -0.000000959 -0.000001108 0.000008081 -0.000008288 0.000003904 0.000006061 -0.000004454 0.000001255 0.000002677 -0.000001636 -0.000008563 0.000006040 -0.000015643 -0.000005550 -0.000006225 0.000000511 0.000004228 -0.000004206 -0.000003500 0.000003231 -0.000004951 -0.000003113 0.000003461 0.000001544 -0.000003504 -0.000011572 -0.000003230 0.000001471 -0.000007534 0.000003390 -0.000003368 -0.000013840 -0.000003516 0.000000585 0.000006735 0.000001973 0.000007526 0.000008183 0.000010966 -0.000009582 -0.000005401 0.000006585 0.000006118 -0.000001433 -0.000001616 0.000001507 0.000005784 -0.000000414 0.000002352 -0.000003344 0.000002130 0.000005183 0.000004665 220.1366999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226934 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25431.inp" -scrdir="/scratch/" chk=000226934-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 000226934 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000060 0.000015 0.030918 0.006505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.714474e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.8071319701 206 480 206 64 64 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 35 35 35 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 0 220.1366999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215059 0.000000 7.623275 3.609976 0.000000 5.333598 2.339110 2.783482 0.000000 1.479387 3.818722 7.349405 5.236035 0.000000 2.399883 2.427718 6.019480 4.258724 1.540038 0.000000 2.872037 1.496684 4.857902 2.779649 2.535695 1.528091 0.000000 2.503225 4.982712 8.562058 6.662742 1.539877 2.555960 3.910637 0.000000 1.461764 5.544976 8.824300 6.338775 2.469199 3.741545 4.115206 3.110404 0.000000 5.221938 1.396948 2.412753 1.244034 4.973921 3.722410 2.455514 6.258792 6.428844 0.000000 6.486338 2.361804 1.453331 2.490594 6.179400 4.766747 3.764340 7.308779 7.782484 1.526730 0.000000 8.883434 4.786435 1.408454 4.184210 8.588871 7.187676 6.138871 9.719794 10.132998 3.730069 2.441352 0.000000 9.252073 5.139672 2.502099 5.123017 8.918545 7.430619 6.603424 9.897633 10.593776 4.384713 2.878790 1.416889 0.000000 9.987961 5.979546 2.380263 4.945487 9.721835 8.384608 7.231904 10.918892 11.161650 4.783910 3.708987 1.416842 2.460799 0.000000 10.645632 6.546445 3.766014 6.476498 10.308080 8.807535 8.015859 11.245092 11.995801 5.791991 4.292925 2.441603 1.415471 2.825237 0.000000 11.280777 7.215046 3.683888 6.333230 10.999773 9.614929 8.531974 12.141569 12.490604 6.092983 4.880914 2.441389 2.832285 1.408028 2.441841 0.000000 11.587659 7.467240 4.233290 7.000003 11.273524 9.812099 8.885593 12.299257 12.881560 6.526261 5.125106 2.828440 2.458592 2.453899 1.411287 1.417596 0.000000 2.116206 4.117057 7.430796 5.152854 1.116661 2.183029 2.750004 2.181842 2.637238 5.090423 6.406226 8.730768 9.203788 9.762121 10.604009 11.082721 11.473153 0.000000 2.625378 2.660392 6.205167 4.727156 2.166144 1.105593 2.166429 2.799786 4.059218 4.018432 4.837990 7.261367 7.326520 8.542200 8.663551 9.700965 9.764243 3.090625 0.000000 3.371961 2.648415 6.029043 4.577397 2.172537 1.105944 2.168198 2.764629 4.599372 3.926729 4.798727 7.125965 7.311757 8.325978 8.651835 9.513073 9.667115 2.545098 1.786648 0.000000 3.312574 2.122566 4.935446 2.604624 2.827225 2.202431 1.105894 4.246243 4.291677 2.652346 4.082276 6.286692 6.931905 7.238136 8.339188 8.588069 9.084009 2.580819 3.106573 2.546294 0.000000 2.549804 2.126685 5.148683 2.873874 2.818146 2.187682 1.102279 4.259156 3.715561 2.786951 4.121648 6.436131 6.937750 7.486242 8.341163 8.794045 9.180879 3.125326 2.518212 3.096160 1.794682 0.000000 3.456606 5.111941 8.580340 6.873931 2.187468 2.811507 4.213864 1.105685 4.099417 6.393762 7.346674 9.688808 9.829636 10.884402 11.145347 12.073622 12.201627 2.537177 3.171023 2.563480 4.434353 4.799876 0.000000 2.752432 5.134930 8.730829 7.011601 2.183301 2.810631 4.237036 1.104748 3.507810 6.477181 7.391442 9.810519 9.853151 11.077589 11.165230 12.246196 12.295383 3.101922 2.601120 3.111906 4.809620 4.480354 1.793215 0.000000 2.810748 5.934305 9.495757 7.426718 2.202531 3.523400 4.731314 1.104439 2.863025 7.149146 8.285410 10.697671 10.933937 11.860374 12.294880 13.113847 13.322246 2.527666 3.812625 3.784435 4.940754 4.956720 1.783014 1.790760 0.000000 2.134154 5.697379 8.821730 6.210406 2.713551 4.016729 4.204931 3.494580 1.111359 6.456782 7.896260 10.180232 10.761492 11.122269 12.175547 12.487198 12.979455 2.397514 4.589177 4.749753 4.087562 3.914972 4.303050 4.158678 3.175246 0.000000 2.057913 5.936336 9.031565 6.522542 3.376060 4.431240 4.574714 4.089905 1.101626 6.696416 8.038709 10.328004 10.810755 11.320722 12.197448 12.642555 13.053965 3.608006 4.608867 5.399643 4.820836 3.925888 5.121574 4.310079 3.875200 1.804473 0.000000 2.144894 6.313955 9.725260 7.323158 2.838187 4.249330 4.922766 2.892570 1.109062 7.315627 8.613389 11.007001 11.387073 12.085619 12.780504 13.396187 13.724899 3.093389 4.465571 4.989667 5.141802 4.638447 3.898674 3.208679 2.323931 1.806451 1.799182 0.000000 6.542607 2.707883 2.125540 3.102314 6.409728 4.988874 4.081568 7.492288 7.876012 2.152798 1.110524 2.743351 2.828608 4.060118 4.179223 5.084887 5.142832 6.798341 4.823976 5.166312 4.630203 4.234248 7.633331 7.421919 8.480315 8.130084 8.029311 8.686417 0.000000 6.692020 2.499562 2.130115 3.251796 6.163522 4.677639 3.963018 7.125923 8.040536 2.159590 1.108064 2.779264 2.876446 4.096663 4.232839 5.131136 5.196109 6.408203 4.740360 4.471254 4.283266 4.552258 7.012293 7.197193 8.153223 8.161514 8.422867 8.777781 1.795826 0.000000 8.606988 4.578514 2.797917 5.037790 8.250695 6.732515 6.069046 9.132295 9.996927 4.094157 2.584590 2.196274 1.094278 3.460058 2.173422 3.926439 3.442761 8.634726 6.521549 6.605283 6.530666 6.432245 9.063992 9.009470 10.192036 10.244988 10.242798 10.726703 2.341616 2.381300 0.000000 9.908479 6.076630 2.551249 4.656970 9.677863 8.441641 7.177492 10.956586 10.986897 4.769858 4.001101 2.165288 3.440266 1.094185 3.919107 2.191847 3.456116 9.610645 8.713502 8.424550 7.043296 7.391475 10.949266 11.205775 11.839367 10.854881 11.125700 11.954874 4.489519 4.516594 4.351032 0.000000 11.080279 7.059456 4.664270 7.278067 10.723440 9.197265 8.549954 11.550879 12.472346 6.474796 4.949252 3.431870 2.171237 3.921145 1.095919 3.437765 2.177256 11.103049 8.947775 9.011023 8.967030 8.890086 11.428759 11.383470 12.624988 12.725244 12.686385 13.198433 4.701022 4.754757 2.486651 5.014950 0.000000 12.148620 8.138271 4.546779 7.051046 11.885179 10.540021 9.398183 13.068169 13.310005 6.950141 5.840090 3.432006 3.927915 2.167061 3.436853 1.095641 2.183270 11.907563 10.677015 10.443854 9.377124 9.636709 13.000761 13.216021 14.016734 13.253134 13.440687 14.245000 6.086143 6.131327 5.022080 2.522331 4.346868 0.000000 12.649124 8.530676 5.327855 8.092410 12.330086 10.855623 9.961193 13.324986 13.954164 7.615118 6.198685 3.923374 3.450148 3.445465 2.179682 2.185364 1.094935 12.545047 10.776504 10.689665 10.171521 10.255650 13.208708 13.294260 14.359081 14.066228 14.120075 14.788196 6.170106 6.225537 4.343938 4.364548 2.512441 2.519469 0.000000 C13H18O4 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 0 220.1366999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,7,11,5,12,10,4,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.1/rA:35OOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1;s2s4;s3s10;s3;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7357038 0.1156341 0.1109347 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= 9591 NPrTT= 48616 LenC2= 7582 LenP2D= 24042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.694527388911 -805.648947828240 0.045579560671 -805.888386191424 -0.239438363184 -805.660114273235 0.228271918189 -805.994887503640 -0.334773230405 -806.020470963352 -0.025583459712 -806.022414969324 -0.001944005972 -806.022588059173 -0.000173089849 -806.022606337074 -0.000018277901 -806.022610911760 -0.000004574686 -806.022687740226 -0.000076828466 -806.022687891380 -0.000000151154 -806.022687881349 0.000000010031 -806.022687987424 -0.000000106075 -806.022688004182 -0.000000016757 -806.022688004966 -0.000000000784 -806.022688004952 0.000000000014 -806.022688004989 -0.000000000038 -806.022688005 18 8.021195149417e+02 -4.104094013583e+03 1.385144678666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748373. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.75D+02 9.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.20D+02 3.39D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 4.04D-01 6.93D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.98D-04 1.05D-03. 62 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 2.35D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.78D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 5.23D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.874 -1.743 145.835 0.268 10.225 97.088 315.730 -4.303 289.903 -0.696 37.176 161.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.900S Mon Jan 8 16:03:47 2018 -18.80820 -18.79595 -18.76527 -18.76416 -10.03366 -9.97368 -9.96585 -9.96031 -9.95237 -9.93904 -9.90909 -9.90814 -9.90700 -9.90470 -9.90195 -9.90105 -9.89424 -1.01170 -0.97509 -0.93498 -0.93189 -0.77426 -0.73631 -0.70700 -0.67793 -0.67374 -0.64747 -0.62310 -0.58569 -0.55267 -0.53856 -0.52463 -0.50547 -0.48874 -0.45841 -0.45337 -0.44548 -0.43693 -0.41792 -0.41360 -0.40866 -0.40269 -0.39568 -0.38848 -0.37821 -0.37432 -0.36405 -0.35643 -0.34908 -0.33513 -0.32649 -0.32404 -0.31574 -0.31332 -0.31271 -0.30222 -0.28482 -0.27824 -0.26582 -0.25725 -0.23087 -0.22699 -0.20830 -0.19504 -0.04983 -0.03683 -0.02611 0.03093 0.05119 0.06658 0.08286 0.08998 0.09201 0.09918 0.10341 0.10586 0.11910 0.13210 0.13493 0.13545 0.14056 0.14280 0.14642 0.15252 0.16168 0.16523 0.16824 0.17064 0.17690 0.18063 0.18875 0.20000 0.20297 0.21071 0.22121 0.22370 0.23537 0.23942 0.24665 0.25216 0.25858 0.26735 0.27006 0.28121 0.28307 0.29030 0.29794 0.30861 0.31353 0.31786 0.33131 0.33662 0.34357 0.34400 0.35839 0.36148 0.36536 0.36928 0.38183 0.38598 0.39046 0.39989 0.40222 0.41250 0.42065 0.43503 0.43832 0.44194 0.46351 0.47261 0.48383 0.48468 0.48927 0.50557 0.51262 0.52240 0.57704 0.60287 0.61309 0.62886 0.63868 0.65174 0.66152 0.68668 0.71077 0.74017 0.77232 0.78858 0.81978 0.83294 0.83530 0.85516 0.86563 0.87008 0.89230 0.90391 0.91767 0.92929 0.94170 0.94922 0.95321 0.98352 0.99322 1.00271 1.01992 1.03590 1.04439 1.04644 1.05818 1.06620 1.10570 1.10775 1.12267 1.14687 1.16290 1.17588 1.18032 1.20266 1.23053 1.27843 1.28508 1.30574 1.36135 1.41077 1.48911 1.64250 1.69338 1.73832 1.80214 22.27610 22.40390 22.45827 22.51844 22.52742 22.55324 22.56710 22.58819 22.62737 22.62976 22.65317 22.67121 22.76954 41.50172 41.52394 41.53120 41.56098 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 O 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 H H -0.295197 -0.274646 -0.251425 -0.199542 0.056655 -0.417469 -0.259540 -0.714039 -0.505893 0.222974 -0.395813 0.360198 -0.337546 -0.371295 -0.227351 -0.196098 -0.254598 0.174519 0.225918 0.206578 0.219034 0.264734 0.216026 0.229248 0.219391 0.199223 0.235902 0.206309 0.239080 0.241902 0.245497 0.257031 0.223648 0.228411 0.228175 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 O O O O C C C C C C C C C C C C C -0.295197 -0.274646 -0.251425 -0.199542 0.231174 0.015027 0.224227 -0.049374 0.135540 0.222974 0.085170 0.360198 -0.092049 -0.114264 -0.003703 0.032314 -0.026423 0.00000 1.17687505e+00 1.07674180e+00 -2.22375623e-01 2.20873731e+02 -1.74338554e+00 1.45835043e+02 2.68271784e-01 1.02251120e+01 9.70878085e+01 -0.0001 0.0004 0.0008 0.8546 2.9520 12.8124 18.2067 21.3207 29.3903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9635 20.4261 29.3474 41.4712 52.8106 73.8024 98.6428 109.8744 124.8987 168.7392 182.1924 185.5707 201.9743 228.9075 233.0814 259.1832 278.2167 349.6627 385.5902 412.2433 455.2706 479.6502 502.6191 519.2130 553.3158 569.5495 610.4624 690.1731 693.6310 743.0191 759.0126 795.5255 809.1673 824.1195 878.7264 891.5481 917.5051 930.2820 959.2322 962.1346 982.8763 984.1386 1002.5511 1016.4369 1020.8619 1032.0955 1062.7778 1082.9362 1097.5066 1113.7003 1118.4158 1128.7881 1142.2970 1157.3299 1167.6535 1180.1300 1202.0895 1209.1033 1224.6088 1273.9597 1280.1177 1314.1546 1327.2332 1344.8771 1357.8497 1379.2363 1386.6150 1392.2256 1436.0505 1442.9339 1452.9693 1453.6884 1456.5854 1466.8409 1480.0033 1480.3503 1480.7557 1485.0279 1592.0153 1612.5726 1676.9188 2906.3896 2932.8278 2957.8013 2985.0193 3007.5299 3012.0775 3015.7571 3020.5820 3065.9636 3079.6448 3089.7259 3100.4322 3101.8606 3128.5889 3138.0254 3155.1227 3164.4754 3174.3221 4.6383 3.6572 6.5942 4.8462 4.5849 2.5387 2.6732 3.5925 2.4566 2.5573 1.7067 2.7181 1.7523 4.0210 2.0340 4.1672 2.9539 4.9037 3.1149 2.9343 3.5487 3.2558 2.8854 3.4935 6.1191 3.5312 6.4179 5.4349 2.1061 2.2117 1.6463 6.7723 1.3871 1.2506 5.2987 1.4495 1.9863 5.2811 1.5109 1.3622 5.8132 1.3083 1.8904 3.3839 3.1040 3.4089 4.2029 1.5316 1.8236 1.3855 2.2070 3.0967 1.9217 1.4208 1.0761 1.1539 1.1045 1.4070 3.8139 1.1466 1.2771 1.3262 1.2159 1.3701 1.6425 1.7333 1.2585 4.5332 1.1308 2.1717 1.0977 1.1565 1.0611 1.0586 1.1251 1.4906 1.2105 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