Gaussian 09 GINC-KIMIK2070 CBGUSER 000219222 EM64L-G09RevD.01 28-Nov-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 208.17059999999992 0 1 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4319.inp" -scrdir="/scratch/" chk=000219222.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219222 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R36 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 2 24 3 4 6 5 8 9 18 19 7 10 20 21 22 11 13 12 23 14 17 15 25 12 26 27 16 28 29 30 31 16 32 33 34 35 1.4543 0.9733 1.5245 1.5463 1.5343 1.4407 1.3776 1.51 1.113 1.1077 1.4223 1.4326 1.0997 1.0931 1.096 1.431 1.4322 1.4227 1.0953 1.4953 1.3352 1.3721 1.0927 1.3702 1.0886 1.0888 1.3713 1.0892 1.0967 1.1054 1.0962 1.424 1.0886 1.0881 1.0779 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 5 2 2 2 9 9 18 3 3 7 2 2 2 20 20 21 5 5 11 3 3 12 4 4 14 5 5 15 7 7 12 8 8 11 7 7 16 9 9 9 29 29 30 10 10 16 13 13 15 9 9 34 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 24 3 4 6 4 6 6 5 8 8 9 18 19 18 19 19 7 10 10 20 21 22 21 22 22 11 13 13 12 23 23 14 17 17 15 25 25 12 26 26 11 27 27 16 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 35 110.8087 104.7965 108.035 106.676 113.9486 111.3342 111.5067 121.6975 118.6384 119.6552 113.5545 108.8597 109.5045 110.0981 109.258 105.2319 118.611 123.647 117.7419 109.8501 112.506 112.4316 107.4694 106.5669 107.7223 120.0383 119.8268 120.1348 121.3708 120.2829 118.3462 115.4972 121.684 122.8106 121.4198 118.8527 119.7211 120.1422 118.7815 121.0762 120.1758 118.6683 121.1559 120.7207 118.4672 120.812 112.5549 110.3949 111.581 107.1208 107.4612 107.4812 120.4515 120.8242 118.724 119.8336 121.1691 118.9969 123.9711 123.4163 112.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 24 24 24 1 1 4 4 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 18 18 19 19 3 3 10 10 3 3 7 7 5 5 13 13 5 5 11 11 3 3 23 23 4 4 4 17 17 17 4 4 14 14 5 5 25 25 7 7 26 26 7 7 28 28 10 10 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 3 4 6 5 8 5 8 5 8 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 7 10 7 10 12 23 12 23 14 17 14 17 14 17 11 13 11 13 15 25 15 25 12 26 12 26 16 28 16 28 11 27 11 27 29 30 31 29 30 31 34 35 34 35 16 32 16 32 8 27 8 27 15 33 15 33 13 33 13 33 177.8813 -60.2795 59.7215 178.2955 -2.7857 60.4102 -120.671 -66.756 112.1628 -71.6258 165.3466 50.7941 44.3823 -78.6453 166.8022 171.459 48.4314 -66.1211 49.3604 -70.3127 167.8495 -64.4187 175.9082 54.0705 167.0975 47.4245 -74.4133 178.0033 -2.1085 -0.9048 178.9834 -178.5912 1.2877 0.3503 -179.7708 70.9339 -110.0822 -166.7212 12.2628 -51.6222 127.3617 0.809 -179.2985 -179.0858 0.8066 179.3425 -1.5833 -0.7684 178.3058 -0.152 179.7122 179.9559 -0.1799 -0.2851 179.7912 179.6072 -0.3165 0.3256 -179.7928 -179.5556 0.326 -169.9417 -50.3044 69.1484 11.087 130.7244 -109.8229 2.1617 -179.2995 -178.9295 -0.3907 0.1918 179.977 -178.8745 0.9107 -0.4227 179.6987 179.7162 -0.1624 -0.3106 179.9264 179.6113 -0.1516 0.3615 -179.8704 -179.4282 0.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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= 9057 LenP2D= 30397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00296 0.00423 0.00694 0.00951 0.01031 0.01374 0.01408 0.01699 0.01706 0.01847 0.01941 0.01976 0.01992 0.02050 0.02101 0.02106 0.02143 0.02179 0.02260 0.02281 0.02922 0.02972 0.03527 0.04560 0.05193 0.05433 0.05547 0.05766 0.07020 0.07329 0.07715 0.08404 0.09897 0.13345 0.13688 0.15916 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16019 0.16068 0.16403 0.16459 0.18118 0.19667 0.21994 0.22093 0.22517 0.22882 0.23570 0.24874 0.24934 0.25167 0.27894 0.28412 0.29183 0.31370 0.31794 0.32628 0.32714 0.32964 0.33333 0.33696 0.33998 0.34048 0.34108 0.34442 0.34456 0.34896 0.34924 0.34962 0.34969 0.35000 0.35084 0.36074 0.36167 0.36303 0.36641 0.38623 0.39013 0.40150 0.40759 0.41311 0.43616 0.48146 0.48587 0.49061 0.49994 0.53123 0.54742 0.58987 RFO step: Lambda=-4.84140916D-07. 1 2 3 0.00149289 0.00000139 0.00000000 0.00000100 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.82236 1.87177 2.91734 2.97256 2.93408 2.74552 2.64940 2.88219 2.08456 2.10353 2.75243 2.72095 2.08478 2.09403 2.08197 2.70707 2.71153 2.69647 2.06257 2.86797 2.57055 2.63967 2.06281 2.62991 2.07229 2.07024 2.63434 2.07273 2.08574 2.08722 2.09519 2.69873 2.07083 2.06988 2.07179 2.07161 1.87343 1.84603 1.87893 1.85411 1.98661 1.95384 1.93544 2.14592 2.06225 2.07495 2.03480 1.90575 1.85028 1.89940 1.91268 1.85226 2.06902 2.17754 2.03662 1.89970 1.92398 1.97327 1.89554 1.88520 1.88442 2.09772 2.09458 2.09089 2.13164 2.06300 2.08853 2.05590 2.10289 2.12411 2.13018 2.09739 2.05561 2.09621 2.07555 2.11143 2.09681 2.08221 2.10416 2.11806 2.06415 2.10097 1.94160 1.93224 1.93697 1.90247 1.88909 1.85897 2.10626 2.08815 2.08878 2.08067 2.10585 2.09666 2.12679 2.12038 2.03584 -3.14043 -1.01060 1.06364 -3.13591 -0.00625 1.08810 -2.06543 -1.12399 2.00568 -1.22044 2.90201 0.91328 0.81971 -1.34102 2.95343 3.04137 0.88063 -1.10810 0.91294 -1.16437 3.00784 -1.09405 3.11183 1.00085 2.94965 0.87234 -1.23864 3.13461 -0.00954 0.00503 -3.13912 -3.13485 0.00073 -0.00469 3.13089 1.17426 -1.99264 -2.94494 0.17135 -0.92651 2.18977 -0.00186 3.14002 -3.14109 0.00078 -3.14107 -0.00139 -0.00199 3.13768 -0.00187 3.14052 3.13944 -0.00136 0.00054 -3.14060 -3.14077 0.00128 0.00095 -3.14003 -3.13455 0.00766 3.07040 -1.09457 0.96594 -0.04556 2.07266 -2.15002 0.03443 -3.12794 -3.13348 -0.01266 0.00188 -3.14063 -3.13783 0.00284 0.00239 -3.13982 -3.14002 0.00095 -0.00072 3.14136 3.14041 -0.00070 -0.00048 3.14064 -3.14115 -0.00003 -0.00018 0.00017 0.00016 0.00008 0.00005 -0.00001 0.00002 0.00006 -0.00006 0.00007 -0.00005 0.00002 0.00004 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00007 0.00008 0.00005 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00006 -0.00004 -0.00002 0.00009 0.00000 -0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00006 0.00002 0.00003 0.00004 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 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 -0.00025 0.00010 0.00038 -0.00007 0.00009 0.00009 0.00010 0.00017 0.00001 0.00009 0.00002 0.00011 0.00011 0.00017 0.00003 0.00013 0.00011 0.00018 -0.00002 0.00015 0.00008 0.00009 0.00006 0.00013 0.00007 0.00006 0.00013 0.00005 0.00011 0.00008 0.00010 0.00018 0.00006 0.00007 0.00024 0.00025 -0.00031 0.00013 0.00013 0.00021 0.00004 -0.00028 -0.00018 0.00005 0.00005 -0.00010 0.00012 0.00020 -0.00034 -0.00007 -0.00004 0.00013 0.00003 -0.00010 0.00007 -0.00018 0.00022 -0.00016 0.00010 -0.00008 0.00009 0.00010 0.00001 -0.00010 0.00009 0.00003 -0.00013 -0.00005 0.00000 0.00004 -0.00006 -0.00012 0.00018 -0.00009 -0.00006 0.00015 -0.00003 -0.00013 0.00016 -0.00002 -0.00012 0.00013 0.00002 -0.00019 0.00016 -0.00013 -0.00005 0.00019 0.00002 0.00010 -0.00012 -0.00002 0.00015 -0.00013 0.00019 0.00002 -0.00020 -0.00003 0.00016 0.00013 0.00022 0.00013 -0.00004 -0.00013 0.00041 0.00032 -0.00138 -0.00155 -0.00162 -0.00111 -0.00128 -0.00135 -0.00161 -0.00178 -0.00185 -0.00072 -0.00087 -0.00104 -0.00085 -0.00100 -0.00117 -0.00054 -0.00069 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-0.00035 -0.00038 -0.00160 -0.00161 -0.00164 -0.00256 -0.00264 -0.00294 -0.00240 -0.00248 -0.00278 -0.00175 -0.00183 -0.00213 -0.00127 -0.00159 -0.00074 -0.00106 0.00101 0.00069 0.00051 0.00018 0.00080 0.00154 0.00111 0.00186 0.00074 0.00149 0.00025 -0.00002 0.00055 0.00027 0.00018 -0.00041 -0.00014 -0.00072 0.00049 0.00019 0.00076 0.00047 -0.00018 0.00004 -0.00046 -0.00024 0.00023 -0.00071 0.00057 -0.00038 0.00260 0.00218 0.00261 0.00185 0.00143 0.00186 0.00005 -0.00093 0.00082 -0.00016 -0.00009 -0.00013 0.00048 0.00044 -0.00073 0.00022 -0.00043 0.00052 -0.00005 0.00010 -0.00028 -0.00013 0.00019 0.00004 0.00023 0.00008 2.82167 1.87208 2.91796 2.97279 2.93433 2.74555 2.64941 2.88243 2.08441 2.10375 2.75222 2.72106 2.08492 2.09414 2.08192 2.70722 2.71166 2.69661 2.06261 2.86815 2.57048 2.63966 2.06280 2.63000 2.07232 2.07027 2.63438 2.07279 2.08589 2.08732 2.09515 2.69888 2.07089 2.06992 2.07204 2.07192 1.87378 1.84607 1.87948 1.85456 1.98680 1.95294 1.93524 2.14627 2.06201 2.07484 2.03515 1.90601 1.85025 1.89905 1.91250 1.85220 2.06903 2.17740 2.03675 1.89945 1.92414 1.97292 1.89565 1.88521 1.88476 2.09791 2.09459 2.09069 2.13179 2.06312 2.08825 2.05595 2.10279 2.12417 2.13005 2.09716 2.05598 2.09605 2.07536 2.11177 2.09674 2.08186 2.10459 2.11801 2.06396 2.10122 1.94155 1.93210 1.93711 1.90224 1.88904 1.85931 2.10632 2.08839 2.08848 2.08065 2.10619 2.09635 2.12707 2.12043 2.03549 -3.13848 -1.00813 1.06639 -3.13437 -0.00524 1.08884 -2.06521 -1.12235 2.00678 -1.22129 2.90115 0.91239 0.81937 -1.34137 2.95305 3.03976 0.87903 -1.10974 0.91038 -1.16701 3.00490 -1.09645 3.10935 0.99807 2.94790 0.87051 -1.24077 3.13334 -0.01113 0.00429 -3.14018 -3.13383 0.00142 -0.00417 3.13108 1.17506 -1.99110 -2.94382 0.17321 -0.92577 2.19126 -0.00160 3.14000 -3.14054 0.00106 -3.14089 -0.00180 -0.00213 3.13696 -0.00138 3.14071 3.14020 -0.00089 0.00035 -3.14056 -3.14123 0.00104 0.00118 -3.14074 -3.13398 0.00728 3.07300 -1.09239 0.96855 -0.04371 2.07408 -2.14816 0.03447 -3.12887 -3.13266 -0.01282 0.00180 -3.14076 -3.13735 0.00328 0.00166 -3.13960 -3.14045 0.00148 -0.00077 3.14146 3.14013 -0.00083 -0.00029 3.14067 -3.14092 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000034 0.005837 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.510781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 2 24 3 4 6 5 8 9 18 19 7 10 20 21 22 11 13 12 23 14 17 15 25 12 26 27 16 28 29 30 31 16 32 33 34 35 1.4935 0.9905 1.5438 1.573 1.5526 1.4529 1.402 1.5252 1.1031 1.1131 1.4565 1.4399 1.1032 1.1081 1.1017 1.4325 1.4349 1.4269 1.0915 1.5177 1.3603 1.3969 1.0916 1.3917 1.0966 1.0955 1.394 1.0968 1.1037 1.1045 1.1087 1.4281 1.0958 1.0953 1.0963 1.0962 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 5 2 2 2 9 9 18 3 3 7 2 2 2 20 20 21 5 5 11 3 3 12 4 4 14 5 5 15 7 7 12 8 8 11 7 7 16 9 9 9 29 29 30 10 10 16 13 13 15 9 9 34 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 24 3 4 6 4 6 6 5 8 8 9 18 19 18 19 19 7 10 10 20 21 22 21 22 22 11 13 13 12 23 23 14 17 17 15 25 25 12 26 26 11 27 27 16 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 35 107.3395 105.7698 107.6546 106.2327 113.8246 111.947 110.8927 122.9522 118.1583 118.8861 116.5854 109.1917 106.0133 108.8277 109.5884 106.1267 118.5462 124.764 116.6897 108.8448 110.2357 113.0602 108.6065 108.0138 107.9693 120.1907 120.0104 119.7989 122.134 118.2014 119.6637 117.7945 120.4866 121.7025 122.0503 120.1718 117.7778 120.1038 118.92 120.9762 120.1386 119.3019 120.5596 121.3559 118.2673 120.3768 111.2456 110.7092 110.9802 109.0033 108.2367 106.511 120.68 119.6419 119.6781 119.2136 120.6565 120.1299 121.8562 121.4889 116.6449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 24 24 24 1 1 4 4 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 18 18 19 19 3 3 10 10 3 3 7 7 5 5 13 13 5 5 11 11 3 3 23 23 4 4 4 17 17 17 4 4 14 14 5 5 25 25 7 7 26 26 7 7 28 28 10 10 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 3 4 6 5 8 5 8 5 8 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 7 10 7 10 12 23 12 23 14 17 14 17 14 17 11 13 11 13 15 25 15 25 12 26 12 26 16 28 16 28 11 27 11 27 29 30 31 29 30 31 34 35 34 35 16 32 16 32 8 27 8 27 15 33 15 33 13 33 13 -179.9332 -57.9033 60.942 -179.6746 -0.3582 62.3434 -118.3402 -64.3996 114.9168 -69.926 166.2731 52.327 46.9659 -76.835 169.219 174.2575 50.4566 -63.4895 52.3076 -66.7135 172.3364 -62.6844 178.2945 57.3445 169.0023 49.9812 -70.9688 179.5998 -0.5468 0.2881 -179.8585 -179.6134 0.0421 -0.2685 179.387 67.28 -114.1699 -168.7326 9.8176 -53.0853 125.4648 -0.1063 179.9101 -179.9714 0.0449 -179.9699 -0.0799 -0.1141 179.7759 -0.107 179.9386 179.8766 -0.0777 0.0307 -179.9431 -179.953 0.0732 0.0542 -179.9106 -179.5963 0.4389 175.9212 -62.7141 55.3446 -2.6103 118.7545 -123.1869 1.9726 -179.2179 -179.5349 -0.7255 0.108 -179.9448 -179.7845 0.1626 0.137 -179.8987 -179.9097 0.0547 -0.041 179.9864 179.9323 -0.0403 -0.0274 179.9454 -179.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454297 0.000000 2.360437 1.524542 0.000000 2.428651 1.546271 2.574677 0.000000 3.736744 2.589970 1.440692 3.201911 0.000000 2.397844 1.534299 2.525919 2.546477 3.197865 0.000000 4.808406 3.875758 2.461873 4.534425 1.422259 4.482894 0.000000 2.564588 2.497071 1.377642 3.621069 2.436704 3.511732 2.803922 0.000000 3.062907 2.556830 2.960659 1.510046 3.507291 3.901014 4.560211 3.679688 0.000000 4.437826 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2.731672 4.558910 4.255897 2.151501 2.743442 5.475439 5.352652 5.323450 3.513445 3.885302 5.068696 2.581445 0.000000 2.598472 2.163215 3.517997 1.113142 4.314328 2.790467 5.688270 4.443707 2.168794 4.283671 6.287761 5.771664 6.705330 2.828881 5.553885 6.663297 3.255878 1.771455 0.000000 2.593870 2.175860 2.819305 3.516086 3.593095 1.103217 4.720412 3.501967 4.793322 3.927192 5.147832 4.642194 5.790831 5.369306 5.148070 5.979979 5.739639 3.787836 3.719992 0.000000 2.738087 2.197458 3.524538 2.740455 4.253207 1.108112 5.633690 4.494299 4.224555 4.165839 6.274471 5.802104 6.617845 4.902380 5.414275 6.540681 5.213535 2.911922 2.505113 1.795859 0.000000 3.425393 2.228140 2.840981 2.948485 2.993535 1.101730 4.314265 4.053735 4.336042 2.665854 5.201149 5.094922 5.089749 5.362961 3.793526 4.895970 4.970657 2.680535 3.330977 1.783996 1.787455 0.000000 2.127733 2.676262 2.145506 3.820901 3.442836 3.746378 3.918071 1.091465 3.937103 4.699922 3.426026 2.183789 5.352903 3.757871 5.916435 6.200507 4.850431 4.629422 4.385396 3.560331 4.478723 4.460336 0.000000 0.990500 2.023240 3.284376 2.601625 4.595123 2.586073 5.785296 3.608679 3.412144 5.125070 5.945219 5.026585 7.072658 3.289670 6.520656 7.393042 4.735520 3.540442 2.286417 2.839470 2.460738 3.636598 3.073056 0.000000 4.285613 2.792270 2.827975 2.739495 2.201067 2.779104 3.467578 4.212887 3.656083 1.091594 4.693221 4.982932 3.912048 5.039383 2.136357 3.428268 3.717192 1.959696 3.544599 3.602090 3.410434 2.055758 4.927796 4.666453 0.000000 6.029770 5.509704 3.968017 6.341509 3.491087 6.276298 2.184952 3.445241 6.181851 4.649508 1.096608 2.170322 2.691067 6.637924 4.884404 4.082232 6.132850 6.505608 7.365462 6.160100 7.348977 6.215106 4.342277 7.007696 5.628788 0.000000 4.590131 4.711293 3.453726 5.750684 3.958761 5.671659 3.446434 2.183197 5.565111 5.395830 2.165018 1.095521 4.643009 5.497798 6.194548 5.887740 5.999823 6.320149 6.560087 5.386662 6.612547 6.055387 2.503267 5.560588 6.063181 2.513095 0.000000 7.083123 6.088929 4.679408 6.626278 3.486888 6.583909 2.180055 4.873537 6.609626 3.918017 2.680588 4.067857 1.096844 7.517761 3.436244 2.166290 6.203499 6.378980 7.714977 6.692387 7.635610 6.122016 5.945564 7.963339 5.008887 2.423041 4.771342 0.000000 4.135179 4.310851 4.542175 3.543757 5.319080 5.781804 6.031320 4.614039 2.176123 5.888863 6.063999 5.417539 7.084841 1.103728 6.943474 7.494823 2.636062 4.313723 3.824084 6.408634 5.980983 6.334757 4.452893 4.369994 5.772190 6.877436 5.823153 7.770587 0.000000 2.506868 3.049398 3.329727 2.910535 4.466320 4.525379 5.256909 3.198799 2.169975 5.284020 5.145727 4.232408 6.528131 1.104509 6.523606 7.078986 3.230739 3.923411 3.214817 4.944755 4.813570 5.257714 2.800902 2.902007 5.190637 6.061085 4.612746 7.243715 1.797798 0.000000 3.237461 3.662693 4.475080 2.863320 5.497464 4.901079 6.523985 4.733787 2.176586 5.935858 6.675873 5.885707 7.679453 1.108728 7.166572 7.967864 3.261405 3.801260 2.635562 5.544476 4.814579 5.617309 4.357968 3.090176 5.542941 7.636080 6.356466 8.506071 1.792599 1.773493 0.000000 6.629588 5.149838 4.720363 5.041587 3.467986 5.063976 3.933599 5.918295 5.593773 2.160131 5.365919 6.197201 3.425177 7.045844 1.095834 2.188617 5.125320 4.147786 5.879199 5.695378 5.716785 4.131144 6.848297 7.093356 2.447597 5.961432 7.274098 4.341185 7.555503 7.254207 7.684967 0.000000 7.769957 6.445701 5.436608 6.631274 3.984899 6.619724 3.461774 6.198833 6.841881 3.443316 4.647327 5.883276 2.167997 8.104810 2.193084 1.095331 6.233896 5.991152 7.646004 6.981997 7.511673 5.827648 7.275127 8.467337 4.321706 4.776866 6.806149 2.507191 8.431782 8.118578 8.967706 2.520500 0.000000 4.893593 3.843280 3.839345 2.739881 3.570028 4.832018 4.432233 4.815532 2.150936 3.240173 5.316987 5.478238 4.902191 3.525232 3.864801 4.673141 1.096342 2.353949 3.561277 5.757683 5.212830 4.685485 5.378260 5.241229 3.091931 6.142860 6.395177 5.793655 3.731521 4.169792 4.198508 4.174373 5.440548 0.000000 5.152312 4.574511 4.490691 3.519157 4.581993 5.899408 5.190169 5.009932 2.147072 4.740349 5.649298 5.568984 5.834492 2.753626 5.431412 5.952110 1.096249 3.674631 4.186070 6.714886 6.250989 6.034064 5.363305 5.519405 4.733702 6.381122 6.253677 6.539743 2.408873 3.501659 3.554241 5.898794 6.725947 1.865932 0.000000 0.6780877 0.3757132 0.3411307 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= 203 203 203 203 203 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 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= 9015 LenP2D= 30071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.95D-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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.411490991361 -694.530231158014 -0.118740166653 -694.740143270343 -0.209912112328 -694.747598143583 -0.007454873240 -694.753635051463 -0.006036907880 -694.754067191677 -0.000432140214 -694.754100081943 -0.000032890267 -694.754105059776 -0.000004977833 -694.754012094885 0.000092964890 -694.754012687276 -0.000000592390 -694.754012510790 0.000000176485 -694.754012828059 -0.000000317269 -694.754012836512 -0.000000008453 -694.754012837207 -0.000000000695 -694.754012837391 -0.000000000184 -694.754012837384 0.000000000007 -694.754012837 16 6.919308673901e+02 -4.027783257297e+03 1.435068983181e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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. -2.85529673e-01 4.18276819e-01 4.12186540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005716994 -0.021817245 -0.000957291 -0.000893099 0.002459330 0.007867177 0.000243934 0.013360328 0.001981815 0.006051960 0.016157243 -0.003317213 -0.010180774 0.005634890 0.006035712 0.010230284 0.000121343 0.007066096 0.012935559 -0.009570276 -0.006866338 -0.004501915 -0.019783819 -0.001758534 -0.009619039 -0.001288660 0.011476206 -0.014840544 -0.002814670 0.006599606 0.013579639 0.007047333 -0.004193087 -0.011563115 -0.008047072 0.003155348 -0.002787648 -0.015125808 -0.001595339 -0.003117171 -0.014442404 -0.004140801 0.012718671 0.008489782 -0.003591786 0.004960162 0.015783619 0.000775213 0.010919011 0.007795881 -0.014964338 -0.006665289 -0.004325852 -0.002440192 -0.001870307 -0.002332738 0.004137231 0.000247976 -0.003753634 -0.000010825 -0.008481068 0.005393570 0.001190656 0.003039599 0.003334096 -0.000009056 0.001897144 0.004016867 0.000280785 -0.010033425 0.008298251 0.006884341 0.005650236 0.000992432 -0.000021857 0.004324939 -0.002606723 -0.002181459 0.000280975 -0.004610763 -0.000898788 0.003579741 -0.002883870 -0.001978263 0.000577328 0.000956799 -0.005978743 -0.001124676 0.001768639 -0.000149620 -0.007170058 0.003371908 0.002888294 -0.000531042 0.004894085 0.001000240 0.004780619 0.001454287 -0.001667551 0.008264356 0.009190163 0.007057960 -0.005185970 -0.007117313 -0.011675599 0.021817245 0.007325847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.764725657889 -694.764774321973 -0.000048664084 -694.764772790684 0.000001531288 -694.764774880820 -0.000002090136 -694.764747314520 0.000027566300 -694.764747808539 -0.000000494018 -694.764747622974 0.000000185564 -694.764747864197 -0.000000241223 -694.764747868355 -0.000000004158 -694.764747868688 -0.000000000333 -694.764747868797 -0.000000000110 -694.764747868757 0.000000000040 -694.764747869 12 6.910743439094e+02 -3.983522193039e+03 1.413419382790e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760871 -9.972154 -9.917002 -9.912414 -9.911791 -9.906721 -9.904841 -9.903724 -9.903684 -9.903217 -9.903136 -9.899609 -9.899116 -9.891907 -9.891145 -9.877188 -9.876160 -0.931257 -0.790470 -0.744656 -0.733800 -0.707594 -0.678403 -0.665913 -0.647289 -0.621460 -0.604511 -0.570213 -0.554497 -0.544305 -0.512044 -0.475541 -0.457832 -0.446144 -0.439352 -0.422413 -0.418041 -0.400377 -0.390729 -0.384774 -0.380032 -0.372772 -0.364775 -0.355929 -0.351284 -0.344939 -0.339396 -0.334274 -0.326777 -0.315604 -0.311974 -0.296191 -0.288654 -0.284789 -0.279721 -0.272313 -0.247377 -0.229348 -0.216321 -0.203090 -0.188773 -0.066511 -0.036915 -0.013042 -0.005778 0.041274 0.052563 0.077718 0.086577 0.103414 0.113817 0.119169 0.123127 0.124360 0.129899 0.136735 0.138958 0.142077 0.146925 0.152846 0.159809 0.161236 0.168365 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13236 0.85943 0.94247 0.93451 1.01506 1.12362 1.29584 0.26833 0.41322 0.49257 1.17455 0.81382 0.74059 0.55083 0.79321 0.79590 0.88794 0.04819 0.03124 0.02763 1.17437 0.81379 0.75102 0.45172 0.87117 0.91787 0.79467 -0.16587 -0.05788 0.13594 1.17430 0.81406 0.72299 0.70314 0.90372 0.88229 0.87852 0.25347 0.17649 0.11529 1.17435 0.81371 0.74741 0.52091 0.89117 0.91014 0.79948 -0.09917 -0.08330 0.13481 1.17425 0.81421 0.72469 0.71281 0.92181 0.92562 0.86381 0.20666 0.23868 0.15314 1.17436 0.81380 0.75454 0.45113 0.89506 0.91766 0.79175 -0.18436 -0.13123 0.11769 1.17437 0.81399 0.75180 0.57439 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0.51684 0.25752 0.51624 0.25536 0.51426 0.26604 0.51391 0.26582 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.477410 0.136092 0.313204 -0.624258 0.190491 -0.735688 0.399623 -0.399059 0.601150 -0.369891 -0.466798 -0.245378 -0.439511 -0.837254 -0.298565 -0.249771 -0.728746 0.213455 0.196492 0.252123 0.200491 0.232336 0.298520 0.340129 0.212209 0.237169 0.225793 0.236903 0.218972 0.267798 0.205361 0.225640 0.228407 0.219701 0.220270 0.00000 -2.46225896e-01 4.67297810e-01 3.41983922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6258 1.1878 0.8692 1.5994 -91.3865 -96.5798 -102.1742 -1.0590 -7.7686 5.3477 5.3270 0.1337 -5.4607 -1.0590 -7.7686 5.3477 31.3463 -22.8040 2.3676 31.6081 -1.5832 0.9261 -3.3174 -2.7457 -1.7512 -5.2451 -2688.6949 -1231.3570 -974.6774 26.5216 -79.5362 46.1402 52.5408 73.0590 19.1977 -698.6227 -628.2351 -414.5647 38.6628 -0.5337 -3.2821 0 -694.7647479 6.425E-9 6.802E-5 3.9604936,0.0993957,-4.0598894,-0.7873404,-5.775746,3.9758473 C01 [X(C16H18O1)] -0.2462259 0.4672978 0.3419839 @ 0.000295988 0.000056902 -0.000018267 -0.000362678 -0.000200500 0.000031249 0.000160996 0.000047335 -0.000029692 0.000134730 0.000059351 0.000019515 0.000077034 -0.000074669 -0.000017716 0.000101339 0.000096901 0.000065300 -0.000090375 0.000032991 0.000059796 -0.000000669 0.000020932 -0.000004476 0.000002341 0.000051974 -0.000077244 -0.000009738 0.000060487 0.000031715 0.000045983 -0.000033614 -0.000003662 0.000000199 -0.000019966 -0.000054347 0.000021908 0.000022086 -0.000001170 -0.000076226 -0.000029588 0.000036601 -0.000041933 -0.000018379 0.000005644 0.000029869 -0.000020047 -0.000018912 -0.000062123 -0.000008296 0.000119357 -0.000052946 -0.000039353 -0.000032977 -0.000066673 0.000013299 0.000021043 -0.000005193 -0.000042174 0.000005525 -0.000037822 0.000006771 -0.000001102 -0.000004540 -0.000034444 -0.000042619 -0.000002981 -0.000019945 -0.000006141 -0.000157519 0.000057589 0.000035388 -0.000016958 -0.000024049 -0.000012100 0.000028513 0.000024788 0.000005822 -0.000029835 -0.000006706 0.000034665 -0.000002143 -0.000022147 -0.000002605 0.000007728 -0.000010462 -0.000039698 0.000026261 -0.000016363 -0.000005582 0.000008805 0.000006275 -0.000027569 0.000021919 0.000019929 -0.000005307 -0.000004746 0.000039025 0.000013736 0.000060596 0.000036927 -0.000003071 0.000000890 -0.000032860 -0.000081099 208.17059999999992 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000219222 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4987.inp" -scrdir="/scratch/" chk=000219222-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219222 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000326 0.000080 0.070227 0.018207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.2637325451 206 480 206 61 61 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 0 208.17059999999992 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493527 0.000000 2.422221 1.543789 0.000000 2.475882 1.573010 2.611415 0.000000 3.816290 2.633276 1.452869 3.278114 0.000000 2.436762 1.552650 2.566268 2.574305 3.246002 0.000000 4.903968 3.944850 2.500952 4.625084 1.456525 4.578829 0.000000 2.619061 2.528179 1.402003 3.654772 2.458535 3.586353 2.826643 0.000000 3.144741 2.635893 3.084698 1.525188 3.681412 3.974112 4.738814 3.781023 0.000000 4.552370 3.115662 2.563137 3.319173 1.439866 3.323752 2.465488 3.810432 3.941771 0.000000 4.976042 4.413174 2.871442 5.277142 2.504416 5.213463 1.432520 2.442744 5.210068 3.787722 0.000000 4.036091 3.866647 2.475855 4.886858 2.863531 4.813734 2.447198 1.426911 4.808683 4.300308 1.391688 0.000000 6.239510 5.136477 3.817362 5.626546 2.504185 5.591040 1.434879 4.261497 5.725010 2.821260 2.480722 3.752918 0.000000 3.098390 3.308699 3.771091 2.605421 4.701790 4.741992 5.600253 3.972784 1.517664 5.257567 5.714642 4.998725 6.740702 0.000000 5.941570 4.512447 3.835339 4.603343 2.481740 4.608148 2.837765 4.938334 5.071875 1.396852 4.270100 5.125044 2.434362 6.437904 0.000000 6.680557 5.375101 4.341285 5.631794 2.889628 5.616640 2.466556 5.131715 5.876438 2.454871 3.764503 4.913097 1.394033 7.110507 1.428104 0.000000 4.393344 3.636667 3.705374 2.506325 3.810918 4.872299 4.658402 4.457306 1.360275 3.850812 5.280940 5.194665 5.367423 2.514640 4.678672 5.388339 0.000000 3.420056 2.198183 2.993194 1.103102 3.177965 2.731672 4.558910 4.255898 2.151501 2.743443 5.475439 5.352652 5.323450 3.513445 3.885302 5.068696 2.581445 0.000000 2.598473 2.163216 3.517998 1.113142 4.314328 2.790468 5.688271 4.443707 2.168793 4.283672 6.287761 5.771664 6.705330 2.828880 5.553885 6.663297 3.255877 1.771455 0.000000 2.593869 2.175860 2.819304 3.516086 3.593096 1.103217 4.720413 3.501967 4.793322 3.927192 5.147832 4.642194 5.790832 5.369306 5.148070 5.979980 5.739639 3.787836 3.719992 0.000000 2.738087 2.197458 3.524538 2.740455 4.253207 1.108112 5.633690 4.494300 4.224554 4.165840 6.274471 5.802104 6.617845 4.902379 5.414274 6.540681 5.213535 2.911922 2.505114 1.795860 0.000000 3.425393 2.228140 2.840981 2.948484 2.993536 1.101729 4.314265 4.053736 4.336041 2.665854 5.201149 5.094921 5.089750 5.362960 3.793526 4.895970 4.970656 2.680535 3.330977 1.783996 1.787455 0.000000 2.127733 2.676261 2.145506 3.820901 3.442836 3.746378 3.918071 1.091464 3.937103 4.699921 3.426026 2.183789 5.352904 3.757870 5.916435 6.200507 4.850431 4.629422 4.385396 3.560330 4.478723 4.460336 0.000000 0.990500 2.023239 3.284376 2.601625 4.595123 2.586073 5.785296 3.608679 3.412144 5.125070 5.945219 5.026585 7.072658 3.289670 6.520655 7.393041 4.735520 3.540442 2.286417 2.839469 2.460738 3.636597 3.073055 0.000000 4.285613 2.792270 2.827974 2.739496 2.201067 2.779104 3.467577 4.212887 3.656083 1.091594 4.693220 4.982931 3.912047 5.039384 2.136356 3.428268 3.717192 1.959696 3.544600 3.602091 3.410434 2.055757 4.927796 4.666452 0.000000 6.029770 5.509704 3.968017 6.341509 3.491087 6.276297 2.184952 3.445241 6.181851 4.649508 1.096608 2.170321 2.691068 6.637923 4.884403 4.082233 6.132851 6.505608 7.365462 6.160100 7.348977 6.215106 4.342276 7.007696 5.628787 0.000000 4.590131 4.711294 3.453727 5.750684 3.958761 5.671659 3.446433 2.183197 5.565111 5.395830 2.165019 1.095522 4.643009 5.497799 6.194548 5.887740 5.999823 6.320149 6.560088 5.386662 6.612548 6.055387 2.503267 5.560588 6.063181 2.513095 0.000000 7.083123 6.088929 4.679408 6.626278 3.486888 6.583909 2.180055 4.873537 6.609626 3.918017 2.680588 4.067857 1.096844 7.517761 3.436243 2.166290 6.203499 6.378980 7.714977 6.692388 7.635611 6.122017 5.945564 7.963339 5.008887 2.423041 4.771343 0.000000 4.135179 4.310850 4.542176 3.543756 5.319080 5.781804 6.031320 4.614039 2.176123 5.888863 6.063999 5.417539 7.084841 1.103728 6.943474 7.494823 2.636062 4.313723 3.824084 6.408634 5.980982 6.334756 4.452892 4.369993 5.772191 6.877435 5.823153 7.770587 0.000000 2.506869 3.049398 3.329727 2.910535 4.466320 4.525379 5.256909 3.198799 2.169975 5.284021 5.145727 4.232409 6.528131 1.104509 6.523606 7.078986 3.230739 3.923411 3.214817 4.944755 4.813570 5.257714 2.800902 2.902008 5.190637 6.061085 4.612747 7.243715 1.797797 0.000000 3.237461 3.662692 4.475080 2.863319 5.497463 4.901079 6.523985 4.733786 2.176586 5.935858 6.675873 5.885707 7.679452 1.108728 7.166571 7.967864 3.261405 3.801260 2.635561 5.544476 4.814578 5.617309 4.357968 3.090176 5.542941 7.636080 6.356466 8.506071 1.792599 1.773493 0.000000 6.629588 5.149839 4.720363 5.041587 3.467987 5.063975 3.933600 5.918295 5.593773 2.160132 5.365919 6.197200 3.425178 7.045844 1.095835 2.188617 5.125321 4.147786 5.879199 5.695379 5.716785 4.131144 6.848297 7.093355 2.447597 5.961432 7.274099 4.341185 7.555503 7.254207 7.684967 0.000000 7.769957 6.445701 5.436607 6.631274 3.984899 6.619723 3.461774 6.198833 6.841880 3.443315 4.647326 5.883275 2.167996 8.104810 2.193084 1.095331 6.233896 5.991152 7.646004 6.981997 7.511673 5.827648 7.275127 8.467337 4.321705 4.776866 6.806149 2.507191 8.431781 8.118578 8.967705 2.520500 0.000000 4.893594 3.843281 3.839346 2.739882 3.570028 4.832019 4.432234 4.815533 2.150936 3.240174 5.316988 5.478239 4.902191 3.525232 3.864801 4.673141 1.096343 2.353950 3.561277 5.757684 5.212830 4.685485 5.378261 5.241229 3.091931 6.142860 6.395178 5.793655 3.731522 4.169792 4.198508 4.174373 5.440548 0.000000 5.152313 4.574511 4.490691 3.519157 4.581992 5.899408 5.190169 5.009932 2.147072 4.740350 5.649299 5.568984 5.834491 2.753626 5.431412 5.952110 1.096249 3.674632 4.186070 6.714886 6.250989 6.034064 5.363305 5.519405 4.733703 6.381122 6.253677 6.539743 2.408873 3.501658 3.554241 5.898794 6.725947 1.865932 0.000000 C16H18O 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 0 208.17059999999992 AuxInfo=1/0/N:17,14,6,16,15,12,13,11,10,8,4,9,7,5,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35OCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s3;s4;s5;s7;s8s11;s7;s9;s10;s13s15;s9;s4;s4;s6;s6;s6;s8;s1;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6780877 0.3757132 0.3411307 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= 9015 LenP2D= 30071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.95D-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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.440713672651 -694.546797014305 -0.106083341654 -694.743294088777 -0.196497074472 -694.755650875757 -0.012356786980 -694.763246551191 -0.007595675435 -694.764632212101 -0.001385660909 -694.764689366325 -0.000057154224 -694.764699247042 -0.000009880717 -694.764719145161 -0.000019898119 -694.764719572556 -0.000000427395 -694.764719492075 0.000000080481 -694.764719664479 -0.000000172404 -694.764719676710 -0.000000012231 -694.764719676956 -0.000000000246 -694.764719677045 -0.000000000089 -694.764719677083 -0.000000000038 -694.764719677 16 6.910745218140e+02 -3.983522329100e+03 1.413419355064e+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= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748198. 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= 8.85D-15 1.00D-09 XBig12= 4.25D+02 1.04D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 9.13D+01 1.54D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 4.05D-01 5.62D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 1.06D-04 9.34D-04. 61 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 2.07D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.93D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.30D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.846 23.267 185.104 20.783 -14.037 128.572 389.422 76.007 405.704 66.382 -42.186 215.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2630.900S 2017-11-28T06:36:13.000+01:00 -18.76090 -9.97215 -9.91700 -9.91241 -9.91178 -9.90671 -9.90484 -9.90373 -9.90368 -9.90322 -9.90313 -9.89960 -9.89911 -9.89190 -9.89114 -9.87719 -9.87616 -0.93127 -0.79047 -0.74466 -0.73380 -0.70759 -0.67840 -0.66591 -0.64729 -0.62146 -0.60451 -0.57021 -0.55450 -0.54431 -0.51205 -0.47554 -0.45783 -0.44615 -0.43935 -0.42242 -0.41804 -0.40038 -0.39073 -0.38477 -0.38004 -0.37277 -0.36477 -0.35593 -0.35128 -0.34494 -0.33940 -0.33427 -0.32678 -0.31560 -0.31197 -0.29619 -0.28866 -0.28478 -0.27972 -0.27232 -0.24738 -0.22936 -0.21633 -0.20309 -0.18877 -0.06651 -0.03691 -0.01305 -0.00578 0.04126 0.05256 0.07772 0.08659 0.10340 0.11382 0.11917 0.12313 0.12437 0.12990 0.13673 0.13895 0.14207 0.14692 0.15285 0.15980 0.16123 0.16836 0.17773 0.18092 0.19040 0.19608 0.20310 0.21065 0.21372 0.22503 0.22520 0.23314 0.24302 0.25061 0.25671 0.26396 0.27180 0.27516 0.28514 0.29105 0.29689 0.30143 0.30808 0.31725 0.33041 0.33549 0.34708 0.35271 0.35538 0.36060 0.36358 0.37144 0.37988 0.38424 0.38892 0.39379 0.39501 0.39877 0.40945 0.41644 0.42958 0.43043 0.43720 0.44462 0.44684 0.45763 0.46614 0.48276 0.49379 0.50826 0.52380 0.54205 0.55277 0.57205 0.58021 0.58704 0.60129 0.60515 0.60898 0.62695 0.63582 0.64866 0.66058 0.66589 0.67519 0.70705 0.71909 0.72833 0.75141 0.79093 0.83803 0.84935 0.87174 0.88356 0.89866 0.91153 0.92319 0.94342 0.95978 0.96884 0.98593 0.99332 1.00885 1.01883 1.02884 1.06628 1.08955 1.10048 1.11622 1.12465 1.13968 1.15225 1.16821 1.19142 1.19873 1.21640 1.23360 1.24383 1.25085 1.27459 1.27747 1.29455 1.36921 1.38820 1.43124 1.49549 1.50892 1.76786 22.29809 22.44396 22.48240 22.57544 22.57854 22.60850 22.62653 22.63672 22.64753 22.67850 22.69450 22.70737 22.72190 22.75164 22.78253 22.80695 41.54586 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.477368 0.136390 0.313463 -0.624807 0.190398 -0.735859 0.399846 -0.399028 0.601275 -0.369910 -0.466873 -0.245424 -0.439687 -0.837248 -0.298721 -0.249692 -0.728686 0.213497 0.196584 0.252143 0.200494 0.232350 0.298423 0.340144 0.212193 0.237194 0.225839 0.236947 0.218975 0.267805 0.205363 0.225683 0.228371 0.219663 0.220264 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 C C C C C C C C C C C C C C C C -0.137224 0.136390 0.313463 -0.214725 0.190398 -0.050871 0.399846 -0.100605 0.601275 -0.157717 -0.229679 -0.019584 -0.202740 -0.145106 -0.073038 -0.021321 -0.288759 0.00000 2.74950450e-01 -4.27083948e-01 3.71413511e-01 2.03846207e+02 2.32666820e+01 1.85104392e+02 2.07831685e+01 -1.40373655e+01 1.28572214e+02 -12.2799 -9.3517 -7.3732 -0.0008 -0.0008 0.0004 26.3631 50.5542 59.0166 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 25.7936 50.4587 58.9888 96.4019 161.6172 176.6440 184.1989 203.0562 217.4805 223.0447 259.1111 262.7251 300.3431 332.3055 347.5169 364.0442 414.9341 420.2450 455.8634 459.5126 475.3627 507.1365 535.2341 537.3063 569.6644 599.2460 658.9232 661.5853 708.1186 745.7758 787.5923 788.5640 792.0770 816.8297 818.0559 854.0859 874.3916 908.8070 925.1754 937.9571 940.1647 960.2147 982.4103 987.3048 988.8746 995.7007 1010.5372 1033.8987 1043.8477 1065.6543 1077.5046 1095.3232 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1.0703 3.8404 7.2669 5.5327 6.5854 4.8838 1.0692 1.0399 1.0403 1.0918 1.0897 1.0942 1.0768 1.0855 1.0994 1.0866 1.0864 1.0900 1.0964 1.0974 1.0932 1.0929 1.1140 1.0657 0.0013 0.0056 0.0086 0.0176 0.0430 0.0677 0.0721 0.0304 0.0647 0.0350 0.1124 0.0445 0.2296 0.3035 0.2629 0.2426 0.2651 0.2650 0.3998 0.3403 0.4323 0.6223 0.6448 0.7382 0.6898 0.5737 0.6166 1.0407 0.4562 0.4255 1.8757 0.9335 1.0455 0.6514 1.0679 1.4946 0.8075 0.9956 0.8471 0.6929 0.7225 0.7695 1.0791 0.7930 1.4355 0.8136 0.9436 1.3881 1.0967 1.3840 1.0952 1.6529 1.9334 1.1424 0.9889 0.9610 1.0000 1.4055 1.7083 1.5310 3.2323 1.3334 1.9218 2.7693 1.3779 1.4035 3.5087 5.0659 1.4373 2.8398 1.5986 1.8903 1.4535 1.3592 1.3846 1.3811 5.2204 10.7983 8.3421 10.3214 7.9847 5.4433 5.3920 5.4332 5.9867 6.0000 6.0996 6.0516 6.1055 6.2546 6.2286 6.2374 6.2976 6.3988 6.4403 6.5198 6.5384 6.6844 7.9810 0.0158 0.0270 0.3863 0.2133 0.6549 4.0237 2.6039 5.6479 0.2047 3.8740 11.2365 145.6524 5.2232 6.5159 5.1084 1.0675 1.6939 3.5190 0.3840 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