Gaussian 09 GINC-KIMIK2072 CBGUSER 000183606 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32142.inp" -scrdir="/scratch/" chk=000183606.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 000183606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 27 7 6 7 11 5 7 8 6 19 20 21 22 9 10 12 13 14 23 24 25 26 15 16 17 28 15 29 30 18 31 18 32 33 1.4369 0.9812 1.2088 1.4873 1.3986 1.4707 1.5495 1.5654 1.5116 1.5411 1.1056 1.1052 1.1096 1.1104 1.4402 1.3785 1.4224 1.4321 1.4224 1.0961 1.1093 1.1025 1.1024 1.4312 1.4319 1.373 1.0875 1.3702 1.0891 1.0892 1.3713 1.0894 1.4237 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 1 1 1 5 5 7 4 4 4 6 6 19 3 3 3 5 5 21 2 2 3 4 4 9 8 8 12 8 8 14 3 3 3 24 24 25 9 9 15 9 9 17 10 10 15 12 12 14 12 12 18 13 13 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 27 7 11 11 5 7 8 7 8 8 6 19 20 19 20 20 5 21 22 21 22 22 3 4 4 9 10 10 12 13 13 14 23 23 24 25 26 25 26 26 15 16 16 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 110.9337 114.6326 120.3238 123.9552 108.3687 107.7849 106.29 105.4541 114.7254 113.9526 106.8896 109.7497 111.3082 112.0091 111.6252 105.3218 104.997 111.19 109.7324 111.8185 111.8536 107.2907 124.139 128.9389 106.8039 121.8899 118.1813 119.9274 118.3804 123.7419 117.877 121.2293 120.3109 118.4595 109.37 110.5126 111.8331 108.0768 107.9477 108.9937 120.0873 119.8291 120.0829 121.2003 119.5842 119.2092 120.1193 118.6715 121.2091 120.2424 118.7417 121.0149 120.6733 118.5014 120.8248 120.5983 120.7078 118.6928 119.8155 121.1627 119.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 27 27 27 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 8 8 13 13 8 8 12 12 8 8 23 23 9 9 16 16 9 9 15 15 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 7 8 5 21 22 5 21 22 2 4 2 4 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 2 3 2 3 2 3 9 10 9 10 9 10 3 21 22 3 21 22 3 21 22 12 13 12 13 14 23 14 23 15 16 15 16 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 12 30 12 30 17 33 17 33 16 33 16 33 -68.0014 45.6628 168.2056 0.9469 -120.153 121.3109 169.4825 48.3826 -70.1535 176.0788 -7.5659 8.0159 -175.6289 -178.7805 62.3571 -59.2602 -11.3612 -130.2236 108.1591 104.8485 -16.8289 -133.0219 -10.3475 -132.0249 111.7821 -136.5775 101.745 -14.448 71.4486 -104.6726 -172.9541 10.9247 -46.251 137.6277 -178.1339 2.2801 62.1294 -117.4567 -59.5773 120.8367 6.1659 126.8518 -112.7835 126.4065 -112.9076 7.4571 -115.7644 4.9215 125.2862 -178.1759 2.1438 1.403 -178.2772 178.6252 -1.5586 -0.9692 178.847 -0.892 179.3964 178.8072 -0.9044 -179.5935 1.325 0.7248 -178.3567 -0.0156 179.8885 -179.8351 0.069 -0.0667 -179.7155 179.6442 -0.0046 0.4306 -179.8055 -179.2811 0.4828 -0.0534 -179.6659 179.0315 -0.5811 0.5379 -179.8213 -179.3637 0.2771 0.2571 179.8891 -179.5012 0.1307 -0.4505 179.9097 179.1698 -0.4701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8879 LenP2D= 29749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00570 0.00581 0.00732 0.00905 0.01009 0.01456 0.01688 0.01705 0.01842 0.01939 0.01972 0.01998 0.02044 0.02098 0.02107 0.02113 0.02160 0.02239 0.02259 0.02275 0.02923 0.03478 0.04017 0.05182 0.05609 0.05907 0.06375 0.07044 0.07248 0.07607 0.08027 0.08275 0.10628 0.11194 0.14857 0.15273 0.15934 0.15992 0.16000 0.16000 0.16001 0.16029 0.16079 0.16094 0.16161 0.17661 0.20062 0.21838 0.22035 0.22094 0.22720 0.23529 0.23757 0.24777 0.24996 0.25074 0.25542 0.27237 0.27860 0.31371 0.32341 0.32527 0.32639 0.32702 0.33127 0.33278 0.33386 0.33446 0.33870 0.34887 0.34906 0.34925 0.34965 0.35077 0.35093 0.35741 0.36063 0.37381 0.38534 0.38872 0.40025 0.41267 0.41588 0.42254 0.43576 0.47242 0.48521 0.49831 0.50313 0.50907 0.51432 0.85855 RFO step: Lambda=-1.12065389D-06. 1 2 3 0.00123036 0.00000140 0.00000000 0.00000123 0.00000049 0.00000049 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 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 D88 D89 D90 D91 D92 D93 2.80819 1.88011 2.39000 2.79256 2.61643 2.76266 2.92481 2.94903 2.89558 2.93550 2.08066 2.08134 2.08950 2.09392 2.73906 2.64625 2.74581 2.71738 2.69835 2.06741 2.08377 2.09328 2.08950 2.70872 2.71090 2.63917 2.06665 2.63197 2.06996 2.07227 2.63605 2.07262 2.70056 2.07052 2.07015 1.87468 1.98899 2.13327 2.13973 1.84636 1.81408 1.94631 1.82056 1.99750 2.02082 1.83806 1.91119 1.92236 1.96239 1.93381 1.89557 1.81121 1.92990 1.91944 1.96148 1.95035 1.89092 2.20328 2.19618 1.88014 2.13222 2.06732 2.08287 2.07070 2.16028 2.05220 2.12400 2.07142 2.08765 1.88439 1.94153 1.93469 1.89771 1.90941 1.89562 2.09252 2.08879 2.10187 2.11967 2.09474 2.06869 2.09623 2.08414 2.10280 2.09998 2.07522 2.10798 2.11322 2.06812 2.10185 2.10536 2.09095 2.08684 2.08713 2.10299 2.09306 -2.85222 -0.93999 1.24905 -0.28862 -2.39558 1.80003 3.06761 0.96065 -1.12694 -2.98614 0.06862 -0.06008 2.99468 3.09093 1.01006 -1.10110 0.18247 -1.89840 2.27363 1.56107 -0.55282 -2.63627 -0.34655 -2.46043 1.73930 -2.57228 1.59702 -0.48643 1.30665 -1.74855 -3.04535 0.18263 -0.83406 2.39392 -2.96515 0.21923 1.22306 -1.87574 -0.89596 2.28842 0.38267 2.46820 -1.68478 2.46276 -1.73490 0.39531 -1.69557 0.38996 2.52017 -3.10611 0.03030 -0.00767 3.12873 3.11346 -0.01182 0.01342 -3.11186 -0.00268 3.13698 -3.13941 0.00025 -3.13418 0.02211 0.00228 -3.12462 -0.00852 3.13702 3.11661 -0.02103 0.00768 -3.13790 -3.13197 0.00563 -0.00336 3.13869 3.13630 -0.00484 -0.00179 -3.13455 3.12531 -0.00745 -0.00227 -3.13979 3.13534 -0.00219 0.00390 3.14158 -3.13815 -0.00047 -0.00134 -3.13904 3.13144 -0.00626 0.00005 -0.00017 -0.00029 -0.00018 0.00008 -0.00008 -0.00004 -0.00012 0.00012 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00018 -0.00007 -0.00003 -0.00010 -0.00001 0.00003 -0.00003 0.00004 0.00000 0.00006 -0.00003 0.00002 0.00006 0.00003 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00022 0.00011 -0.00003 -0.00009 -0.00012 -0.00001 0.00007 0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00006 -0.00002 0.00004 0.00001 -0.00006 0.00006 0.00003 -0.00004 0.00002 -0.00001 0.00006 0.00003 -0.00010 0.00001 -0.00004 0.00003 0.00004 -0.00013 0.00009 0.00001 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-0.00013 0.00014 0.00000 0.00006 -0.00006 -0.00116 -0.00130 -0.00105 -0.00090 -0.00030 -0.00071 0.00220 0.00279 0.00238 0.00187 0.00165 -0.00121 -0.00143 -0.00429 -0.00466 -0.00462 -0.00105 -0.00141 -0.00138 0.00047 0.00055 0.00076 0.00108 0.00115 0.00137 0.00026 0.00033 0.00054 -0.00077 -0.00056 -0.00186 -0.00165 -0.00098 -0.00077 0.00051 0.00052 0.00139 0.00140 0.00044 0.00046 -0.00028 -0.00007 -0.00053 -0.00025 -0.00004 -0.00051 0.00013 0.00034 -0.00013 0.00004 0.00006 0.00002 0.00004 -0.00068 -0.00095 -0.00067 -0.00094 0.00034 0.00023 0.00033 0.00022 -0.00030 -0.00025 -0.00028 -0.00023 0.00095 0.00118 0.00122 0.00144 -0.00007 0.00007 0.00004 0.00017 -0.00002 -0.00005 -0.00012 -0.00016 0.00013 -0.00031 0.00008 -0.00036 -0.00057 -0.00070 -0.00080 -0.00094 -0.00014 -0.00020 -0.00010 -0.00017 0.00008 0.00015 0.00053 0.00059 2.80848 1.87981 2.38960 2.79198 2.61678 2.76246 2.92471 2.94867 2.89588 2.93545 2.08060 2.08128 2.08965 2.09396 2.73869 2.64610 2.74575 2.71717 2.69837 2.06751 2.08367 2.09342 2.08948 2.70893 2.71089 2.63925 2.06683 2.63208 2.06998 2.07224 2.63620 2.07260 2.70057 2.07054 2.07011 1.87358 1.98932 2.13289 2.13916 1.84537 1.81376 1.94654 1.82088 1.99784 2.02109 1.83815 1.91122 1.92178 1.96228 1.93426 1.89568 1.81104 1.93045 1.91969 1.96083 1.95049 1.89084 2.20348 2.19633 1.87978 2.13244 2.06704 2.08292 2.07081 2.15982 2.05255 2.12401 2.07084 2.08823 1.88414 1.94096 1.93527 1.89841 1.90899 1.89560 2.09247 2.08856 2.10215 2.11951 2.09470 2.06888 2.09623 2.08392 2.10302 2.09985 2.07529 2.10804 2.11327 2.06794 2.10198 2.10535 2.09082 2.08698 2.08713 2.10305 2.09300 -2.85339 -0.94129 1.24800 -0.28951 -2.39588 1.79932 3.06980 0.96344 -1.12455 -2.98427 0.07027 -0.06128 2.99326 3.08664 1.00540 -1.10572 0.18142 -1.89981 2.27225 1.56154 -0.55227 -2.63551 -0.34547 -2.45928 1.74067 -2.57203 1.59735 -0.48588 1.30588 -1.74911 -3.04720 0.18099 -0.83505 2.39314 -2.96464 0.21975 1.22445 -1.87434 -0.89552 2.28888 0.38239 2.46813 -1.68532 2.46251 -1.73494 0.39480 -1.69544 0.39030 2.52004 -3.10607 0.03036 -0.00765 3.12878 3.11279 -0.01277 0.01275 -3.11280 -0.00234 3.13722 -3.13909 0.00047 -3.13448 0.02186 0.00200 -3.12484 -0.00757 3.13820 3.11783 -0.01959 0.00761 -3.13784 -3.13194 0.00580 -0.00337 3.13864 3.13618 -0.00500 -0.00166 -3.13487 3.12540 -0.00781 -0.00283 -3.14050 3.13454 -0.00313 0.00377 3.14138 -3.13825 -0.00064 -0.00126 -3.13889 3.13197 -0.00567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000054 0.007398 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597570e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 27 7 6 7 11 5 7 8 6 19 20 21 22 9 10 12 13 14 23 24 25 26 15 16 17 28 15 29 30 18 31 18 32 33 1.486 0.9949 1.2647 1.4778 1.3846 1.4619 1.5477 1.5606 1.5323 1.5534 1.101 1.1014 1.1057 1.1081 1.4494 1.4003 1.453 1.438 1.4279 1.094 1.1027 1.1077 1.1057 1.4334 1.4345 1.3966 1.0936 1.3928 1.0954 1.0966 1.3949 1.0968 1.4291 1.0957 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 6 6 7 1 1 1 5 5 7 4 4 4 6 6 19 3 3 3 5 5 21 2 2 3 4 4 9 8 8 12 8 8 14 3 3 3 24 24 25 9 9 15 9 9 17 10 10 15 12 12 14 12 12 18 13 13 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 27 7 11 11 5 7 8 7 8 8 6 19 20 19 20 20 5 21 22 21 22 22 3 4 4 9 10 10 12 13 13 14 23 23 24 25 26 25 26 26 15 16 16 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 107.411 113.9606 122.2273 122.5976 105.7886 103.9394 111.5155 104.3107 114.4482 115.7843 105.3131 109.5032 110.1433 112.4369 110.7989 108.6084 103.7749 110.5751 109.976 112.3847 111.7466 108.3416 126.2389 125.8321 107.7242 122.1673 118.4486 119.3394 118.6423 123.7747 117.5823 121.6961 118.6837 119.6137 107.9674 111.2418 110.8495 108.7306 109.4014 108.6113 119.8923 119.6791 120.4285 121.448 120.0198 118.527 120.1053 119.4125 120.4818 120.32 118.9012 120.7784 121.0784 118.4945 120.4271 120.6282 119.8025 119.5674 119.5837 120.4925 119.9235 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 27 27 27 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 8 8 13 13 8 8 12 12 8 8 23 23 9 9 16 16 9 9 15 15 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 7 8 5 21 22 5 21 22 2 4 2 4 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 2 3 2 3 2 3 9 10 9 10 9 10 3 21 22 3 21 22 3 21 22 12 13 12 13 14 23 14 23 15 16 15 16 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 12 30 12 30 17 33 17 33 16 33 16 -163.4204 -53.8572 71.5653 -16.5364 -137.2565 103.1339 175.761 55.041 -64.5687 -171.0933 3.9314 -3.4421 171.5826 177.0974 57.8722 -63.0882 10.4548 -108.7704 130.2692 89.4425 -31.6742 -151.047 -19.8558 -140.9725 99.6547 -147.3808 91.5026 -27.8703 74.8658 -100.1846 -174.4854 10.4642 -47.7884 137.1613 -169.8904 12.5611 70.0763 -107.4721 -51.3348 131.1167 21.9253 141.4172 -96.5309 141.1058 -99.4024 22.6496 -97.1489 22.343 144.395 -177.9671 1.7359 -0.4397 179.2633 178.3883 -0.6772 0.7688 -178.2967 -0.1537 179.7359 -179.8751 0.0145 -179.5753 1.2668 0.1306 -179.0273 -0.4883 179.7379 178.5687 -1.2052 0.4399 -179.7887 -179.4489 0.3226 -0.1923 179.8336 179.6967 -0.2774 -0.1027 -179.5966 179.0673 -0.4266 -0.1298 -179.8969 179.6415 -0.1256 0.2237 179.9992 -179.8027 -0.0271 -0.0767 -179.8536 179.4184 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094721 0.000000 3.224009 2.305448 0.000000 1.436878 2.508049 2.381720 0.000000 2.422524 3.660364 2.402756 1.549453 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4.584611 2.496245 1.453023 2.832621 6.696802 0.000000 4.514486 3.517791 3.620073 3.066556 3.414331 4.030197 3.103712 2.546780 1.437974 3.801456 4.596111 2.472636 0.000000 4.183137 5.168456 6.103153 3.854967 4.787303 6.171764 4.971381 2.470028 2.861243 1.427906 7.425811 2.451553 4.297459 0.000000 5.092591 5.444250 6.381063 4.392852 5.218281 6.539643 5.304265 2.862317 2.498370 2.444141 7.634132 1.433391 3.789922 1.392778 0.000000 6.294412 5.653212 6.345438 5.106194 5.648068 6.654514 5.538839 3.809362 2.496674 4.267144 7.362348 1.434548 2.829281 3.761218 2.489053 0.000000 5.907215 4.636132 4.774487 4.462943 4.695880 5.205619 4.384332 3.818013 2.472600 4.931374 5.529559 2.841029 1.396590 5.124875 4.274396 2.440578 0.000000 6.685213 5.607329 6.046593 5.329212 5.686115 6.427356 5.468784 4.323480 2.874880 5.127531 6.879312 2.463688 2.454857 4.914940 3.769070 1.394936 1.429073 0.000000 2.444732 4.513932 3.282872 2.178453 1.101036 2.220563 3.331211 3.098180 4.033743 3.679458 4.640130 5.192877 4.365567 4.915872 5.546996 6.311505 5.631140 6.501466 0.000000 3.337201 4.197228 2.959928 2.186927 1.101395 2.200268 3.037944 2.650382 2.922062 3.700769 4.302905 4.129698 2.863776 4.706842 4.879231 4.982639 3.987774 4.934210 1.788652 0.000000 4.197724 4.401558 2.134211 3.367437 2.223483 1.105714 3.239512 4.506616 4.793560 5.673045 2.852207 6.168505 4.201862 6.860707 7.068179 6.862240 5.171027 6.453315 2.855798 2.398763 0.000000 3.203337 4.142362 2.128460 3.044141 2.217270 1.108053 3.022193 4.504964 5.279817 5.406756 2.907904 6.682972 5.086955 6.769118 7.308239 7.652237 6.298512 7.499027 2.417836 3.064094 1.794847 0.000000 2.313074 4.354665 5.018646 2.683524 3.674711 4.953058 3.970660 2.151389 3.447987 1.094025 6.360310 3.926419 4.691154 2.186250 3.429467 5.360869 5.909927 6.197880 3.549323 4.080664 5.850053 5.253810 0.000000 4.660052 2.474283 2.085120 4.071426 4.447671 3.462789 2.558658 5.103772 5.307159 6.272923 1.102682 6.642075 4.638363 7.419030 7.575069 7.258007 5.493957 6.779758 5.341246 4.928973 3.839524 3.843464 6.481546 0.000000 4.601538 3.589745 2.130196 4.317969 4.242922 2.878446 3.163769 5.683377 6.162576 6.772114 1.107718 7.595423 5.599368 8.079332 8.431588 8.354863 6.597127 7.936646 4.890673 4.914322 3.214678 2.777834 6.764470 1.796500 0.000000 5.260498 3.769952 2.123802 4.457722 4.202770 2.906790 3.279290 5.558406 5.615925 6.854268 1.105717 6.999260 4.688839 8.009601 8.071103 7.491302 5.413624 6.824715 5.088793 4.478890 2.749666 3.369238 7.116720 1.802374 1.797622 0.000000 0.994910 2.718190 3.487202 2.020626 3.269704 3.825700 2.482600 2.753129 4.063376 2.883453 4.554131 5.098755 4.768027 4.210526 5.139411 6.410303 6.124801 6.846086 3.426663 4.127914 4.904722 3.901299 2.423742 4.588746 4.757843 5.512953 0.000000 4.185660 3.025136 2.641380 2.728373 2.886420 3.138223 2.426596 2.802897 2.199395 4.189807 3.554520 3.472521 1.093626 4.968959 4.688787 3.922401 2.146002 3.435770 3.950926 2.497164 3.268084 4.212691 4.902123 3.704306 4.563908 3.609993 4.494068 0.000000 4.759292 6.023152 7.020823 4.705612 5.627256 7.038111 5.870052 3.449994 3.956411 2.185178 8.349023 3.449332 5.392826 1.095377 2.165055 4.651207 6.194826 5.890611 5.597906 5.620452 7.774185 7.534768 2.506532 8.336152 8.933546 8.988475 4.727360 6.048209 0.000000 6.152047 6.444857 7.451840 5.489370 6.279765 7.612715 6.372540 3.958895 3.485687 3.445422 8.679742 2.185520 4.656542 2.169211 1.096599 2.704149 4.895818 4.095252 6.575584 5.879582 8.101715 8.392810 4.343771 8.583852 9.500771 9.085870 6.163650 5.630138 2.509575 0.000000 7.161493 6.618341 7.420752 6.064533 6.633873 7.708767 6.564641 4.676335 3.481980 4.887070 8.444817 2.182227 3.926019 4.085409 2.697512 1.096785 3.441429 2.167589 7.220275 5.962560 7.924484 8.687973 5.961924 8.309290 9.433081 8.582823 7.239334 5.019167 4.789891 2.447422 0.000000 6.569134 5.032060 4.915021 5.101379 5.166678 5.390958 4.782728 4.705091 3.461944 5.911349 5.424888 3.936671 2.161487 6.196973 5.370029 3.429120 1.095673 2.188155 6.159462 4.454085 5.174232 6.492194 6.841366 5.398770 6.513664 5.106570 6.804865 2.463471 7.274218 5.972653 4.343089 0.000000 7.770221 6.546133 6.956300 6.398417 6.690503 7.352704 6.456543 5.418958 3.970287 6.196052 7.676504 3.458831 3.442080 5.887653 4.654290 2.167195 2.191852 1.095477 7.515581 5.888354 7.279561 8.442912 7.273840 7.546927 8.758491 7.516278 7.922264 4.329476 6.812279 4.793852 2.506268 2.516209 0.000000 0.6980453 0.3434237 0.2674490 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= 206 206 206 207 207 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8855 LenP2D= 29560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 207 207 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.452042672358 -784.408615729748 0.043426942610 -784.673324850203 -0.264709120454 -784.638560396104 0.034764454099 -784.747294170379 -0.108733774275 -784.772460075193 -0.025165904814 -784.773563052287 -0.001102977094 -784.773706746289 -0.000143694002 -784.773716791224 -0.000010044935 -784.773883550622 -0.000166759398 -784.773882905707 0.000000644915 -784.773884113374 -0.000001207667 -784.773884167365 -0.000000053991 -784.773884248506 -0.000000081141 -784.773884251567 -0.000000003061 -784.773884251877 -0.000000000310 -784.773884251891 -0.000000000014 -784.773884251902 -0.000000000011 -784.773884252 18 7.815891532964e+02 -4.448303741466e+03 1.572315227368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42955774e-01 -8.15660977e-01 -1.37201571e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004507442 0.026183210 0.004572335 -0.012817311 0.007631003 0.072202870 0.000032298 -0.010158715 -0.012990447 0.000702912 -0.009493240 -0.003035227 -0.008013246 -0.003137640 -0.010702957 0.009515448 -0.002495722 0.004011363 0.014560706 -0.011368159 -0.064482449 0.004200013 -0.008655068 -0.000177323 0.012661798 0.000747368 -0.001475878 -0.005115178 0.018805477 0.001583944 -0.001193473 0.008729913 0.006008380 -0.017479870 0.001906973 0.001661449 0.010714992 0.011288635 -0.001115900 0.007009878 0.013019287 -0.000020300 -0.009595158 -0.012872847 0.000255753 -0.005168516 0.014638562 0.001254813 -0.007212861 -0.013999785 0.000243865 0.003695256 -0.016267291 -0.001059981 -0.000390339 0.000368466 0.003674445 0.002192776 -0.001512369 0.002719453 0.000464702 -0.000164502 0.002467105 -0.000624790 -0.001798385 0.000511945 0.000393764 -0.004930845 -0.000240980 -0.001893464 0.001758952 -0.004383731 0.002119004 -0.000467805 -0.001229263 -0.001419077 -0.002559769 -0.002539710 0.007120289 -0.000648318 0.000762000 0.004170395 -0.001486290 0.000144584 -0.002570378 0.003501173 0.000377153 -0.005043144 0.000054074 0.000505024 -0.004727241 0.000768476 0.000548251 0.002812667 -0.003872956 -0.000278586 -0.003610293 -0.003511863 0.000228004 0.072202870 0.011970728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.791223494317 -784.791490667857 -0.000267173539 -784.791447075336 0.000043592520 -784.791498860950 -0.000051785614 -784.791500945408 -0.000002084458 -784.791684602259 -0.000183656850 -784.791684730616 -0.000000128357 -784.791684800787 -0.000000070171 -784.791685061219 -0.000000260432 -784.791685079579 -0.000000018360 -784.791685080582 -0.000000001003 -784.791685080734 -0.000000000152 -784.791685080740 -0.000000000006 -784.791685081 13 7.808990678700e+02 -4.422658958606e+03 1.559862365593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85937 0.94739 0.93140 1.28029 1.06276 1.08330 0.49283 0.34908 0.32159 1.13252 0.85917 0.97375 0.85397 1.19372 1.14931 1.03471 0.42262 0.40295 0.21418 1.15921 0.83108 0.82442 0.67383 1.03908 1.08149 0.95693 0.20907 0.26852 0.07616 1.17445 0.81372 0.73165 0.63904 0.87881 0.74306 0.89310 -0.00177 0.02841 0.04270 1.17425 0.81413 0.72381 0.65652 0.87494 0.92251 0.88052 0.12981 0.20353 0.12749 1.17433 0.81426 0.73494 0.62932 0.92632 0.93231 0.77185 0.15260 0.19422 0.06120 1.17455 0.81392 0.78515 0.27275 0.81379 0.79436 0.87504 0.11082 0.20516 0.07662 1.17436 0.81378 0.75068 0.42696 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0.51853 0.24157 0.51627 0.25623 0.51588 0.24526 0.51605 0.24641 0.51659 0.25773 0.51614 0.25547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.460402 -0.236899 -0.119791 0.056836 -0.507514 -0.391362 0.077829 0.372838 0.139627 -0.433502 -0.620782 0.403164 -0.336189 -0.241200 -0.467932 -0.442834 -0.292073 -0.246641 0.258729 0.260338 0.228997 0.244840 0.270368 0.272313 0.229334 0.226815 0.357217 0.239900 0.227502 0.238865 0.237536 0.225679 0.228394 0.00000 4.01665599e-01 -6.16539745e-01 -1.05048074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0209 -1.5671 -2.6701 3.2599 -87.3452 -95.3790 -113.4746 -6.6363 -5.7076 2.8335 11.3878 3.3539 -14.7417 -6.6363 -5.7076 2.8335 -21.6710 8.2591 -7.6057 -18.6892 -18.8988 4.2607 0.8704 7.9292 16.3849 6.5777 -3201.8700 -1469.7310 -545.8482 -44.2190 17.2768 18.8721 73.3448 11.1939 51.8035 -798.9963 -721.9174 -372.7705 18.2439 33.5744 8.8849 0 -784.7916851 9.158E-9 9.248E-5 8.4665183,2.4935589,-10.9600772,-4.9339345,-4.2434281,2.1066549 C01 [X(C15H15N1O2)] 0.4016656 -0.6165397 -1.0504807 @ 0.000174819 0.000154459 -0.000020694 0.000049982 0.000028204 -0.000289533 -0.000008000 0.000045787 -0.000320607 -0.000053624 -0.000221387 0.000116734 0.000097974 0.000042050 -0.000049226 0.000158402 0.000035983 0.000288808 -0.000127214 0.000054475 0.000406453 -0.000202679 -0.000139213 0.000035347 -0.000017999 0.000021152 0.000000756 -0.000105685 0.000014435 0.000009096 -0.000056005 0.000057668 0.000034024 -0.000016348 -0.000015864 -0.000002367 0.000014645 0.000116880 -0.000010522 0.000000657 -0.000044618 0.000025021 -0.000057957 0.000038443 0.000009811 0.000034691 0.000008028 -0.000002891 -0.000073892 -0.000015415 0.000038249 0.000026510 -0.000061120 -0.000012654 0.000012227 -0.000013341 0.000017421 -0.000037626 0.000062629 0.000056150 -0.000040118 -0.000000067 -0.000089910 0.000001955 -0.000002330 -0.000026606 0.000106825 -0.000043113 0.000052260 -0.000045087 -0.000023357 -0.000050054 0.000022530 0.000031269 -0.000104820 0.000019543 -0.000021090 0.000060192 -0.000053140 -0.000139701 -0.000137420 0.000068718 0.000007426 0.000000157 0.000017616 0.000006130 -0.000044635 0.000019695 -0.000007486 0.000027442 0.000018096 0.000012058 0.000000172 0.000025482 0.000003490 -0.000025114 0.000025005 0.000007537 0.000008960 226.16599999999988 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183606 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-563.inp" -scrdir="/scratch/" chk=000183606-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 000183606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000463 0.000117 0.048815 0.014474 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.759300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.1058522243 210 492 210 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070701 0.000000 3.157204 2.363658 0.000000 1.486032 2.519074 2.380738 0.000000 2.419793 3.682806 2.385374 1.547741 0.000000 3.135030 3.612715 1.477761 2.465453 1.553401 0.000000 2.400193 1.264733 1.384557 1.560558 2.454565 2.400542 0.000000 2.495267 3.140037 3.650547 1.532276 2.589675 3.798710 2.619825 0.000000 3.856560 3.568222 4.081341 2.610290 3.313998 4.359196 3.197274 1.449449 0.000000 2.763307 4.099284 4.849348 2.520537 3.550770 4.886506 3.748307 1.400337 2.459856 0.000000 4.397824 2.928233 1.461937 3.789019 3.798641 2.573950 2.497038 4.998766 5.282873 6.201944 0.000000 4.980540 4.772493 5.529549 3.922539 4.623628 5.777914 4.584611 2.496246 1.453024 2.832622 6.696802 0.000000 4.514486 3.517792 3.620073 3.066556 3.414330 4.030198 3.103712 2.546780 1.437975 3.801457 4.596111 2.472637 0.000000 4.183136 5.168456 6.103152 3.854967 4.787303 6.171764 4.971381 2.470028 2.861243 1.427905 7.425811 2.451553 4.297459 0.000000 5.092591 5.444250 6.381063 4.392852 5.218280 6.539644 5.304265 2.862317 2.498370 2.444142 7.634132 1.433390 3.789922 1.392777 0.000000 6.294412 5.653212 6.345438 5.106194 5.648068 6.654515 5.538838 3.809362 2.496674 4.267144 7.362348 1.434548 2.829281 3.761217 2.489053 0.000000 5.907214 4.636132 4.774487 4.462943 4.695879 5.205619 4.384331 3.818013 2.472600 4.931374 5.529560 2.841029 1.396590 5.124875 4.274396 2.440578 0.000000 6.685212 5.607329 6.046593 5.329212 5.686114 6.427355 5.468783 4.323480 2.874880 5.127531 6.879312 2.463687 2.454856 4.914939 3.769070 1.394936 1.429073 0.000000 2.444732 4.513932 3.282871 2.178453 1.101037 2.220563 3.331211 3.098180 4.033743 3.679459 4.640130 5.192878 4.365568 4.915872 5.546996 6.311506 5.631140 6.501466 0.000000 3.337200 4.197228 2.959927 2.186927 1.101395 2.200268 3.037944 2.650382 2.922062 3.700770 4.302905 4.129699 2.863775 4.706841 4.879231 4.982639 3.987773 4.934209 1.788652 0.000000 4.197723 4.401558 2.134211 3.367437 2.223483 1.105714 3.239513 4.506616 4.793560 5.673046 2.852208 6.168506 4.201862 6.860706 7.068179 6.862240 5.171027 6.453315 2.855798 2.398763 0.000000 3.203337 4.142362 2.128460 3.044140 2.217271 1.108053 3.022193 4.504964 5.279817 5.406755 2.907904 6.682973 5.086955 6.769118 7.308239 7.652237 6.298512 7.499026 2.417836 3.064094 1.794848 0.000000 2.313074 4.354664 5.018645 2.683524 3.674711 4.953058 3.970660 2.151388 3.447986 1.094024 6.360310 3.926419 4.691154 2.186250 3.429466 5.360869 5.909927 6.197879 3.549323 4.080664 5.850053 5.253809 0.000000 4.660052 2.474283 2.085120 4.071426 4.447671 3.462789 2.558658 5.103772 5.307159 6.272923 1.102682 6.642076 4.638364 7.419030 7.575069 7.258007 5.493957 6.779758 5.341246 4.928973 3.839525 3.843463 6.481546 0.000000 4.601538 3.589745 2.130196 4.317969 4.242922 2.878446 3.163769 5.683377 6.162575 6.772114 1.107717 7.595423 5.599368 8.079332 8.431587 8.354863 6.597126 7.936645 4.890672 4.914322 3.214678 2.777834 6.764470 1.796500 0.000000 5.260499 3.769952 2.123803 4.457722 4.202770 2.906790 3.279291 5.558406 5.615925 6.854269 1.105718 6.999261 4.688840 8.009601 8.071104 7.491303 5.413624 6.824715 5.088793 4.478890 2.749666 3.369239 7.116720 1.802375 1.797622 0.000000 0.994911 2.718190 3.487202 2.020626 3.269704 3.825701 2.482601 2.753129 4.063376 2.883452 4.554131 5.098755 4.768027 4.210526 5.139411 6.410302 6.124800 6.846085 3.426663 4.127913 4.904722 3.901298 2.423741 4.588747 4.757843 5.512954 0.000000 4.185660 3.025136 2.641381 2.728373 2.886419 3.138223 2.426595 2.802896 2.199394 4.189807 3.554521 3.472520 1.093626 4.968958 4.688786 3.922401 2.146002 3.435769 3.950926 2.497164 3.268084 4.212691 4.902123 3.704307 4.563908 3.609994 4.494068 0.000000 4.759292 6.023153 7.020823 4.705613 5.627256 7.038112 5.870052 3.449994 3.956411 2.185178 8.349023 3.449333 5.392827 1.095378 2.165055 4.651207 6.194826 5.890611 5.597907 5.620452 7.774185 7.534768 2.506532 8.336153 8.933546 8.988475 4.727360 6.048209 0.000000 6.152047 6.444858 7.451840 5.489371 6.279765 7.612715 6.372539 3.958895 3.485687 3.445423 8.679743 2.185520 4.656542 2.169211 1.096600 2.704148 4.895818 4.095252 6.575585 5.879582 8.101716 8.392810 4.343771 8.583852 9.500771 9.085871 6.163649 5.630137 2.509576 0.000000 7.161493 6.618342 7.420753 6.064534 6.633873 7.708768 6.564640 4.676336 3.481981 4.887071 8.444818 2.182227 3.926019 4.085409 2.697513 1.096786 3.441429 2.167589 7.220276 5.962561 7.924484 8.687974 5.961924 8.309291 9.433081 8.582823 7.239335 5.019167 4.789892 2.447422 0.000000 6.569133 5.032060 4.915021 5.101379 5.166677 5.390958 4.782727 4.705090 3.461944 5.911349 5.424888 3.936671 2.161487 6.196972 5.370029 3.429120 1.095673 2.188155 6.159461 4.454085 5.174232 6.492194 6.841365 5.398771 6.513663 5.106570 6.804865 2.463471 7.274218 5.972653 4.343089 0.000000 7.770221 6.546134 6.956301 6.398418 6.690503 7.352704 6.456542 5.418958 3.970288 6.196052 7.676504 3.458831 3.442080 5.887653 4.654290 2.167195 2.191852 1.095478 7.515582 5.888355 7.279562 8.442912 7.273840 7.546928 8.758491 7.516279 7.922264 4.329476 6.812279 4.793852 2.506268 2.516210 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,18,17,14,16,15,13,10,5,6,12,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33OO1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s2s3s4;s4;s8;s8;s3;s9;s9;s10;s12s14;s12;s13;s16s17;s5;s5;s6;s6;s10;s11;s11;s11;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6980454 0.3434237 0.2674490 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= 49251 LenC2= 8855 LenP2D= 29560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.486004724734 -784.409810278281 0.076194446453 -784.681571949935 -0.271761671654 -784.665311494544 0.016260455391 -784.754375558248 -0.089064063704 -784.790291213585 -0.035915655337 -784.791114737523 -0.000823523938 -784.791505093608 -0.000390356085 -784.791529426781 -0.000024333174 -784.791532547037 -0.000003120255 -784.791681356126 -0.000148809089 -784.791681559661 -0.000000203535 -784.791681541084 0.000000018577 -784.791681814930 -0.000000273846 -784.791681829982 -0.000000015052 -784.791681830459 -0.000000000477 -784.791681830553 -0.000000000095 -784.791681830601 -0.000000000047 -784.791681831 18 7.808990679822e+02 -4.422659042193e+03 1.559862440156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139716. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 5.16D+02 1.44D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.15D+02 3.01D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 5.25D-01 7.11D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.42D-04 1.34D-03. 68 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 4.36D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.99D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 2.14D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.405 3.022 203.167 10.281 6.683 106.933 368.608 2.770 439.378 33.576 23.411 196.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2415S Mon Oct 9 10:12:17 2017 -18.77080 -18.73679 -14.04020 -9.99700 -9.97643 -9.94738 -9.93256 -9.91924 -9.91722 -9.91610 -9.91175 -9.90670 -9.90637 -9.90584 -9.90520 -9.90472 -9.90436 -9.90175 -0.95908 -0.93040 -0.87188 -0.79480 -0.74775 -0.73420 -0.70176 -0.67043 -0.66143 -0.65189 -0.63101 -0.57005 -0.55503 -0.55312 -0.52874 -0.50337 -0.47442 -0.46340 -0.45613 -0.44231 -0.43815 -0.42890 -0.40629 -0.39606 -0.38905 -0.38233 -0.37616 -0.37215 -0.36228 -0.35466 -0.34828 -0.34487 -0.33722 -0.33362 -0.32456 -0.32142 -0.30554 -0.29418 -0.28929 -0.28100 -0.25158 -0.24175 -0.22148 -0.21266 -0.20433 -0.19159 -0.07106 -0.04136 -0.03291 -0.00962 0.04655 0.05169 0.06639 0.08069 0.08778 0.10264 0.10564 0.11309 0.11432 0.12219 0.12838 0.13254 0.14172 0.14500 0.14713 0.15084 0.15914 0.16168 0.17268 0.18111 0.18568 0.19697 0.20742 0.21269 0.21919 0.22692 0.23209 0.23546 0.24467 0.24523 0.25698 0.26367 0.27222 0.28027 0.29196 0.29907 0.30331 0.30631 0.31171 0.32389 0.33401 0.34281 0.34573 0.35412 0.35909 0.36157 0.37048 0.37570 0.38261 0.39006 0.39432 0.39782 0.40184 0.40305 0.41212 0.41516 0.42495 0.43715 0.44805 0.45093 0.46240 0.47350 0.48517 0.49708 0.50884 0.52717 0.53471 0.54189 0.55457 0.57010 0.58012 0.58915 0.60591 0.61693 0.62173 0.63315 0.65647 0.66680 0.68214 0.70809 0.72495 0.73030 0.73735 0.78251 0.78690 0.81864 0.82393 0.86248 0.86928 0.87780 0.89217 0.90277 0.91719 0.93819 0.94615 0.97188 0.97494 0.99204 0.99651 0.99965 1.00913 1.02621 1.05932 1.07953 1.09247 1.11359 1.12547 1.13253 1.15534 1.16602 1.18119 1.19331 1.20652 1.24510 1.27544 1.29723 1.31146 1.35376 1.40469 1.46516 1.49479 1.51421 1.74239 1.79767 22.29882 22.47715 22.48574 22.52602 22.56410 22.57644 22.58008 22.62463 22.64044 22.67273 22.69065 22.71357 22.73828 22.77789 22.80079 31.49458 41.54836 41.58130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.460449 -0.236899 -0.119911 0.056932 -0.507478 -0.391319 0.077791 0.372974 0.139624 -0.433483 -0.620701 0.403183 -0.336262 -0.241171 -0.467980 -0.442861 -0.292054 -0.246673 0.258702 0.260307 0.228989 0.244831 0.270363 0.272309 0.229308 0.226790 0.357224 0.239914 0.227492 0.238883 0.237546 0.225666 0.228412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.103225 -0.236899 -0.119911 0.056932 0.011532 0.082502 0.077791 0.372974 0.139624 -0.163120 0.107705 0.403183 -0.096348 -0.013679 -0.229097 -0.205315 -0.066388 -0.018261 0.00000 4.42446537e-01 5.03938904e-01 1.09329033e+00 2.05405410e+02 3.02230196e+00 2.03167182e+02 1.02813764e+01 6.68340290e+00 1.06932780e+02 -2.4095 -0.0007 -0.0002 0.0004 9.1614 14.1481 41.5050 59.1682 67.3708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4131 59.1426 67.3359 123.1957 139.7785 147.5686 170.5159 185.3111 218.3734 252.7616 279.1962 295.6373 302.2942 319.3581 386.0776 419.0191 439.9102 450.0568 476.7308 496.4237 519.7594 530.2302 570.8675 634.0491 642.1168 665.2344 682.7467 720.8593 746.5173 786.1756 788.3897 790.9673 801.4537 817.9549 880.4736 888.2668 936.1105 937.3941 958.3370 965.9536 985.0725 990.3058 995.4955 1018.5630 1036.8592 1052.4303 1080.2017 1092.3345 1114.5340 1127.4270 1153.2490 1177.6504 1185.1723 1196.5842 1220.0123 1237.0370 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