Gaussian 09 GINC-KIMIK2068 CBGUSER 000295411 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15582.inp" -scrdir="/scratch/" chk=000295411.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 000295411 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 16 16 14 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 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 5 30 7 14 4 6 8 5 18 19 7 20 9 21 22 23 24 10 11 25 26 27 12 28 13 29 15 31 15 32 16 33 34 35 17 36 37 38 1.4392 0.9852 1.4459 1.4522 1.489 1.4907 1.4233 1.5442 1.1128 1.1159 1.5394 1.1128 1.5285 1.1149 1.1143 1.1038 1.1029 1.415 1.4152 1.0956 1.0979 1.0961 1.3934 1.0906 1.3935 1.0869 1.398 1.0902 1.3984 1.09 1.4985 1.1056 1.1061 1.0853 1.33 1.0945 1.0801 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 5 7 4 4 6 3 3 3 5 5 18 1 1 1 4 4 7 3 3 3 9 9 21 2 2 2 5 5 23 3 3 10 6 6 6 25 25 26 8 8 12 8 8 13 10 10 15 11 11 15 2 2 2 16 16 33 12 12 13 14 14 17 16 16 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 30 14 6 8 8 5 18 19 18 19 19 4 7 20 7 20 20 9 21 22 21 22 22 5 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 13 29 29 15 31 31 15 32 32 16 33 34 33 34 34 13 35 35 17 36 36 37 38 38 109.6913 113.2406 113.4064 118.2443 118.6656 108.6408 112.2798 111.622 109.8927 108.5428 105.7832 110.7345 102.7418 108.8069 111.5897 111.343 111.2814 114.2792 108.0758 107.5108 110.2428 110.2658 106.1031 103.6477 110.6087 109.6145 110.9009 112.3615 109.5836 120.2681 120.7177 118.7367 111.128 111.688 112.0076 107.4603 107.3557 106.9432 120.1841 120.5429 119.2727 120.1054 120.604 119.288 120.8695 119.3624 119.7681 120.9309 119.3801 119.6889 103.9937 108.9513 109.0159 112.5005 112.2715 109.8674 119.1727 120.4234 120.4039 123.1559 113.9074 122.9366 124.1944 122.9654 112.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 14 14 14 7 7 7 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 3 3 3 18 18 18 19 19 19 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 10 10 31 31 11 11 32 32 2 2 33 33 34 34 14 14 36 36 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 5 5 5 7 7 7 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 4 7 20 5 23 24 16 33 34 5 18 19 5 18 19 9 21 22 9 21 22 10 11 10 11 1 7 20 1 7 20 1 7 20 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 15 31 15 31 15 32 15 32 13 35 13 35 12 35 12 35 17 36 17 36 17 36 37 38 37 38 -61.6148 179.112 61.0706 172.4843 53.5685 -67.3734 -179.5191 60.3105 -59.5839 106.5455 -131.7001 -13.1065 -107.7754 13.979 132.5726 74.3719 -162.5008 -48.3639 -71.1508 51.9765 166.1134 23.9059 -162.2214 167.7696 -18.3578 77.3717 -168.8356 -43.8269 -45.8289 67.9638 -167.0275 -161.0727 -47.28 77.7287 -177.451 -58.7364 64.2926 63.8737 -177.4118 -54.3827 -61.1693 57.5452 -179.4257 176.75 56.7594 -63.1758 54.803 -65.1877 174.8772 -62.024 177.9854 58.0502 173.8394 -5.9406 -0.1535 -179.9335 -173.6666 5.7389 0.2984 179.7039 0.0301 -179.9374 179.8129 -0.1546 -0.3237 179.7928 -179.737 0.3796 -0.0481 179.9875 179.9193 -0.0451 0.1958 -179.8397 -179.921 0.0434 -178.2255 1.8867 -60.4827 119.6296 64.0687 -115.819 0.1031 -179.8582 179.9808 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9198 LenP2D= 29472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00194 0.00264 0.00380 0.00430 0.00530 0.00663 0.00901 0.00919 0.01067 0.01799 0.01841 0.01959 0.02001 0.02100 0.02117 0.02138 0.02144 0.02150 0.02477 0.02854 0.03129 0.03179 0.04508 0.04671 0.05002 0.05255 0.05312 0.05459 0.05512 0.05588 0.05626 0.05937 0.06492 0.07360 0.07438 0.09259 0.09584 0.10899 0.11670 0.12551 0.13045 0.13333 0.13952 0.14477 0.15773 0.15957 0.15982 0.15999 0.16001 0.16005 0.16051 0.16067 0.16093 0.16182 0.16509 0.17449 0.19782 0.21179 0.21646 0.21989 0.22031 0.22143 0.22812 0.23139 0.23638 0.24543 0.25467 0.27118 0.29174 0.29246 0.29641 0.31960 0.32042 0.32287 0.32371 0.32691 0.32837 0.32985 0.33056 0.33186 0.33331 0.33418 0.33816 0.34020 0.34150 0.34221 0.34410 0.34789 0.34808 0.34875 0.35336 0.35429 0.35651 0.35922 0.37406 0.39247 0.40011 0.40389 0.40813 0.43384 0.44440 0.45250 0.46240 0.47046 0.50347 0.51529 0.60017 RFO step: Lambda=-9.98464584D-09. 1 2 0.00177675 0.00000099 0.00000039 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A62 A63 A64 A65 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 2.77873 1.87488 2.77429 2.78468 2.79054 2.79315 2.67012 2.92244 2.08767 2.09020 2.89440 2.10167 2.92585 2.08957 2.09067 2.09850 2.10208 2.70837 2.70524 2.08989 2.08551 2.08838 2.66316 2.06672 2.66396 2.06643 2.67172 2.07218 2.67088 2.07226 2.84665 2.10049 2.10734 2.06861 2.56130 2.07632 2.07350 2.07006 1.88698 1.95697 2.01530 2.13224 2.11312 1.96706 1.92400 1.91169 1.90986 1.87998 1.86814 1.95363 1.83698 1.92404 1.95747 1.89555 1.89517 1.99042 1.90768 1.87742 1.92667 1.90438 1.85150 1.86420 1.93633 1.93555 1.91219 1.92267 1.89299 2.11963 2.11611 2.04724 1.92777 1.94245 1.93395 1.89190 1.88310 1.88279 2.10983 2.10343 2.06969 2.11201 2.10339 2.06774 2.11739 2.07229 2.09340 2.11574 2.07378 2.09362 1.88552 1.92823 1.89947 1.93998 1.92553 1.88498 2.06406 2.10946 2.10967 2.17123 2.00843 2.10332 2.12476 2.12125 2.03717 -0.89645 -3.02723 1.21545 3.13884 1.05582 -1.04907 -3.04310 1.11460 -0.95220 1.58487 -2.55885 -0.50769 -1.78111 0.35836 2.40953 1.50204 -2.61539 -0.61249 -1.41784 0.74792 2.75082 0.26626 -2.89739 -3.11208 0.00747 1.10662 -3.11631 -1.02170 -1.04076 1.01950 3.11411 -3.06581 -1.00555 1.08906 -3.04888 -0.95030 1.13077 1.10601 -3.07860 -0.99752 -0.98881 1.10976 -3.09235 -3.13701 1.04381 -1.05122 0.99066 -1.11171 3.07644 -1.03752 -3.13989 1.04826 3.12962 0.01157 0.00925 -3.10880 -3.11809 0.03336 0.00234 -3.12941 -0.01241 -3.13909 3.10609 -0.02059 -0.01117 3.14062 3.12077 -0.01063 0.00357 -3.13501 3.13007 -0.00851 0.00815 -3.13645 3.13944 -0.00517 -2.28245 0.88117 -0.16424 2.99939 1.92634 -1.19322 0.03666 -3.10318 -3.12810 0.01524 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00004 -0.00004 0.00008 -0.00019 -0.00027 -0.00014 -0.00040 -0.00028 -0.00030 0.00001 0.00002 0.00002 0.00048 0.00059 0.00055 0.00116 0.00126 0.00123 0.00083 0.00085 0.00084 0.00017 0.00018 0.00018 -0.00139 -0.00119 -0.00066 -0.00046 0.00074 0.00086 0.00064 0.00066 0.00079 0.00056 0.00070 0.00082 0.00060 0.00059 0.00056 0.00058 0.00036 0.00034 0.00036 0.00056 0.00054 0.00055 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00008 -0.00007 -0.00006 0.00014 -0.00002 -0.00005 -0.00021 -0.00015 -0.00023 0.00004 -0.00003 0.00001 -0.00004 0.00017 0.00012 0.00001 -0.00001 0.00008 0.00006 0.00004 -0.00001 0.00009 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00005 -0.00007 0.00009 -0.00003 0.00000 -0.00012 -0.00022 -0.00014 -0.00009 -0.00002 2.77872 1.87486 2.77430 2.78462 2.79057 2.79318 2.67006 2.92240 2.08767 2.09020 2.89442 2.10167 2.92584 2.08957 2.09064 2.09851 2.10208 2.70838 2.70527 2.08990 2.08551 2.08838 2.66320 2.06672 2.66395 2.06643 2.67170 2.07218 2.67091 2.07227 2.84665 2.10052 2.10734 2.06861 2.56132 2.07633 2.07350 2.07006 1.88711 1.95706 2.01542 2.13223 2.11315 1.96718 1.92398 1.91165 1.90988 1.87989 1.86814 1.95381 1.83700 1.92406 1.95743 1.89548 1.89505 1.99035 1.90774 1.87738 1.92669 1.90444 1.85149 1.86413 1.93638 1.93554 1.91211 1.92279 1.89298 2.11968 2.11608 2.04723 1.92781 1.94243 1.93392 1.89188 1.88311 1.88281 2.10983 2.10351 2.06962 2.11202 2.10336 2.06776 2.11740 2.07227 2.09342 2.11575 2.07377 2.09362 1.88555 1.92827 1.89950 1.93994 1.92551 1.88495 2.06405 2.10947 2.10967 2.17125 2.00843 2.10329 2.12472 2.12122 2.03725 -0.89665 -3.02750 1.21531 3.13844 1.05553 -1.04937 -3.04309 1.11462 -0.95219 1.58535 -2.55826 -0.50714 -1.77994 0.35963 2.41075 1.50287 -2.61454 -0.61164 -1.41767 0.74810 2.75099 0.26487 -2.89857 -3.11274 0.00701 1.10736 -3.11544 -1.02106 -1.04010 1.02029 3.11467 -3.06511 -1.00473 1.08966 -3.04829 -0.94974 1.13135 1.10638 -3.07826 -0.99716 -0.98825 1.11030 -3.09180 -3.13703 1.04380 -1.05122 0.99061 -1.11176 3.07641 -1.03760 -3.13996 1.04820 3.12977 0.01156 0.00920 -3.10901 -3.11824 0.03313 0.00238 -3.12944 -0.01240 -3.13913 3.10626 -0.02047 -0.01116 3.14060 3.12085 -0.01057 0.00360 -3.13502 3.13016 -0.00847 0.00810 -3.13646 3.13941 -0.00515 -2.28241 0.88110 -0.16415 2.99936 1.92634 -1.19334 0.03644 -3.10333 -3.12819 0.01523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.006938 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 5 30 7 14 4 6 8 5 18 19 7 20 9 21 22 23 24 10 11 25 26 27 12 28 13 29 15 31 15 32 16 33 34 35 17 36 37 38 1.4704 0.9921 1.4681 1.4736 1.4767 1.4781 1.413 1.5465 1.1047 1.1061 1.5316 1.1122 1.5483 1.1058 1.1063 1.1105 1.1124 1.4332 1.4316 1.1059 1.1036 1.1051 1.4093 1.0937 1.4097 1.0935 1.4138 1.0966 1.4134 1.0966 1.5064 1.1115 1.1152 1.0947 1.3554 1.0987 1.0973 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 7 4 4 6 3 3 3 5 5 18 1 1 1 4 4 7 3 3 3 9 9 21 2 2 2 5 5 23 3 3 10 6 6 6 25 25 26 8 8 12 8 8 13 10 10 15 11 11 15 2 2 2 16 16 33 12 12 13 14 14 17 16 16 37 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 30 14 6 8 8 5 18 19 18 19 19 4 7 20 7 20 20 9 21 22 21 22 22 5 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 13 29 29 15 31 31 15 32 32 16 33 34 33 34 34 13 35 35 17 36 36 37 38 38 108.1159 112.1264 115.4684 122.1684 121.0728 112.7044 110.2369 109.5319 109.4271 107.7149 107.0365 111.9346 105.2512 110.2394 112.1546 108.6069 108.5853 114.0426 109.3021 107.5685 110.3901 109.1132 106.0833 106.8106 110.9433 110.8991 109.5605 110.1606 108.4601 121.4459 121.2444 117.2983 110.453 111.2942 110.8071 108.3978 107.8935 107.876 120.8843 120.5178 118.5846 121.0095 120.5153 118.4729 121.3177 118.7336 119.9432 121.223 118.8189 119.9555 108.0322 110.4793 108.8316 111.1526 110.3247 108.0016 118.2619 120.8629 120.875 124.4024 115.0744 120.5112 121.74 121.5389 116.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 14 14 14 7 7 7 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 3 3 3 18 18 18 19 19 19 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 10 10 31 31 11 11 32 32 2 2 33 33 34 34 14 14 36 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 5 5 5 7 7 7 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 4 7 20 5 23 24 16 33 34 5 18 19 5 18 19 9 21 22 9 21 22 10 11 10 11 1 7 20 1 7 20 1 7 20 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 15 31 15 31 15 32 15 32 13 35 13 35 12 35 12 35 17 36 17 36 17 36 37 38 37 -51.3629 -173.4477 69.6404 179.8424 60.494 -60.1075 -174.3566 63.8621 -54.5573 90.8063 -146.6111 -29.0882 -102.0498 20.5327 138.0556 86.0605 -149.8507 -35.0929 -81.2364 42.8524 157.6103 15.2554 -166.0081 -178.3088 0.4278 63.4047 -178.5513 -58.539 -59.6309 58.4132 178.4254 -175.6578 -57.6137 62.3985 -174.6879 -54.4484 64.7886 63.3699 -176.3906 -57.1537 -56.6549 63.5846 -177.1785 -179.7372 59.8057 -60.2307 56.7607 -63.6964 176.2672 -59.4456 -179.9027 60.0609 179.3143 0.6631 0.5298 -178.1213 -178.6532 1.9112 0.1339 -179.3017 -0.7111 -179.8566 177.9656 -1.1799 -0.6401 179.9441 178.8067 -0.609 0.2043 -179.6229 179.3396 -0.4876 0.4672 -179.7056 179.8765 -0.2964 -130.775 50.4876 -9.4103 171.8523 110.3709 -68.3665 2.1007 -177.7993 -179.2267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566117 0.000000 3.061216 4.103130 0.000000 2.455501 2.873291 1.488977 0.000000 1.439213 2.347549 2.464024 1.544188 0.000000 4.340352 4.461667 1.490743 2.490563 3.432485 0.000000 2.327782 1.445915 3.833098 2.550263 1.539450 4.640601 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4.453351 5.988157 8.933562 8.292997 5.782924 4.417687 5.988871 5.005310 2.459658 5.699409 4.341465 0.000000 5.053702 2.133798 5.941710 4.478315 4.121347 6.569441 2.742340 6.915171 6.996476 6.832382 8.273145 8.085413 9.327654 1.111532 9.265850 2.170969 2.680349 4.377835 4.102245 4.614598 7.545576 6.070901 3.144368 2.547927 7.671805 7.676553 6.234260 5.969584 8.629108 5.913801 8.259276 10.338318 0.000000 4.902365 2.115630 6.279684 4.923500 4.049696 6.752202 2.644650 7.367643 7.441593 7.394917 8.702868 8.697892 9.825355 1.115155 9.845199 2.163264 3.198645 5.135808 4.647369 4.208652 7.591869 6.035166 2.442948 3.007662 7.986392 8.263663 6.846830 6.557308 8.982984 5.811802 8.922689 10.815936 1.801447 0.000000 6.413143 9.135325 5.387453 6.303578 7.062994 6.277308 8.226714 3.974614 6.733916 3.453630 3.452960 2.187459 2.187190 10.361391 1.094659 11.369152 12.153073 5.958584 7.163713 7.613701 6.048090 7.240652 8.836395 7.979033 7.568386 6.025379 7.254957 4.337564 4.336343 5.649032 2.522724 2.522700 10.230475 10.839071 0.000000 6.183012 2.659956 6.423607 5.291952 4.885254 6.351676 4.033651 7.749399 6.650885 8.209465 8.875813 9.605736 10.178005 2.208910 10.526159 1.098742 2.134588 5.793179 4.536594 4.649295 7.240438 5.482871 4.264618 4.655319 6.891471 7.620095 5.953165 7.624152 8.857024 6.865995 10.076109 11.034619 3.120774 2.623583 11.594767 0.000000 7.365900 3.936585 7.625592 6.265259 6.224685 7.947256 5.034005 8.697133 7.965954 8.798548 9.934506 10.055642 11.059730 2.801175 11.134176 2.146101 1.097251 6.220513 5.539755 6.523771 8.999383 7.399346 5.470251 4.950895 8.451717 8.680558 7.010772 8.050999 10.130866 8.146217 10.299146 11.996788 2.489670 3.481162 12.111579 3.120196 0.000000 8.102613 4.441443 8.059945 6.856195 6.800301 8.043819 5.804282 9.292825 7.959756 9.656028 10.411933 10.990634 11.658947 3.530020 11.942025 2.142493 1.095427 7.080306 5.967437 6.804183 9.047903 7.344796 6.188468 6.043324 8.207543 8.804090 7.033971 9.034444 10.417591 8.809301 11.384709 12.514617 3.772585 4.125072 12.974803 2.486289 1.866771 0.000000 0.8798671 0.1871716 0.1680777 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9154 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.898555034010 -749.995752787169 -0.097197753159 -750.189669991599 -0.193917204430 -750.202303943230 -0.012633951631 -750.217806907327 -0.015502964098 -750.219301306670 -0.001494399343 -750.219327547649 -0.000026240980 -750.219331731400 -0.000004183750 -750.219270593874 0.000061137526 -750.219270723655 -0.000000129781 -750.219270904379 -0.000000180724 -750.219271027036 -0.000000122657 -750.219271037525 -0.000000010489 -750.219271037772 -0.000000000246 -750.219271037783 -0.000000000011 -750.219271037799 -0.000000000016 -750.219271038 16 7.470106853827e+02 -4.134448186932e+03 1.443951734358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13385346e-01 -5.08946332e-01 5.15202161e-02 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 8 8 7 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 1 1 1 -0.012060417 0.020573719 -0.002932967 -0.000131013 -0.006101689 -0.002133773 0.001691793 -0.009466560 0.017213959 0.007567279 -0.004203348 -0.006506771 0.010153313 0.006999011 0.011975035 -0.001011038 0.006468858 -0.014729867 -0.003862603 -0.011963783 -0.008111489 0.014496000 -0.003328376 -0.010841402 -0.002251238 -0.003107491 0.005112334 0.005612360 0.004765457 0.003205763 0.002024073 -0.004591248 -0.001770391 -0.002214896 0.007945354 0.005731489 -0.008324065 -0.005512241 -0.002028611 -0.008586615 -0.003648514 -0.001996308 -0.010598476 0.003317960 0.001804425 -0.010780769 0.004763281 -0.001889743 0.021602225 -0.011671933 0.003845223 0.000980618 -0.001629735 -0.005842264 -0.005622072 0.001734535 -0.005214999 0.004296031 -0.005553633 0.005684729 0.005952975 0.000952646 0.003084926 -0.004615840 0.000670650 0.002571180 -0.001163495 0.004143641 -0.002456214 -0.004715063 0.004691067 0.003422834 0.001432737 -0.005867564 -0.003221271 -0.004462322 0.000910469 0.000782295 0.005106975 0.001915582 0.003167656 -0.000100631 0.001935210 0.000043721 -0.000450615 -0.003491405 -0.001368446 -0.004592763 -0.000446917 -0.002466322 -0.000238912 0.003729223 0.001847224 -0.003164677 -0.002810773 -0.001131064 0.004370042 0.003229050 0.003208855 0.004289131 0.003550812 -0.000237290 -0.006281220 0.002101847 0.001102952 0.000476794 -0.002045102 -0.000379317 0.004254118 0.012419734 0.002916559 0.000922274 -0.011377792 -0.001462651 0.021602225 0.006296008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.233529572653 -750.233544621697 -0.000015049044 -750.233544440733 0.000000180964 -750.233544683459 -0.000000242726 -750.233544688451 -0.000000004992 -750.233544689627 -0.000000001176 -750.233544689714 -0.000000000087 -750.233544689753 -0.000000000039 -750.233544690 8 7.463803682925e+02 -4.104746431002e+03 1.429421974789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85948 0.94324 0.92060 1.01627 1.09676 1.32692 0.24734 0.39625 0.51494 1.13240 0.85937 0.94322 0.92358 0.98286 1.10006 1.32322 0.20854 0.36801 0.45529 1.15911 0.83117 0.80470 0.73601 0.93102 1.01174 1.14488 0.05505 0.17158 0.33462 1.17429 0.81419 0.73137 0.65078 0.82048 0.92504 0.90176 0.10391 0.20979 0.13895 1.17446 0.81401 0.74729 0.53118 0.82604 0.79376 0.91934 0.03571 0.04969 0.16110 1.17432 0.81426 0.73371 0.64025 0.95855 0.79111 0.88166 0.20532 0.05774 0.13706 1.17441 0.81411 0.74723 0.60730 0.82463 0.80723 0.95485 0.05721 0.09052 0.20088 1.17443 0.81412 0.76691 0.31187 0.85098 0.90265 0.80834 -0.11341 -0.09038 0.14515 1.17425 0.81437 0.72562 0.68281 0.92797 0.87855 0.90090 0.23971 0.14986 0.17748 1.17431 0.81413 0.74597 0.52810 0.93379 0.88016 0.82264 0.13005 0.12431 0.23363 1.17431 0.81412 0.74536 0.53230 0.90082 0.90388 0.83135 0.02818 0.18610 0.26718 1.17443 0.81411 0.75507 0.53294 0.91253 0.90296 0.78403 -0.02742 0.16150 0.22743 1.17443 0.81410 0.75475 0.53357 0.92552 0.89218 0.78251 0.10629 0.05601 0.19787 1.17441 0.81418 0.74840 0.63151 0.74273 0.91062 0.93915 0.03691 0.11305 0.17623 1.17437 0.81421 0.74958 0.52604 0.92354 0.88376 0.81097 0.11863 0.05193 0.21977 1.17449 0.81415 0.76591 0.44112 0.81291 0.84194 0.91784 0.12362 0.07938 0.08968 1.17447 0.81431 0.75798 0.57448 0.83360 0.86852 0.90256 0.22385 0.25735 0.15243 0.51366 0.25877 0.51075 0.23206 0.51530 0.29111 0.51600 0.26159 0.51647 0.26108 0.51279 0.26517 0.51285 0.29536 0.50896 0.27643 0.51063 0.24876 0.51014 0.26770 0.51568 0.22666 0.51885 0.25307 0.48165 0.15462 0.51685 0.26340 0.51708 0.26485 0.51360 0.28731 0.51117 0.29392 0.51616 0.25832 0.51302 0.25319 0.51247 0.26925 0.51263 0.26638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H -0.454137 -0.296549 -0.179876 -0.470553 -0.052577 -0.393977 -0.278375 0.429344 -0.671524 -0.387089 -0.383598 -0.237572 -0.237223 -0.287188 -0.272802 -0.061044 -0.559532 0.227575 0.257184 0.193587 0.222409 0.222456 0.222039 0.191793 0.214615 0.240605 0.222159 0.257658 0.228077 0.363729 0.219753 0.218067 0.199089 0.194915 0.225522 0.233786 0.218277 0.220980 0.00000 7.70220721e-01 -5.44360437e-01 -1.10598849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9577 -1.3836 -0.0281 2.3975 -96.5483 -101.4662 -103.8703 3.6780 3.5614 7.1223 4.0800 -0.8380 -3.2420 3.6780 3.5614 7.1223 36.7957 -2.3613 -13.3090 3.1444 2.9800 10.4508 22.5524 5.7550 2.1814 -8.6732 -6726.7004 -1345.4837 -491.2006 -61.4738 53.6573 -6.7188 26.8590 48.2182 -12.4261 -1298.4740 -1243.9560 -301.0277 35.9601 -6.8330 -6.4746 0 -750.2335447 8.132E-9 7.887E-6 3.0333841,-0.6230066,-2.4103775,2.7345178,2.6478326,5.2952631 C01 [X(C14H21N1O2)] 0.7702207 -0.5443604 -0.0110599 @ 0.000002337 -0.000013453 0.000000554 0.000012663 -0.000004541 -0.000003164 -0.000010185 -0.000012346 0.000007179 0.000024149 0.000008919 -0.000008733 -0.000026259 0.000020651 0.000005564 -0.000002324 -0.000015852 -0.000000435 -0.000006504 0.000009294 0.000006280 0.000004208 0.000012828 -0.000000261 0.000000672 0.000004814 -0.000002154 0.000017154 -0.000013508 -0.000004301 -0.000010216 -0.000004496 0.000003781 -0.000015499 -0.000000381 0.000006189 0.000005853 -0.000011791 0.000000675 -0.000019860 -0.000020610 -0.000013183 0.000004301 0.000009644 0.000005610 -0.000002700 0.000025692 -0.000010974 0.000005859 -0.000003818 0.000006934 -0.000004777 -0.000001317 -0.000002645 0.000003692 0.000002436 0.000000759 0.000002475 -0.000002032 0.000003925 0.000002720 -0.000001617 -0.000000116 -0.000005696 0.000004311 0.000000796 -0.000005953 0.000002698 -0.000005496 0.000004325 0.000000311 -0.000000356 0.000000088 -0.000004847 0.000002482 -0.000000249 -0.000000560 0.000000699 0.000002501 0.000000042 0.000000079 0.000001203 0.000003318 0.000004383 0.000002405 -0.000001440 -0.000001687 0.000000170 0.000004497 -0.000001888 0.000001584 -0.000000721 0.000003960 -0.000000598 -0.000002243 0.000003910 0.000004905 0.000006747 0.000005793 0.000003416 0.000001156 -0.000002093 -0.000001398 -0.000003322 0.000006308 0.000004189 -0.000003549 -0.000004332 0.000002079 0.000008219 -0.000006740 -0.000000728 -0.000003132 -0.000007301 214.1552999999999 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295411 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16788.inp" -scrdir="/scratch/" chk=000295411-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 000295411 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 16 16 14 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 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000025 0.027994 0.007648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.7105256239 212 492 212 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667108 0.000000 3.026332 4.276136 0.000000 2.500546 2.944612 1.476693 0.000000 1.470439 2.408706 2.516973 1.546489 0.000000 4.107189 4.699667 1.478070 2.498490 3.348036 0.000000 2.386006 1.468089 3.871654 2.554227 1.531649 4.659830 0.000000 3.460680 5.453866 1.412966 2.529596 3.487680 2.517336 4.816516 0.000000 5.418662 5.339653 2.539022 3.323625 4.503508 1.548294 5.591486 3.316253 0.000000 3.268035 5.695176 2.482638 2.965211 3.700546 3.839183 4.794258 1.433208 4.615639 0.000000 4.728667 6.735365 2.478742 3.831858 4.789970 2.918687 6.185048 1.431553 3.430532 2.446498 0.000000 4.422091 7.070568 3.768984 4.369520 5.058006 4.989503 6.106749 2.472591 5.646085 1.409281 2.813865 0.000000 5.576449 7.926677 3.767449 4.995236 5.894052 4.328084 7.240865 2.473046 4.739857 2.815867 1.409708 2.426691 0.000000 4.823191 1.473587 5.696362 4.302576 3.754676 6.138759 2.440574 6.815078 6.652730 6.913610 8.130403 8.241867 9.279591 0.000000 5.472569 8.093847 4.292806 5.234659 6.028726 5.210017 7.230323 2.879955 5.721154 2.460940 2.459785 1.413812 1.413371 9.350449 0.000000 6.055411 2.411415 6.421892 5.141409 4.811497 6.568198 3.740682 7.658743 6.834721 7.956444 8.868987 9.319195 10.105517 1.506382 10.327694 0.000000 7.184901 3.564344 7.355746 6.063053 5.944590 7.506028 4.847483 8.540738 7.552204 8.795907 9.733247 10.117986 10.939796 2.532470 11.133594 1.355383 0.000000 2.752537 3.336807 2.128305 1.104749 2.179130 3.374480 2.785188 2.645908 3.972427 2.592571 4.018417 3.913507 4.969672 4.478349 4.949965 5.439469 6.212889 0.000000 3.428254 2.547617 2.120426 1.106085 2.157784 2.568442 2.752475 3.335501 2.998870 3.934313 4.475214 5.309863 5.722050 3.858699 6.090680 4.422000 5.263437 1.777614 0.000000 2.128513 2.607090 2.752335 2.173960 1.112158 3.098310 2.160710 3.901214 4.359374 4.413311 5.015508 5.756851 6.224153 3.995996 6.560762 4.828410 6.061702 3.088577 2.490036 0.000000 4.485438 5.608548 2.118458 3.378758 4.005673 1.105753 5.435552 2.705818 2.193827 4.087201 2.662765 5.050330 3.994468 7.070207 5.036707 7.530151 8.524314 4.219117 3.623026 3.638673 0.000000 3.995392 4.061620 2.096627 2.564490 3.013604 1.106334 4.196277 3.375747 2.177828 4.554630 3.951343 5.808197 5.351809 5.486566 6.162284 5.824211 6.845952 3.618227 2.418719 2.464564 1.767618 0.000000 2.574193 2.133992 4.681792 3.510182 2.172102 5.417465 1.110481 5.573819 6.486261 5.487417 6.914221 6.733709 7.928406 2.720500 7.872951 4.059317 5.240770 3.782259 3.780466 2.514530 6.068492 4.858631 0.000000 2.671962 2.134890 4.171611 2.785785 2.181224 5.187786 1.112373 4.889140 5.999027 4.585587 6.313017 5.802498 7.235381 2.717610 7.040120 4.119652 5.008784 2.556705 3.078332 3.090488 6.003191 4.916017 1.803558 0.000000 6.234746 5.940510 3.482698 4.258030 5.270158 2.194756 6.335713 4.280986 1.105920 5.638398 4.203533 6.631702 5.478710 7.219221 6.587692 7.221537 7.928527 5.003128 3.831898 4.928716 2.520515 2.518208 7.164544 6.857669 0.000000 5.849312 6.148298 2.827047 3.802384 5.122243 2.203681 6.259710 3.123089 1.103604 4.380371 2.911700 5.194760 4.052227 7.450907 5.083119 7.713270 8.365815 4.223187 3.660463 5.132383 2.576072 3.105168 7.189754 6.523802 1.792041 0.000000 5.477702 4.768881 2.823406 3.112941 4.382384 2.198662 5.213259 3.742785 1.105122 4.847349 4.147861 5.965875 5.423743 5.960369 6.232343 6.046422 6.642022 3.649076 2.486014 4.357617 3.112741 2.527123 6.189146 5.544265 1.787561 1.785492 0.000000 2.649788 5.021325 2.738424 2.645509 3.151596 4.211029 3.999255 2.200476 5.051672 1.093661 3.449405 2.158016 3.908757 6.127511 3.437247 7.279961 8.111616 2.048244 3.655383 4.054442 4.635527 4.717136 4.667010 3.644547 6.100077 4.990327 5.091214 0.000000 5.297998 6.952191 2.732899 4.184745 5.153746 2.572301 6.584898 2.198826 2.891073 3.449663 1.093508 3.906838 2.157050 8.381341 3.435568 8.964731 9.832049 4.580621 4.628432 5.169824 2.088632 3.621982 7.318744 6.852639 3.443384 2.367296 3.807973 4.375177 0.000000 0.992143 4.400478 2.610461 2.609889 2.013402 3.687946 3.256048 2.799660 5.071462 2.721883 3.930964 3.803796 4.732753 5.664580 4.704323 6.808312 7.934222 2.934214 3.633539 2.444357 3.871264 3.765425 3.519744 3.543244 5.877751 5.394436 5.315324 2.415080 4.515496 0.000000 4.753140 7.474019 4.642266 4.997643 5.543644 5.956452 6.402885 3.455850 6.628987 2.162017 3.910307 1.096551 3.425942 8.524380 2.179207 9.697818 10.457249 4.378411 5.960803 6.352890 6.074525 6.705293 6.959280 5.945754 7.645790 6.202027 6.853386 2.459784 5.003372 4.271403 0.000000 6.579364 8.878328 4.639916 5.954013 6.865610 4.944984 8.251871 3.456328 5.202683 3.912372 2.163366 3.426157 1.096594 10.255614 2.178978 11.015413 11.842676 5.994305 6.606043 7.100197 4.453351 5.988158 8.933562 8.292996 5.782925 4.417686 5.988870 5.005310 2.459658 5.699408 4.341464 0.000000 5.053702 2.133797 5.941710 4.478314 4.121346 6.569440 2.742339 6.915171 6.996476 6.832382 8.273145 8.085412 9.327654 1.111531 9.265850 2.170969 2.680349 4.377835 4.102244 4.614597 7.545576 6.070901 3.144368 2.547927 7.671804 7.676552 6.234259 5.969584 8.629108 5.913800 8.259275 10.338317 0.000000 4.902365 2.115631 6.279684 4.923499 4.049696 6.752202 2.644650 7.367643 7.441593 7.394917 8.702868 8.697892 9.825355 1.115155 9.845199 2.163265 3.198646 5.135808 4.647369 4.208652 7.591869 6.035166 2.442948 3.007662 7.986392 8.263663 6.846830 6.557307 8.982985 5.811802 8.922689 10.815935 1.801447 0.000000 6.413144 9.135325 5.387452 6.303578 7.062994 6.277308 8.226714 3.974614 6.733916 3.453630 3.452961 2.187459 2.187190 10.361391 1.094660 11.369153 12.153073 5.958584 7.163714 7.613701 6.048090 7.240653 8.836396 7.979033 7.568387 6.025379 7.254958 4.337565 4.336343 5.649033 2.522724 2.522700 10.230475 10.839071 0.000000 6.183012 2.659956 6.423608 5.291952 4.885254 6.351676 4.033651 7.749399 6.650884 8.209466 8.875813 9.605736 10.178005 2.208910 10.526159 1.098742 2.134589 5.793180 4.536593 4.649294 7.240438 5.482870 4.264618 4.655319 6.891471 7.620095 5.953164 7.624152 8.857024 6.865995 10.076109 11.034619 3.120774 2.623583 11.594767 0.000000 7.365900 3.936585 7.625592 6.265259 6.224685 7.947255 5.034005 8.697133 7.965954 8.798549 9.934506 10.055642 11.059730 2.801175 11.134176 2.146100 1.097250 6.220514 5.539754 6.523770 8.999383 7.399346 5.470251 4.950895 8.451717 8.680557 7.010772 8.050999 10.130866 8.146216 10.299146 11.996787 2.489670 3.481162 12.111579 3.120196 0.000000 8.102613 4.441442 8.059945 6.856194 6.800300 8.043819 5.804282 9.292825 7.959755 9.656029 10.411933 10.990633 11.658947 3.530020 11.942024 2.142491 1.095427 7.080307 5.967436 6.804182 9.047903 7.344795 6.188467 6.043323 8.207543 8.804089 7.033970 9.034444 10.417591 8.809300 11.384709 12.514616 3.772585 4.125072 12.974802 2.486289 1.866771 0.000000 C14H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,16,6,15,12,13,10,11,14,4,7,8,5,3,1,2/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,13.3/rA:38OONCCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s6;s8;s8;s10;s11;s2;s12s13;s14;s16;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8798671 0.1871716 0.1680777 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= 10440 NPrTT= 52423 LenC2= 9154 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.929164506777 -750.015724977180 -0.086560470403 -750.198198626525 -0.182473649345 -750.210156762276 -0.011958135751 -750.231550814806 -0.021394052530 -750.233215166402 -0.001664351596 -750.233252403871 -0.000037237469 -750.233258487666 -0.000006083794 -750.233537505502 -0.000279017837 -750.233537664761 -0.000000159258 -750.233537933202 -0.000000268442 -750.233538026989 -0.000000093787 -750.233538042156 -0.000000015166 -750.233538042846 -0.000000000691 -750.233538042949 -0.000000000103 -750.233538042944 0.000000000005 -750.233538043 16 7.463804000990e+02 -4.104746572089e+03 1.429422108323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737157. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.48D+02 1.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.97D+01 2.00D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.90D-01 6.43D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 8.67D-05 9.09D-04. 60 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 7.07D-09 9.72D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.22D-13 4.79D-08. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 3.90D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.404 18.831 159.248 -0.741 12.953 119.536 357.323 30.690 282.840 -0.032 39.345 210.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2372.400S 2018-04-22T21:20:48.000+02:00 -18.76782 -18.75708 -14.01655 -9.95216 -9.95203 -9.94419 -9.94230 -9.93423 -9.92802 -9.91369 -9.90337 -9.89622 -9.89559 -9.89162 -9.88995 -9.88885 -9.88622 -0.93873 -0.92518 -0.86116 -0.75790 -0.72536 -0.69997 -0.68840 -0.66480 -0.65504 -0.61990 -0.59776 -0.57115 -0.54088 -0.52864 -0.50890 -0.50620 -0.47775 -0.46751 -0.44316 -0.43135 -0.42505 -0.42035 -0.41136 -0.40367 -0.39525 -0.38524 -0.37521 -0.37170 -0.36335 -0.35998 -0.34698 -0.34384 -0.32969 -0.32805 -0.31761 -0.31486 -0.30875 -0.30327 -0.28776 -0.28288 -0.27291 -0.24933 -0.24028 -0.22084 -0.21470 -0.20934 -0.15888 -0.03907 -0.02852 -0.01236 0.03714 0.07339 0.08030 0.09076 0.09163 0.10177 0.10610 0.11245 0.11761 0.11862 0.12107 0.12205 0.13062 0.13581 0.13731 0.14452 0.14879 0.15156 0.15575 0.15687 0.17014 0.17282 0.17701 0.18347 0.19067 0.19541 0.20049 0.21080 0.21630 0.22940 0.23352 0.24138 0.24296 0.25553 0.26111 0.27132 0.27364 0.28640 0.28940 0.29165 0.30128 0.30552 0.31031 0.31289 0.32640 0.32926 0.33617 0.34900 0.35645 0.35693 0.36588 0.37597 0.37681 0.38515 0.38870 0.39765 0.40270 0.40428 0.41317 0.41491 0.42757 0.42969 0.43699 0.44897 0.45165 0.45769 0.47408 0.48884 0.49980 0.50841 0.52208 0.52965 0.55964 0.56350 0.57542 0.58136 0.63425 0.63703 0.64515 0.65970 0.67473 0.69875 0.73070 0.73461 0.76265 0.81635 0.82940 0.84973 0.86175 0.86995 0.88292 0.88884 0.90631 0.91990 0.93971 0.94845 0.95529 0.96137 0.99605 1.00242 1.00632 1.01363 1.01989 1.02831 1.04958 1.07736 1.08770 1.09703 1.10679 1.12266 1.12911 1.14793 1.15861 1.17240 1.17806 1.20318 1.22579 1.25031 1.28550 1.29740 1.32996 1.34116 1.37016 1.48044 1.51577 1.57639 1.70776 1.75665 22.31235 22.38329 22.48372 22.52590 22.54978 22.56949 22.57430 22.60136 22.62738 22.64822 22.65479 22.67660 22.70049 22.78822 31.56885 41.51504 41.52697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H -0.454157 -0.296560 -0.179852 -0.470639 -0.052535 -0.394102 -0.278412 0.429427 -0.671457 -0.386997 -0.383674 -0.237632 -0.237239 -0.287210 -0.272783 -0.061040 -0.559540 0.227613 0.257203 0.193607 0.222426 0.222473 0.222040 0.191799 0.214605 0.240598 0.222146 0.257629 0.228106 0.363729 0.219770 0.218077 0.199087 0.194918 0.225518 0.233794 0.218279 0.220985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.090428 -0.296560 -0.179852 0.014177 0.141072 0.050796 0.135428 0.429427 0.005892 -0.129367 -0.155568 -0.017862 -0.019162 0.106794 -0.047265 0.172754 -0.120276 0.00000 7.68060254e-01 5.47366880e-01 -1.20815620e-02 2.26403679e+02 1.88312349e+01 1.59247994e+02 -7.41185108e-01 1.29530833e+01 1.19536362e+02 -7.3006 -0.0010 -0.0008 0.0002 5.0327 6.8171 14.3562 29.9967 46.1060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1969 29.9449 46.0936 52.0036 77.2471 79.7825 90.5009 102.6055 121.9763 138.8190 182.4111 198.9465 213.0069 220.0484 291.7239 296.1219 359.5211 366.5192 384.9610 402.9664 424.8968 449.2221 456.9881 489.3446 509.2870 524.7681 595.5282 615.0444 636.6192 695.7785 728.3932 749.8668 794.3763 816.1415 833.1001 871.0681 876.2600 903.8468 928.7197 939.0784 953.0839 955.3287 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