Gaussian 09 GINC-KIMIK2023 CBGUSER 000265699 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6118.inp" -scrdir="/scratch/" chk=000265699.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265699 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 7 8 10 30 14 21 11 20 22 7 11 13 12 9 10 16 17 11 14 23 15 24 15 25 18 26 19 27 20 28 20 29 31 32 33 34 35 36 1.3792 1.4044 1.3667 0.9964 1.3645 1.452 1.2085 1.3718 1.4496 1.4038 1.4687 1.4183 1.4056 1.4646 1.3562 1.4118 1.4025 1.5037 1.3951 1.0837 1.3792 1.0964 1.4234 1.088 1.386 1.0926 1.3967 1.0922 1.4144 1.0887 1.4014 1.085 1.0938 1.0983 1.094 1.0937 1.0937 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 14 20 7 7 11 1 1 6 1 1 9 8 8 16 2 2 8 4 4 6 7 7 14 6 6 15 3 3 12 13 13 14 9 9 18 9 9 19 16 16 20 17 17 20 5 5 18 3 3 3 31 31 32 5 5 5 34 34 35 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 30 21 22 11 13 13 6 12 12 9 10 10 16 17 17 8 11 11 6 10 10 14 23 23 15 24 24 12 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 31 32 33 32 33 33 34 35 36 35 36 36 117.909 111.2755 118.3021 118.1195 121.7326 117.9358 120.3316 123.0985 113.8176 123.0839 109.4645 122.1076 128.4253 119.7197 120.2166 120.0573 124.4574 112.162 123.3791 124.783 123.4643 111.7525 116.7549 119.7166 123.5278 120.9807 118.0159 121.0034 125.3316 112.4775 122.1909 119.0536 122.0052 118.9411 120.2783 119.6754 120.0451 120.565 119.568 119.8671 118.782 121.8462 119.3698 118.5126 119.8981 121.5889 112.5366 125.6736 121.7898 110.195 101.6466 110.2044 111.1422 112.0661 111.1189 110.333 110.3306 101.6367 112.1167 110.9779 110.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 30 30 21 21 14 14 14 22 22 20 20 20 11 11 13 13 7 7 13 13 7 7 11 11 1 1 6 6 1 1 10 10 1 1 9 9 8 8 17 17 8 8 16 16 2 2 8 8 7 7 23 23 6 6 24 24 3 3 12 12 9 9 26 26 9 9 27 27 16 16 28 28 17 17 29 29 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 8 8 10 10 14 14 21 21 21 20 20 22 22 22 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 12 9 10 8 11 12 15 31 32 33 18 19 34 35 36 1 12 1 12 4 10 4 10 15 24 15 24 14 23 14 23 16 17 16 17 2 11 2 11 18 26 18 26 19 27 19 27 4 6 4 6 3 15 3 15 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 5 19 5 19 5 18 5 18 0.3233 -179.7178 179.2678 -1.274 7.7123 -172.7305 0.3576 -179.6649 -62.3359 179.7463 61.8512 179.7714 -0.2548 62.2749 -62.1613 -179.9422 0.0557 -179.8995 -179.992 0.0529 -179.7499 0.3907 0.2989 -179.5605 -0.0355 179.9668 179.9175 -0.0802 179.9477 0.2435 -0.0933 -179.7976 -121.9438 57.1333 58.642 -122.281 -178.6376 1.8535 0.7104 -178.7985 -179.4576 0.9322 1.4638 -178.1464 179.6033 -0.4174 -1.3228 178.6565 -0.7616 179.1 178.8012 -1.3372 -179.9056 0.119 -0.2137 179.8108 0.061 179.9791 -179.9413 -0.0233 179.9156 -0.005 -0.1061 179.9733 -0.7592 179.7631 178.8495 -0.6281 0.4826 -179.7281 -179.4966 0.2927 179.8911 -0.0839 -0.6181 179.4069 -179.7467 0.2248 0.4677 -179.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10658 LenP2D= 33963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.01003 0.01038 0.01086 0.01431 0.01684 0.01787 0.01828 0.01887 0.01906 0.01939 0.01982 0.01989 0.02026 0.02036 0.02061 0.02065 0.02075 0.02088 0.02094 0.02103 0.02107 0.02111 0.02140 0.02161 0.02168 0.02190 0.03435 0.04212 0.09934 0.09965 0.10597 0.10615 0.15762 0.15946 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16050 0.16097 0.16227 0.16837 0.21700 0.22010 0.22701 0.23017 0.23664 0.24033 0.24632 0.24722 0.24933 0.24995 0.24998 0.25000 0.25072 0.25129 0.25998 0.30122 0.31230 0.32315 0.33840 0.33871 0.34082 0.34360 0.34381 0.34393 0.34478 0.34540 0.34577 0.34968 0.35056 0.35393 0.35482 0.35826 0.36929 0.38113 0.38949 0.39578 0.40810 0.40978 0.41894 0.42385 0.42855 0.44039 0.44700 0.45019 0.45612 0.46088 0.47532 0.48086 0.48455 0.49445 0.50594 0.51226 0.52584 0.55015 0.86555 RFO step: Lambda=-3.13021689D-07. 1 2 0.00078711 0.00000037 0.00000031 0.00000019 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 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 2.65163 2.67018 2.64304 1.87744 2.63834 2.77150 2.40437 2.64079 2.77253 2.67651 2.79821 2.69301 2.66915 2.78654 2.62383 2.69989 2.68305 2.80152 2.66567 2.06406 2.63747 2.06853 2.69933 2.06618 2.65257 2.07127 2.66265 2.06799 2.68134 2.06730 2.68148 2.06729 2.09201 2.07753 2.09186 2.09178 2.09178 2.07752 2.08397 1.93110 2.05534 2.05668 2.11951 2.05156 2.11192 2.11848 2.02124 2.14340 1.95986 2.11625 2.20646 2.11352 2.10558 2.06376 2.14323 2.00183 2.13807 2.14924 2.14653 1.98733 2.05946 2.07539 2.14831 2.11487 2.04742 2.12090 2.16970 2.00672 2.10676 2.09033 2.12723 2.06563 2.10947 2.09781 2.07364 2.11770 2.07639 2.08909 2.09583 2.11644 2.07072 2.08700 2.08294 2.11324 2.01316 2.17775 2.09220 1.93959 1.83479 1.93938 1.91617 1.91600 1.91643 1.94110 1.94089 1.83307 1.91631 1.91546 1.91541 -0.00677 -3.13638 3.12460 -0.05233 0.23000 -2.90041 0.00235 -3.13739 -1.07118 3.14005 1.06789 3.12695 -0.00175 1.07681 -1.06479 -3.13550 0.03297 -3.12145 -3.12969 -0.00093 3.12565 -0.00238 0.00585 -3.12218 0.00118 -3.13752 3.12180 -0.01691 3.12954 -0.00478 0.00011 -3.13420 -2.49914 0.61429 0.67999 -2.48977 -3.04378 0.08577 0.05719 -3.09645 3.14110 0.07267 0.02702 -3.04141 -3.13884 0.00381 -0.02463 3.11803 -0.05386 3.07419 3.09888 -0.05626 -3.13915 0.00048 -0.00516 3.13447 -0.00063 3.14053 3.13795 -0.00407 3.13958 -0.00160 -0.00023 -3.14140 -0.00778 -3.12834 3.06165 -0.05891 0.00298 -3.13627 -3.13969 0.00425 3.13928 -0.01452 -0.02280 3.10658 -3.13811 0.01691 0.00109 -3.12706 0.00000 0.00003 0.00019 0.00001 0.00008 -0.00001 0.00022 0.00009 -0.00001 0.00005 -0.00001 -0.00003 -0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00010 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00008 -0.00009 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00006 0.00004 0.00002 -0.00008 0.00006 0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00013 0.00002 0.00003 -0.00001 0.00007 0.00003 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00010 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00019 -0.00009 -0.00023 -0.00025 0.00004 0.00001 -0.00005 0.00007 0.00001 -0.00008 0.00009 0.00015 -0.00024 -0.00019 0.00012 0.00006 -0.00009 0.00009 0.00000 0.00001 0.00003 -0.00005 0.00009 -0.00007 -0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00008 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00007 0.00010 -0.00004 0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00012 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00006 0.00003 0.00007 -0.00006 0.00000 -0.00007 0.00000 0.00006 0.00000 0.00001 0.00050 0.00026 -0.00087 -0.00068 -0.00006 -0.00001 -0.00002 -0.00005 -0.00009 0.00013 0.00027 0.00014 0.00022 0.00018 -0.00016 -0.00017 -0.00006 -0.00007 -0.00034 0.00007 -0.00044 -0.00003 0.00005 0.00000 0.00015 0.00010 0.00003 0.00003 0.00004 0.00003 0.00119 0.00098 0.00144 0.00123 -0.00015 -0.00035 -0.00041 -0.00062 -0.00018 -0.00024 0.00002 -0.00004 0.00017 0.00007 -0.00003 -0.00014 0.00040 0.00000 0.00060 0.00019 0.00006 0.00001 0.00007 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00012 0.00002 -0.00005 0.00012 0.00005 0.00010 -0.00002 0.00004 -0.00008 -0.00012 0.00001 -0.00005 0.00008 0.00000 0.00010 0.00033 0.00001 0.00016 0.00002 0.00017 0.00019 0.00001 0.00006 0.00000 -0.00007 -0.00007 -0.00008 0.00009 0.00005 -0.00004 -0.00021 0.00000 0.00004 -0.00001 0.00001 -0.00006 0.00002 -0.00002 -0.00004 -0.00006 0.00002 -0.00011 0.00004 0.00012 -0.00004 0.00003 -0.00002 0.00003 0.00004 0.00003 -0.00003 -0.00014 -0.00051 0.00000 0.00015 -0.00001 0.00004 -0.00003 0.00010 0.00005 -0.00015 -0.00014 -0.00002 0.00015 -0.00002 0.00000 0.00001 -0.00025 0.00012 0.00013 -0.00010 0.00016 -0.00005 0.00015 -0.00019 0.00004 0.00004 -0.00005 0.00000 0.00009 -0.00002 -0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00003 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0.00002 -0.00006 -0.00031 -0.00002 0.00008 0.00000 0.00001 -0.00009 0.00004 0.00001 -0.00005 -0.00006 0.00004 -0.00014 0.00006 0.00015 -0.00001 0.00006 -0.00003 0.00006 0.00007 0.00007 -0.00003 -0.00032 -0.00061 -0.00023 -0.00010 0.00003 0.00005 -0.00008 0.00017 0.00006 -0.00023 -0.00005 0.00013 -0.00009 -0.00020 0.00012 0.00007 -0.00035 0.00021 0.00013 -0.00009 0.00018 -0.00010 0.00024 -0.00026 0.00002 0.00007 -0.00007 0.00000 0.00003 0.00005 -0.00009 -0.00004 -0.00001 0.00004 -0.00004 -0.00008 0.00014 -0.00007 0.00012 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00012 0.00008 -0.00003 0.00006 -0.00003 0.00005 -0.00010 0.00006 0.00006 -0.00012 0.00006 -0.00001 0.00016 -0.00012 -0.00012 0.00003 0.00007 0.00038 0.00040 0.00062 0.00004 0.00160 0.00176 -0.00010 -0.00012 0.00016 0.00012 0.00008 0.00018 0.00012 0.00025 0.00031 0.00021 -0.00024 -0.00026 -0.00019 -0.00021 -0.00065 -0.00027 -0.00070 -0.00032 0.00012 0.00010 0.00017 0.00015 0.00011 0.00004 0.00012 0.00005 0.00033 0.00000 0.00093 0.00061 -0.00041 -0.00059 -0.00107 -0.00125 -0.00030 -0.00042 0.00001 -0.00011 0.00024 0.00031 -0.00008 -0.00001 0.00090 0.00052 0.00107 0.00069 0.00003 0.00006 0.00010 0.00013 0.00005 -0.00002 0.00007 -0.00001 -0.00012 -0.00005 -0.00014 -0.00007 -0.00003 0.00010 0.00007 0.00020 0.00018 0.00029 0.00010 0.00021 0.00007 0.00013 -0.00006 0.00000 -0.00014 -0.00020 -0.00024 -0.00031 2.65162 2.67031 2.64351 1.87748 2.63853 2.77152 2.40461 2.64101 2.77253 2.67663 2.79820 2.69293 2.66906 2.78649 2.62394 2.69991 2.68299 2.80122 2.66565 2.06414 2.63747 2.06853 2.69924 2.06622 2.65258 2.07123 2.66258 2.06803 2.68120 2.06736 2.68162 2.06728 2.09208 2.07750 2.09192 2.09185 2.09185 2.07749 2.08364 1.93049 2.05511 2.05658 2.11954 2.05161 2.11185 2.11866 2.02130 2.14316 1.95980 2.11638 2.20637 2.11332 2.10570 2.06383 2.14288 2.00204 2.13821 2.14915 2.14672 1.98723 2.05970 2.07513 2.14833 2.11494 2.04735 2.12090 2.16973 2.00677 2.10667 2.09029 2.12722 2.06567 2.10943 2.09772 2.07377 2.11763 2.07651 2.08904 2.09586 2.11639 2.07074 2.08705 2.08282 2.11332 2.01313 2.17781 2.09217 1.93964 1.83469 1.93944 1.91624 1.91588 1.91649 1.94108 1.94105 1.83295 1.91619 1.91549 1.91548 -0.00639 -3.13599 3.12522 -0.05228 0.23159 -2.89865 0.00225 -3.13751 -1.07101 3.14017 1.06797 3.12713 -0.00164 1.07706 -1.06448 -3.13529 0.03273 -3.12171 -3.12988 -0.00114 3.12500 -0.00265 0.00515 -3.12250 0.00130 -3.13742 3.12197 -0.01675 3.12965 -0.00474 0.00024 -3.13415 -2.49882 0.61429 0.68092 -2.48916 -3.04419 0.08518 0.05612 -3.09770 3.14079 0.07225 0.02703 -3.04152 -3.13861 0.00413 -0.02471 3.11802 -0.05296 3.07471 3.09995 -0.05556 -3.13912 0.00054 -0.00506 3.13460 -0.00058 3.14050 3.13802 -0.00408 3.13946 -0.00164 -0.00037 -3.14147 -0.00781 -3.12824 3.06172 -0.05871 0.00316 -3.13599 -3.13959 0.00445 3.13935 -0.01439 -0.02286 3.10658 -3.13825 0.01671 0.00085 -3.12737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000032 0.002847 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.500347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 7 8 10 30 14 21 11 20 22 7 11 13 12 9 10 16 17 11 14 23 15 24 15 25 18 26 19 27 20 28 20 29 31 32 33 34 35 36 1.4032 1.413 1.3986 0.9935 1.3961 1.4666 1.2723 1.3974 1.4672 1.4163 1.4808 1.4251 1.4125 1.4746 1.3885 1.4287 1.4198 1.4825 1.4106 1.0923 1.3957 1.0946 1.4284 1.0934 1.4037 1.0961 1.409 1.0943 1.4189 1.094 1.419 1.094 1.107 1.0994 1.107 1.1069 1.1069 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 10 14 20 7 7 11 1 1 6 1 1 9 8 8 16 2 2 8 4 4 6 7 7 14 6 6 15 3 3 12 13 13 14 9 9 18 9 9 19 16 16 20 17 17 20 5 5 18 3 3 3 31 31 32 5 5 5 34 34 35 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 30 21 22 11 13 13 6 12 12 9 10 10 16 17 17 8 11 11 6 10 10 14 23 23 15 24 24 12 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 31 32 33 32 33 33 34 35 36 35 36 36 119.4025 110.6439 117.7623 117.839 121.4389 117.5457 121.0042 121.3802 115.8084 122.8076 112.2914 121.2525 126.421 121.0959 120.6406 118.2445 122.7978 114.6962 122.5027 123.1424 122.9873 113.8655 117.9983 118.9112 123.0891 121.173 117.3084 121.5183 124.3148 114.9766 120.7084 119.7669 121.8813 118.3518 120.8638 120.1956 118.8107 121.3354 118.9686 119.6959 120.0824 121.2632 118.6437 119.5764 119.3435 121.0799 115.3457 124.776 119.8742 111.1305 105.1256 111.1183 109.7886 109.779 109.8034 111.2167 111.2049 105.027 109.7964 109.7477 109.7451 -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 = -0.0001|-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 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 8 8 7 7 30 30 21 21 14 14 14 22 22 20 20 20 11 11 13 13 7 7 13 13 7 7 11 11 1 1 6 6 1 1 10 10 1 1 9 9 8 8 17 17 8 8 16 16 2 2 8 8 7 7 23 23 6 6 24 24 3 3 12 12 9 9 26 26 9 9 27 27 16 16 28 28 17 17 29 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 8 8 10 10 14 14 21 21 21 20 20 22 22 22 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 12 9 10 8 11 12 15 31 32 33 18 19 34 35 36 1 12 1 12 4 10 4 10 15 24 15 24 14 23 14 23 16 17 16 17 2 11 2 11 18 26 18 26 19 27 19 27 4 6 4 6 3 15 3 15 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 5 19 5 19 5 18 5 -0.388 -179.7016 179.0262 -2.9981 13.178 -166.1815 0.1344 -179.7591 -61.3739 179.9116 61.1858 179.1611 -0.1003 61.6964 -61.0078 -179.651 1.8892 -178.846 -179.318 -0.0532 179.0865 -0.1363 0.3353 -178.8875 0.0678 -179.7669 178.8661 -0.9686 179.3092 -0.2738 0.0065 -179.5766 -143.1902 35.196 38.9605 -142.6534 -174.3955 4.9144 3.2766 -177.4134 179.9717 4.1637 1.5479 -174.2601 -179.8425 0.2186 -1.4112 178.6498 -3.0859 176.1382 177.5525 -3.2233 -179.8601 0.0276 -0.2957 179.592 -0.0362 179.939 179.7915 -0.2333 179.8846 -0.0914 -0.0131 -179.9891 -0.4457 -179.2405 175.4194 -3.3754 0.1705 -179.6952 -179.891 0.2433 179.8674 -0.8322 -1.3064 177.9939 -179.8007 0.9691 0.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692733 0.000000 4.782315 7.710847 0.000000 4.139216 2.697993 6.365240 0.000000 6.241466 6.457350 10.726979 8.876864 0.000000 2.446877 3.672570 4.158057 2.375458 8.389685 0.000000 1.379162 4.136428 3.680149 3.629105 7.616041 1.403793 0.000000 1.404411 2.409237 6.035221 3.617452 5.608212 2.803869 2.384884 0.000000 2.342699 3.039776 7.117212 4.928476 4.144527 4.254442 3.633086 1.464602 0.000000 2.415818 1.366706 6.377086 2.392821 6.520344 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85931 0.94865 0.90134 1.02533 1.16587 1.26021 0.16887 0.34519 0.44906 1.13229 0.85941 0.95175 0.89126 1.02237 1.13348 1.30794 0.20770 0.35779 0.50391 1.13228 0.85938 0.94462 0.88934 1.17647 0.97808 1.29852 0.36837 0.12997 0.46931 1.13243 0.85923 0.97306 0.83607 1.30046 1.11705 0.99331 0.39997 0.21967 0.34401 1.13229 0.85938 0.94441 0.89090 1.04923 1.22875 1.17294 0.23452 0.39354 0.34626 1.17422 0.81383 0.74643 0.44461 0.92568 0.90163 0.83335 -0.08931 -0.19014 0.25397 1.17437 0.81367 0.77260 0.33282 0.76240 0.97700 0.82244 0.02704 -0.09618 0.18156 1.17426 0.81378 0.75440 0.35790 0.86465 0.83807 0.88353 -0.04520 0.01877 0.27849 1.17424 0.81388 0.74610 0.43146 0.89722 0.84858 0.90095 -0.08168 0.14907 -0.15930 1.17431 0.81388 0.75928 0.36324 0.89376 0.84095 0.84616 0.05649 0.03263 0.22701 1.17441 0.81378 0.78196 0.26595 0.91582 0.89581 0.74254 0.10727 0.06961 0.16881 1.17419 0.81404 0.73821 0.54680 0.90985 0.93336 0.84306 0.11252 0.18917 0.28842 1.17437 0.81399 0.75412 0.55506 0.92004 0.96309 0.73677 0.06811 0.13772 0.21739 1.17444 0.81395 0.78045 0.30028 0.89785 0.85002 0.79837 -0.04561 -0.11456 0.19370 1.17431 0.81405 0.74735 0.55968 0.95130 0.90160 0.79203 0.17909 0.03074 0.24081 1.17437 0.81397 0.75243 0.54138 0.91836 0.80730 0.89910 0.05527 0.25040 0.16348 1.17438 0.81393 0.75302 0.56027 0.92043 0.79711 0.90071 0.10485 0.17422 0.17196 1.17432 0.81406 0.74995 0.54152 0.92887 0.81485 0.89655 0.09885 0.18490 0.15423 1.17427 0.81409 0.74558 0.52092 0.91478 0.84477 0.90099 0.05373 0.25492 0.14109 1.17445 0.81398 0.77971 0.30179 0.77647 0.83305 0.93631 -0.01853 0.11937 -0.04466 1.17433 0.81428 0.75214 0.68415 0.96247 0.71564 0.97314 0.20376 0.07632 0.18059 1.17432 0.81428 0.75179 0.68301 0.91929 0.89774 0.83541 0.19493 0.14679 0.12264 0.51351 0.20665 0.50954 0.21303 0.51309 0.22481 0.51600 0.20989 0.51542 0.23185 0.51267 0.22335 0.51832 0.23053 0.47756 0.15699 0.51647 0.25658 0.51339 0.23801 0.51621 0.25520 0.51663 0.25723 0.51663 0.25735 0.51329 0.23782 4.1351 7.2091 2.2232 8.6031 -104.3720 -132.3118 -123.0308 -9.0479 6.8166 4.0430 15.5329 -12.4069 -3.1260 -9.0479 6.8166 4.0430 101.2647 137.6844 2.8444 0.6930 71.3260 54.8147 20.0072 0.5688 21.3626 21.0625 -8339.3222 -2500.2441 -385.4765 355.8307 295.7076 -297.7069 -198.5636 -39.1269 -161.6961 -1655.5040 -1567.9114 -455.8188 70.7113 -17.0282 7.8267 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 0 284.1788999999998 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.735998 0.000000 4.866094 7.850989 0.000000 4.192679 2.767794 6.480711 0.000000 6.402391 6.488401 10.990946 8.997169 0.000000 2.458594 3.740242 4.234877 2.423126 8.536585 0.000000 1.403181 4.219349 3.734336 3.696974 7.800226 1.416347 0.000000 1.412997 2.447014 6.134736 3.679862 5.716321 2.834490 2.431512 0.000000 2.398248 3.022327 7.257777 4.975329 4.242036 4.300478 3.711219 1.474572 0.000000 2.441336 1.398638 6.481193 2.422932 6.623414 2.483297 2.823156 1.388471 2.556042 0.000000 2.920362 2.426239 5.715121 1.272339 8.073497 1.480751 2.527147 2.517497 3.911797 1.482502 0.000000 2.385300 5.628930 2.481842 4.903795 8.597531 2.483728 1.412453 3.690079 4.776259 4.232760 3.838036 0.000000 3.732625 4.948106 3.672179 2.914618 9.949469 1.425077 2.429759 4.257878 5.719635 3.816216 2.529305 2.841703 0.000000 3.675011 6.464257 1.396149 5.133146 9.987879 2.842595 2.419816 4.849833 6.068018 5.102790 4.323192 1.410611 2.442933 0.000000 4.205379 6.180588 2.381974 4.309000 10.601445 2.457209 2.803197 5.081717 6.467696 4.938374 3.812761 2.467421 1.395691 1.428424 0.000000 3.649818 3.054546 8.465888 5.428244 3.679735 5.245432 4.869016 2.528191 1.428719 3.137129 4.571226 6.002368 6.654210 7.244638 7.527522 0.000000 2.840230 4.285958 7.391386 6.119000 3.756220 5.102551 4.217301 2.514804 1.419808 3.747835 4.984217 4.981596 6.464401 6.358719 6.999830 2.444793 0.000000 4.793801 4.294890 9.593968 6.801255 2.379867 6.600435 6.105205 3.815663 2.463565 4.509330 5.961313 7.131088 8.015848 8.438803 8.830641 1.403679 2.821276 0.000000 4.213881 5.253001 8.660882 7.373191 2.495669 6.493263 5.602974 3.813837 2.466152 4.962368 6.291560 6.297397 7.864353 7.693421 8.388974 2.829381 1.409012 2.456118 0.000000 5.026853 5.253785 9.689536 7.667205 1.397445 7.140847 6.419851 4.322401 2.847846 5.270182 6.705101 7.265502 8.553888 8.643722 9.218963 2.445455 2.443871 1.418904 1.418976 0.000000 5.104546 8.505679 1.466617 7.528257 10.738505 5.150730 4.288086 6.489620 7.385096 7.110137 6.603472 2.877586 4.891946 2.451076 3.730585 8.634142 7.269731 9.613516 8.407764 9.521576 0.000000 7.076572 7.626305 11.398848 10.039716 1.467162 9.353539 8.473218 6.600150 5.154184 7.631739 9.042312 9.104176 10.738072 10.511977 11.261744 4.897435 4.302980 3.726992 2.894939 2.453636 10.984738 0.000000 2.569820 6.188920 2.804111 5.837896 8.237461 3.455493 2.163271 3.981331 4.782850 4.812924 4.690224 1.092254 3.933276 2.205711 3.475795 6.050586 4.709543 7.025572 5.909336 6.973531 2.606374 8.603236 0.000000 4.609932 5.067718 4.558594 2.576360 10.602249 2.158783 3.410850 4.891576 6.364791 4.162536 2.706366 3.935936 1.094617 3.448059 2.177950 7.166866 7.232393 8.558626 8.619975 9.211594 5.868328 11.469427 5.027121 0.000000 5.297694 7.118838 2.555244 5.001095 11.694507 3.458522 3.896111 6.158700 7.556041 5.935002 4.707737 3.442244 2.180687 2.172377 1.093378 8.596439 8.087449 9.910525 9.475960 10.312195 4.019549 12.347932 4.366077 2.545413 0.000000 3.986393 2.625630 8.631774 4.948329 4.536255 5.126180 5.004402 2.760784 2.194956 2.938669 4.267031 6.231407 6.474962 7.356238 7.463357 1.096070 3.442723 2.157446 3.923056 3.430255 8.946685 5.849834 6.432600 6.857565 8.491244 0.000000 2.555752 4.756473 6.657146 6.187170 4.657242 4.845254 3.803217 2.719225 2.172206 3.984393 4.994950 4.352123 6.107500 5.718856 6.478312 3.435944 1.094335 3.915573 2.170396 3.435617 6.457080 4.962389 3.982499 6.957943 7.542048 4.348479 0.000000 5.755705 4.798621 10.532123 7.370240 2.559630 7.407636 7.017536 4.707551 3.461998 5.222532 6.651650 8.081751 8.804594 9.357509 9.681321 2.181954 3.914820 1.093968 3.438010 2.167538 10.584919 4.023944 8.011940 9.273601 10.746415 2.500382 5.009049 0.000000 4.861512 6.237322 8.960330 8.255314 2.788764 7.207042 6.203452 4.680187 3.448752 5.877670 7.139286 6.718336 8.526994 8.112375 8.927624 3.923232 2.166281 3.454778 1.093961 2.193843 8.554848 2.593482 6.192520 9.340258 9.996472 5.016635 2.487236 4.348937 0.000000 3.916347 0.993500 8.386531 3.739483 5.616290 4.447519 4.675715 2.523600 2.585435 1.980663 3.274042 6.048615 5.742073 7.026524 6.898335 2.421048 3.761258 3.504445 4.545659 4.436842 8.905137 6.760605 6.462472 5.958109 7.882207 2.184290 4.377983 4.009095 5.537419 0.000000 4.870698 8.342377 2.132398 7.589812 10.270233 5.206746 4.218469 6.258518 7.055808 6.969917 6.599424 2.864951 5.126599 2.774999 4.102124 8.382826 6.773094 9.295988 7.872362 9.078127 1.107046 10.416539 2.399860 6.138620 4.519220 8.808855 5.862151 10.315432 7.922857 8.654480 0.000000 6.203072 9.567597 2.049646 8.457110 11.769939 6.125769 5.351357 7.585025 8.481556 8.173730 7.596324 3.948745 5.707519 3.324649 4.431025 9.727166 8.336818 10.694162 9.445010 10.575997 1.099379 11.966620 3.699992 6.608169 4.477796 10.032672 7.502173 11.662844 9.542787 9.988550 1.805065 0.000000 4.862791 8.371416 2.132186 7.594245 10.227479 5.202115 4.215447 6.248694 7.037537 6.977574 6.601216 2.863942 5.122053 2.773452 4.098637 8.203339 6.935312 9.128024 8.005938 9.049400 1.106967 10.495625 2.396865 6.134558 4.515816 8.508001 6.214365 10.059993 8.176916 8.730723 1.811160 1.805165 0.000000 7.067538 7.582116 11.343161 9.973094 2.133849 9.300103 8.436270 6.599161 5.209682 7.597741 8.988571 9.066047 10.669929 10.456994 11.193245 5.135702 4.233537 4.103044 2.887135 2.781141 10.944846 1.106923 8.581453 11.392709 12.271217 6.141539 4.762289 4.532814 2.395012 6.697752 10.289326 11.923031 10.558539 0.000000 6.864323 7.936646 10.918506 10.176843 2.133701 9.243762 8.239417 6.594356 5.206003 7.754195 9.098708 8.721508 10.587985 10.129665 10.988923 5.124268 4.226532 4.091429 2.878852 2.776119 10.390178 1.106923 8.116187 11.392950 12.061720 6.105027 4.753763 4.510683 2.385345 7.149034 9.834843 11.332647 9.849056 1.811217 0.000000 8.123821 8.470323 12.467453 10.965966 2.048803 10.376324 9.524691 7.593914 6.129923 8.573690 10.007942 10.171659 11.770749 11.580390 12.319514 5.713626 5.367169 4.428144 3.965513 3.325876 12.038682 1.099378 9.668394 12.480181 13.407743 6.584353 6.057725 4.483300 3.687566 7.575129 11.482580 13.012541 11.519697 1.804511 1.804481 0.000000 0.4929971 0.1344911 0.1074032 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10600 LenP2D= 33705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.65476026100 -1030.20267510856 0.452085152448 -1030.73547456273 -0.532799454174 -1030.96633843511 -0.230863872380 -1030.97617883955 -0.009840404442 -1030.98283132718 -0.006652487629 -1030.98375289494 -0.000921567756 -1030.98383007717 -0.000077182231 -1030.98385568891 -0.000025611747 -1030.98386427849 -0.000008589580 -1030.98395232611 -0.000088047616 -1030.98395091696 0.000001409152 -1030.98395302006 -0.000002103099 -1030.98395300527 0.000000014785 -1030.98395306261 -0.000000057335 -1030.98395307658 -0.000000013972 -1030.98395307732 -0.000000000744 -1030.98395307736 -0.000000000032 -1030.98395307733 0.000000000030 -1030.98395308 19 1.027310955309e+03 -5.752923454357e+03 2.022506762175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62686772e+00 2.83627917e+00 8.74678677e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003563555 -0.000640309 0.001363510 0.023056443 -0.016014017 0.000428432 -0.013059646 0.009470449 0.000934021 -0.030808123 -0.081414414 -0.007883802 0.010815142 0.000994073 -0.004377698 -0.003451141 -0.003364179 -0.000709267 -0.004941403 0.010116319 0.002155641 0.005544759 0.020330244 0.001548399 -0.004140749 -0.009489779 -0.000754408 -0.023574533 -0.009939716 -0.003396591 0.037926774 0.078925241 0.007337797 -0.003646520 -0.002273924 -0.000356285 -0.001929813 -0.010852901 -0.001123467 -0.005845390 -0.009311951 -0.000700649 0.000002090 -0.000278569 -0.000014695 -0.004255340 -0.008808280 -0.004968446 -0.004816463 0.002524539 0.006104956 0.001748142 0.001214789 0.000362931 0.001240007 0.003808603 0.003882265 0.002013905 -0.006766427 -0.012762611 -0.013873055 -0.000939152 -0.000121011 0.009637959 -0.002379610 -0.009836674 0.003131657 0.004421387 0.000417642 0.001792053 0.000337363 0.000028434 -0.003236049 0.001337605 0.000155246 -0.001191001 -0.000557994 -0.001841195 -0.001288438 -0.000205451 0.001217378 0.002956724 0.000381098 -0.001533288 0.002480245 0.003054784 0.004444454 -0.002361284 -0.001347198 -0.001184882 0.005490022 0.004186602 0.005433160 0.003540466 0.007453951 0.000712662 0.005387076 0.004989669 -0.004522901 0.000923728 -0.000992081 0.008853608 -0.001650599 0.007742018 0.004245912 0.002818799 0.004287220 0.006461420 0.081414414 0.013465683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.00110154484 -1031.00115035645 -0.000048811617 -1031.00114978445 0.000000572005 -1031.00115054476 -0.000000760314 -1031.00115067813 -0.000000133367 -1031.00115072778 -0.000000049656 -1031.00115072964 -0.000000001851 -1031.00115072979 -0.000000000152 -1031.00115072980 -0.000000000016 -1031.00115072978 0.000000000021 -1031.00115073 10 1.026179774602e+03 -5.712021243724e+03 2.002629735168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837282 -18.811782 -18.808671 -18.795899 -18.728622 -9.988942 -9.987436 -9.986029 -9.984005 -9.976769 -9.974836 -9.966220 -9.962627 -9.938674 -9.930729 -9.929099 -9.927734 -9.923663 -9.921679 -9.921414 -9.916897 -9.913671 -1.020752 -0.987942 -0.985256 -0.977696 -0.921152 -0.804290 -0.792346 -0.743431 -0.718400 -0.702425 -0.699280 -0.686677 -0.663201 -0.645746 -0.605568 -0.586852 -0.570249 -0.558874 -0.545141 -0.525547 -0.503867 -0.501825 -0.479577 -0.461211 -0.447282 -0.446235 -0.433613 -0.429389 -0.426851 -0.420085 -0.413546 -0.404862 -0.397687 -0.391448 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0.584434 0.596737 0.614185 0.622730 0.630650 0.640423 0.651498 0.666770 0.688705 0.699179 0.712073 0.739909 0.755123 0.760214 0.765429 0.778334 0.787750 0.792133 0.815288 0.838017 0.845930 0.861951 0.879260 0.889039 0.893041 0.897352 0.917783 0.950235 0.958436 0.969957 0.976873 0.981175 0.999915 1.005310 1.026819 1.031997 1.039250 1.047486 1.055937 1.060669 1.070274 1.080042 1.088520 1.097744 1.115903 1.124158 1.157132 1.167586 1.181690 1.198494 1.237001 1.272629 1.297929 1.347475 1.358106 1.455574 1.464654 1.698102 1.721944 1.735333 1.772269 1.807844 22.231463 22.385068 22.462035 22.496387 22.499430 22.518714 22.544844 22.553393 22.574981 22.589795 22.652140 22.683889 22.696478 22.709828 22.722047 22.764383 22.776103 41.512572 41.520252 41.539605 41.554716 41.578621 29.115109 29.116373 29.116277 29.116495 29.117458 15.954154 15.954352 15.956958 15.956938 15.954861 15.954491 15.958261 15.958218 15.953761 15.954635 15.954404 15.954373 15.954285 15.952717 15.951827 15.954366 15.954257 2.539523 2.543302 2.544158 2.564246 2.633097 1.564347 1.611778 1.805612 1.741460 1.630280 1.706187 1.756508 1.624248 1.717411 1.794485 1.641069 1.632614 1.606552 1.670450 1.583455 1.832856 1.304912 1.634194 1.575059 1.489445 1.517872 1.653436 1.173264 1.184062 1.258819 1.398831 1.259123 1.249936 1.381310 1.357137 1.643043 1.275922 1.743470 1.612366 1.757839 2.140916 1.422387 1.541415 1.813760 1.663073 1.755257 2.118932 2.058066 2.152135 1.903527 1.176121 1.410930 1.742460 1.810557 2.230954 2.121150 1.886474 1.394269 1.788936 1.580606 1.835666 1.917960 2.032536 2.165949 2.022624 1.900836 1.194401 1.254990 1.338910 1.708544 1.678503 2.097214 1.353115 1.628718 1.414094 1.264428 1.961052 1.202318 1.626218 1.906315 1.192355 1.826037 1.371531 1.713019 1.863086 1.414636 1.627135 1.542467 1.744194 1.136350 1.129220 1.648935 2.106004 1.238676 1.541757 1.781721 1.810692 1.475478 1.764634 1.795924 1.699158 1.388720 1.374396 1.910596 1.819900 1.431348 1.738816 1.710155 1.847408 1.703247 1.340022 1.527253 1.938640 2.090349 1.706966 2.056891 1.880637 1.713048 1.983189 2.036524 1.461039 1.954805 1.811112 2.160970 2.089243 2.127815 1.621749 1.769180 2.365948 2.175286 1.828637 2.077338 1.889654 2.033002 1.689062 1.709225 1.710427 2.452159 2.802193 2.318753 2.214880 2.136447 2.478996 2.790447 3.263713 2.490704 2.494873 2.315834 2.220813 2.151683 2.594832 2.610781 2.546392 2.555557 2.774417 2.509758 2.654705 2.439592 2.374204 2.634297 2.511765 2.646884 2.862061 2.517971 2.682019 2.699896 2.745016 2.700778 2.800150 2.939488 2.775663 2.921733 2.823465 2.878658 2.877226 2.873897 3.001196 2.564808 2.533371 2.790759 2.762499 2.719326 2.761801 2.658724 2.893167 3.003401 2.983440 2.825627 2.921864 2.858953 2.814610 2.691191 2.780273 2.727334 2.908350 3.027232 2.996012 2.987878 2.978279 5.240577 5.263786 5.146528 5.360176 5.438956 57.410739 57.406680 57.409487 57.391243 57.391363 57.410396 57.406871 57.407713 57.403283 57.400716 57.403509 57.395679 57.398075 57.399179 57.390794 57.381256 57.383476 105.843552 105.845617 105.841646 105.840995 105.843124 1.026179774602D+03 PT3109.600S Sun Mar 4 21:45:36 2018 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256134 -0.367912 -0.246314 -0.175263 -0.252224 0.185731 0.232271 0.061347 0.279482 -0.007693 0.064036 -0.549623 -0.340664 0.351094 -0.390966 -0.376059 -0.370878 -0.358095 -0.365145 0.328045 -0.536809 -0.540206 0.279836 0.277430 0.262099 0.274117 0.252727 0.263980 0.251147 0.365452 0.226951 0.248608 0.228589 0.226144 0.226013 0.248886 0.00000 -9.98894 -9.98744 -9.98603 -9.98400 -9.97677 -9.97484 -9.96622 -9.96263 -9.93867 -9.93073 -9.92910 -9.92773 -9.92366 -9.92168 -9.92141 -9.91690 -9.91367 -1.02075 -0.98794 -0.98526 -0.97770 -0.92115 -0.80429 -0.79235 -0.74343 -0.71840 -0.70243 -0.69928 -0.68668 -0.66320 -0.64575 -0.60557 -0.58685 -0.57025 -0.55887 -0.54514 -0.52555 -0.50387 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0.57347 0.58443 0.59674 0.61419 0.62273 0.63065 0.64042 0.65150 0.66677 0.68871 0.69918 0.71207 0.73991 0.75512 0.76021 0.76543 0.77833 0.78775 0.79213 0.81529 0.83802 0.84593 0.86195 0.87926 0.88904 0.89304 0.89735 0.91778 0.95023 0.95844 0.96996 0.97687 0.98117 0.99991 1.00531 1.02682 1.03200 1.03925 1.04749 1.05594 1.06067 1.07027 1.08004 1.08852 1.09774 1.11590 1.12416 1.15713 1.16759 1.18169 1.19849 1.23700 1.27263 1.29793 1.34748 1.35811 1.45557 1.46465 1.69810 1.72194 1.73533 1.77227 1.80784 22.23146 22.38507 22.46203 22.49639 22.49943 22.51871 22.54484 22.55339 22.57498 22.58980 22.65214 22.68389 22.69648 22.70983 22.72205 22.76438 22.77610 41.51257 41.52025 41.53960 41.55472 41.57862 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 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0.51245 0.23702 0.51134 0.26216 0.51140 0.26351 0.51146 0.26394 0.51241 0.23665 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284369 -0.378073 -0.254543 -0.222633 -0.258097 0.195362 0.231586 0.088576 0.307863 0.022781 0.062903 -0.520594 -0.344925 0.342225 -0.375133 -0.416533 -0.378734 -0.350040 -0.347954 0.319429 -0.535744 -0.537120 0.272042 0.282994 0.258173 0.293232 0.255128 0.259397 0.245073 0.365315 0.224760 0.250528 0.226503 0.225087 0.224598 0.250936 0.00000 1.62075717e+00 3.13037625e+00 1.07576338e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1196 7.9566 2.7343 9.3678 -106.1185 -130.7242 -126.1730 -7.2597 4.5539 3.9688 14.8867 -9.7189 -5.1678 -7.2597 4.5539 3.9688 98.0517 154.9398 13.1946 14.1916 85.6638 53.1678 14.5773 5.7734 37.1991 22.0438 -8749.1178 -2577.8316 -372.5111 509.0072 270.6395 -262.3998 -297.3345 -37.8158 -257.1484 -1667.0461 -1633.1748 -466.4458 81.2465 -50.1567 14.1057 0 -1031.0011507 2.76E-9 5.893E-5 11.0679205,-7.2258013,-3.8421191,-5.3973744,3.3856991,2.9506733 C01 [X(C17H14O5)] 1.6207572 3.1303762 1.0757634 @ 0.000009647 0.000086125 0.000010985 0.000132041 -0.000177739 -0.000086640 -0.000090396 0.000066092 0.000004342 -0.000107501 -0.000191039 -0.000011758 0.000113155 0.000002566 -0.000009107 -0.000066171 -0.000038974 0.000001573 0.000066085 0.000055425 0.000017855 0.000038445 -0.000010857 -0.000060837 0.000013336 0.000023849 0.000076048 -0.000249478 0.000099251 0.000036424 0.000190561 0.000208668 0.000019120 -0.000047686 -0.000096957 -0.000029720 0.000028018 0.000015355 -0.000000937 0.000060369 -0.000057948 -0.000010576 0.000025046 0.000029651 0.000007971 -0.000003056 -0.000021143 -0.000042960 0.000010846 -0.000008549 -0.000014356 0.000009756 0.000049624 0.000069993 -0.000056915 0.000011913 0.000014419 -0.000075775 -0.000062482 -0.000053950 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AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265699 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6759.inp" -scrdir="/scratch/" chk=000265699-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265699 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000233 0.000066 0.026334 0.008789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.2105298089 248 584 248 78 78 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 36 36 36 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 0 284.1788999999998 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.735998 0.000000 4.866094 7.850989 0.000000 4.192679 2.767794 6.480712 0.000000 6.402391 6.488402 10.990946 8.997169 0.000000 2.458594 3.740242 4.234878 2.423126 8.536586 0.000000 1.403180 4.219349 3.734336 3.696974 7.800226 1.416347 0.000000 1.412998 2.447014 6.134736 3.679862 5.716321 2.834491 2.431512 0.000000 2.398248 3.022327 7.257777 4.975329 4.242036 4.300478 3.711219 1.474571 0.000000 2.441337 1.398638 6.481193 2.422932 6.623414 2.483297 2.823156 1.388471 2.556042 0.000000 2.920362 2.426239 5.715122 1.272339 8.073498 1.480751 2.527148 2.517497 3.911797 1.482502 0.000000 2.385299 5.628930 2.481842 4.903794 8.597531 2.483728 1.412453 3.690079 4.776259 4.232760 3.838036 0.000000 3.732625 4.948105 3.672179 2.914618 9.949470 1.425077 2.429759 4.257878 5.719634 3.816216 2.529305 2.841703 0.000000 3.675011 6.464257 1.396149 5.133146 9.987880 2.842595 2.419817 4.849834 6.068018 5.102790 4.323192 1.410611 2.442934 0.000000 4.205378 6.180588 2.381974 4.309000 10.601445 2.457209 2.803197 5.081717 6.467696 4.938374 3.812761 2.467420 1.395691 1.428423 0.000000 3.649818 3.054546 8.465888 5.428244 3.679735 5.245433 4.869015 2.528191 1.428719 3.137129 4.571226 6.002368 6.654210 7.244639 7.527521 0.000000 2.840230 4.285958 7.391386 6.119000 3.756221 5.102551 4.217301 2.514804 1.419809 3.747836 4.984217 4.981596 6.464401 6.358719 6.999829 2.444794 0.000000 4.793802 4.294891 9.593969 6.801255 2.379866 6.600436 6.105206 3.815663 2.463566 4.509331 5.961314 7.131088 8.015848 8.438804 8.830641 1.403680 2.821276 0.000000 4.213882 5.253001 8.660883 7.373192 2.495669 6.493264 5.602975 3.813837 2.466153 4.962369 6.291561 6.297397 7.864353 7.693421 8.388975 2.829381 1.409012 2.456118 0.000000 5.026854 5.253786 9.689536 7.667206 1.397445 7.140848 6.419852 4.322401 2.847847 5.270183 6.705102 7.265503 8.553888 8.643723 9.218964 2.445456 2.443871 1.418905 1.418976 0.000000 5.104547 8.505679 1.466617 7.528257 10.738506 5.150731 4.288087 6.489620 7.385097 7.110138 6.603473 2.877586 4.891947 2.451076 3.730585 8.634143 7.269730 9.613517 8.407765 9.521576 0.000000 7.076572 7.626305 11.398848 10.039717 1.467162 9.353540 8.473218 6.600150 5.154185 7.631739 9.042313 9.104176 10.738072 10.511977 11.261744 4.897436 4.302980 3.726992 2.894938 2.453636 10.984738 0.000000 2.569820 6.188920 2.804111 5.837897 8.237462 3.455494 2.163272 3.981331 4.782851 4.812925 4.690224 1.092254 3.933276 2.205711 3.475795 6.050586 4.709543 7.025573 5.909336 6.973532 2.606374 8.603236 0.000000 4.609932 5.067718 4.558595 2.576360 10.602249 2.158783 3.410850 4.891576 6.364791 4.162536 2.706366 3.935936 1.094617 3.448059 2.177950 7.166866 7.232393 8.558626 8.619976 9.211595 5.868328 11.469427 5.027121 0.000000 5.297693 7.118838 2.555244 5.001096 11.694508 3.458522 3.896111 6.158701 7.556041 5.935002 4.707737 3.442244 2.180687 2.172377 1.093378 8.596439 8.087449 9.910525 9.475961 10.312196 4.019550 12.347933 4.366077 2.545413 0.000000 3.986394 2.625630 8.631774 4.948330 4.536255 5.126180 5.004402 2.760784 2.194956 2.938669 4.267031 6.231407 6.474962 7.356239 7.463357 1.096069 3.442723 2.157446 3.923056 3.430255 8.946686 5.849834 6.432600 6.857565 8.491244 0.000000 2.555752 4.756473 6.657145 6.187170 4.657243 4.845254 3.803217 2.719224 2.172206 3.984394 4.994951 4.352122 6.107500 5.718856 6.478312 3.435945 1.094335 3.915574 2.170396 3.435618 6.457079 4.962389 3.982499 6.957943 7.542048 4.348479 0.000000 5.755706 4.798621 10.532123 7.370239 2.559630 7.407636 7.017536 4.707551 3.461998 5.222532 6.651650 8.081751 8.804594 9.357509 9.681321 2.181953 3.914820 1.093968 3.438010 2.167539 10.584919 4.023944 8.011940 9.273601 10.746415 2.500382 5.009050 0.000000 4.861513 6.237322 8.960330 8.255314 2.788765 7.207042 6.203452 4.680187 3.448752 5.877670 7.139286 6.718336 8.526994 8.112375 8.927624 3.923232 2.166282 3.454778 1.093960 2.193842 8.554848 2.593482 6.192520 9.340258 9.996472 5.016635 2.487236 4.348937 0.000000 3.916347 0.993500 8.386531 3.739483 5.616290 4.447519 4.675715 2.523599 2.585434 1.980663 3.274042 6.048615 5.742073 7.026524 6.898335 2.421048 3.761259 3.504445 4.545660 4.436843 8.905137 6.760606 6.462472 5.958109 7.882207 2.184291 4.377983 4.009095 5.537419 0.000000 4.870698 8.342377 2.132397 7.589812 10.270233 5.206746 4.218469 6.258518 7.055808 6.969917 6.599424 2.864951 5.126600 2.774999 4.102124 8.382827 6.773094 9.295988 7.872362 9.078128 1.107045 10.416539 2.399859 6.138620 4.519220 8.808855 5.862151 10.315432 7.922857 8.654480 0.000000 6.203072 9.567597 2.049646 8.457110 11.769940 6.125770 5.351358 7.585025 8.481557 8.173731 7.596324 3.948746 5.707519 3.324649 4.431025 9.727166 8.336818 10.694163 9.445010 10.575998 1.099379 11.966620 3.699992 6.608169 4.477796 10.032672 7.502173 11.662844 9.542787 9.988550 1.805065 0.000000 4.862791 8.371416 2.132186 7.594245 10.227479 5.202115 4.215446 6.248694 7.037537 6.977574 6.601217 2.863942 5.122053 2.773452 4.098636 8.203339 6.935311 9.128025 8.005938 9.049400 1.106968 10.495625 2.396865 6.134558 4.515816 8.508001 6.214364 10.059993 8.176916 8.730723 1.811161 1.805165 0.000000 7.067538 7.582117 11.343161 9.973094 2.133849 9.300103 8.436270 6.599160 5.209682 7.597741 8.988572 9.066047 10.669929 10.456994 11.193245 5.135702 4.233537 4.103043 2.887135 2.781140 10.944846 1.106923 8.581453 11.392709 12.271217 6.141539 4.762289 4.532815 2.395012 6.697752 10.289326 11.923031 10.558539 0.000000 6.864323 7.936646 10.918506 10.176842 2.133701 9.243762 8.239417 6.594356 5.206003 7.754194 9.098708 8.721508 10.587985 10.129665 10.988922 5.124268 4.226531 4.091429 2.878851 2.776119 10.390178 1.106923 8.116187 11.392950 12.061719 6.105026 4.753763 4.510683 2.385345 7.149034 9.834843 11.332647 9.849056 1.811217 0.000000 8.123821 8.470324 12.467454 10.965967 2.048804 10.376325 9.524691 7.593915 6.129924 8.573690 10.007943 10.171659 11.770749 11.580391 12.319514 5.713627 5.367169 4.428144 3.965513 3.325876 12.038683 1.099378 9.668395 12.480181 13.407743 6.584353 6.057726 4.483301 3.687567 7.575129 11.482580 13.012541 11.519697 1.804511 1.804482 0.000000 C17H14O5 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 0 284.1788999999998 AuxInfo=1/0/N:22,21,16,17,18,19,15,13,12,9,20,14,6,7,11,10,8,4,2,5,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s8;s2s8;s4s6s10;s7;s6;s3s12;s13s14;s9;s9;s16;s17;s5s18s19;s3;s5;s12;s13;s15;s16;s17;s18;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4929970 0.1344911 0.1074032 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= 12880 NPrTT= 66934 LenC2= 10600 LenP2D= 33705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.67195457129 -1030.00337559394 0.668578977352 -1030.70163391114 -0.698258317201 -1030.97900095856 -0.277367047420 -1030.99197342538 -0.012972466817 -1030.99952172251 -0.007548297137 -1031.00057365247 -0.001051929959 -1031.00084751338 -0.000273860910 -1031.00094839874 -0.000100885363 -1031.00102611098 -0.000077712240 -1031.00104616437 -0.000020053381 -1031.00105030785 -0.000004143485 -1031.00115634246 -0.000106034614 -1031.00115624562 0.000000096848 -1031.00115666884 -0.000000423220 -1031.00115675444 -0.000000085598 -1031.00115680142 -0.000000046986 -1031.00115680590 -0.000000004479 -1031.00115680605 -0.000000000151 -1031.00115680612 -0.000000000067 -1031.00115680610 0.000000000014 -1031.00115681 21 1.026179713482e+03 -5.712020610155e+03 2.002629210058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408981. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 9.20D+02 1.41D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 4.27D+02 2.91D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.85D+00 9.58D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.01D-03 2.20D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.36D-07 5.86D-05. 21 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.63D-11 4.47D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.69D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.430 -13.402 239.550 4.156 8.467 100.481 618.158 -62.859 575.919 21.134 21.550 168.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2944.300S Sun Mar 4 21:58:02 2018 -18.83729 -18.81179 -18.80867 -18.79590 -18.72862 -9.98894 -9.98744 -9.98604 -9.98402 -9.97678 -9.97484 -9.96622 -9.96263 -9.93868 -9.93074 -9.92910 -9.92774 -9.92367 -9.92169 -9.92142 -9.91690 -9.91367 -1.02076 -0.98795 -0.98526 -0.97770 -0.92115 -0.80429 -0.79235 -0.74343 -0.71840 -0.70243 -0.69929 -0.68668 -0.66320 -0.64575 -0.60557 -0.58685 -0.57025 -0.55888 -0.54514 -0.52555 -0.50387 -0.50182 -0.47958 -0.46121 -0.44729 -0.44624 -0.43361 -0.42939 -0.42685 -0.42009 -0.41355 -0.40486 -0.39770 -0.39145 -0.38675 -0.36703 -0.36077 -0.35726 -0.35560 -0.35115 -0.34585 -0.34476 -0.33508 -0.32771 -0.31445 -0.30110 -0.29908 -0.29715 -0.29406 -0.27209 -0.25028 -0.24273 -0.22007 -0.20625 -0.18888 -0.18775 -0.09164 -0.06154 -0.05557 -0.04437 -0.01918 0.02740 0.03062 0.03746 0.04553 0.05382 0.07579 0.07887 0.08016 0.08879 0.10260 0.12296 0.12568 0.12762 0.13726 0.14104 0.15073 0.15433 0.15494 0.15644 0.15729 0.16036 0.17069 0.17745 0.18494 0.18779 0.19595 0.21160 0.21440 0.21662 0.22031 0.22893 0.23107 0.23280 0.24904 0.26223 0.26434 0.27115 0.27862 0.28038 0.28315 0.28601 0.29249 0.30033 0.30494 0.31777 0.31939 0.32402 0.33114 0.33523 0.33711 0.34653 0.35562 0.36504 0.36861 0.36985 0.37606 0.37968 0.38782 0.39448 0.39564 0.40066 0.40256 0.41302 0.41799 0.42068 0.42454 0.43484 0.43920 0.44201 0.45209 0.46565 0.47210 0.48617 0.49225 0.50456 0.52486 0.52721 0.53433 0.55119 0.56207 0.57344 0.58441 0.59672 0.61418 0.62271 0.63065 0.64040 0.65148 0.66674 0.68870 0.69916 0.71206 0.73990 0.75513 0.76020 0.76542 0.77833 0.78774 0.79212 0.81528 0.83801 0.84592 0.86194 0.87926 0.88903 0.89304 0.89735 0.91777 0.95024 0.95842 0.96996 0.97687 0.98118 0.99989 1.00530 1.02681 1.03198 1.03925 1.04748 1.05593 1.06068 1.07027 1.08003 1.08849 1.09772 1.11588 1.12413 1.15710 1.16760 1.18164 1.19850 1.23696 1.27262 1.29792 1.34742 1.35809 1.45555 1.46463 1.69811 1.72193 1.73532 1.77224 1.80783 22.23146 22.38506 22.46203 22.49638 22.49943 22.51871 22.54484 22.55339 22.57498 22.58979 22.65214 22.68389 22.69647 22.70983 22.72204 22.76438 22.77610 41.51257 41.52025 41.53960 41.55471 41.57862 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284326 -0.378100 -0.254474 -0.222633 -0.258063 0.195366 0.231581 0.088402 0.307935 0.022830 0.062957 -0.520362 -0.344914 0.341869 -0.375138 -0.416456 -0.378773 -0.350067 -0.347940 0.319384 -0.535735 -0.537112 0.272018 0.282986 0.258181 0.293195 0.255171 0.259405 0.245074 0.365312 0.224771 0.250516 0.226514 0.225086 0.224600 0.250939 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 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.284326 -0.012789 -0.254474 -0.222633 -0.258063 0.195366 0.231581 0.088402 0.307935 0.022830 0.062957 -0.248344 -0.061928 0.341869 -0.116957 -0.123261 -0.123603 -0.090663 -0.102866 0.319384 0.166067 0.163514 0.00000 1.55445945e+00 -3.32894974e+00 -2.91996381e-01 3.55429743e+02 -1.34022044e+01 2.39550264e+02 4.15551947e+00 8.46685873e+00 1.00480773e+02 -4.9628 0.0004 0.0006 0.0007 2.8816 5.3770 35.1073 40.3634 53.4163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1025 40.3537 53.4148 74.7435 88.0798 96.9191 140.1266 146.2514 161.7242 198.0709 204.4722 223.3714 235.4327 253.0233 265.1975 290.9626 302.4229 324.3718 351.6223 383.2122 395.8262 400.7905 446.3806 452.4354 458.3206 466.7791 485.0174 514.6651 547.6813 589.1239 597.0085 612.3747 630.0010 638.5974 660.5564 693.4347 717.5543 735.1182 768.5600 774.5087 822.5441 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