Gaussian 09 GINC-KIMIK2025 CBGUSER 000170345 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25759.inp" -scrdir="/scratch/" chk=000170345.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170345 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 15 16 16 16 9 15 9 12 30 14 31 7 22 23 7 8 17 18 9 19 10 11 12 20 13 21 14 14 24 16 25 26 27 28 29 1.3667 1.431 1.2246 1.3623 0.9727 1.3622 0.9726 1.4639 1.0196 1.0193 1.5347 1.5106 1.0994 1.0988 1.5193 1.0964 1.3853 1.3853 1.3949 1.0868 1.3949 1.0862 1.3948 1.3949 1.0867 1.5137 1.0957 1.0956 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 14 7 7 22 7 7 7 8 8 17 5 5 5 6 6 9 6 6 10 1 1 2 8 8 12 8 8 13 3 3 10 11 11 14 4 4 12 1 1 1 16 16 25 15 15 15 27 27 28 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 30 31 22 23 23 8 17 18 17 18 18 6 9 19 9 19 19 10 11 11 2 7 7 12 20 20 13 21 21 10 14 14 14 24 24 12 13 13 16 25 26 25 26 26 27 28 29 28 29 29 115.5857 109.0258 109.0105 109.5669 109.5677 106.1125 113.107 110.3918 110.0212 108.6872 108.9579 105.3713 109.5846 106.8971 108.484 111.0572 111.2102 109.4793 119.293 119.325 121.382 125.616 109.3553 125.0122 119.3077 120.6019 120.0898 119.3093 121.1998 119.4908 119.452 120.5472 120.0006 120.0011 119.2342 120.7647 120.5541 119.4465 119.9994 109.0062 109.4385 109.4733 109.7336 109.7587 109.416 110.9725 110.613 110.5542 108.8641 108.8559 106.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 30 30 31 31 22 22 22 23 23 23 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 5 5 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 3 3 10 10 11 11 24 24 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 15 15 15 12 12 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 7 16 25 26 10 14 12 13 6 9 19 6 9 19 5 9 19 5 9 19 5 9 19 10 11 10 11 10 11 1 2 1 2 1 2 12 20 12 20 13 21 13 21 3 14 3 14 14 24 14 24 4 13 4 13 4 12 4 12 27 28 29 27 28 29 27 28 29 -0.0088 -178.588 179.9993 -59.9833 59.9303 0.3144 -179.7843 179.9806 -0.0008 175.1742 -64.3853 53.585 59.1389 179.5794 -62.4503 -179.6562 62.4681 -59.7204 58.3215 -59.5542 178.2573 -57.5556 -175.4313 62.3802 -89.9972 90.0264 32.9748 -147.0016 147.3091 -32.6673 145.3192 -33.2705 -95.1861 86.2242 28.0026 -150.5871 -179.9743 -0.2595 0.0016 179.7163 179.9683 -0.1716 -0.0076 179.8526 179.9071 0.0053 0.1909 -179.711 0.0067 179.9549 -179.8558 0.0923 0.112 -179.9068 -179.9873 -0.006 179.9814 0.0 0.0341 -179.9473 179.9583 -59.1026 59.0691 60.1233 -178.9376 -60.7659 -60.149 60.79 178.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7394 LenP2D= 24586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.74D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00159 0.00308 0.00418 0.00584 0.00691 0.01623 0.01845 0.02047 0.02149 0.02156 0.02160 0.02166 0.02182 0.02186 0.02192 0.02220 0.02227 0.02265 0.04249 0.04702 0.04895 0.05375 0.05424 0.05538 0.05610 0.05700 0.05823 0.06678 0.09168 0.11332 0.12897 0.13572 0.15226 0.15805 0.15902 0.15992 0.16000 0.16005 0.16011 0.16023 0.16239 0.16408 0.16995 0.19577 0.21896 0.22334 0.22829 0.23596 0.23912 0.24512 0.24716 0.25009 0.25278 0.26553 0.26897 0.28573 0.30942 0.31484 0.33791 0.33927 0.33940 0.34154 0.34158 0.34249 0.34290 0.34389 0.34654 0.35092 0.35239 0.35684 0.35861 0.38865 0.42467 0.43308 0.44245 0.44502 0.45461 0.46579 0.47698 0.48673 0.51426 0.52483 0.52494 0.52839 0.53042 0.92125 RFO step: Lambda=-9.23970950D-09. 1 2 3 0.00172834 0.00000180 0.00000000 0.00000126 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.63897 2.82971 2.36326 2.65176 1.87104 2.65400 1.87050 2.79938 1.93595 1.93548 2.93257 2.87813 2.08621 2.09379 2.90498 2.10950 2.68054 2.67503 2.66574 2.07417 2.67186 2.07162 2.68829 2.66781 2.07551 2.88168 2.08812 2.08781 2.08863 2.08529 2.08511 2.03119 1.91648 1.91964 1.98410 1.98390 1.97549 1.98727 1.88557 1.86753 1.94431 1.90134 1.87302 1.92073 1.85199 1.97970 1.95047 1.89293 1.86823 2.11082 2.10774 2.06459 2.14641 1.90707 2.22935 2.11930 2.07367 2.09006 2.10606 2.09187 2.08521 2.14514 2.04670 2.09135 2.10761 2.09359 2.08197 2.05000 2.15573 2.07746 1.86488 1.88442 1.88952 1.96458 1.96825 1.88908 1.91560 1.93724 1.93646 1.88985 1.89029 1.89313 0.02172 -3.09328 3.08175 -1.08416 0.95727 0.00863 -3.13278 -3.13771 0.00045 -3.14126 -1.02822 1.01790 0.84810 2.96114 -1.27593 -2.87898 1.35127 -0.70410 1.23462 -0.81831 -2.87368 -0.77722 -2.83016 1.39766 -1.54271 1.58923 0.59493 -2.55631 2.65780 -0.49343 1.15477 -1.95861 -3.03464 0.13517 -0.96452 2.20528 3.12781 0.00494 -0.00437 -3.12724 -3.12757 0.02458 0.00463 -3.12641 -3.14003 0.00138 -0.01733 3.12408 -0.00194 -3.13676 3.12913 -0.00569 -0.00203 -3.14035 3.13973 0.00141 -3.13924 -0.00114 -0.00438 3.13372 3.12797 -1.06679 1.03950 1.06232 -3.13244 -1.02615 -1.08121 1.00721 3.11350 -0.00005 0.00003 0.00003 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 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00025 -0.00010 -0.00023 0.00077 0.00069 0.00080 0.00072 0.00079 0.00071 0.00096 0.00108 0.00093 0.00106 0.00104 0.00117 -0.00011 -0.00030 -0.00004 -0.00023 0.00012 0.00008 0.00004 0.00001 -0.00003 -0.00001 0.00016 0.00018 0.00000 0.00002 0.00003 0.00005 0.00003 0.00008 0.00001 0.00005 0.00000 -0.00005 -0.00002 -0.00006 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 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 0.00003 0.00003 0.00000 -0.00003 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00010 0.00010 -0.00018 -0.00017 -0.00019 -0.00022 -0.00017 -0.00001 0.00003 -0.00022 -0.00021 -0.00018 -0.00008 -0.00006 -0.00004 0.00008 0.00004 0.00005 0.00005 0.00000 0.00002 0.00010 0.00005 0.00007 0.00032 0.00034 0.00033 0.00035 0.00032 0.00034 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00006 0.00002 0.00004 -0.00004 -0.00006 -0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00006 0.00002 -0.00005 -0.00001 -0.00002 0.00003 -0.00007 -0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00007 -0.00007 -0.00005 -0.00017 0.00016 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00005 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00011 -0.00002 0.00005 0.00003 0.00006 -0.00001 0.00000 0.00001 0.00006 0.00002 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00011 0.00009 0.00006 0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00007 0.00018 0.00159 0.00165 0.00160 -0.00033 -0.00030 0.00001 0.00001 -0.00081 -0.00082 -0.00083 -0.00093 -0.00094 -0.00095 -0.00013 -0.00002 -0.00013 -0.00015 -0.00004 -0.00016 -0.00016 -0.00005 -0.00017 0.00109 0.00103 0.00113 0.00107 0.00111 0.00105 0.00100 0.00111 0.00094 0.00105 0.00104 0.00115 -0.00007 -0.00024 -0.00002 -0.00019 0.00008 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00018 0.00015 0.00001 -0.00001 0.00006 0.00004 0.00003 0.00003 0.00007 0.00007 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00003 0.00006 0.00007 0.00007 0.00010 -0.00008 -0.00008 -0.00005 2.63880 2.82987 2.36332 2.65175 1.87105 2.65400 1.87050 2.79939 1.93593 1.93546 2.93252 2.87814 2.08622 2.09379 2.90503 2.10948 2.68055 2.67502 2.66574 2.07417 2.67186 2.07161 2.68829 2.66781 2.07551 2.88164 2.08811 2.08781 2.08864 2.08530 2.08510 2.03120 1.91650 1.91965 1.98413 1.98395 1.97552 1.98728 1.88560 1.86752 1.94430 1.90131 1.87302 1.92071 1.85188 1.97968 1.95052 1.89296 1.86829 2.11081 2.10774 2.06460 2.14647 1.90709 2.22927 2.11929 2.07367 2.09007 2.10606 2.09184 2.08524 2.14513 2.04671 2.09134 2.10761 2.09360 2.08195 2.05000 2.15572 2.07746 1.86487 1.88436 1.88941 1.96466 1.96831 1.88911 1.91559 1.93729 1.93644 1.88982 1.89028 1.89313 0.02179 -3.09310 3.08334 -1.08251 0.95886 0.00831 -3.13308 -3.13770 0.00046 3.14111 -1.02904 1.01707 0.84717 2.96020 -1.27687 -2.87911 1.35125 -0.70424 1.23448 -0.81835 -2.87384 -0.77738 -2.83021 1.39749 -1.54163 1.59027 0.59606 -2.55524 2.65891 -0.49238 1.15577 -1.95750 -3.03369 0.13622 -0.96348 2.20644 3.12774 0.00470 -0.00439 -3.12743 -3.12749 0.02461 0.00465 -3.12643 -3.14003 0.00135 -0.01716 3.12422 -0.00193 -3.13677 3.12919 -0.00564 -0.00200 -3.14032 3.13980 0.00148 -3.13930 -0.00119 -0.00442 3.13369 3.12801 -1.06676 1.03956 1.06240 -3.13238 -1.02605 -1.08129 1.00712 3.11345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.008969 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.489345e-09 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 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 15 16 16 16 9 15 9 12 30 14 31 7 22 23 7 8 17 18 9 19 10 11 12 20 13 21 14 14 24 16 25 26 27 28 29 1.3965 1.4974 1.2506 1.4033 0.9901 1.4044 0.9898 1.4814 1.0245 1.0242 1.5518 1.523 1.104 1.108 1.5372 1.1163 1.4185 1.4156 1.4106 1.0976 1.4139 1.0963 1.4226 1.4117 1.0983 1.5249 1.105 1.1048 1.1053 1.1035 1.1034 -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 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 9 12 14 7 7 22 7 7 7 8 8 17 5 5 5 6 6 9 6 6 10 1 1 2 8 8 12 8 8 13 3 3 10 11 11 14 4 4 12 1 1 1 16 16 25 15 15 15 27 27 28 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 30 31 22 23 23 8 17 18 17 18 18 6 9 19 9 19 19 10 11 11 2 7 7 12 20 20 13 21 21 10 14 14 14 24 24 12 13 13 16 25 26 25 26 26 27 28 29 28 29 29 116.3783 109.806 109.9871 113.6804 113.6693 113.1872 113.8621 108.0354 107.0016 111.4006 108.9385 107.3164 110.0496 106.1111 113.4284 111.7534 108.4566 107.0419 120.9411 120.7644 118.2922 122.9803 109.267 127.7325 121.427 118.8124 119.7519 120.6684 119.855 119.4739 122.9073 117.2675 119.8253 120.7571 119.9539 119.2879 117.4562 123.514 119.0295 106.85 107.9694 108.2615 112.5619 112.7724 108.2363 109.7557 110.9956 110.9509 108.2803 108.3055 108.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 30 30 31 31 22 22 22 23 23 23 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 5 5 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 3 3 10 10 11 11 24 24 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 9 9 15 15 15 12 12 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 7 16 25 26 10 14 12 13 6 9 19 6 9 19 5 9 19 5 9 19 5 9 19 10 11 10 11 10 11 1 2 1 2 1 2 12 20 12 20 13 21 13 21 3 14 3 14 14 24 14 24 4 13 4 13 4 12 4 12 27 28 29 27 28 29 27 28 1.2444 -177.2318 176.5713 -62.1179 54.8475 0.4947 -179.4951 -179.7775 0.0256 180.0189 -58.9125 58.3214 48.5923 169.6609 -73.1052 -164.9534 77.4219 -40.342 70.7387 -46.886 -164.6498 -44.5317 -162.1564 80.0797 -88.391 91.0564 34.0868 -146.4658 152.2809 -28.2717 66.1635 -112.2201 -173.8718 7.7445 -55.2629 126.3535 179.2103 0.2831 -0.2505 -179.1776 -179.1966 1.4085 0.2651 -179.1298 -179.9104 0.0791 -0.9932 178.9963 -0.1111 -179.723 179.2861 -0.3258 -0.1166 -179.9288 179.8933 0.0811 -179.8655 -0.0653 -0.2511 179.5491 179.2196 -61.1228 59.5589 60.8667 -179.4757 -58.794 -61.949 57.7086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305804 0.000000 4.679203 5.496235 0.000000 5.679895 7.188648 2.779717 0.000000 3.513437 2.761733 6.886488 7.819347 0.000000 3.227490 3.249481 4.880835 5.643185 2.450419 0.000000 2.356349 2.437738 5.595315 6.403346 1.463902 1.534723 0.000000 3.164277 3.912316 3.640872 4.132621 3.810542 1.510569 2.541029 0.000000 1.366710 1.224566 5.095845 6.374447 2.396667 2.517745 1.519260 3.044106 0.000000 3.217822 3.842845 2.381285 3.663963 4.615636 2.499733 3.352610 1.385320 3.238049 0.000000 3.898374 5.098489 4.152015 3.655237 4.612007 2.500147 3.353299 1.385326 4.070006 2.415981 0.000000 3.991059 5.009648 1.362323 2.394354 5.925714 3.781612 4.579714 2.399326 4.374316 1.394926 2.789735 0.000000 4.557629 6.026917 3.663971 2.381050 5.922872 3.781846 4.580218 2.399303 5.021433 2.789744 1.394870 2.415955 0.000000 4.597571 5.989556 2.394389 1.362187 6.480912 4.281045 5.083606 2.770476 5.147786 2.416022 2.415997 1.394846 1.394867 0.000000 1.430956 2.713905 4.741232 6.067251 4.681859 4.491555 3.689225 4.285850 2.367427 3.929686 5.055949 4.440999 5.462907 5.188772 0.000000 2.397864 4.203301 4.880408 5.711891 5.868722 5.453719 4.737095 4.925226 3.662943 4.555560 5.359839 4.651493 5.441708 5.105537 1.513699 0.000000 3.718998 3.088623 4.882596 6.086829 2.696723 1.099444 2.177158 2.134206 2.767880 2.624503 3.333427 3.990170 4.488279 4.748639 4.786805 5.916266 0.000000 4.160167 4.198502 5.679141 6.087615 2.684779 1.098800 2.171968 2.137204 3.468427 3.336422 2.628258 4.492164 3.994388 4.753010 5.495789 6.383046 1.748311 0.000000 2.417225 3.251984 5.937166 6.309497 2.088724 2.185170 1.096386 2.813294 2.149678 3.794603 3.184156 4.821399 4.357287 5.053665 3.824435 4.583721 3.093416 2.541077 0.000000 3.245383 3.255115 2.621229 4.546111 4.488682 2.704789 3.415021 2.152502 2.995523 1.086841 3.400305 2.155741 3.876576 3.401541 3.752257 4.643197 2.433801 3.667369 4.102813 0.000000 4.376254 5.534292 5.238170 4.527024 4.490800 2.715661 3.423197 2.158202 4.452870 3.403680 1.086171 3.875872 2.148748 3.396836 5.663419 5.974809 3.676185 2.449276 3.046449 4.301814 0.000000 3.589595 2.923087 7.507970 8.414711 1.019581 3.341188 2.045066 4.570035 2.622473 5.329674 5.289904 6.582566 6.550407 7.112063 4.638144 5.785681 3.653887 3.604162 2.335254 5.193668 5.127946 0.000000 4.302298 3.755332 7.412902 8.095572 1.019279 2.639985 2.044854 4.050850 3.297892 5.060350 4.644974 6.345912 6.019878 6.751771 5.567158 6.657659 2.981362 2.436002 2.390547 5.066485 4.310828 1.629510 0.000000 5.385299 6.990660 4.552627 2.632529 6.673211 4.645312 5.375287 3.380685 5.924617 3.876377 2.146433 3.405844 1.086703 2.162705 6.296870 6.106044 5.427017 4.685374 4.988889 4.963198 2.460302 7.254602 6.666827 0.000000 2.071680 2.688177 4.096446 5.867893 5.032226 4.555879 4.042938 4.260619 2.646705 3.582612 5.198195 4.046886 5.528465 5.024144 1.095727 2.147544 4.633986 5.631761 4.406388 3.189314 5.950628 5.145654 5.940293 6.456569 0.000000 2.072045 2.687778 5.766986 7.160670 4.727230 5.068707 4.027602 5.126242 2.646810 4.866264 5.940747 5.492731 6.463962 6.262722 1.095637 2.147795 5.302705 6.039200 4.183474 4.569491 6.444974 4.479281 5.670313 7.281150 1.788631 0.000000 3.355263 4.832131 5.305972 6.309411 6.772256 6.420367 5.711252 5.880515 4.506407 5.347273 6.363605 5.330074 6.349255 5.854077 2.161429 1.093461 6.785009 7.390264 5.627862 5.319150 7.029143 6.645802 7.613262 7.008514 2.496577 2.497073 0.000000 2.655369 4.630292 5.736258 6.186930 5.886670 5.715523 4.822978 5.283683 3.949721 5.177370 5.536808 5.326232 5.676360 5.574709 2.158068 1.094965 6.322449 6.536073 4.444367 5.381131 5.979060 5.670479 6.605215 6.207412 3.062162 2.496623 1.780124 0.000000 2.654271 4.629381 4.086375 4.660189 6.129229 5.272890 4.834628 4.463193 3.948611 4.016675 4.745337 3.847329 4.602985 4.162859 2.157420 1.095084 5.781556 6.167093 4.650648 4.291582 5.451485 6.200777 6.833599 5.233851 2.495324 3.061903 1.780129 1.758977 0.000000 4.528344 4.970283 0.972665 3.737818 6.611378 4.771809 5.428265 3.761926 4.773898 2.383631 4.557333 1.914664 4.330527 3.194035 4.482356 4.862232 4.589724 5.658454 5.924484 2.193119 5.626363 7.228481 7.214724 5.302900 3.676090 5.421630 5.223098 5.800958 4.246148 0.000000 6.165084 7.804585 3.737763 0.972639 8.175912 6.024276 6.769117 4.538051 6.894357 4.330286 3.772197 3.193838 2.383088 1.914352 6.654916 6.207474 6.582162 6.333374 6.542420 5.297606 4.466251 8.752597 8.360831 2.205282 6.580166 7.733610 6.854178 6.539140 5.150575 4.685742 0.000000 0.7227875 0.3690327 0.2949308 -10.01991 -9.96326 -9.96213 -9.95050 -9.93962 -9.90502 -9.90486 -9.90173 -9.90129 -9.89681 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0.94912 0.88845 1.22255 1.01454 1.21376 0.40909 0.14560 0.39773 1.13249 0.85916 0.97749 0.83662 1.04278 1.30013 1.05137 0.32019 0.40922 0.25828 1.13223 0.85949 0.94761 0.88250 1.20086 1.19497 1.08808 0.39378 0.41131 0.28918 1.13223 0.85949 0.94739 0.88168 1.07048 1.25245 1.16159 0.29140 0.45671 0.34402 1.15942 0.83092 0.84620 0.82052 0.92175 0.93604 1.19870 0.16110 0.14640 0.50905 1.17422 0.81409 0.72324 0.69724 0.86717 0.89744 0.93164 0.09325 0.19594 0.22175 1.17430 0.81403 0.73496 0.58958 0.83110 0.85562 0.93368 0.00723 0.10286 0.19858 1.17431 0.81395 0.75429 0.34886 0.88874 0.85135 0.88304 -0.10154 -0.05514 -0.15754 1.17456 0.81385 0.80683 0.22120 0.76195 0.89925 0.81059 0.14916 0.04346 0.11015 1.17424 0.81399 0.74238 0.55606 0.89440 0.87613 0.90379 0.13465 0.24779 0.26756 1.17431 0.81403 0.74752 0.53421 0.89575 0.86600 0.88819 0.12431 0.23503 0.17614 1.17430 0.81392 0.77194 0.26570 0.93075 0.81409 0.84496 0.03295 0.11656 0.02006 1.17429 0.81408 0.74563 0.52143 0.91612 0.85830 0.88228 0.17185 0.15383 0.16494 1.17429 0.81397 0.77185 0.27553 0.79228 0.87677 0.92436 0.03177 0.10666 0.04373 1.17432 0.81424 0.74903 0.57418 0.97043 0.70757 0.94514 0.15363 0.01629 0.12569 1.17418 0.81433 0.72667 0.67535 0.91986 0.91300 0.90583 0.19797 0.18290 0.17692 0.51259 0.23773 0.51675 0.26760 0.52012 0.22501 0.51846 0.23228 0.52074 0.24064 0.51073 0.22871 0.51123 0.22873 0.51876 0.26042 0.51847 0.26829 0.51801 0.25529 0.51199 0.27390 0.51287 0.26160 0.51164 0.24778 0.49366 0.15004 0.49400 0.15173 -0.0707 0.8379 -3.6248 3.7211 -103.4511 -85.5521 -88.4650 5.3038 2.6895 -6.2261 -10.9617 6.9373 4.0244 5.3038 2.6895 -6.2261 26.8050 -1.1537 16.7817 -25.4280 33.4494 -95.0759 29.4872 0.4293 -10.3641 5.6834 -2910.8991 -1401.6856 -493.3831 100.1854 -42.1709 4.6440 -30.6113 5.3841 -34.3263 -748.0533 -559.0040 -327.1109 -38.7460 27.3588 0.9582 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327112 0.000000 6.454696 4.861764 0.000000 7.679725 6.639664 2.713019 0.000000 2.837391 3.381163 7.156615 7.962955 0.000000 3.770275 2.917496 5.031664 5.783991 2.485749 0.000000 2.393745 2.506010 5.746597 6.556543 1.481371 1.551850 0.000000 4.432360 3.393859 3.766735 4.261168 3.844524 1.523042 2.576852 0.000000 1.396483 1.250584 5.463096 6.800109 2.412770 2.557269 1.537249 3.256907 0.000000 4.686178 3.156940 2.471819 3.712625 4.775904 2.559946 3.419442 1.418482 3.485349 0.000000 5.353869 4.704556 4.227739 3.763297 4.599741 2.555207 3.438367 1.415567 4.373796 2.432969 0.000000 5.750642 4.343550 1.403251 2.416309 6.079715 3.863474 4.667829 2.467528 4.694426 1.410649 2.825275 0.000000 6.307003 5.572739 3.704635 2.480916 5.940682 3.856995 4.679346 2.458589 5.387392 2.809260 1.413887 2.442515 0.000000 6.491480 5.438975 2.412879 1.404438 6.584309 4.380872 5.197069 2.857892 5.534279 2.451494 2.456351 1.422581 1.411746 0.000000 1.497419 2.758204 6.848763 8.396838 4.189627 5.013929 3.793980 5.549379 2.459793 5.480686 6.563761 6.426556 7.373955 7.325546 0.000000 2.427226 4.245704 8.167893 9.512340 4.946221 6.195562 4.797902 6.770262 3.727397 6.830068 7.631111 7.715995 8.434883 8.484407 1.524917 0.000000 4.010347 2.637880 5.099687 6.266214 2.800347 1.103975 2.165139 2.182993 2.675814 2.741418 3.412118 4.125954 4.598293 4.896541 5.055746 6.357196 0.000000 4.535596 3.958303 5.849508 6.246386 2.576618 1.107985 2.154388 2.154684 3.467278 3.414422 2.669730 4.591764 4.063591 4.858259 5.880206 6.942421 1.781727 0.000000 2.584582 3.206906 5.771038 6.203255 2.180727 2.179729 1.116298 2.677754 2.148275 3.602440 3.138888 4.624785 4.268995 4.908793 4.025313 4.827057 3.068577 2.612811 0.000000 4.377623 2.441100 2.727063 4.589726 4.706474 2.752208 3.454083 2.171985 3.124674 1.097601 3.425179 2.175169 3.906775 3.445829 4.967312 6.416830 2.546068 3.747789 3.890007 0.000000 5.607725 5.276579 5.323647 4.650368 4.412457 2.763756 3.517522 2.179592 4.738340 3.431433 1.096254 3.921420 2.173962 3.443109 6.950081 7.893113 3.732130 2.462473 3.128535 4.336416 0.000000 2.532533 3.735092 7.793578 8.614708 1.024459 3.408921 2.112586 4.653683 2.647671 5.509149 5.358789 6.767763 6.644650 7.270691 3.807836 4.284718 3.733242 3.556075 2.525879 5.398692 5.154160 0.000000 3.817692 4.254809 7.606289 8.160461 1.024210 2.659835 2.112268 4.029165 3.341445 5.157483 4.562960 6.427169 5.957794 6.774191 5.201818 5.894496 3.068428 2.301740 2.613298 5.230352 4.158804 1.710201 0.000000 7.146887 6.603795 4.582241 2.732807 6.668969 4.734775 5.494717 3.451212 6.319652 3.907556 2.180845 3.437147 1.098312 2.171717 8.260431 9.224275 5.545507 4.763445 4.958967 5.005083 2.501670 7.339079 6.577847 0.000000 2.117591 2.740129 6.129407 7.766979 4.856503 5.180784 4.145465 5.420740 2.735984 5.110938 6.419138 5.872838 7.043056 6.812401 1.104986 2.199860 5.238296 6.151542 4.272997 4.593076 6.951466 4.624340 5.851172 7.945601 0.000000 2.121253 2.661088 7.112413 8.897647 4.303994 5.160553 4.090695 5.846951 2.688150 5.714453 7.005314 6.758683 7.883314 7.788200 1.104824 2.202331 4.968644 6.027012 4.582838 5.029431 7.411471 3.994021 5.323202 8.832493 1.790449 0.000000 3.399697 4.890757 8.664632 10.167050 5.963745 7.122017 5.791557 7.639852 4.590400 7.549673 8.550879 8.367850 9.283602 9.210812 2.164798 1.105258 7.196097 7.924395 5.861923 7.048016 8.883700 5.321445 6.931585 10.097908 2.546297 2.556197 0.000000 2.689261 4.647365 8.909240 10.195271 4.678145 6.327120 4.865421 7.111722 3.994479 7.341755 7.963428 8.346576 8.899745 9.084836 2.179197 1.103490 6.470277 6.945801 4.971165 6.936027 8.098172 3.871408 5.565877 9.667366 3.114577 2.547669 1.790086 0.000000 2.675493 4.687344 8.140688 9.216061 5.176825 6.330923 4.897741 6.753598 4.016996 6.873440 7.439295 7.638761 8.152176 8.253526 2.178559 1.103391 6.668948 7.039994 4.671322 6.619503 7.664095 4.504357 6.057657 8.850995 2.550507 3.115614 1.790290 1.790690 0.000000 6.136474 4.340736 0.990113 3.696929 6.973761 4.971883 5.622391 3.929078 5.127778 2.517852 4.680312 1.972557 4.412138 3.246065 6.385018 7.767209 4.856314 5.884838 5.801998 2.347735 5.763319 7.587949 7.508466 5.375386 5.658574 6.527310 8.194781 8.510015 7.859620 0.000000 8.220231 7.356635 3.696721 0.989826 8.347565 6.224980 6.987211 4.720486 7.389155 4.423590 3.938562 3.249759 2.534301 1.975482 9.029548 10.070378 6.814042 6.550052 6.529214 5.385608 4.652556 8.991837 8.453547 2.361971 8.445518 9.588698 10.772373 10.718218 9.698851 4.676157 0.000000 0.8628924 0.2482584 0.2173625 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7116 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.23D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.434926564489 -782.447455438336 -0.012528873847 -782.681450194550 -0.233994756213 -782.516145130781 0.165305063769 -782.783608321717 -0.267463190936 -782.801039574725 -0.017431253008 -782.802395081220 -0.001355506495 -782.802593115428 -0.000198034208 -782.802603802332 -0.000010686904 -782.802549337662 0.000054464670 -782.802549309103 0.000000028559 -782.802549783079 -0.000000473976 -782.802549900011 -0.000000116932 -782.802549949599 -0.000000049588 -782.802549953966 -0.000000004367 -782.802549954060 -0.000000000094 -782.802549954094 -0.000000000034 -782.802549954111 -0.000000000017 -782.802549954 18 7.803338942190e+02 -4.110187666607e+03 1.407550626747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78121517e-02 3.29652041e-01 -1.42611580e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007206780 0.008665967 -0.016370272 -0.016260870 -0.016587320 0.030120242 0.025985919 -0.021453041 0.007143153 0.023598107 -0.023582761 0.012371684 -0.009210820 0.010224741 0.000194197 0.009136046 0.001680338 0.005645015 -0.009228821 0.004703257 0.002227315 -0.028961236 0.017499422 0.003326553 0.009967392 0.025206856 -0.021273266 0.005961369 -0.000736710 -0.001741268 0.008075611 0.004421664 -0.012384495 -0.012251576 0.004061296 0.003289581 -0.006665918 0.006192562 -0.003941080 -0.002900952 0.009280169 -0.010166592 0.002925854 -0.030177570 0.004138627 0.004526710 0.005173374 -0.006411844 -0.007865831 -0.001876523 0.002855838 -0.003295462 0.004558136 -0.004976732 0.014249381 -0.006499336 -0.007653734 -0.004392741 -0.001602034 0.006427011 -0.003366931 0.004633903 -0.002598802 -0.011574558 -0.006867271 0.001559170 0.001684993 0.012734006 0.002241577 0.006566422 0.000455851 -0.005281357 -0.001625732 -0.000584509 0.008169528 -0.007193606 -0.000861957 0.004352305 -0.000719868 -0.006193837 0.002188703 -0.002962028 -0.001009133 -0.005881817 0.006372202 0.000429661 0.001099235 -0.007410102 -0.004907261 0.012430227 0.009630266 0.003018059 -0.011098704 0.030177570 0.010637881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.827675726642 -782.827710317260 -0.000034590618 -782.827813390707 -0.000103073447 -782.827812693241 0.000000697466 -782.827813661890 -0.000000968650 -782.827813649942 0.000000011948 -782.827813680019 -0.000000030076 -782.827813680725 -0.000000000706 -782.827813680798 -0.000000000073 -782.827813680800 -0.000000000002 -782.827813681 10 7.791428726445e+02 -3.993538555462e+03 1.350185956603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.808595 -18.786144 -18.783578 -18.765096 -13.981855 -10.028506 -9.962214 -9.961143 -9.960301 -9.948839 -9.908873 -9.906752 -9.901717 -9.900260 -9.899867 -9.897764 -1.010131 -0.971459 -0.955227 -0.933086 -0.815509 -0.772862 -0.710506 -0.703344 -0.670913 -0.652003 -0.610156 -0.573618 -0.559359 -0.534037 -0.503350 -0.491022 -0.478778 -0.459068 -0.444070 -0.440669 -0.425091 -0.420653 -0.401590 -0.389693 -0.385939 -0.371216 -0.364608 -0.361149 -0.357261 -0.339866 -0.337215 -0.334210 -0.320999 -0.309045 -0.302786 -0.301367 -0.299688 -0.286606 -0.272464 -0.260486 -0.235003 -0.207015 -0.184284 -0.176940 -0.051251 -0.029171 -0.018749 0.029486 0.045589 0.048969 0.076155 0.083415 0.087109 0.100345 0.104322 0.116597 0.129321 0.131072 0.141124 0.148885 0.155696 0.158615 0.161325 0.163433 0.174255 0.183297 0.185731 0.197314 0.200740 0.207719 0.219146 0.230218 0.234601 0.245844 0.252246 0.263517 0.266046 0.277655 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15.956161 15.956584 15.955075 15.953488 2.486309 2.519103 2.648824 2.817468 1.749179 1.575070 1.594538 1.588762 1.716033 1.736493 1.594878 1.538065 1.586318 1.742847 1.738225 1.461095 1.684574 1.237068 1.362937 1.353035 1.528186 1.495718 1.818295 1.465999 1.377416 1.306494 1.415878 1.477712 1.256242 1.603224 1.513395 1.453523 1.359358 1.867782 2.018002 1.943113 1.660663 2.172031 1.438969 2.252738 2.365783 1.476346 1.695160 1.843512 2.290437 1.518634 1.701970 1.548852 2.009042 1.477281 1.474894 1.485903 1.230637 1.254989 1.718394 1.455540 1.298479 1.564419 1.442689 1.609403 1.204344 1.103080 1.735905 1.448372 1.606828 1.151842 1.451194 1.501580 1.644431 1.977324 2.239745 1.455843 1.546504 1.579776 1.233285 1.221478 1.446849 1.520987 1.318153 1.330152 1.531815 1.438850 1.502418 1.657762 1.689189 1.902474 1.878391 2.271144 1.701047 2.233684 2.015717 1.958138 1.760209 1.742002 1.967121 2.314787 2.303604 2.087983 1.922446 2.619675 2.088175 2.330605 2.061587 2.263624 1.989481 2.094197 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 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0.52386 0.92189 0.84832 0.86298 0.10425 0.18326 0.17074 1.17440 0.81401 0.76934 0.33292 0.75747 0.88618 0.90282 -0.00443 0.12127 0.09753 1.17444 0.81423 0.75079 0.60089 0.96127 0.69087 0.92184 0.16649 0.03903 0.10488 1.17422 0.81437 0.72610 0.68248 0.91982 0.90940 0.89169 0.20580 0.18800 0.16158 0.50885 0.24031 0.51327 0.29064 0.51194 0.24694 0.50859 0.21942 0.51639 0.25527 0.49752 0.20989 0.50103 0.22277 0.51364 0.27135 0.51308 0.25793 0.51261 0.25684 0.50703 0.27891 0.50890 0.26363 0.50856 0.25980 0.48461 0.15900 0.48630 0.16255 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.279158 -0.253283 -0.414142 -0.406299 -0.620087 -0.596788 -0.179192 0.544734 0.302896 -0.556558 -0.445543 0.188823 -0.348141 0.148488 -0.224724 -0.673447 0.250838 0.196095 0.241121 0.271992 0.228343 0.292591 0.276192 0.215008 0.228998 0.230549 0.214062 0.227466 0.231637 0.356383 0.351145 0.00000 -9.58969012e-01 4.55271760e-03 -1.33732177e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4375 0.0116 -3.3991 4.1828 -96.7540 -79.9182 -91.6333 9.8287 -3.6833 -6.5316 -7.3189 9.5170 -2.1981 9.8287 -3.6833 -6.5316 -74.5893 -48.5405 5.7171 -35.0860 19.2854 -82.2981 -15.7369 -7.6343 -21.9299 -16.9987 -3832.8942 -1783.0776 -624.4314 -422.2130 -636.8502 -641.1410 -114.2715 -353.0760 -116.6102 -805.4095 -770.0640 -416.5280 -116.3937 -125.8024 -270.5526 0 -782.8278137 7.67E-9 1.414E-5 -5.4414077,7.0756523,-1.6342446,7.307405,-2.7384489,-4.8560669 C01 [X(C11H15N1O4)] -0.958969 0.0045527 -1.3373218 @ 0.000029189 0.000058795 0.000031642 0.000007675 0.000004831 0.000031460 -0.000003798 -0.000002025 -0.000004409 0.000004024 -0.000001944 0.000000150 0.000002680 -0.000000060 -0.000004805 0.000003839 -0.000009656 -0.000012661 -0.000006142 0.000010336 0.000014584 0.000001887 0.000005971 0.000000717 -0.000030405 -0.000041407 -0.000073630 -0.000004182 -0.000006315 -0.000007464 0.000004271 0.000003007 0.000000516 0.000004996 0.000005893 0.000002313 -0.000002462 -0.000000499 -0.000002333 -0.000007001 0.000001865 0.000002457 -0.000015050 -0.000045775 0.000009562 0.000003569 0.000008239 0.000005082 -0.000000426 0.000007341 0.000000507 -0.000001498 -0.000000989 -0.000007554 0.000000990 -0.000004952 -0.000003992 -0.000000096 0.000004867 0.000001092 -0.000000456 -0.000003861 -0.000002725 0.000002972 0.000001716 -0.000002806 0.000000977 -0.000003238 -0.000003402 0.000002122 -0.000002872 -0.000001135 0.000001405 0.000006654 0.000003324 0.000001437 0.000006767 0.000001277 -0.000000290 -0.000001279 0.000005180 -0.000000216 -0.000004224 0.000003562 0.000000110 -0.000004172 0.000005949 -0.000001380 0.000007059 0.000007934 0.000001258 -0.000000075 -0.000000393 210.1219999999999 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000170345 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26798.inp" -scrdir="/scratch/" chk=000170345-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 000170345 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000053 0.107382 0.030907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.3819364794 190 444 190 60 60 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 31 31 31 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327111 0.000000 6.454696 4.861765 0.000000 7.679725 6.639664 2.713019 0.000000 2.837391 3.381163 7.156615 7.962954 0.000000 3.770275 2.917496 5.031664 5.783991 2.485749 0.000000 2.393746 2.506011 5.746598 6.556543 1.481370 1.551850 0.000000 4.432360 3.393860 3.766736 4.261168 3.844524 1.523042 2.576852 0.000000 1.396483 1.250584 5.463097 6.800109 2.412770 2.557269 1.537249 3.256908 0.000000 4.686179 3.156941 2.471820 3.712624 4.775903 2.559945 3.419442 1.418482 3.485349 0.000000 5.353869 4.704556 4.227740 3.763296 4.599741 2.555208 3.438367 1.415567 4.373796 2.432968 0.000000 5.750642 4.343551 1.403251 2.416309 6.079715 3.863473 4.667829 2.467528 4.694426 1.410649 2.825275 0.000000 6.307003 5.572739 3.704635 2.480915 5.940682 3.856995 4.679346 2.458589 5.387392 2.809259 1.413887 2.442515 0.000000 6.491480 5.438975 2.412879 1.404438 6.584309 4.380871 5.197069 2.857892 5.534279 2.451493 2.456350 1.422581 1.411746 0.000000 1.497418 2.758203 6.848763 8.396837 4.189626 5.013928 3.793980 5.549379 2.459792 5.480686 6.563760 6.426555 7.373955 7.325546 0.000000 2.427225 4.245703 8.167894 9.512340 4.946221 6.195562 4.797902 6.770261 3.727397 6.830067 7.631111 7.715994 8.434883 8.484406 1.524917 0.000000 4.010347 2.637880 5.099687 6.266213 2.800347 1.103974 2.165139 2.182993 2.675814 2.741417 3.412118 4.125953 4.598292 4.896540 5.055746 6.357195 0.000000 4.535596 3.958303 5.849508 6.246386 2.576618 1.107986 2.154387 2.154684 3.467278 3.414421 2.669730 4.591764 4.063591 4.858259 5.880206 6.942420 1.781727 0.000000 2.584582 3.206906 5.771038 6.203255 2.180727 2.179729 1.116298 2.677754 2.148275 3.602440 3.138887 4.624785 4.268994 4.908793 4.025313 4.827057 3.068577 2.612811 0.000000 4.377623 2.441100 2.727064 4.589726 4.706474 2.752208 3.454084 2.171986 3.124674 1.097602 3.425179 2.175169 3.906774 3.445829 4.967312 6.416830 2.546067 3.747789 3.890007 0.000000 5.607725 5.276580 5.323648 4.650368 4.412457 2.763757 3.517522 2.179592 4.738341 3.431432 1.096254 3.921421 2.173962 3.443109 6.950081 7.893113 3.732131 2.462474 3.128536 4.336416 0.000000 2.532533 3.735092 7.793578 8.614708 1.024459 3.408921 2.112585 4.653683 2.647670 5.509149 5.358789 6.767763 6.644650 7.270690 3.807835 4.284717 3.733242 3.556075 2.525879 5.398692 5.154160 0.000000 3.817692 4.254808 7.606289 8.160461 1.024210 2.659835 2.112267 4.029165 3.341445 5.157482 4.562960 6.427169 5.957794 6.774191 5.201817 5.894495 3.068428 2.301739 2.613298 5.230351 4.158804 1.710201 0.000000 7.146887 6.603796 4.582241 2.732807 6.668969 4.734775 5.494717 3.451212 6.319652 3.907555 2.180845 3.437147 1.098312 2.171718 8.260431 9.224275 5.545507 4.763445 4.958967 5.005083 2.501669 7.339078 6.577847 0.000000 2.117591 2.740129 6.129408 7.766979 4.856503 5.180785 4.145466 5.420741 2.735984 5.110939 6.419138 5.872839 7.043056 6.812402 1.104986 2.199859 5.238296 6.151542 4.272997 4.593077 6.951466 4.624340 5.851172 7.945601 0.000000 2.121253 2.661088 7.112414 8.897647 4.303994 5.160553 4.090695 5.846952 2.688151 5.714453 7.005314 6.758683 7.883314 7.788200 1.104824 2.202330 4.968645 6.027012 4.582839 5.029432 7.411472 3.994021 5.323201 8.832493 1.790449 0.000000 3.399697 4.890757 8.664633 10.167050 5.963744 7.122017 5.791557 7.639852 4.590400 7.549674 8.550878 8.367850 9.283602 9.210812 2.164799 1.105258 7.196097 7.924394 5.861923 7.048017 8.883700 5.321445 6.931584 10.097908 2.546296 2.556197 0.000000 2.689261 4.647364 8.909240 10.195271 4.678145 6.327119 4.865422 7.111722 3.994479 7.341755 7.963428 8.346576 8.899744 9.084835 2.179196 1.103490 6.470277 6.945801 4.971165 6.936027 8.098173 3.871408 5.565877 9.667366 3.114576 2.547668 1.790084 0.000000 2.675494 4.687344 8.140689 9.216061 5.176825 6.330924 4.897742 6.753599 4.016997 6.873441 7.439295 7.638762 8.152177 8.253526 2.178560 1.103392 6.668948 7.039994 4.671323 6.619504 7.664095 4.504357 6.057657 8.850995 2.550507 3.115615 1.790289 1.790691 0.000000 6.136474 4.340736 0.990113 3.696929 6.973761 4.971883 5.622391 3.929079 5.127778 2.517853 4.680312 1.972556 4.412138 3.246065 6.385017 7.767209 4.856313 5.884838 5.801998 2.347735 5.763320 7.587949 7.508466 5.375386 5.658574 6.527311 8.194782 8.510015 7.859621 0.000000 8.220230 7.356635 3.696721 0.989826 8.347564 6.224980 6.987211 4.720486 7.389155 4.423589 3.938561 3.249759 2.534300 1.975482 9.029548 10.070377 6.814042 6.550051 6.529213 5.385608 4.652556 8.991837 8.453546 2.361971 8.445518 9.588698 10.772373 10.718217 9.698851 4.676157 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,11,13,6,10,8,7,14,12,9,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:31OO1OONCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s8;s8;s3s10;s11;s4s12s13;s1;s15;s6;s6;s7;s10;s11;s5;s5;s13;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8628924 0.2482584 0.2173625 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= 8001 NPrTT= 40851 LenC2= 7116 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.23D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.483069087466 -782.465280200823 0.017788886644 -782.702761603466 -0.237481402643 -782.459408799775 0.243352803691 -782.794944740086 -0.335535940312 -782.826017293084 -0.031072552998 -782.827619636551 -0.001602343467 -782.827735357061 -0.000115720510 -782.827744511095 -0.000009154034 -782.827747801861 -0.000003290766 -782.827822633892 -0.000074832031 -782.827822969111 -0.000000335219 -782.827822900357 0.000000068755 -782.827823007085 -0.000000106728 -782.827823013977 -0.000000006892 -782.827823014192 -0.000000000215 -782.827823014353 -0.000000000161 -782.827823014318 0.000000000035 -782.827823014 18 7.791427888607e+02 -3.993538439190e+03 1.350185890836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.36D+02 6.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 7.16D+01 2.93D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 2.46D-01 4.97D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 9.42D-05 9.02D-04. 61 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 1.03D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 8.77D-13 1.17D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 4.99D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.646 11.398 142.416 -13.540 13.147 108.118 263.125 44.922 270.570 -32.426 47.709 207.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.300S Wed Sep 6 17:47:27 2017 -18.80858 -18.78614 -18.78358 -18.76511 -13.98186 -10.02852 -9.96221 -9.96114 -9.96030 -9.94884 -9.90888 -9.90675 -9.90172 -9.90026 -9.89986 -9.89777 -1.01013 -0.97146 -0.95523 -0.93309 -0.81551 -0.77286 -0.71051 -0.70334 -0.67091 -0.65201 -0.61016 -0.57362 -0.55936 -0.53404 -0.50335 -0.49102 -0.47878 -0.45907 -0.44407 -0.44067 -0.42509 -0.42065 -0.40159 -0.38969 -0.38594 -0.37122 -0.36461 -0.36115 -0.35726 -0.33987 -0.33722 -0.33421 -0.32100 -0.30904 -0.30279 -0.30137 -0.29969 -0.28661 -0.27247 -0.26048 -0.23501 -0.20701 -0.18428 -0.17694 -0.05126 -0.02917 -0.01875 0.02949 0.04560 0.04897 0.07616 0.08342 0.08712 0.10034 0.10432 0.11659 0.12932 0.13107 0.14113 0.14888 0.15570 0.15862 0.16132 0.16343 0.17426 0.18330 0.18573 0.19731 0.20074 0.20772 0.21915 0.23024 0.23465 0.24584 0.25227 0.26351 0.26605 0.27766 0.28490 0.28916 0.30297 0.31497 0.32051 0.33314 0.33970 0.34522 0.35914 0.36400 0.37347 0.37902 0.38748 0.39647 0.40493 0.41295 0.41611 0.42652 0.43403 0.43986 0.45667 0.47533 0.47993 0.48711 0.50214 0.51234 0.51380 0.53505 0.54177 0.55873 0.58349 0.59502 0.62673 0.64849 0.65499 0.66255 0.69164 0.70811 0.71841 0.72635 0.74895 0.75344 0.77903 0.78334 0.80471 0.82760 0.84696 0.85194 0.86498 0.88693 0.90184 0.91369 0.93215 0.93690 0.96847 0.98447 0.99253 1.00523 1.02164 1.04083 1.06061 1.06990 1.07786 1.08095 1.10906 1.11677 1.14485 1.15093 1.16613 1.18406 1.25513 1.28993 1.33896 1.35953 1.41388 1.50007 1.67415 1.72759 1.74059 1.75784 22.29072 22.40872 22.48702 22.53970 22.58170 22.60871 22.61996 22.66040 22.67600 22.70176 22.78936 31.47505 41.50736 41.52684 41.52918 41.55365 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.279198 -0.253270 -0.414125 -0.406325 -0.620070 -0.596651 -0.179323 0.544478 0.302921 -0.556156 -0.445607 0.188827 -0.348192 0.148550 -0.224784 -0.673369 0.250841 0.196065 0.241161 0.271900 0.228340 0.292589 0.276196 0.215002 0.229019 0.230543 0.214049 0.227441 0.231627 0.356381 0.351140 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 O O O O N C C C C C C C C C C C -0.279198 -0.253270 -0.057744 -0.055186 -0.051284 -0.149746 0.061838 0.544478 0.302921 -0.284256 -0.217267 0.188827 -0.133189 0.148550 0.234779 -0.000252 0.00000 1.08930063e+00 7.42976790e-01 9.84760485e-01 1.69645535e+02 1.13975045e+01 1.42415590e+02 -1.35404016e+01 1.31472377e+01 1.08117517e+02 -10.9000 -1.1848 0.0003 0.0009 0.0009 8.4256 16.7820 29.6255 46.7880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7112 29.5978 46.7787 70.5497 80.0707 107.4546 129.0388 148.0965 205.8167 237.1135 246.1737 256.8473 284.2112 295.1680 317.8897 324.3184 337.0261 341.7485 362.3715 381.3055 441.2928 447.4729 476.7082 529.9742 564.4491 583.1074 613.9996 628.7242 715.4463 728.4449 745.9378 771.1131 790.3483 798.3142 801.8427 851.7349 876.9136 904.9118 935.9642 954.3211 998.8863 1024.5557 1067.3101 1094.5847 1111.6493 1125.0989 1135.7833 1142.8304 1154.1270 1165.3571 1188.2174 1210.1588 1248.9925 1249.4136 1281.0310 1294.3484 1324.4419 1335.8015 1351.8382 1376.7241 1401.4987 1406.6208 1424.4176 1458.5259 1464.2015 1473.6594 1486.0909 1516.9519 1607.5590 1625.4333 1631.1664 1645.5024 2893.3432 2991.4891 2995.8192 3012.0634 3068.2298 3070.6845 3092.4925 3107.4288 3108.0413 3124.3322 3138.0593 3461.8732 3571.8262 3575.5001 3596.0365 4.1895 4.1002 2.7924 4.5120 8.6037 2.9317 2.8995 5.3001 5.3224 1.5938 2.0247 1.6598 2.2557 5.7588 2.4118 2.9597 1.2636 4.0061 2.1608 1.5684 3.3393 3.9016 3.4994 4.2205 5.2121 1.8976 2.7435 4.2498 4.2264 4.7199 4.9281 3.5367 1.6305 1.3264 2.3319 2.7761 1.7364 1.3564 2.9447 2.4587 2.7070 2.4233 2.4526 2.7875 2.4372 3.3862 1.4709 1.5395 1.3210 1.1421 1.4009 1.4132 1.1383 2.0750 1.4550 2.0409 1.3718 1.5353 1.3443 1.8360 1.2743 5.8627 3.3515 1.1025 1.0403 1.0613 1.0678 3.1881 6.3947 1.1258 5.4889 10.7083 1.0812 1.0640 1.0358 1.0582 1.0980 1.1065 1.0985 1.1029 1.0875 1.0917 1.0960 1.0444 1.0657 1.0662 1.0987 0.0007 0.0021 0.0036 0.0132 0.0325 0.0199 0.0284 0.0685 0.1328 0.0528 0.0723 0.0645 0.1074 0.2956 0.1436 0.1834 0.0846 0.2757 0.1672 0.1344 0.3831 0.4603 0.4685 0.6984 0.9784 0.3801 0.6094 0.9898 1.2746 1.4756 1.6156 1.2390 0.6001 0.4980 0.8834 1.1866 0.7867 0.6544 1.5199 1.3193 1.5914 1.4987 1.6461 1.9677 1.7745 2.5255 1.1179 1.1847 1.0367 0.9138 1.1653 1.2194 1.0462 1.9085 1.4068 2.0145 1.4178 1.6141 1.4474 2.0503 1.4748 6.8344 4.0065 1.3818 1.3141 1.3579 1.3894 4.3223 9.7366 1.7525 8.6046 17.0832 5.3328 5.6101 5.4773 5.6565 6.0903 6.1470 6.1898 6.2744 6.1897 6.2787 6.3591 7.3747 8.0110 8.0305 8.3706 0.3717 0.2641 0.1083 1.6744 2.2523 3.8908 7.8787 0.5526 1.4530 0.7011 27.3130 7.2173 39.6776 15.6187 2.6614 23.7729 63.7330 4.4829 74.0523 124.5641 3.8387 1.9132 12.7936 37.6317 7.1196 99.9264 113.0709 16.6100 1.0747 3.3066 10.4548 28.5845 36.5186 4.1708 4.5215 30.8386 19.9388 1.4569 2.6769 8.9092 7.4874 58.9483 92.8549 50.4547 71.5056 449.5343 5.2519 299.1547 83.1939 5.4625 2.7683 3.4252 0.1318 29.3897 9.4462 42.3247 10.6743 3.7035 4.9267 11.1502 18.7789 6.4843 36.9640 16.6654 12.2787 4.8904 11.9360 97.1066 30.7620 44.5540 25.7270 157.6006 57.8318 37.4971 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