Gaussian 09 GINC-KIMIK2028 CBGUSER 000146833 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24387.inp" -scrdir="/scratch/" chk=000146833.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 000146833 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 16 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 3 4 17 18 19 5 20 21 6 7 9 22 10 23 9 10 11 24 25 12 13 14 26 15 27 16 28 16 29 30 1.4155 1.4334 1.4785 1.5265 1.0798 1.0822 1.0825 1.4914 1.0976 1.0983 1.395 1.3949 1.3949 1.0868 1.3949 1.0868 1.3948 1.395 1.447 1.0875 1.0875 1.3951 1.3948 1.3949 1.0875 1.3949 1.0876 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 18 2 2 2 5 5 20 4 4 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 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 4 17 4 17 17 18 19 18 19 19 5 20 21 20 21 21 6 7 7 9 22 22 10 23 23 10 11 11 8 24 24 8 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 112.1049 118.4958 118.7843 120.5639 115.2829 117.4974 117.4038 119.523 118.2415 114.5635 112.3671 108.2655 110.8214 109.8774 109.8549 105.4064 120.0196 119.9833 119.9971 119.9983 120.7166 119.285 120.001 120.7308 119.2682 120.0033 120.0136 119.9831 120.0033 119.0525 120.9442 119.9971 119.057 120.9459 119.9887 120.0136 119.9978 119.9951 120.9521 119.0528 120.0013 120.9535 119.0452 120.0046 120.0117 119.9837 119.9958 120.013 119.9912 120.0054 119.999 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 1 1 1 3 3 3 17 17 17 2 2 20 20 21 21 4 4 7 7 4 4 6 6 5 5 22 22 5 5 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 19 18 19 5 20 21 5 20 21 5 20 21 6 7 6 7 6 7 9 22 9 22 10 23 10 23 8 24 8 24 8 25 8 25 6 24 6 24 7 25 7 25 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 5.8472 153.6759 -147.0729 0.7558 -159.7155 78.7512 -36.3881 -93.6072 144.8595 29.7201 60.7023 -60.831 -175.9704 -90.0038 89.9973 30.6045 -149.3943 146.1296 -33.8693 -179.9805 0.1275 0.0184 -179.8737 179.9827 -0.0436 -0.0162 179.9576 -0.017 -179.964 179.8765 -0.0704 0.0127 179.9884 -179.9614 0.0142 0.0135 179.9595 -179.9646 -0.0187 -0.0114 -179.9866 179.9668 -0.0084 -89.9692 90.004 90.0527 -89.9741 179.9866 -0.0216 0.0134 -179.9948 -179.9778 0.0141 -0.0046 179.9873 -0.0153 179.9975 179.9927 0.0055 -0.0023 -179.9971 -179.9943 0.0109 0.0084 -179.9936 179.9956 -0.0064 0.0004 -179.9976 179.9952 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6873 LenP2D= 23051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00257 0.00702 0.01633 0.01940 0.01950 0.02103 0.02152 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02167 0.02185 0.02250 0.02508 0.03206 0.04285 0.04981 0.05514 0.08955 0.12228 0.12465 0.13109 0.14536 0.15948 0.15991 0.15994 0.15997 0.15999 0.16000 0.16002 0.16048 0.16202 0.16268 0.19554 0.21404 0.22001 0.22010 0.22068 0.22669 0.23331 0.24155 0.24672 0.24983 0.25148 0.26623 0.30038 0.32177 0.33790 0.33950 0.34116 0.35023 0.35093 0.35100 0.35110 0.35175 0.35184 0.35262 0.35277 0.35310 0.35375 0.35729 0.35926 0.36081 0.38085 0.42158 0.42183 0.42616 0.43073 0.45897 0.46371 0.46474 0.46481 0.46488 0.46516 0.46761 0.50445 RFO step: Lambda=-2.87901417D-08. 1 2 0.00121394 0.00000098 0.00000083 0.00000005 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 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 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 2.85767 2.85872 2.82846 2.88389 2.07744 2.07474 2.07277 2.87899 2.09129 2.08866 2.68071 2.67938 2.66365 2.07362 2.66418 2.07308 2.68718 2.68748 2.81879 2.07091 2.07100 2.68849 2.68854 2.66662 2.07109 2.66668 2.07113 2.67269 2.07089 2.67268 2.07092 2.07036 2.02465 1.97451 2.12944 2.05328 2.01384 1.99983 2.00605 2.07739 2.09236 2.02073 1.94648 1.88805 1.89465 1.92739 1.93644 1.86836 2.10903 2.11602 2.05767 2.11412 2.08447 2.08459 2.11357 2.08424 2.08522 2.05286 2.11609 2.11421 2.11380 2.08339 2.08567 2.11434 2.08271 2.08555 2.11131 2.11178 2.06009 2.11221 2.08625 2.08422 2.11232 2.08595 2.08447 2.09954 2.08913 2.09446 2.09940 2.08911 2.09463 2.08281 2.10023 2.10014 -0.00809 2.66560 -2.69427 -0.02057 -2.91623 1.24406 -0.77758 -1.69655 2.46374 0.44210 0.99915 -1.12374 3.13780 -1.45795 1.65039 0.64199 -2.53286 2.71075 -0.46410 3.10980 -0.03430 0.00038 3.13947 -3.11160 0.04935 -0.00231 -3.12455 0.00027 -3.11387 -3.13882 0.03023 0.00364 -3.10099 3.12588 0.02124 0.00095 3.11506 3.13559 -0.03349 -0.00288 3.10169 -3.13753 -0.03296 -0.57332 2.57029 2.56107 -0.57850 -3.13977 -0.03260 -0.00014 3.10703 3.13778 -0.03633 -0.00185 3.10723 0.00192 3.13195 -3.10529 0.02474 0.00208 3.13306 -3.10703 0.02395 -0.00170 3.13987 -3.13170 0.00987 -0.00028 3.14134 -3.13122 0.01040 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 -0.00004 -0.00008 0.00002 -0.00003 0.00005 0.00003 0.00004 -0.00006 0.00001 0.00007 0.00001 -0.00007 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00031 -0.00015 0.00002 0.00025 0.00005 0.00017 0.00007 0.00011 -0.00029 -0.00016 0.00026 -0.00025 -0.00009 0.00009 0.00017 0.00004 -0.00001 -0.00002 0.00001 -0.00008 0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00006 -0.00007 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00006 -0.00028 -0.00032 -0.00066 0.00193 0.00197 0.00177 0.00180 0.00184 0.00164 0.00212 0.00216 0.00196 -0.00121 -0.00107 -0.00105 -0.00092 -0.00084 -0.00071 0.00000 -0.00003 -0.00013 -0.00016 -0.00008 -0.00007 0.00005 0.00006 0.00010 0.00028 0.00013 0.00031 0.00005 0.00020 0.00004 0.00019 0.00000 -0.00017 0.00002 -0.00016 -0.00007 -0.00023 -0.00009 -0.00024 0.00012 0.00011 0.00014 0.00013 0.00000 -0.00015 0.00001 -0.00014 -0.00004 -0.00015 -0.00005 -0.00016 0.00004 0.00006 0.00018 0.00020 0.00005 0.00013 0.00016 0.00025 -0.00004 0.00001 -0.00006 -0.00001 0.00000 -0.00005 -0.00009 -0.00013 0.00002 -0.00012 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00007 -0.00002 0.00007 0.00000 0.00002 0.00003 0.00007 -0.00010 0.00005 -0.00004 -0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00038 0.00034 0.00041 0.00029 0.00025 0.00032 0.00023 0.00019 0.00026 0.00007 -0.00007 0.00008 -0.00007 0.00008 -0.00006 -0.00009 -0.00003 0.00005 0.00011 0.00003 0.00016 -0.00010 0.00002 0.00002 -0.00008 -0.00004 -0.00014 0.00009 -0.00004 -0.00003 -0.00017 -0.00004 0.00007 -0.00001 0.00009 -0.00002 0.00012 -0.00005 0.00009 -0.00016 -0.00007 -0.00013 -0.00004 -0.00002 0.00012 -0.00011 0.00003 -0.00004 0.00006 0.00005 0.00015 0.00007 0.00004 -0.00007 -0.00010 0.00005 -0.00007 -0.00005 -0.00017 0.00004 -0.00004 0.00006 -0.00001 -0.00009 -0.00002 0.00003 0.00011 0.00039 -0.00016 -0.00008 0.00002 -0.00003 0.00005 0.00004 0.00003 -0.00005 -0.00001 0.00004 0.00002 -0.00007 0.00001 -0.00005 0.00000 0.00006 0.00000 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00022 0.00000 0.00032 0.00005 0.00019 0.00010 0.00018 -0.00039 -0.00011 0.00022 -0.00030 -0.00006 0.00012 0.00014 0.00001 0.00003 -0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00007 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00007 -0.00029 -0.00027 -0.00063 0.00231 0.00231 0.00218 0.00209 0.00209 0.00197 0.00235 0.00235 0.00223 -0.00113 -0.00114 -0.00097 -0.00098 -0.00076 -0.00076 -0.00009 -0.00006 -0.00008 -0.00005 -0.00004 0.00009 -0.00005 0.00008 0.00013 0.00020 0.00009 0.00016 0.00014 0.00016 0.00001 0.00002 -0.00004 -0.00010 0.00001 -0.00006 -0.00010 -0.00011 -0.00014 -0.00015 -0.00004 0.00004 0.00000 0.00009 -0.00002 -0.00003 -0.00010 -0.00011 -0.00008 -0.00010 0.00000 -0.00001 0.00010 0.00010 0.00011 0.00011 0.00009 0.00006 0.00011 0.00008 0.00000 -0.00003 0.00000 -0.00003 -0.00010 -0.00006 -0.00006 -0.00003 2.85807 2.85856 2.82838 2.88390 2.07741 2.07479 2.07281 2.87902 2.09124 2.08865 2.68075 2.67940 2.66358 2.07363 2.66414 2.07309 2.68724 2.68748 2.81870 2.07091 2.07101 2.68852 2.68858 2.66659 2.07110 2.66663 2.07114 2.67268 2.07089 2.67270 2.07092 2.07036 2.02466 1.97425 2.12922 2.05328 2.01415 1.99988 2.00624 2.07749 2.09254 2.02035 1.94637 1.88827 1.89434 1.92733 1.93656 1.86850 2.10904 2.11605 2.05763 2.11415 2.08441 2.08463 2.11359 2.08421 2.08522 2.05283 2.11611 2.11422 2.11380 2.08345 2.08561 2.11436 2.08272 2.08552 2.11136 2.11176 2.06007 2.11220 2.08626 2.08421 2.11233 2.08589 2.08451 2.09956 2.08912 2.09444 2.09940 2.08912 2.09462 2.08280 2.10024 2.10015 -0.00802 2.66532 -2.69453 -0.02120 -2.91392 1.24637 -0.77540 -1.69446 2.46583 0.44407 1.00150 -1.12139 3.14003 -1.45908 1.64924 0.64101 -2.53384 2.71000 -0.46486 3.10971 -0.03435 0.00030 3.13942 -3.11164 0.04944 -0.00236 -3.12447 0.00040 -3.11367 -3.13872 0.03039 0.00378 -3.10083 3.12588 0.02126 0.00092 3.11495 3.13560 -0.03355 -0.00298 3.10158 -3.13767 -0.03311 -0.57336 2.57033 2.56108 -0.57841 -3.13979 -0.03263 -0.00024 3.10692 3.13770 -0.03642 -0.00185 3.10721 0.00202 3.13205 -3.10518 0.02485 0.00218 3.13312 -3.10691 0.02403 -0.00170 3.13984 -3.13170 0.00984 -0.00037 3.14127 -3.13128 0.01037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.007522 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.672320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 3 4 17 18 19 5 20 21 6 7 9 22 10 23 9 10 11 24 25 12 13 14 26 15 27 16 28 16 29 30 1.5122 1.5128 1.4968 1.5261 1.0993 1.0979 1.0969 1.5235 1.1067 1.1053 1.4186 1.4179 1.4095 1.0973 1.4098 1.097 1.422 1.4222 1.4916 1.0959 1.0959 1.4227 1.4227 1.4111 1.096 1.4111 1.096 1.4143 1.0959 1.4143 1.0959 1.0956 -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 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 1 1 3 3 4 1 1 2 2 18 2 2 2 5 5 20 4 4 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 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 4 17 4 17 17 18 19 18 19 19 5 20 21 20 21 21 6 7 7 9 22 22 10 23 23 10 11 11 8 24 24 8 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 116.0042 113.1314 122.0079 117.6443 115.3843 114.5818 114.9382 119.0259 119.8833 115.7795 111.5251 108.1774 108.5552 110.4314 110.9498 107.049 120.8386 121.2392 117.8958 121.1302 119.4316 119.4381 121.0986 119.4179 119.4743 117.6205 121.2428 121.1355 121.1117 119.3696 119.5002 121.143 119.3303 119.4931 120.9691 120.9962 118.0346 121.0206 119.5336 119.4168 121.0269 119.5159 119.4313 120.2948 119.6982 120.0037 120.2866 119.6973 120.0134 119.3365 120.3344 120.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 1 1 1 3 3 3 17 17 17 2 2 20 20 21 21 4 4 7 7 4 4 6 6 5 5 22 22 5 5 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 18 19 18 19 5 20 21 5 20 21 5 20 21 6 7 6 7 6 7 9 22 9 22 10 23 10 23 8 24 8 24 8 25 8 25 6 24 6 24 7 25 7 25 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -0.4636 152.7279 -154.3701 -1.1787 -167.0875 71.2797 -44.5518 -97.2052 141.162 25.3305 57.247 -64.3858 179.7827 -83.5344 94.5603 36.7831 -145.1223 155.3146 -26.5907 178.1785 -1.9651 0.0218 179.8782 -178.2813 2.8273 -0.1324 -179.0238 0.0154 -178.4117 -179.841 1.7319 0.2087 -177.6737 179.0995 1.2171 0.0546 178.4797 179.6562 -1.9187 -0.1652 177.7139 -179.7672 -1.8882 -32.849 147.2667 146.7386 -33.1456 -179.8957 -1.8681 -0.0081 178.0196 179.7815 -2.0813 -0.1061 178.0311 0.1099 179.4477 -177.92 1.4178 0.1193 179.5109 -178.0195 1.3721 -0.0973 179.9014 -179.4331 0.5656 -0.016 179.9853 -179.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415471 0.000000 1.433398 1.478521 0.000000 2.441258 1.526454 2.586413 0.000000 3.730176 2.507370 3.417505 1.491383 0.000000 4.660686 3.335512 4.486172 2.500386 1.394993 0.000000 4.418032 3.334930 3.724486 2.499873 1.394927 2.416107 0.000000 6.382632 5.062943 5.740791 4.281164 2.789781 2.415931 2.416041 0.000000 5.927404 4.560622 5.546591 3.782051 2.416073 1.394872 2.789796 1.394759 0.000000 5.738568 4.560192 4.950844 3.781722 2.416050 2.789820 1.394874 1.394972 2.416018 0.000000 7.796096 6.465034 7.079524 5.728139 4.236757 3.739808 3.739673 1.446976 2.461321 2.461127 0.000000 8.767427 7.480373 8.141191 6.538324 5.080108 4.568226 4.568487 2.461266 3.315655 3.316040 1.395054 0.000000 8.362045 7.009394 7.511355 6.538093 5.079858 4.568284 4.567937 2.461390 3.316103 3.315616 1.394839 2.416091 0.000000 10.104317 8.800397 9.419906 7.913326 6.443448 5.885017 5.885210 3.739744 4.568043 4.568309 2.416070 1.394853 2.789749 0.000000 9.754756 8.403825 8.881355 7.913209 6.443326 5.885097 5.884894 3.739901 4.568392 4.568123 2.416021 2.789807 1.394924 2.415947 0.000000 10.547040 9.207624 9.748536 8.517872 7.026489 6.443230 6.443254 4.236708 5.079814 5.079849 2.789732 2.415896 2.416008 1.394718 1.394901 0.000000 2.151245 1.079778 2.230595 2.214467 2.840120 3.236737 3.819330 5.092014 4.405505 4.849643 6.428222 7.521890 6.842292 8.793602 8.219919 9.100597 0.000000 2.158259 2.221256 1.082164 2.777576 3.458264 4.720812 3.402093 5.642798 5.676856 4.638449 6.948386 7.928792 7.446946 9.199117 8.787351 9.581194 3.127114 0.000000 2.157462 2.207348 1.082467 3.523609 4.168719 5.095714 4.404922 6.213306 6.048175 5.478822 7.465970 8.631228 7.708313 9.845184 9.047118 10.030142 2.539940 1.821187 0.000000 2.836888 2.141276 3.412235 1.097614 2.131230 2.635253 3.351786 4.767542 4.004766 4.508663 6.188253 6.890763 7.072548 8.270177 8.422285 8.950999 2.546404 3.736478 4.315765 0.000000 2.570264 2.174469 2.707955 1.098344 2.131496 3.341220 2.648727 4.767280 4.500561 4.013396 6.187792 6.881644 7.080532 8.262452 8.428903 8.950504 3.108361 2.525432 3.768374 1.746900 0.000000 4.656442 3.412938 4.767613 2.719806 2.162432 1.086847 3.405815 3.395972 2.147098 3.876604 4.606634 5.371120 5.370425 6.640535 6.639983 7.191358 3.108843 5.187248 5.356983 2.451712 3.679905 0.000000 4.213913 3.412742 3.402337 2.719222 2.162489 3.405883 1.086808 3.395968 3.876540 2.146888 4.606245 5.371008 5.370005 6.640370 6.639690 7.191165 4.124173 2.792055 4.122432 3.696958 2.477621 4.312150 0.000000 6.730006 5.355131 6.439452 4.644314 3.395133 2.145119 3.877173 2.165141 1.087483 3.407820 2.696813 3.386966 3.387329 4.457769 4.458021 4.906322 5.038445 6.664754 6.884248 4.691496 5.435647 2.454603 4.963952 0.000000 6.431071 5.354663 5.503994 4.643908 3.395168 3.877243 2.145206 2.165389 3.407840 1.087528 2.696457 3.387435 3.386588 4.458076 4.457588 4.906320 5.721343 5.027948 5.972340 5.447585 4.704760 4.964062 2.454405 4.317284 0.000000 8.617718 7.397392 8.116219 6.280484 4.906841 4.457994 4.458500 2.696727 3.386840 3.387544 2.165465 1.087454 3.407900 2.145081 3.877153 3.394889 7.535324 7.858750 8.726765 6.540874 6.524132 5.224531 5.224558 3.536470 3.537371 0.000000 7.864957 6.521306 6.946747 6.280152 4.906494 4.458188 4.457646 2.697103 3.387725 3.386992 2.165411 3.408084 1.087604 3.877244 2.145186 3.395127 6.271967 6.965789 7.014972 6.878960 6.894066 5.223311 5.222873 3.537150 3.536130 4.317590 0.000000 10.901246 9.627260 10.272720 8.635483 7.200563 6.648627 6.648982 4.613362 5.377842 5.378304 3.400437 2.154250 3.875872 1.086123 3.400091 2.153832 9.665338 10.009630 10.758447 8.931025 8.918635 7.365335 7.365288 5.229921 5.230529 2.466211 4.963356 0.000000 10.319304 8.974828 9.380657 8.635162 7.200236 6.648649 6.648325 4.613451 5.378270 5.377856 3.400236 3.875805 2.154224 3.399995 1.085997 2.153971 8.721114 9.328324 9.430073 9.180244 9.191336 7.364368 7.364026 5.230240 5.229601 4.963140 2.466190 4.296769 0.000000 11.623001 10.282193 10.804101 9.603939 8.112556 7.512785 7.512833 5.322775 6.140146 6.140208 3.875800 3.400090 3.400199 2.153948 2.154076 1.086067 10.158047 10.627832 11.057953 10.030605 10.030099 8.233887 8.233726 5.900977 5.901024 4.289079 4.289300 2.480529 2.480716 0.000000 1.9881271 0.2019196 0.1976490 -9.90690 -9.90198 -9.90187 -9.90178 -9.90158 -9.90130 -9.90099 -9.90095 -9.90043 -9.90026 -9.89856 -1.01613 -0.80271 -0.78159 -0.73046 -0.68671 -0.68282 -0.67992 -0.63736 -0.60120 -0.56749 -0.55580 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1.421994 0.000000 5.995334 4.639620 5.142824 3.862482 2.462300 2.810149 1.409825 1.422153 2.433044 0.000000 8.062202 6.582458 7.281644 5.892429 4.369308 3.835427 3.835179 1.491642 2.539163 2.537962 0.000000 9.003124 7.509312 8.378891 6.737722 5.244052 4.423494 4.953250 2.536344 3.040291 3.769524 1.422689 0.000000 8.724661 7.289147 7.742559 6.734582 5.246861 4.956209 4.425162 2.536707 3.772594 3.040180 1.422715 2.439429 0.000000 10.363435 8.864409 9.674473 8.129399 6.625070 5.822135 6.233669 3.834480 4.426667 4.955246 2.466675 1.411116 2.818968 0.000000 10.122613 8.678939 9.128830 8.126848 6.627347 6.237142 5.822316 3.834799 4.959075 4.425060 2.466800 2.819130 1.411145 2.441452 0.000000 10.876438 9.392029 10.016574 8.750176 7.227029 6.609221 6.607079 4.349388 5.230933 5.227660 2.857750 2.450531 2.450453 1.414326 1.414324 0.000000 2.191228 1.099336 2.230634 2.230670 2.829635 3.160406 3.874966 5.105247 4.338997 4.885598 6.478758 7.309925 7.237522 8.640746 8.580205 9.215030 0.000000 2.208095 2.245073 1.097906 2.857957 3.647208 4.878311 3.723823 5.952179 5.885543 4.970331 7.309920 8.483789 7.669018 9.756177 9.056159 10.018510 3.163077 0.000000 2.211523 2.253739 1.096865 3.591880 4.262875 5.113622 4.609759 6.347592 6.081442 5.665146 7.636875 8.763921 7.986753 10.002244 9.328867 10.262924 2.553503 1.859030 0.000000 2.908315 2.146479 3.449025 1.106664 2.173212 2.736695 3.406555 4.905935 4.118353 4.591071 6.372426 7.024848 7.371626 8.435509 8.726684 9.204503 2.583952 3.777440 4.370531 0.000000 2.714994 2.150365 2.727588 1.105270 2.178713 3.440105 2.709410 4.914913 4.619800 4.103780 6.381644 7.301955 7.115597 8.669257 8.512559 9.213434 3.111894 2.533108 3.797406 1.778642 0.000000 4.676600 3.356402 4.751778 2.761596 2.178587 1.097314 3.427717 3.453127 2.170547 3.907418 4.708478 5.085266 5.897303 6.458971 7.116903 7.364913 2.986237 5.276436 5.312493 2.554137 3.773654 0.000000 4.548505 3.542434 3.686233 2.769187 2.177571 3.427423 1.097029 3.453709 3.907942 2.170957 4.707706 5.891270 5.088822 7.110100 6.459890 7.361055 4.237038 3.187348 4.423861 3.722463 2.491083 4.339348 0.000000 6.811658 5.337161 6.469441 4.726543 3.448123 2.168624 3.906611 2.181227 1.095881 3.430727 2.754376 2.771694 4.062824 4.065027 5.036112 5.044783 4.938233 6.844484 6.865093 4.822433 5.570015 2.486487 5.003596 0.000000 6.737287 5.470253 5.752719 4.731152 3.447031 3.905533 2.168488 2.181331 3.430542 1.095926 2.752217 4.057360 2.771493 5.029029 4.061726 5.038423 5.800119 5.416659 6.231017 5.525780 4.789308 5.002763 2.486515 4.344093 0.000000 8.791988 7.318697 8.346289 6.465383 5.051355 4.058539 5.024526 2.750054 2.769600 4.055360 2.182293 1.095976 3.435870 2.170625 3.914691 3.438561 7.083435 8.518991 8.801120 6.584319 7.089538 4.547601 6.025824 2.285192 4.553423 0.000000 8.266116 6.898193 7.155686 6.459131 5.056473 5.028664 4.062847 2.750392 4.058620 2.771626 2.182140 3.435767 1.095994 3.914571 2.170823 3.438649 6.928336 7.004720 7.345926 7.228371 6.751524 6.034587 4.557027 4.559196 2.290251 4.347277 0.000000 11.124977 9.627549 10.530971 8.851280 7.380313 6.461930 7.111500 4.708583 5.092058 5.894554 3.454692 2.173577 3.914790 1.095867 3.436742 2.179755 9.357478 10.655266 10.880575 9.048786 9.427126 6.974545 8.021787 4.559765 6.031419 2.492455 5.010432 0.000000 10.720608 9.319152 9.622131 8.846991 7.383907 7.116129 6.462993 4.708981 5.898998 5.090945 3.454805 3.914970 2.173607 3.436822 1.095884 2.179870 9.253067 9.490823 9.753293 9.527620 9.171120 8.031069 6.977677 6.039615 4.557506 5.010569 2.492719 4.346033 0.000000 11.960894 10.476147 11.081610 9.845763 8.322608 7.689006 7.686381 5.444975 6.301843 6.298117 3.953337 3.444208 3.444125 2.183068 2.183009 1.095587 10.281744 11.076832 11.299686 10.294009 10.302809 8.418462 8.413751 6.052365 6.045116 4.343042 4.343176 2.515664 2.515743 0.000000 1.9201406 0.1943022 0.1842588 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= 181 181 181 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6823 LenP2D= 22726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.45D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.041872365592 -654.134351873375 -0.092479507784 -654.261608089103 -0.127256215727 -654.263065965865 -0.001457876763 -654.269446460435 -0.006380494569 -654.269460497565 -0.000014037130 -654.269481964797 -0.000021467232 -654.269438852728 0.000043112069 -654.269438731783 0.000000120946 -654.269439103278 -0.000000371495 -654.269439159612 -0.000000056334 -654.269439179409 -0.000000019797 -654.269439179784 -0.000000000376 -654.269439179837 -0.000000000053 -654.269439179839 -0.000000000002 -654.269439180 15 6.520916169105e+02 -3.440683991186e+03 1.174891871695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.67049312e-01 2.88246101e-01 9.57476144e-03 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 8 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 0.072403445 -0.017463294 0.004022308 -0.043567647 -0.021898270 -0.008468610 -0.021271965 0.030292774 -0.008241983 0.003911507 -0.003702881 0.004987714 0.011490355 -0.004770034 -0.000212784 -0.003167221 -0.002000821 0.007743259 -0.002473771 0.005066489 -0.006914566 0.005981092 -0.000861334 0.000034324 0.002694561 -0.005469834 0.011225504 0.004554121 0.005519417 -0.010769400 -0.007117539 0.000731661 0.000026891 -0.004811176 -0.010558069 -0.005741381 -0.001247664 0.011663319 0.005920035 -0.007278821 -0.007389106 -0.004205365 -0.004631040 0.008977236 0.004343631 -0.013752277 0.002168168 0.000289221 0.000025731 0.003230982 0.013054461 -0.001153390 -0.001741093 -0.010782498 0.005205710 0.009579024 0.003654152 0.002741161 -0.004735470 0.004214565 0.005751556 0.004353140 -0.003465979 0.004693221 -0.003669830 0.003792212 0.005093054 0.000913847 -0.004628903 -0.005674172 -0.000810029 0.002867533 -0.005339089 0.002121224 -0.002815982 0.004807697 -0.003732438 -0.001643054 0.005692359 0.002098799 0.001407978 -0.004171074 -0.004629498 -0.002611765 -0.002579944 0.005692470 0.002787739 -0.006808780 0.001023453 0.000130742 0.072403445 0.011525593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.293652772082 -654.293836811998 -0.000184039916 -654.293834966719 0.000001845279 -654.293837717673 -0.000002750953 -654.293839662563 -0.000001944890 -654.293839829676 -0.000000167113 -654.293839864158 -0.000000034482 -654.293839959600 -0.000000095441 -654.293839970744 -0.000000011144 -654.293839971075 -0.000000000331 -654.293839971099 -0.000000000025 -654.293839971106 -0.000000000007 -654.293839971 12 6.508904818494e+02 -3.400298434665e+03 1.155380868069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.770157 -9.958090 -9.948307 -9.922228 -9.921197 -9.920875 -9.910931 -9.910826 -9.910648 -9.910274 -9.910238 -9.910024 -9.909932 -9.909266 -9.908430 -9.908342 -0.957966 -0.793889 -0.774871 -0.725903 -0.685253 -0.683070 -0.675217 -0.640310 -0.601567 -0.565316 -0.563026 -0.538195 -0.534041 -0.518277 -0.479353 -0.453890 -0.437866 -0.425820 -0.418809 -0.413894 -0.396157 -0.393859 -0.381395 -0.378031 -0.372943 -0.357166 -0.344095 -0.335886 -0.334713 -0.316186 -0.315634 -0.310221 -0.299851 -0.294576 -0.267595 -0.250064 -0.232449 -0.229380 -0.213747 -0.202204 -0.065637 -0.046190 -0.038906 -0.013466 0.030423 0.047930 0.078490 0.087144 0.090173 0.098732 0.104105 0.108016 0.115824 0.127806 0.128878 0.138697 0.140917 0.142111 0.155474 0.156020 0.174103 0.178817 0.182566 0.204100 0.209568 0.211096 0.214480 0.218487 0.219654 0.239603 0.258382 0.261922 0.273851 0.277709 0.287351 0.295938 0.302551 0.304307 0.307541 0.318334 0.323975 0.327422 0.334082 0.348222 0.350942 0.359188 0.363818 0.370150 0.371986 0.376876 0.378173 0.386722 0.391835 0.398512 0.400337 0.406795 0.408576 0.417856 0.427418 0.439252 0.446989 0.451189 0.456256 0.466936 0.476599 0.491672 0.498229 0.521336 0.525857 0.537893 0.558089 0.592103 0.602650 0.615702 0.621436 0.630735 0.636416 0.657468 0.670916 0.692462 0.706604 0.754163 0.767050 0.781826 0.802013 0.822339 0.843189 0.871215 0.893004 0.903032 0.922058 0.928652 0.947057 0.971781 0.978416 0.995530 1.005641 1.031632 1.032887 1.057247 1.093737 1.113901 1.124988 1.148580 1.160723 1.192396 1.204700 1.215952 1.249933 1.258496 1.312436 1.354161 1.373215 1.478958 1.480807 1.617409 22.271323 22.412073 22.446714 22.531370 22.551760 22.572330 22.578305 22.610357 22.631645 22.662606 22.676111 22.708839 22.719585 22.769511 22.791103 41.485321 29.118602 15.957972 15.957668 15.955841 15.954797 15.953873 15.955785 15.954323 15.954560 15.954379 15.954418 15.955887 15.955434 15.956290 15.954573 15.954739 2.309980 1.479961 1.489799 1.539103 1.591027 1.576782 1.623991 1.754606 1.822407 1.447717 1.484735 1.469117 1.504998 1.361163 0.987265 1.151850 1.224293 1.315778 1.302783 1.397382 1.306591 1.400539 1.178185 1.319118 1.198689 1.189121 1.523787 1.198092 1.187102 1.459581 1.202055 1.326940 1.559467 1.397443 1.739123 1.173598 1.137298 1.137753 2.103603 1.423276 1.432533 1.340805 1.398036 1.535012 2.006567 2.042430 1.556993 1.167643 1.188702 1.178256 1.260686 1.317934 1.345552 1.363055 1.143138 1.235498 1.440975 1.235971 1.282256 1.267006 1.377193 1.412790 1.186616 1.404815 1.081446 1.048749 0.952696 1.146065 1.076903 1.317490 1.245051 1.452571 1.595155 1.317114 1.437421 1.487833 1.621417 1.305145 1.636672 1.437863 1.568351 1.655142 1.461092 1.294387 1.674907 1.969881 1.558719 1.791469 1.569656 1.734714 1.623111 1.739325 1.971909 1.958427 1.846059 2.026644 2.048113 1.922126 1.962616 2.167801 1.720576 1.853953 1.945204 2.079003 2.142341 1.810846 2.057462 1.847369 1.861472 1.914099 1.874105 2.356832 2.013803 3.101459 2.388192 2.330629 3.511749 2.063256 2.189808 2.271407 2.236071 2.320202 2.225743 2.472881 2.504015 2.439856 2.505586 2.877207 2.823004 2.811196 2.827444 2.969328 2.979169 3.010952 2.981485 2.981917 3.043424 2.871717 3.091594 3.089586 2.646996 2.716068 2.582955 2.687336 2.536831 2.514443 3.040249 2.669183 2.643595 2.761871 2.675793 2.881344 2.771939 2.949579 2.904557 5.021279 57.411636 57.412150 57.406351 57.411068 57.406752 57.406309 57.398659 57.396738 57.398706 57.384030 57.396752 57.395958 57.398405 57.383808 57.378789 105.848642 6.508904818494D+02 PT3760.700S 2017-07-20T13:38:57.000+02:00 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 O 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 -0.251780 -0.027555 -0.373658 -0.635781 0.520706 -0.417139 -0.408937 0.291103 -0.394664 -0.398505 0.290682 -0.402354 -0.403098 -0.225501 -0.225774 -0.246847 0.254818 0.211174 0.217659 0.227699 0.219317 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0.16068 0.13479 -0.03057 -0.05952 0.00176 -1.02028 0.05262 -0.37858 -0.30733 -0.47749 0.36785 0.04242 -0.21100 0.05886 -0.01518 -0.30515 -0.54690 2.66701 0.56100 -0.05712 -0.02226 -0.33814 0.37888 -1.82658 2.67957 -0.03546 -0.18521 -0.04847 -0.78873 -2.14480 -0.01219 -0.05691 0.05704 -0.05421 0.08560 -0.00239 -0.02693 -0.04912 -0.04336 0.01208 -0.00951 -0.00006 -0.08948 0.01070 -0.03236 -0.00613 0.00075 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13276 0.85893 0.97902 0.96440 0.95296 0.99919 1.34867 0.29543 0.28397 0.48533 1.17447 0.81406 0.76729 0.50807 0.71847 0.88241 0.94642 0.03010 0.01301 0.14735 1.17441 0.81425 0.76406 0.60773 0.78582 0.83498 0.97340 0.11338 0.08016 0.21541 1.17424 0.81415 0.72433 0.70503 0.86864 0.92049 0.90306 0.09824 0.22439 0.17682 1.17441 0.81402 0.75522 0.40272 0.89272 0.84005 0.84230 -0.14244 -0.04018 -0.03296 1.17439 0.81401 0.74959 0.56500 0.91927 0.84828 0.84624 0.08994 0.21207 0.18812 1.17439 0.81401 0.75057 0.55956 0.92055 0.83901 0.85265 0.11659 0.18298 0.20791 1.17437 0.81387 0.75433 0.45689 0.90408 0.84664 0.84808 -0.11243 0.01615 -0.04949 1.17438 0.81398 0.74996 0.56465 0.92209 0.83735 0.85364 0.09770 0.19088 0.19322 1.17438 0.81399 0.75006 0.56616 0.91984 0.84157 0.85159 0.09103 0.21557 0.17294 1.17437 0.81387 0.75516 0.44771 0.90481 0.91450 0.77757 -0.11882 -0.22828 0.21688 1.17438 0.81401 0.75123 0.55920 0.91892 0.92586 0.76707 0.06171 0.18050 0.24409 1.17438 0.81401 0.75119 0.55868 0.92540 0.91833 0.76818 0.09621 0.14355 0.24686 1.17442 0.81413 0.75486 0.52676 0.92143 0.92107 0.76124 0.04575 0.07279 0.24251 1.17442 0.81413 0.75485 0.52672 0.91557 0.92738 0.76081 0.00420 0.12079 0.23625 1.17442 0.81417 0.75562 0.53100 0.93608 0.90247 0.76304 0.14636 -0.01453 0.23329 0.51689 0.23857 0.51380 0.27373 0.51389 0.26513 0.51008 0.25949 0.51071 0.27632 0.51595 0.25042 0.51627 0.25452 0.51656 0.24562 0.51655 0.24507 0.51681 0.24553 0.51686 0.24565 0.51613 0.25797 0.51614 0.25817 0.51582 0.25412 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 O 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 -0.300656 -0.001655 -0.363598 -0.609390 0.494145 -0.406888 -0.418231 0.347508 -0.397855 -0.397118 0.342243 -0.396976 -0.396804 -0.234956 -0.235102 -0.241925 0.244546 0.212473 0.220979 0.230430 0.212972 0.233628 0.229212 0.237824 0.238381 0.237659 0.237492 0.225900 0.225694 0.230068 0.00000 -9.28942047e-01 3.11253047e-01 -7.49884715e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3611 0.7911 -0.0191 2.4902 -107.9410 -84.8605 -94.1103 3.4698 -2.8158 -5.6835 -12.3037 10.7767 1.5270 3.4698 -2.8158 -5.6835 -249.6566 4.0263 3.2371 -1.7432 22.8582 -5.1732 20.1407 1.8400 5.3205 5.7216 -7644.1304 -601.5521 -318.4794 105.3548 -148.4668 18.2855 43.0973 -0.8730 52.8140 -1066.2650 -1202.1870 -152.0570 -7.4402 8.5205 21.7267 0 -654.29384 4.927E-9 2.126E-5 -9.1475091,8.0122274,1.1352817,2.5797328,-2.0934495,-4.2255669 C01 [X(C15H14O1)] -0.928942 0.311253 -0.0074988 @ 0.000045072 0.000030710 -0.000013757 -0.000073395 0.000012846 0.000006833 -0.000000219 -0.000086719 0.000024871 -0.000004518 -0.000024369 -0.000029200 0.000032354 0.000005556 -0.000007453 -0.000040400 0.000006237 0.000001621 -0.000038309 0.000011848 0.000008807 -0.000056494 0.000013412 -0.000002363 0.000046825 -0.000021487 0.000005282 0.000035565 -0.000000393 -0.000006409 0.000053234 -0.000010829 0.000003232 -0.000028302 -0.000008329 0.000003678 -0.000035878 0.000014921 0.000002239 0.000016408 0.000002018 -0.000001278 0.000018948 -0.000008236 0.000001292 -0.000005451 -0.000007529 0.000007692 0.000027411 0.000002355 0.000001928 0.000004147 0.000029638 -0.000003906 -0.000004577 0.000032263 -0.000017761 -0.000014331 0.000008820 -0.000000898 0.000013836 0.000015797 0.000006339 0.000005943 -0.000004118 -0.000006375 -0.000001010 0.000002806 -0.000001722 -0.000002053 0.000002541 0.000000118 -0.000007639 0.000000703 0.000000118 0.000004259 -0.000003751 -0.000003293 0.000005271 -0.000002121 0.000006452 0.000003225 -0.000005652 0.000003506 -0.000000616 -0.000003570 0.000005249 0.000000695 -0.000005369 0.000005158 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146833 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32570.inp" -scrdir="/scratch/" chk=000146833-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 000146833 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 16 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 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 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 (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| 0.000168 0.000041 0.091386 0.031618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.830400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.7332109300 188 440 188 56 56 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 30 30 30 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512215 0.000000 1.512768 1.496758 0.000000 2.576697 1.526089 2.643980 0.000000 3.893935 2.521131 3.515099 1.523493 0.000000 4.760374 3.317999 4.528700 2.559125 1.418572 0.000000 4.687432 3.421127 3.929053 2.563573 1.417869 2.429976 0.000000 6.608862 5.138046 5.901432 4.400798 2.877679 2.465810 2.466573 0.000000 6.051941 4.563322 5.613948 3.859612 2.463051 1.409544 2.811042 1.421994 0.000000 5.995333 4.639621 5.142824 3.862481 2.462300 2.810149 1.409825 1.422153 2.433045 0.000000 8.062202 6.582459 7.281644 5.892428 4.369308 3.835427 3.835179 1.491641 2.539163 2.537963 0.000000 9.003124 7.509312 8.378891 6.737722 5.244052 4.423494 4.953250 2.536344 3.040292 3.769524 1.422688 0.000000 8.724661 7.289147 7.742559 6.734581 5.246861 4.956209 4.425163 2.536707 3.772594 3.040181 1.422715 2.439429 0.000000 10.363435 8.864410 9.674473 8.129399 6.625071 5.822136 6.233669 3.834480 4.426667 4.955246 2.466675 1.411116 2.818968 0.000000 10.122613 8.678940 9.128830 8.126848 6.627347 6.237143 5.822317 3.834799 4.959075 4.425060 2.466800 2.819130 1.411145 2.441453 0.000000 10.876438 9.392029 10.016574 8.750176 7.227029 6.609221 6.607080 4.349388 5.230933 5.227661 2.857750 2.450531 2.450453 1.414327 1.414324 0.000000 2.191228 1.099336 2.230634 2.230670 2.829635 3.160405 3.874965 5.105247 4.338996 4.885598 6.478758 7.309925 7.237522 8.640746 8.580205 9.215029 0.000000 2.208095 2.245074 1.097906 2.857957 3.647208 4.878311 3.723822 5.952179 5.885543 4.970330 7.309919 8.483789 7.669018 9.756177 9.056159 10.018509 3.163078 0.000000 2.211524 2.253740 1.096864 3.591880 4.262875 5.113621 4.609758 6.347592 6.081442 5.665145 7.636874 8.763920 7.986753 10.002245 9.328867 10.262924 2.553504 1.859030 0.000000 2.908314 2.146479 3.449025 1.106665 2.173212 2.736695 3.406555 4.905935 4.118353 4.591071 6.372427 7.024849 7.371626 8.435509 8.726684 9.204504 2.583952 3.777440 4.370531 0.000000 2.714993 2.150365 2.727588 1.105270 2.178713 3.440105 2.709409 4.914913 4.619800 4.103779 6.381644 7.301955 7.115597 8.669257 8.512559 9.213434 3.111894 2.533108 3.797406 1.778642 0.000000 4.676600 3.356402 4.751778 2.761596 2.178587 1.097314 3.427718 3.453127 2.170547 3.907419 4.708478 5.085267 5.897304 6.458972 7.116903 7.364913 2.986237 5.276436 5.312493 2.554137 3.773654 0.000000 4.548505 3.542434 3.686232 2.769186 2.177571 3.427423 1.097029 3.453709 3.907942 2.170956 4.707706 5.891269 5.088823 7.110100 6.459891 7.361054 4.237038 3.187348 4.423861 3.722463 2.491082 4.339348 0.000000 6.811658 5.337161 6.469440 4.726543 3.448123 2.168624 3.906611 2.181227 1.095880 3.430727 2.754376 2.771694 4.062823 4.065026 5.036111 5.044783 4.938233 6.844484 6.865093 4.822434 5.570015 2.486488 5.003595 0.000000 6.737287 5.470253 5.752718 4.731152 3.447031 3.905533 2.168489 2.181331 3.430542 1.095926 2.752217 4.057359 2.771493 5.029029 4.061726 5.038423 5.800119 5.416658 6.231017 5.525781 4.789308 5.002763 2.486516 4.344093 0.000000 8.791987 7.318697 8.346289 6.465383 5.051354 4.058539 5.024526 2.750054 2.769599 4.055360 2.182292 1.095976 3.435869 2.170626 3.914692 3.438562 7.083434 8.518991 8.801119 6.584318 7.089538 4.547600 6.025823 2.285192 4.553422 0.000000 8.266116 6.898193 7.155686 6.459131 5.056474 5.028664 4.062848 2.750392 4.058620 2.771626 2.182141 3.435767 1.095994 3.914571 2.170823 3.438649 6.928336 7.004719 7.345926 7.228372 6.751524 6.034587 4.557027 4.559196 2.290250 4.347277 0.000000 11.124977 9.627549 10.530971 8.851281 7.380314 6.461931 7.111501 4.708584 5.092059 5.894555 3.454692 2.173578 3.914789 1.095867 3.436742 2.179755 9.357478 10.655266 10.880575 9.048787 9.427126 6.974545 8.021787 4.559765 6.031419 2.492456 5.010431 0.000000 10.720608 9.319152 9.622131 8.846991 7.383908 7.116129 6.462994 4.708982 5.898998 5.090945 3.454805 3.914970 2.173607 3.436823 1.095884 2.179870 9.253067 9.490823 9.753292 9.527620 9.171120 8.031070 6.977678 6.039615 4.557506 5.010569 2.492719 4.346033 0.000000 11.960894 10.476148 11.081610 9.845762 8.322608 7.689006 7.686381 5.444975 6.301843 6.298117 3.953337 3.444208 3.444125 2.183069 2.183009 1.095587 10.281744 11.076831 11.299685 10.294009 10.302809 8.418462 8.413751 6.052365 6.045115 4.343042 4.343175 2.515663 2.515743 0.000000 C15H14O 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,6,7,9,10,4,3,5,11,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9201403 0.1943022 0.1842588 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= 7750 NPrTT= 39718 LenC2= 6823 LenP2D= 22726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.45D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.091059996862 -654.169139604929 -0.078079608068 -654.273154945671 -0.104015340742 -654.110957014483 0.162197931188 -654.274601604478 -0.163644589994 -654.293851463957 -0.019249859479 -654.293895319158 -0.000043855201 -654.293901289440 -0.000005970283 -654.293830105118 0.000071184322 -654.293830116476 -0.000000011358 -654.293830332764 -0.000000216287 -654.293830386576 -0.000000053813 -654.293830396230 -0.000000009654 -654.293830396567 -0.000000000337 -654.293830396593 -0.000000000026 -654.293830396606 -0.000000000013 -654.293830397 16 6.508905805701e+02 -3.400298626422e+03 1.155381004525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 5.41D+02 1.74D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 9.47D+01 2.55D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 4.06D-01 9.54D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 2.14D-04 1.05D-03. 62 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 5.72D-08 2.48D-05. 6 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 4.18D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 1.02D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.191 3.172 152.052 -12.659 6.813 87.931 443.408 12.358 324.864 -34.083 26.971 145.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.900S 2017-07-20T13:45:38.000+02:00 -18.77015 -9.95808 -9.94830 -9.92222 -9.92119 -9.92088 -9.91093 -9.91082 -9.91064 -9.91026 -9.91023 -9.91003 -9.90994 -9.90927 -9.90844 -9.90835 -0.95796 -0.79389 -0.77487 -0.72590 -0.68525 -0.68307 -0.67522 -0.64031 -0.60156 -0.56531 -0.56303 -0.53819 -0.53404 -0.51827 -0.47935 -0.45389 -0.43787 -0.42582 -0.41881 -0.41389 -0.39616 -0.39386 -0.38140 -0.37803 -0.37294 -0.35716 -0.34409 -0.33589 -0.33471 -0.31619 -0.31563 -0.31022 -0.29985 -0.29458 -0.26759 -0.25006 -0.23245 -0.22938 -0.21374 -0.20220 -0.06563 -0.04619 -0.03891 -0.01346 0.03043 0.04794 0.07849 0.08716 0.09017 0.09873 0.10410 0.10801 0.11582 0.12780 0.12887 0.13870 0.14092 0.14211 0.15548 0.15603 0.17410 0.17882 0.18257 0.20411 0.20958 0.21111 0.21447 0.21848 0.21965 0.23961 0.25840 0.26192 0.27385 0.27768 0.28733 0.29595 0.30256 0.30430 0.30754 0.31835 0.32397 0.32742 0.33407 0.34824 0.35095 0.35920 0.36382 0.37017 0.37198 0.37689 0.37816 0.38668 0.39183 0.39852 0.40034 0.40678 0.40858 0.41789 0.42740 0.43927 0.44703 0.45121 0.45627 0.46694 0.47658 0.49169 0.49823 0.52132 0.52588 0.53789 0.55810 0.59211 0.60264 0.61570 0.62143 0.63075 0.63641 0.65748 0.67092 0.69244 0.70661 0.75415 0.76705 0.78183 0.80202 0.82233 0.84318 0.87121 0.89300 0.90303 0.92206 0.92864 0.94706 0.97179 0.97842 0.99552 1.00564 1.03164 1.03291 1.05727 1.09375 1.11390 1.12498 1.14858 1.16072 1.19241 1.20469 1.21596 1.24993 1.25848 1.31242 1.35414 1.37321 1.47895 1.48081 1.61742 22.27132 22.41208 22.44672 22.53137 22.55175 22.57234 22.57831 22.61036 22.63165 22.66261 22.67611 22.70884 22.71959 22.76951 22.79111 41.48533 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 O 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 -0.300655 -0.001574 -0.363623 -0.609438 0.494144 -0.406875 -0.418331 0.347603 -0.397976 -0.397009 0.342183 -0.397005 -0.396758 -0.234952 -0.235089 -0.241917 0.244505 0.212479 0.220979 0.230439 0.212975 0.233623 0.229269 0.237835 0.238352 0.237667 0.237480 0.225899 0.225697 0.230072 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 C C C C C C C C C C C C C C C -0.300655 0.242931 0.069836 -0.166024 0.494144 -0.173252 -0.189061 0.347603 -0.160141 -0.158657 0.342183 -0.159338 -0.159278 -0.009052 -0.009392 -0.011845 0.00000 9.29967542e-01 2.93292172e-01 -9.56483914e-02 2.64191463e+02 3.17201057e+00 1.52051724e+02 -1.26586332e+01 6.81308710e+00 8.79312939e+01 -12.1638 -1.4941 -0.0004 -0.0001 0.0005 7.0857 14.9640 36.9778 56.5244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0630 36.9675 56.4852 68.6363 108.3417 113.9032 212.0842 251.9604 273.0157 343.0193 372.3736 377.5166 404.7477 410.1314 434.4013 500.2661 553.4892 592.8878 614.8072 639.2667 701.9497 706.4613 717.7462 752.3105 772.5739 782.7554 815.9066 847.0838 848.4859 851.2947 874.6730 918.3775 938.5229 961.5460 971.6070 973.7687 988.6728 993.6856 996.4871 1017.0661 1018.7894 1041.2474 1044.6984 1084.9729 1102.0657 1119.3704 1130.9341 1173.5647 1190.4423 1193.0922 1200.3108 1218.3793 1241.7340 1289.9717 1301.1575 1304.5127 1318.9937 1363.2768 1374.4203 1390.2741 1412.4217 1438.9695 1466.3640 1477.4036 1483.0648 1517.4420 1568.3764 1589.1527 1613.3009 1622.8338 2999.1530 3056.9652 3061.6033 3088.2677 3115.8055 3118.0701 3122.9508 3127.4303 3140.0648 3141.6519 3148.1080 3149.3912 3165.2533 3168.3922 3.3992 5.6462 4.2073 3.6804 4.9893 4.0740 4.7784 6.4569 3.8305 4.1939 4.4624 2.4305 2.8481 2.8739 2.9378 3.4054 2.8663 5.0013 6.4462 6.6361 1.7310 5.1628 4.6667 2.9094 2.4340 3.9519 3.1837 1.4801 1.3844 1.4148 1.2374 1.4527 2.0226 1.4114 1.4035 1.4375 4.9190 1.3146 6.6190 1.7246 1.7060 1.9003 1.7275 1.6177 1.2889 1.3340 1.3574 1.0524 1.1147 1.4261 1.1721 2.2456 1.5026 3.0292 1.4971 1.4350 1.3133 2.8507 8.3517 1.9872 3.5240 2.3878 1.1195 2.1291 1.1997 2.8753 5.9384 6.5023 6.0499 6.4057 1.0605 1.0987 1.0540 1.0926 1.0878 1.0876 1.0845 1.0875 1.0922 1.0951 1.0962 1.0962 1.1016 1.1187 0.0003 0.0045 0.0079 0.0102 0.0345 0.0311 0.1266 0.2415 0.1682 0.2907 0.3646 0.2041 0.2749 0.2848 0.3266 0.5021 0.5173 1.0358 1.4356 1.5978 0.5025 1.5181 1.4164 0.9702 0.8560 1.4266 1.2487 0.6257 0.5872 0.6041 0.5577 0.7219 1.0497 0.7688 0.7806 0.8031 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