Gaussian 09 GINC-HCN136 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 22 22 (5D, 7F) SVP UTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 140.0951 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;19;16;18;7;8;9;10;13;14;15;17;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-7.9928,-3.0054,1.7586;-6.6223,-2.9795,2.0145;-5.9143,-1.7349,2.1459;-6.6833,-.5308,2.0058;-8.0536,-.5771,1.75;-8.7285,-1.8096,1.6217;-8.5023,-3.9719,1.6625;-6.067,-3.9163,2.118;-6.1917,.443,2.0991;-8.6097,.3624,1.6472;-4.5128,-1.7254,2.4012;-3.627,-.5309,2.5541;-2.8348,-.5296,1.7775;-4.1801,.4161,2.4757;-3.113,-.5466,3.5368;-3.9131,-2.9513,2.5056;-2.9582,-2.8253,2.6791;-10.1334,-1.8451,1.3571;-10.852,-1.8462,2.5934;-10.6199,-.9572,3.1417;-11.903,-1.8786,2.395;-10.571,-2.7036,3.1685; g09 Output=4metoxi1hidroxietilbencenoradC_0_2.log nproc=56 MEM=16GB Chk=x4metoxi1hidroxietilbencenoradC_0_2 #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FUL 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=18,7=101,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=2,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=18,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 16 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 0 0 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 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 19 19 19 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 22 1.3944 1.4106 1.0968 1.4379 1.094 1.4356 1.4247 1.3947 1.0948 1.4111 1.0966 1.43 1.4949 1.3687 1.1094 1.0994 1.1091 0.9788 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 19 19 19 19 19 19 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 22 21 22 22 120.9732 119.2751 119.7517 121.1192 120.0276 118.8533 116.9572 120.4381 122.6045 121.0857 119.8116 119.1027 121.0367 119.1477 119.8156 118.8277 120.6193 120.553 127.3442 116.017 116.6361 110.6387 112.5073 110.725 107.9594 106.8177 107.9705 109.0006 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 5 3 3 3 16 16 16 3 12 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 11 11 11 11 11 11 11 11 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 12 12 12 12 12 12 16 16 19 19 19 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 19 13 14 15 13 14 15 17 17 20 21 22 -0.0568 179.9871 179.9056 -0.0506 -0.0824 179.8954 179.9554 -0.0668 0.1858 -179.7092 -179.8576 0.2474 -0.1824 179.8795 179.7102 -0.228 179.4872 0.1132 -0.4017 -179.7757 0.0501 -179.9041 179.9887 0.0345 0.0859 -179.8919 -179.9603 0.0619 90.5307 -89.4919 -119.2261 1.6193 122.54 60.1445 -179.0101 -58.0894 179.9385 0.4952 60.3384 -179.6616 -59.6616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F 22 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 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. NBasis= 209 RedAO= T NBF= 209 NBsUse= 209 1.00D-06 NBFU= 209 Berny optimization. local minimum Step number 40 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 0.00036 0.00684 0.00710 0.01155 0.01339 0.01612 0.01671 0.01786 0.01847 0.01983 0.02033 0.02072 0.02087 0.02187 0.03133 0.06995 0.07419 0.10678 0.11017 0.13517 0.15162 0.15738 0.15929 0.15999 0.16016 0.16067 0.16257 0.16486 0.18242 0.19330 0.19711 0.21982 0.23402 0.23909 0.24932 0.25033 0.28122 0.31537 0.32556 0.32823 0.33043 0.33082 0.34034 0.34194 0.34369 0.34418 0.36485 0.36912 0.37359 0.38368 0.39215 0.40585 0.40932 0.42997 0.44607 0.45107 0.47260 0.51199 0.51669 0.52948 -4.12892281e-10 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001349 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.162062e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 19 19 19 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 22 1.3891 1.4167 1.0959 1.4394 1.0939 1.4331 1.4236 1.3975 1.0949 1.4136 1.0939 1.3671 1.4949 1.3741 1.1102 1.1 1.1095 0.9781 1.4279 1.1068 1.1008 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 19 19 19 19 19 19 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 22 21 22 22 120.9006 120.6522 118.4473 121.615 119.5014 118.8835 116.2752 120.6152 123.1096 121.9962 119.8435 118.1603 120.3542 118.9822 120.6637 118.8586 116.254 124.8874 127.3422 116.0012 116.6516 111.0988 112.3518 110.7859 107.8233 106.7058 107.8361 108.7619 118.4872 111.6106 105.9702 111.5334 109.153 109.2712 109.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 5 3 3 3 16 16 16 3 12 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 11 11 11 11 11 11 11 11 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 12 12 12 12 12 12 16 16 19 19 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 19 13 14 15 13 14 15 17 17 20 21 -0.0284 -179.9984 -179.9943 0.0357 0.13 -179.8708 -179.9034 0.0958 -0.1075 179.8599 179.8626 -0.1699 0.1472 -179.8539 -179.8194 0.1796 179.4117 0.2532 -0.6232 -179.7816 -0.0506 179.9315 179.9504 -0.0675 -0.0907 179.9101 179.9275 -0.0716 179.5449 -0.4559 -117.2053 3.6841 124.3688 61.9484 -177.1622 -56.4775 -179.8586 0.89 61.534 -179.7524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;19;16;18;7;8;9;10;13;14;15;17;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-7.9928,-3.0054,1.7586;-6.6224,-2.9795,2.0145;-5.9143,-1.7349,2.1459;-6.6833,-.5307,2.0058;-8.0536,-.5771,1.75;-8.7285,-1.8096,1.6217;-8.5023,-3.9719,1.6625;-6.067,-3.9163,2.118;-6.1917,.443,2.0991;-8.6097,.3624,1.6472;-4.5128,-1.7254,2.4012;-3.627,-.5309,2.5541;-2.8347,-.5296,1.7775;-4.1801,.4161,2.4757;-3.113,-.5466,3.5368;-3.9131,-2.9513,2.5056;-2.9582,-2.8253,2.6791;-10.1334,-1.8451,1.3571;-10.852,-1.8462,2.5934;-10.6199,-.9572,3.1417;-11.903,-1.8787,2.395;-10.571,-2.7036,3.1685; 0.000000 1.394360 0.000000 2.466621 1.437906 0.000000 2.810668 2.449540 1.435638 0.000000 2.429152 2.808934 2.464503 1.394675 0.000000 1.410641 2.441039 2.863548 2.442491 1.411115 0.000000 1.096774 2.154719 3.454746 3.907440 3.425517 2.174477 0.000000 2.160486 1.093979 2.186907 3.443054 3.902911 3.430471 2.478149 0.000000 3.905311 3.450517 2.195992 1.094789 2.151500 3.426016 5.002079 4.361123 0.000000 3.425662 3.905485 3.451474 2.153442 1.096553 2.175409 4.335667 4.999462 2.461245 0.000000 3.763268 2.484524 1.424667 2.508965 3.778900 4.288028 4.637767 2.701120 2.758952 4.659674 0.000000 5.081001 3.906315 2.616927 3.105146 4.499265 5.341350 6.033586 4.195827 2.780847 5.142790 1.494922 0.000000 5.721512 4.517119 3.327518 3.855344 5.219106 6.033164 6.632024 4.693968 3.509756 5.844922 2.152838 1.109406 0.000000 5.172747 4.207985 2.782619 2.717231 4.064055 5.135245 6.212619 4.738949 2.046693 4.506761 2.168388 1.099446 1.786548 0.000000 5.746354 4.533477 3.345801 3.884816 5.253867 6.066050 6.655106 4.700445 3.539013 5.883138 2.153717 1.109134 1.781287 1.786453 0.000000 4.147831 2.753516 2.369341 3.712552 4.832318 5.027162 4.776236 2.391734 4.108330 5.811681 1.368731 2.437803 2.749191 3.378093 2.736152 0.000000 5.121247 3.727165 3.195616 4.426621 5.646302 5.953667 5.751973 3.342130 4.633939 6.570092 1.924501 2.393147 2.469466 3.469967 2.439701 0.978753 0.000000 2.467727 3.747830 4.293545 3.748442 2.467322 1.430000 2.697657 4.626513 4.617616 2.697826 5.718008 6.744830 7.428114 6.465669 7.464770 6.421367 7.361500 0.000000 3.196251 4.416993 4.959209 4.410658 3.186463 2.335595 3.302554 5.235297 5.215692 3.286485 6.343349 7.343916 8.165552 7.046004 7.903930 7.026907 7.954825 1.430000 0.000000 3.606936 4.619610 4.872266 4.119321 2.944061 2.571879 3.970042 5.525716 4.759869 2.831178 6.199639 7.030489 7.915330 6.618156 7.528503 7.025795 7.899736 2.051796 1.070000 0.000000 4.118761 5.407561 5.995564 5.404918 4.114388 3.268045 4.059966 6.187719 6.172220 4.052999 7.391819 8.386537 9.188809 8.056972 8.963389 8.062288 8.999254 2.051796 1.070000 1.747303 0.000000 2.954018 4.123094 4.865074 4.602982 3.587762 2.566465 2.855977 4.781285 5.497543 3.944775 6.184512 7.301906 8.155443 7.145332 7.772426 6.695383 7.629542 2.051796 1.070000 1.747303 1.747303 0.000000 3.0925094 0.5495724 0.4861681 -10.00422 -10.00407 -10.00220 -9.99922 -9.99847 -9.99844 -0.97611 -0.94524 -0.77736 -0.70832 -0.67767 -0.66118 -0.62289 -0.57681 -0.54624 -0.51643 -0.46882 -0.45316 -0.42894 -0.41211 -0.40395 -0.39650 -0.39325 -0.37801 -0.37200 -0.35838 -0.33514 -0.33179 -0.31688 -0.31377 -0.29273 -0.28971 -0.23156 -0.22720 -0.21608 -0.12117 -0.03207 0.00162 0.04369 0.07191 0.08233 0.09116 0.09532 0.10864 0.11746 0.12276 0.13690 0.14051 0.14747 0.16371 0.17836 0.19951 0.21266 0.22100 0.24627 0.28243 0.30483 0.30584 0.31718 0.35742 0.36440 0.39207 0.40038 0.41971 0.42553 0.44392 0.44697 0.45535 0.47149 0.48305 0.48867 0.50555 0.51247 0.52904 0.54069 0.55636 0.56123 0.58737 0.59380 0.60287 0.62243 0.62525 0.64007 0.64985 0.65457 0.65660 0.66387 0.66749 0.67467 0.67851 0.68672 0.69915 0.71566 0.72974 0.74621 0.76417 0.77540 0.80245 0.85040 0.87020 0.88457 0.92747 0.95105 0.95400 1.01581 1.04032 1.06491 1.12465 1.13130 1.15422 1.19623 1.20677 1.22730 1.23534 1.23942 1.26092 1.29151 1.31082 1.31748 1.32942 1.34212 1.37154 1.44586 1.49948 1.52325 1.52746 1.54387 1.56153 1.58592 1.61941 1.64321 1.65139 1.67636 1.70003 1.71126 1.71772 1.73035 1.73402 1.74201 1.75985 1.76545 1.77800 1.78542 1.80024 1.82189 1.84875 1.87476 1.88596 1.90802 1.92187 1.94015 1.94653 1.96459 1.98422 2.01574 2.05275 2.06374 2.07128 2.10177 2.11862 2.14148 2.16263 2.18574 2.20906 2.22101 2.24281 2.28078 2.28970 2.30261 2.31559 2.35390 2.40850 2.41787 2.45125 2.46625 2.51639 2.54505 2.55708 2.58899 2.61079 2.64673 2.72758 2.72877 2.73593 2.81483 2.82586 2.83198 2.84769 2.87041 2.87785 2.88076 2.91231 2.96297 2.98427 3.02868 3.08324 3.12476 3.15410 3.20049 3.29189 3.36158 3.41552 3.63339 3.76032 -18.92026 -18.89352 -10.04492 -10.03984 -10.02965 -10.00570 -10.00498 -9.99991 -9.99989 -9.99913 -9.99602 -0.96961 -0.94407 -0.77452 -0.70179 -0.67526 -0.65862 -0.62194 -0.57076 -0.54381 -0.51422 -0.46723 -0.44876 -0.42622 -0.41104 -0.40027 -0.39192 -0.38091 -0.37734 -0.37131 -0.35637 -0.33178 -0.32518 -0.31452 -0.30303 -0.29139 -0.28606 -0.22476 -0.21865 -0.21540 -0.08069 -0.02528 0.02210 0.04579 0.07280 0.08409 0.09338 0.09748 0.11248 0.11872 0.12656 0.13894 0.14364 0.15419 0.16442 0.18718 0.20523 0.22112 0.22896 0.24940 0.28510 0.30740 0.30962 0.32324 0.36158 0.37013 0.39902 0.40395 0.42561 0.43457 0.44822 0.45106 0.45838 0.47388 0.48652 0.49660 0.50928 0.52035 0.53484 0.54426 0.56610 0.56826 0.59038 0.59742 0.60915 0.62644 0.63259 0.64303 0.65234 0.65716 0.66036 0.66615 0.66923 0.67835 0.68196 0.68744 0.70232 0.71926 0.73256 0.75098 0.76804 0.77911 0.80494 0.85476 0.87387 0.88724 0.93128 0.95383 0.96565 1.01854 1.04261 1.07045 1.13296 1.13558 1.15701 1.20107 1.20943 1.23089 1.23793 1.24397 1.26466 1.29445 1.31336 1.32104 1.33893 1.34504 1.37541 1.45428 1.50307 1.52647 1.53080 1.54419 1.56602 1.60559 1.62374 1.64687 1.65702 1.68671 1.70304 1.71746 1.72127 1.73583 1.74411 1.74511 1.76282 1.76946 1.78000 1.79038 1.80564 1.82927 1.85376 1.87762 1.88855 1.91223 1.92859 1.94714 1.95446 1.96843 1.98674 2.03131 2.05833 2.07744 2.08396 2.10478 2.12364 2.14634 2.16725 2.18826 2.21436 2.22894 2.24804 2.28792 2.29400 2.30583 2.32076 2.35476 2.41300 2.42406 2.45408 2.47416 2.52192 2.55526 2.56172 2.59897 2.61606 2.65249 2.72839 2.73191 2.74137 2.81639 2.83050 2.84518 2.85096 2.87177 2.88334 2.88731 2.91589 2.97579 2.98647 3.03315 3.08544 3.12940 3.16004 3.20485 3.29754 3.37128 3.42242 3.63876 3.76674 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.026906 -0.062691 0.027474 -0.074490 -0.037279 0.122407 0.007908 0.006821 0.013294 0.007938 -0.062486 0.052751 0.051944 0.045324 0.050840 -0.210530 0.212443 -0.403985 0.231880 0.007072 0.033266 0.007002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 C C C C C C C C O O C -0.018998 -0.055870 0.027474 -0.061195 -0.029340 0.122407 -0.062486 0.200859 0.001913 -0.403985 0.279220 0.00000 3.9791 1.3057 2.3775 4.8156 -98.7397 -65.5443 -59.1336 -14.1809 -10.7004 -1.4338 -24.2672 8.9283 15.3389 -14.1809 -10.7004 -1.4338 1563.1513 334.6601 -400.9740 463.2025 207.5156 -22.5325 427.4832 108.7596 -130.8081 3.6464 -21981.7736 -1598.9669 -1864.0205 -2932.6341 1291.8722 -2376.9582 688.5546 2761.9071 706.2236 -3843.3984 -3547.4551 -577.3995 101.0229 892.8749 -791.8946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;19;16;18;7;8;9;10;13;14;15;17;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-7.83,-3.2961,1.8637;-6.4519,-3.1307,1.9195;-5.8564,-1.8526,2.2089;-6.7637,-.7661,2.4327;-8.1498,-.9354,2.3768;-8.7036,-2.2045,2.0921;-8.2665,-4.2765,1.642;-5.7986,-3.9893,1.7393;-6.3737,.2325,2.6552;-8.7969,-.0719,2.5567;-4.4413,-1.7078,2.2638;-3.6675,-.4584,2.5374;-3.0399,-.178,1.6657;-4.3206,.3955,2.7705;-2.9774,-.6023,3.3942;-3.7095,-2.8453,2.0212;-2.7583,-2.6275,2.0873;-10.0416,-2.4746,2.0166;-10.9653,-1.4108,2.2485;-10.8458,-.5982,1.5067;-11.9683,-1.852,2.1424;-10.8569,-.9937,3.268; 0.000000 1.389059 0.000000 2.469334 1.439407 0.000000 2.803835 2.439674 1.433098 0.000000 2.436947 2.812755 2.475696 1.397482 0.000000 1.416741 2.440883 2.871195 2.438831 1.413620 0.000000 1.095855 2.163909 3.464815 3.899538 3.422992 2.164985 0.000000 2.150005 1.093867 2.188497 3.435348 3.906597 3.427750 2.486440 0.000000 3.898473 3.443601 2.194140 1.094902 2.143830 3.418220 4.994018 4.358131 0.000000 3.436695 3.906605 3.455194 2.152010 1.093940 2.184573 4.335547 5.000466 2.444280 0.000000 3.763717 2.487082 1.423582 2.511807 3.789798 4.294566 4.649356 2.706006 2.766250 4.661938 0.000000 5.082535 3.908423 2.615918 3.113219 4.510439 5.348732 6.043997 4.200699 2.795414 5.143968 1.494899 0.000000 5.718935 4.519343 3.321490 3.847229 5.214448 6.030407 6.641924 4.705507 3.501676 5.826558 2.159163 1.110156 0.000000 5.173552 4.207228 2.779948 2.726213 4.072937 5.141052 6.218595 4.740740 2.062729 4.505705 2.166904 1.100016 1.786071 0.000000 5.757262 4.543088 3.355126 3.909944 5.282025 6.086995 6.674126 4.708457 3.574582 5.903342 2.154770 1.109540 1.780922 1.785718 0.000000 4.147979 2.759039 2.372751 3.717627 4.846699 5.035513 4.791400 2.398381 4.119775 5.818963 1.374125 2.442499 2.772967 3.382026 2.729905 0.000000 5.120417 3.731498 3.195909 4.430338 5.658246 5.960345 5.766915 3.349465 4.644693 6.573949 1.926003 2.394687 2.501425 3.470814 2.420233 0.978104 0.000000 2.364218 3.650436 4.235481 3.719734 2.465336 1.367073 2.556990 4.513795 4.603232 2.759348 5.657932 6.705584 7.377073 6.444787 7.436784 6.342882 7.285236 0.000000 3.678732 4.841218 5.128112 4.254753 2.858263 2.402033 3.982973 5.796852 4.893781 2.567031 6.530809 7.365348 8.041897 6.905596 8.110060 7.399734 8.298309 1.427870 0.000000 4.062205 5.088250 5.192331 4.189112 2.852884 2.740755 4.494601 6.085097 4.691346 2.361638 6.543849 7.253214 7.818814 6.720290 8.091595 7.499360 8.358406 2.104238 1.106773 0.000000 4.391892 5.667011 6.112189 5.324527 3.933934 3.284018 4.453305 6.541840 5.992295 3.660318 7.529327 8.426171 9.096456 7.995763 9.163199 8.319128 9.242731 2.028687 1.100826 1.798953 0.000000 4.054133 5.078373 5.183089 4.183762 2.850660 2.735981 4.486820 6.074376 4.688147 2.366260 6.532919 7.246231 8.021161 6.700786 7.890257 7.487899 8.345763 2.103328 1.106813 1.805153 1.799644 0.000000 3.2099935 0.5471050 0.4702571 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1395 NPtTot= 177478 NUsed= 187542 NTot= 187574 NSgBfM= 219 219 219 219 219 NAtAll= 22 22. 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. NBasis= 209 RedAO= T NBF= 209 NBsUse= 209 1.00D-06 NBFU= 209 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1393 NPtTot= 177478 NUsed= 187528 NTot= 187560 NSgBfM= 219 219 219 219 219 NAtAll= 22 22. 1 0.7663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H 13 13 13 13 13 13 1 1 1 1 13 13 1 1 1 17 1 17 13 1 1 1 -0.02982 0.04129 -0.04758 0.03899 -0.02901 0.05439 0.00109 -0.00347 -0.00319 0.00105 0.12020 -0.03115 0.01280 0.00003 0.01215 0.04945 -0.00149 0.02633 0.02070 -0.00021 0.00027 -0.00021 -33.52532 46.41376 -53.49420 43.82992 -32.60866 61.14154 4.89255 -15.50133 -14.27728 4.68013 135.13046 -35.01907 57.20413 0.14664 54.32908 -29.97718 -6.66567 -15.96283 23.26677 -0.93470 1.21390 -0.94652 -11.96267 16.56158 -19.08806 15.63960 -11.63558 21.81682 1.74578 -5.53126 -5.09449 1.66999 48.21791 -12.49567 20.41185 0.05232 19.38597 -10.69660 -2.37848 -5.69594 8.30216 -0.33352 0.43315 -0.33774 -11.18284 15.48196 -17.84374 14.62009 -10.87708 20.39462 1.63198 -5.17069 -4.76239 1.56112 45.07467 -11.68110 19.08124 0.04891 18.12223 -9.99931 -2.22343 -5.32463 7.76096 -0.31178 0.40491 -0.31573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.040541 -0.095305 0.040102 -0.091505 0.038632 -0.127009 0.004000 -0.004494 -0.006449 0.003680 -0.323304 -0.000474 0.004659 -0.004096 0.002566 -0.241232 0.026376 -0.036917 0.005241 0.001423 0.002959 0.001347 0.037473 -0.110966 0.023626 -0.105923 0.037201 -0.143637 -0.000368 0.008474 0.010201 -0.000167 -0.355047 0.003164 0.000817 0.009145 0.000661 -0.296611 -0.016747 -0.020328 -0.008759 -0.001323 -0.001805 -0.001405 -0.078014 0.206271 -0.063728 0.197429 -0.075832 0.270646 -0.003631 -0.003979 -0.003752 -0.003513 0.678350 -0.002690 -0.005476 -0.005049 -0.003227 0.537843 -0.009629 0.057246 0.003518 -0.000100 -0.001154 0.000058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003092 0.001755 -0.000230 -0.001457 0.003089 0.000099 -0.001849 -0.007659 0.006808 0.001848 -0.000974 0.005428 0.007766 0.004580 0.006714 0.001998 -0.003339 -0.000523 -0.000089 -0.001718 0.000089 0.001719 0.022191 -0.060874 0.018969 -0.058330 0.021596 -0.061006 0.001495 -0.000179 -0.000543 0.001416 -0.183811 0.000384 -0.001926 0.000241 0.004719 -0.146779 0.006677 0.010941 -0.011953 -0.001981 -0.000536 -0.001961 0.000204 0.000086 0.000030 -0.001057 0.000211 0.000016 -0.000321 -0.001507 0.001380 0.000337 -0.000299 0.000998 -0.001777 0.000852 0.004215 -0.000906 -0.000584 0.000072 0.000131 0.002142 0.000005 -0.002225 -0.1783 -0.0063 0.984 0.3382 0.9387 0.0673 0.924 -0.3447 0.1652 -0.082 0.0364 0.0457 -11.009 4.881 6.128 -3.928 1.742 2.186 -3.672 1.628 2.044 1 C 13 -0.3535 0.933 -0.0679 0.9158 0.3599 0.1782 -0.1907 -8.0E-4 0.9817 -0.1116 -0.1065 0.2181 -14.981 -14.286 29.266 -5.345 -5.097 10.443 -4.997 -4.765 9.762 2 C 13 -0.1743 -8.0E-4 0.9847 0.0109 0.9999 0.0027 0.9846 -0.0112 0.1742 -0.0671 0.0236 0.0435 -9.002 3.17 5.832 -3.212 1.131 2.081 -3.003 1.057 1.945 3 C 13 0.3877 0.9185 0.0776 0.9019 -0.3953 0.1742 -0.1907 -0.0024 0.9816 -0.1066 -0.1021 0.2088 -14.308 -13.705 28.014 -5.106 -4.89 9.996 -4.773 -4.572 9.344 4 C 13 -0.1795 0.003 0.9838 -0.4067 0.9103 -0.077 0.8958 0.4139 0.1622 -0.0798 0.0358 0.044 -10.705 4.804 5.9 -3.82 1.714 2.105 -3.571 1.603 1.968 5 C 13 -0.0133 0.9999 -0.002 0.9889 0.0134 0.1483 -0.1483 0.0 0.9889 -0.1436 -0.1362 0.2798 -19.275 -18.271 37.546 -6.878 -6.519 13.397 -6.429 -6.095 12.524 6 C 13 -0.1877 -0.009 0.9822 0.3255 0.9429 0.0708 0.9267 -0.333 0.174 -0.0039 -0.001 0.0049 -2.088 -0.55 2.638 -0.745 -0.196 0.941 -0.697 -0.183 0.88 7 H 1 0.8857 0.424 0.189 -0.2052 -0.0078 0.9787 -0.4164 0.9056 -0.0801 -0.0082 -0.0039 0.0121 -4.374 -2.097 6.471 -1.561 -0.748 2.309 -1.459 -0.699 2.159 8 H 1 0.9228 -0.3393 0.1826 -0.1948 -0.002 0.9808 0.3324 0.9407 0.0679 -0.0091 -0.0036 0.0127 -4.833 -1.946 6.779 -1.725 -0.694 2.419 -1.612 -0.649 2.261 9 H 1 -0.1874 0.0043 0.9823 -0.3544 0.9323 -0.0717 0.9161 0.3616 0.1732 -0.0038 -9.0E-4 0.0047 -2.018 -0.478 2.496 -0.72 -0.171 0.89 -0.673 -0.159 0.832 10 H 1 0.8282 0.5408 0.1472 -0.5325 0.8411 -0.0945 -0.175 -1.0E-4 0.9846 -0.3566 -0.3544 0.711 -47.855 -47.557 95.411 -17.076 -16.969 34.045 -15.963 -15.863 31.826 11 C 13 0.7922 -0.5881 0.1629 -0.1931 0.0117 0.9811 0.5789 0.8087 0.1043 -0.0044 -0.0028 0.0072 -0.594 -0.37 0.963 -0.212 -0.132 0.344 -0.198 -0.123 0.321 12 C 13 -0.0629 0.3204 0.9452 -0.6268 0.7243 -0.2873 0.7767 0.6105 -0.1552 -0.0059 -0.0052 0.0111 -3.175 -2.774 5.948 -1.133 -0.99 2.123 -1.059 -0.925 1.984 13 H 1 0.9522 -0.3004 0.0544 -0.0688 -0.0375 0.9969 0.2975 0.9531 0.0564 -0.0055 -0.0051 0.0106 -2.949 -2.72 5.669 -1.052 -0.97 2.023 -0.984 -0.907 1.891 14 H 1 -0.2391 -0.335 0.9114 -0.6833 0.7249 0.0872 0.6899 0.6019 0.4022 -0.006 -0.0052 0.0112 -3.209 -2.753 5.962 -1.145 -0.982 2.127 -1.07 -0.918 1.989 15 H 1 -0.0618 0.998 -0.0098 0.9819 0.0626 0.1789 -0.1792 -0.0015 0.9838 -0.2967 -0.2679 0.5646 21.471 19.382 -40.853 7.661 6.916 -14.577 7.162 6.465 -13.627 16 O 17 0.0751 0.9971 0.011 -0.1764 0.0024 0.9843 0.9814 -0.0758 0.1761 -0.017 -0.0108 0.0278 -9.073 -5.777 14.85 -3.237 -2.061 5.299 -3.026 -1.927 4.953 17 H 1 0.9931 0.0295 -0.1139 -0.0294 0.9996 0.0032 0.1139 2.0E-4 0.9935 -0.0382 -0.0203 0.0585 2.763 1.47 -4.233 0.986 0.524 -1.51 0.922 0.49 -1.412 18 O 17 -0.0163 0.9995 -0.0266 0.681 0.0306 0.7316 0.7321 -0.0061 -0.6812 -0.0088 -0.0076 0.0164 -1.176 -1.02 2.196 -0.42 -0.364 0.784 -0.392 -0.34 0.732 19 C 13 0.0625 0.8182 -0.5715 0.7104 0.3657 0.6013 0.701 -0.4436 -0.5584 -0.003 -0.0011 0.0041 -1.574 -0.607 2.181 -0.562 -0.217 0.778 -0.525 -0.203 0.728 20 H 1 -0.0215 0.9995 -0.0251 0.1265 0.0277 0.9916 0.9917 0.0182 -0.127 -0.0018 -0.0012 0.003 -0.964 -0.652 1.617 -0.344 -0.233 0.577 -0.322 -0.218 0.539 21 H 1 1.56548430e+00 5.13700925e-01 9.35388957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 1 1 1 1 6 6 1 1 1 8 1 8 6 1 1 1 -0.001883323 -0.003531820 -0.000224715 -0.000331372 0.002663172 -0.000561450 0.001310958 0.000099268 0.000456524 -0.000347346 -0.002670517 -0.000525263 -0.001779661 0.003525826 -0.000192074 -0.017003949 -0.000561880 -0.006514476 -0.001184833 0.001082439 -0.000254295 -0.000637829 -0.000094752 -0.000289939 -0.000706351 0.000019264 -0.000309910 -0.001132537 -0.001124556 -0.000265607 -0.000501088 0.000581487 -0.000073581 -0.000072450 -0.000087311 -0.000033017 0.000051445 0.000062324 -0.000044542 0.000042367 0.000056996 -0.000011458 0.000044909 0.000065887 0.000016069 0.000310505 -0.000629525 0.000048014 -0.000098885 -0.000022591 -0.000037852 0.028311382 0.000460123 0.000600648 0.010606470 0.000116237 -0.016264471 0.002934629 0.020607904 0.016118658 -0.021985365 -0.000666743 -0.008292586 0.004052322 -0.019951233 0.016655322 0.028311382 0.007287148 (Enter /usr/local/apps/g09/l716.exe) 0.7662 0.7662 0.7663 0.7663 0.7663 0.7663 0.7663 0.7659 0.7662 0.7659 0.7662 0.7673 0.7663 0.7662 0.7662 0.7659 0.7659 0.7658 0.7655 0.7657 0.7661 0.7658 0.7656 0.7655 0.7654 0.7654 0.7654 0.7655 0.7655 0.7656 0.7656 0.7656 0.7656 0.7656 0.7656 0.7656 0.7656 0.7656 open 1 1 1 -499.720652480646 -499.720654628884 -0.000002148238 -499.720654631807 -0.000000002923 -499.720654632014 -0.000000000207 -499.720654632068 -0.000000000055 -499.720654632144 -0.000000000076 -499.720654632148 -0.000000000003 -499.720654632 7 0.6256e-08 2.0104 0.7656 4.945566395335e+02 -2.318023105904e+03 7.463133775443e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 187317 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=302439516. IEnd= 364347 IEndB= 364347 NGot= 2147483648 MDV= 1851684329 LenX= 1851684329 LenY= 1851635488 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7656 (Enter /usr/local/apps/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.918281 -18.915267 -10.049310 -10.048217 -10.046783 -10.002413 -9.999865 -9.998920 -9.997006 -9.995895 -9.994504 -0.974518 -0.969630 -0.775382 -0.707913 -0.676359 -0.666352 -0.627693 -0.575975 -0.541976 -0.513989 -0.476797 -0.455962 -0.428285 -0.415088 -0.412032 -0.394716 -0.393023 -0.373263 -0.359939 -0.355782 -0.338134 -0.329512 -0.318250 -0.314560 -0.297774 -0.278782 -0.273531 -0.228657 -0.204023 -0.111874 -0.030518 0.012169 0.045434 0.070676 0.081223 0.091871 0.098029 0.108026 0.121571 0.124141 0.135570 0.137183 0.144797 0.149953 0.179311 0.204121 0.216128 0.224358 0.248897 0.282034 0.302480 0.306771 0.321384 0.358540 0.368599 0.389739 0.397523 0.421539 0.434051 0.437520 0.443447 0.457477 0.467947 0.481156 0.489399 0.504062 0.508704 0.530492 0.540811 0.560226 0.576970 0.590576 0.594522 0.601491 0.615567 0.624274 0.626153 0.635782 0.640201 0.646470 0.655041 0.659036 0.673885 0.679835 0.686787 0.703707 0.715003 0.725787 0.743758 0.757387 0.785764 0.805224 0.835301 0.874114 0.916854 0.953669 0.981545 0.983112 0.988615 1.052461 1.069980 1.113048 1.124422 1.149944 1.190917 1.206586 1.224181 1.230097 1.244592 1.252903 1.277723 1.282575 1.312513 1.331838 1.340721 1.444493 1.449811 1.458113 1.517588 1.523554 1.527319 1.588082 1.595768 1.624011 1.646268 1.662024 1.672401 1.700114 1.707198 1.718013 1.731322 1.738101 1.739593 1.740688 1.766750 1.776412 1.784618 1.793384 1.813017 1.829198 1.849429 1.869689 1.907828 1.924623 1.931534 1.935635 1.943358 1.966145 2.036951 2.056505 2.064002 2.078016 2.114492 2.118359 2.146131 2.164849 2.181606 2.189356 2.210936 2.220662 2.286809 2.287825 2.297373 2.309799 2.320490 2.393183 2.414376 2.425928 2.471437 2.530983 2.541742 2.587755 2.593566 2.618596 2.642741 2.660975 2.734365 2.745805 2.790691 2.810385 2.831472 2.840323 2.848789 2.875066 2.883372 2.912486 2.924150 2.964653 3.024869 3.036209 3.075384 3.144303 3.229473 3.339162 3.395593 3.435914 3.652457 3.764630 28.770107 28.767982 15.759975 15.759211 15.761713 15.759456 15.764332 15.766238 15.762586 15.764642 15.763900 2.754851 2.777119 1.653638 1.779355 1.699551 1.661013 1.673576 1.771595 1.532778 1.690646 1.410815 1.623534 1.595616 1.582576 1.251240 1.253544 1.112566 1.199676 1.515154 1.347664 1.032609 1.520688 1.616640 1.664112 1.957999 1.632312 1.879931 1.128336 1.739183 1.723346 1.358460 1.689949 1.030407 0.912761 1.048471 1.003193 0.901793 1.646762 1.371632 0.951460 0.896849 1.055903 1.298911 1.029826 1.857756 1.728722 1.876809 1.781452 1.868459 1.428508 1.437337 1.580168 1.724258 1.842686 1.995945 1.999078 1.474843 1.638779 1.999540 1.592762 1.488057 2.326627 1.657653 1.903489 1.931083 2.331204 1.881357 1.829980 2.146240 2.331651 2.061638 2.249893 1.968381 2.715788 2.543617 2.596612 2.068995 2.266473 2.161483 2.342603 2.352019 2.278188 2.349413 2.150524 2.486369 2.090994 2.504048 2.621367 2.797562 2.782313 2.527047 2.703754 2.421413 2.445400 2.571263 3.463013 2.459802 2.751734 3.107928 2.528642 2.352695 2.708285 2.204532 2.769923 2.329765 2.282730 2.665726 2.170080 2.429480 2.388430 2.321960 2.710101 2.771124 2.377921 2.836183 2.467163 2.486424 2.761912 2.186662 3.037152 2.196592 2.568677 3.114791 3.022355 2.962127 3.566051 2.558894 3.016196 2.591092 2.969957 2.954481 3.136001 2.772181 2.966127 2.995090 2.711044 2.995011 2.779900 2.963055 3.235401 2.961594 2.968508 3.220800 3.221847 3.258689 3.216925 3.043510 2.933303 3.518228 3.255975 3.192848 3.443527 3.481971 3.454580 3.802112 3.701322 3.413274 3.433764 3.607423 3.476138 3.579058 3.594304 3.897314 3.416619 3.450218 3.646133 3.589568 4.081251 3.839066 4.160393 3.823575 3.924438 4.405793 4.523820 4.770349 4.456969 4.626229 4.550246 4.509113 4.653862 4.508542 4.453597 4.727307 4.650194 4.518781 4.731827 4.690534 4.629673 4.876745 4.724602 4.937579 4.910277 5.056312 5.350841 5.374448 5.353964 5.548306 5.800222 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.915042 -18.913778 -10.046846 -10.045896 -10.038299 -10.003196 -10.000739 -9.997252 -9.996525 -9.995832 -9.994112 -0.971950 -0.963243 -0.772639 -0.702029 -0.674177 -0.663329 -0.627269 -0.569810 -0.539436 -0.511908 -0.475492 -0.452068 -0.425246 -0.413511 -0.408371 -0.393329 -0.377712 -0.372657 -0.359181 -0.353987 -0.331849 -0.327613 -0.313136 -0.304424 -0.296191 -0.272797 -0.270193 -0.221857 -0.197136 -0.072122 -0.023112 0.031383 0.047449 0.071013 0.082664 0.094114 0.100019 0.109477 0.124693 0.127527 0.136541 0.137767 0.151667 0.154197 0.189154 0.209550 0.223235 0.232858 0.251672 0.284985 0.305726 0.308525 0.327744 0.364203 0.372660 0.395986 0.400384 0.433015 0.438202 0.439240 0.448352 0.460526 0.472248 0.484088 0.493017 0.508808 0.522519 0.534328 0.543522 0.565260 0.583602 0.594375 0.605058 0.606975 0.617761 0.626657 0.637133 0.637715 0.642285 0.648503 0.658316 0.660369 0.676128 0.683716 0.687240 0.707045 0.718192 0.728864 0.747109 0.761106 0.789343 0.807796 0.839583 0.876784 0.919306 0.965143 0.984400 0.985808 0.992889 1.059127 1.072127 1.115185 1.134047 1.152856 1.194759 1.210674 1.225875 1.233771 1.246721 1.257462 1.282966 1.285552 1.314626 1.342078 1.343564 1.450315 1.457311 1.462132 1.518088 1.525704 1.530941 1.599441 1.607935 1.627347 1.653557 1.665151 1.681842 1.703168 1.710904 1.723175 1.736636 1.742232 1.743318 1.748181 1.769842 1.781691 1.786807 1.798936 1.816367 1.838645 1.853187 1.871106 1.910257 1.930858 1.935267 1.940666 1.956597 1.970153 2.052267 2.061849 2.077714 2.088804 2.118610 2.121584 2.148997 2.168602 2.185759 2.194149 2.216128 2.227228 2.290141 2.294220 2.301732 2.311295 2.325249 2.395261 2.420312 2.431894 2.479249 2.536650 2.551754 2.595894 2.599524 2.623094 2.643952 2.666581 2.737398 2.751679 2.792820 2.813404 2.842454 2.847999 2.852649 2.878329 2.891872 2.915399 2.926794 2.977402 3.029999 3.040498 3.080523 3.149608 3.236930 3.347722 3.404166 3.439743 3.657390 3.770911 28.773155 28.769400 15.761574 15.763884 15.770202 15.758730 15.766070 15.767510 15.761423 15.765528 15.763531 2.750204 2.771736 1.649097 1.766450 1.698739 1.638090 1.685308 1.761938 1.541706 1.683174 1.412443 1.616324 1.578342 1.583585 1.224117 1.256557 1.034381 1.202982 1.507257 1.338860 1.027764 1.538793 1.651713 1.686905 1.974458 1.883448 1.692247 1.122198 1.675011 1.604070 1.345613 1.659693 1.015643 0.892955 1.038053 0.942535 0.964004 1.600655 0.975422 1.232838 0.909952 1.028553 0.997267 1.429277 1.646625 1.871888 1.712208 1.954517 1.849876 1.446987 1.389026 1.605624 1.770399 1.809659 2.017504 1.939531 1.483886 1.745434 1.855217 1.632417 1.487195 2.350001 1.665815 1.876526 1.913623 2.385990 1.930946 1.865338 2.138888 2.393208 2.119305 2.268640 1.980483 2.701338 2.528590 2.713353 2.259188 2.022461 2.153912 2.312753 2.390932 2.284256 2.348730 2.153752 2.475432 2.090178 2.523823 2.623835 2.838806 2.772024 2.523725 2.720781 2.439760 2.447466 2.566312 3.473972 2.460058 2.747666 3.122026 2.550662 2.345670 2.745476 2.164498 2.762345 2.323447 2.297796 2.668445 2.172213 2.426880 2.390459 2.321186 2.703369 2.770148 2.444982 2.754049 2.523276 2.436532 2.759075 2.187011 3.037331 2.196119 3.133165 2.563157 2.997002 2.998465 3.557653 2.543162 3.005497 2.595582 2.977013 2.973625 2.947322 2.732167 3.179513 2.983866 2.720096 2.997147 2.788019 2.928365 3.226673 2.988014 2.967094 3.215272 3.136254 3.291089 3.273522 3.049551 2.941304 3.486282 3.329797 3.196138 3.402138 3.472738 3.471121 3.805073 3.713937 3.423811 3.435609 3.603327 3.475499 3.626397 3.548443 3.890179 3.417462 3.450852 3.627867 3.590926 4.114132 3.822924 4.194136 3.815862 4.261637 4.072816 4.521410 4.764944 4.457842 4.627568 4.550757 4.509704 4.652931 4.477619 4.490400 4.724555 4.653213 4.508852 4.727740 4.695137 4.625977 4.879606 4.724208 4.939225 4.911039 5.057195 5.353726 5.374951 5.353820 5.547060 5.800197 4.945566395335D+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H 13 13 13 13 13 13 1 1 1 1 13 13 1 1 1 17 1 17 13 1 1 1 -0.02701 0.03781 -0.05012 0.04255 -0.02811 0.04328 0.00099 -0.00313 -0.00343 0.00097 0.12296 -0.03193 0.01339 0.00008 0.01185 0.04862 -0.00144 0.02267 -0.00202 0.00107 -0.00014 0.00106 -30.36480 42.50181 -56.34829 47.83352 -31.59813 48.65891 4.42001 -13.98361 -15.34717 4.34585 138.23344 -35.89507 59.83968 0.35507 52.98234 -29.47023 -6.43469 -13.73958 -2.27200 4.77891 -0.63233 4.74556 -10.83491 15.16570 -20.10647 17.06819 -11.27500 17.36271 1.57717 -4.98970 -5.47625 1.55071 49.32513 -12.80825 21.35228 0.12670 18.90542 -10.51571 -2.29606 -4.90262 -0.81071 1.70523 -0.22563 1.69333 -10.12861 14.17708 -18.79577 15.95555 -10.54000 16.23086 1.47436 -4.66443 -5.11926 1.44962 46.10971 -11.97331 19.96037 0.11844 17.67301 -9.83021 -2.14638 -4.58303 -0.75786 1.59407 -0.21092 1.58295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.041824 -0.096270 0.050312 -0.111488 0.040374 -0.116261 0.004020 -0.002870 -0.008914 0.003575 -0.361759 -0.001156 0.001980 -0.004825 0.002601 -0.262675 0.027244 -0.124793 0.002940 0.001273 0.003011 0.001327 0.029073 -0.085296 0.024619 -0.099258 0.030293 -0.107568 -0.000402 0.006275 0.011584 0.000048 -0.312362 0.004284 0.003645 0.009194 0.000424 -0.251702 -0.016294 -0.106671 0.000487 0.000493 -0.001527 -0.000256 -0.070897 0.181566 -0.074932 0.210746 -0.070666 0.223829 -0.003617 -0.003406 -0.002670 -0.003623 0.674120 -0.003129 -0.005625 -0.004369 -0.003025 0.514377 -0.010950 0.231464 -0.003427 -0.001766 -0.001484 -0.001071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.001741 0.002640 0.000838 0.000264 0.002913 0.001976 -0.001870 -0.007349 0.005395 0.002245 0.001471 0.005013 0.007947 0.003128 0.006798 0.008920 0.000704 -0.005229 -0.003389 -0.002290 -0.001077 -0.001873 0.001217 -0.003854 0.001701 -0.005109 0.002225 -0.003737 -0.000301 -0.001573 0.001209 0.000590 -0.012676 0.001032 -0.001419 0.000809 0.004577 -0.015420 0.000792 -0.004446 -0.000678 0.000557 -0.000201 -0.001429 0.023131 -0.061895 0.022813 -0.071833 0.023222 -0.076068 0.000725 0.002126 0.003466 0.000870 -0.224363 0.001639 -0.001646 0.003307 0.004474 -0.176754 -0.001112 -0.079139 0.000857 -0.000453 -0.000018 0.001138 -0.0133 -0.2152 0.9765 0.1783 0.9604 0.214 0.9839 -0.1769 -0.0256 -0.076 0.0339 0.0421 -10.2 4.55 5.65 -3.64 1.623 2.016 -3.402 1.518 1.885 1 C 13 -0.4473 0.8748 0.1863 0.8943 0.4339 0.1094 -0.0149 -0.2155 0.9764 -0.0998 -0.0955 0.1953 -13.396 -12.81 26.206 -4.78 -4.571 9.351 -4.468 -4.273 8.741 2 C 13 -0.0114 -0.2131 0.977 -0.0567 0.9756 0.2121 0.9983 0.053 0.0232 -0.0799 0.0295 0.0504 -10.726 3.963 6.763 -3.827 1.414 2.413 -3.578 1.322 2.256 3 C 13 0.2206 0.9518 0.2132 0.9753 -0.2186 -0.0333 -0.0149 -0.2152 0.9765 -0.1153 -0.1114 0.2267 -15.47 -14.945 30.415 -5.52 -5.333 10.853 -5.16 -4.985 10.145 4 C 13 -0.0134 -0.2135 0.9768 -0.4457 0.8758 0.1853 0.8951 0.4329 0.1069 -0.0758 0.0337 0.042 -10.168 4.525 5.642 -3.628 1.615 2.013 -3.392 1.51 1.882 5 C 13 -0.1394 0.9677 0.2099 0.9902 0.1338 0.0408 -0.0114 -0.2136 0.9769 -0.1244 -0.1161 0.2405 -16.687 -15.586 32.273 -5.954 -5.561 11.516 -5.566 -5.199 10.765 6 C 13 -0.0145 -0.2178 0.9759 0.3547 0.9114 0.2087 0.9349 -0.3491 -0.064 -0.0038 -0.001 0.0047 -2.014 -0.514 2.528 -0.719 -0.184 0.902 -0.672 -0.172 0.843 7 H 1 0.8769 0.4687 0.1069 -0.0068 -0.2102 0.9776 -0.4807 0.858 0.1811 -0.007 -0.0039 0.0108 -3.729 -2.055 5.784 -1.331 -0.733 2.064 -1.244 -0.686 1.929 8 H 1 0.9715 -0.2322 -0.0488 -0.0044 -0.2229 0.9748 0.2372 0.9468 0.2176 -0.0103 -0.0035 0.0137 -5.476 -1.851 7.327 -1.954 -0.66 2.614 -1.827 -0.617 2.444 9 H 1 -0.0136 -0.212 0.9772 -0.4562 0.8709 0.1826 0.8898 0.4434 0.1085 -0.0038 -9.0E-4 0.0048 -2.038 -0.505 2.543 -0.727 -0.18 0.907 -0.68 -0.168 0.848 10 H 1 0.8198 0.5576 0.1307 -0.5726 0.8026 0.1671 -0.0117 -0.2118 0.9772 -0.3628 -0.3601 0.7229 -48.681 -48.325 97.006 -17.371 -17.244 34.614 -16.238 -16.119 32.358 11 C 13 0.8633 -0.4998 -0.0708 -0.0288 -0.1888 0.9816 0.5039 0.8453 0.1774 -0.0041 -0.0035 0.0076 -0.556 -0.466 1.022 -0.198 -0.166 0.365 -0.185 -0.156 0.341 12 C 13 0.0386 0.1384 0.9896 0.7473 -0.6615 0.0634 0.6634 0.7371 -0.1289 -0.0059 -0.0052 0.0111 -3.154 -2.761 5.915 -1.125 -0.985 2.11 -1.052 -0.921 1.973 13 H 1 0.957 -0.1472 -0.2501 0.2059 -0.2629 0.9426 0.2045 0.9535 0.2213 -0.0055 -0.0051 0.0106 -2.944 -2.729 5.673 -1.051 -0.974 2.024 -0.982 -0.91 1.892 14 H 1 0.0425 -0.5949 0.8027 0.7248 -0.5345 -0.4346 0.6876 0.6003 0.4085 -0.0061 -0.0052 0.0113 -3.254 -2.751 6.005 -1.161 -0.982 2.143 -1.085 -0.918 2.003 15 H 1 -0.1862 0.9604 0.2071 0.9823 0.1775 0.0599 -0.0208 -0.2146 0.9765 -0.2915 -0.262 0.5535 21.096 18.958 -40.054 7.527 6.765 -14.292 7.037 6.324 -13.361 16 O 17 -0.0193 0.98 0.198 -0.0168 -0.1983 0.98 0.9997 0.0156 0.0203 -0.0165 -0.0107 0.0273 -8.821 -5.73 14.551 -3.148 -2.044 5.192 -2.942 -1.911 4.854 17 H 1 0.7228 0.6733 0.156 -0.691 0.7068 0.1511 -0.0086 -0.217 0.9761 -0.1306 -0.1185 0.2491 9.452 8.573 -18.024 3.373 3.059 -6.432 3.153 2.86 -6.012 18 O 17 -0.0085 -0.2117 0.9773 0.5863 0.7907 0.1764 0.81 -0.5745 -0.1174 -0.0036 -0.0018 0.0054 -0.484 -0.246 0.73 -0.173 -0.088 0.261 -0.161 -0.082 0.244 19 C 13 -0.127 0.0667 0.9897 0.6411 0.7669 0.0306 0.7569 -0.6383 0.1401 -0.0019 -0.0014 0.0033 -0.996 -0.768 1.765 -0.356 -0.274 0.63 -0.332 -0.256 0.589 20 H 1 0.2227 0.9527 0.2067 -0.0067 -0.2105 0.9776 0.9749 -0.2191 -0.0405 -0.0018 -0.0015 0.0033 -0.951 -0.789 1.74 -0.339 -0.282 0.621 -0.317 -0.263 0.58 21 H 1 PT47979.800S 2025-02-11T16:03:38.000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.113755 0.232868 -0.135951 0.213740 -0.109083 0.249162 0.003614 -0.010715 -0.009949 0.003489 0.572164 -0.058826 0.032405 0.000692 0.030645 0.094251 -0.002416 -0.000106 0.006029 -0.000084 0.001858 -0.000032 1.00000 -10.00241 -9.99986 -9.99892 -9.99701 -9.99589 -9.99450 -0.97452 -0.96963 -0.77538 -0.70791 -0.67636 -0.66635 -0.62769 -0.57598 -0.54198 -0.51399 -0.47680 -0.45596 -0.42829 -0.41509 -0.41203 -0.39472 -0.39302 -0.37326 -0.35994 -0.35578 -0.33813 -0.32951 -0.31825 -0.31456 -0.29777 -0.27878 -0.27353 -0.22866 -0.20402 -0.11187 -0.03052 0.01217 0.04543 0.07068 0.08122 0.09187 0.09803 0.10803 0.12157 0.12414 0.13557 0.13718 0.14480 0.14995 0.17931 0.20412 0.21613 0.22436 0.24890 0.28203 0.30248 0.30677 0.32138 0.35854 0.36860 0.38974 0.39752 0.42154 0.43405 0.43752 0.44345 0.45748 0.46795 0.48116 0.48940 0.50406 0.50870 0.53049 0.54081 0.56023 0.57697 0.59058 0.59452 0.60149 0.61557 0.62427 0.62615 0.63578 0.64020 0.64647 0.65504 0.65904 0.67388 0.67983 0.68679 0.70371 0.71500 0.72579 0.74376 0.75739 0.78576 0.80522 0.83530 0.87411 0.91685 0.95367 0.98155 0.98311 0.98862 1.05246 1.06998 1.11305 1.12442 1.14994 1.19092 1.20659 1.22418 1.23010 1.24459 1.25290 1.27772 1.28258 1.31251 1.33184 1.34072 1.44449 1.44981 1.45811 1.51759 1.52355 1.52732 1.58808 1.59577 1.62401 1.64627 1.66202 1.67240 1.70011 1.70720 1.71801 1.73132 1.73810 1.73959 1.74069 1.76675 1.77641 1.78462 1.79338 1.81302 1.82920 1.84943 1.86969 1.90783 1.92462 1.93153 1.93564 1.94336 1.96615 2.03695 2.05651 2.06400 2.07802 2.11449 2.11836 2.14613 2.16485 2.18161 2.18936 2.21094 2.22066 2.28681 2.28783 2.29737 2.30980 2.32049 2.39318 2.41438 2.42593 2.47144 2.53098 2.54174 2.58776 2.59357 2.61860 2.64274 2.66098 2.73437 2.74580 2.79069 2.81038 2.83147 2.84032 2.84879 2.87507 2.88337 2.91249 2.92415 2.96465 3.02487 3.03621 3.07538 3.14430 3.22947 3.33916 3.39559 3.43591 3.65246 3.76463 -18.91504 -18.91378 -10.04685 -10.04590 -10.03830 -10.00320 -10.00074 -9.99725 -9.99652 -9.99583 -9.99411 -0.97195 -0.96324 -0.77264 -0.70203 -0.67418 -0.66333 -0.62727 -0.56981 -0.53944 -0.51191 -0.47549 -0.45207 -0.42525 -0.41351 -0.40837 -0.39333 -0.37771 -0.37266 -0.35918 -0.35399 -0.33185 -0.32761 -0.31314 -0.30442 -0.29619 -0.27280 -0.27019 -0.22186 -0.19714 -0.07212 -0.02311 0.03138 0.04745 0.07101 0.08266 0.09411 0.10002 0.10948 0.12469 0.12753 0.13654 0.13777 0.15167 0.15420 0.18915 0.20955 0.22324 0.23286 0.25167 0.28499 0.30573 0.30852 0.32774 0.36420 0.37266 0.39599 0.40038 0.43301 0.43820 0.43924 0.44835 0.46053 0.47225 0.48409 0.49302 0.50881 0.52252 0.53433 0.54352 0.56526 0.58360 0.59438 0.60506 0.60697 0.61776 0.62666 0.63713 0.63771 0.64228 0.64850 0.65832 0.66037 0.67613 0.68372 0.68724 0.70704 0.71819 0.72886 0.74711 0.76111 0.78934 0.80780 0.83958 0.87678 0.91931 0.96514 0.98440 0.98581 0.99289 1.05913 1.07213 1.11519 1.13405 1.15286 1.19476 1.21067 1.22587 1.23377 1.24672 1.25746 1.28297 1.28555 1.31463 1.34208 1.34356 1.45032 1.45731 1.46213 1.51809 1.52570 1.53094 1.59944 1.60794 1.62735 1.65356 1.66515 1.68184 1.70317 1.71090 1.72317 1.73664 1.74223 1.74332 1.74818 1.76984 1.78169 1.78681 1.79894 1.81637 1.83865 1.85319 1.87111 1.91026 1.93086 1.93527 1.94067 1.95660 1.97015 2.05227 2.06185 2.07771 2.08880 2.11861 2.12158 2.14900 2.16860 2.18576 2.19415 2.21613 2.22723 2.29014 2.29422 2.30173 2.31130 2.32525 2.39526 2.42031 2.43189 2.47925 2.53665 2.55175 2.59589 2.59952 2.62309 2.64395 2.66658 2.73740 2.75168 2.79282 2.81340 2.84245 2.84800 2.85265 2.87833 2.89187 2.91540 2.92679 2.97740 3.03000 3.04050 3.08052 3.14961 3.23693 3.34772 3.40417 3.43974 3.65739 3.77091 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.051547 -0.064175 0.029868 -0.084530 -0.116134 0.197328 0.005057 0.004706 0.010344 0.013479 -0.070909 0.051175 0.048393 0.043134 0.045993 -0.219268 0.209066 -0.338770 0.144772 0.045082 0.052012 0.044923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 C C C C C C C C O O C -0.046490 -0.059469 0.029868 -0.074186 -0.102655 0.197328 -0.070909 0.188695 -0.010202 -0.338770 0.286789 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.104223 0.208951 -0.147849 0.231082 -0.105767 0.210380 0.003209 -0.009681 -0.010809 0.003249 0.582533 -0.060140 0.034149 0.000780 0.030186 0.090840 -0.002340 0.040886 -0.003728 0.004290 -0.000337 0.004342 1.00000 7.34572318e-01 1.18347918e+00 2.73913101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8671 3.0081 0.6962 3.6082 -64.1711 -73.6075 -65.3945 -26.5455 -0.8566 6.6553 3.5532 -5.8831 2.3299 -26.5455 -0.8566 6.6553 1113.8081 381.2574 -439.8665 526.0774 317.2509 -99.6001 463.6886 142.6492 -163.8913 -58.3300 -16600.9036 -1845.9440 -2047.9802 -3982.5686 2037.7989 -2723.8174 809.8724 3054.9418 825.8106 -4448.4003 -3861.8723 -705.0693 668.6195 1163.7290 -1033.7028 0 -499.7206546 0.765598 0. 0.750182 6.256E-9 2.625E-6 2.6417529,-4.3739724,1.7322195,-19.7358968,-0.6368318,4.948028 C01 [X(C9H11O2)] 0.7345723 1.1834792 0.2739131 0.000000490 -0.000001551 0.000000120 0.000001946 0.000001516 0.000001990 -0.000004531 0.000001003 0.000000350 0.000002199 0.000000379 -0.000000392 -0.000002194 -0.000000271 -0.000002098 0.000000369 -0.000001133 -0.000001011 0.000001855 -0.000001148 0.000000963 0.000001265 -0.000000182 0.000003372 -0.000000086 0.000001215 -0.000001238 -0.000001162 -0.000000877 -0.000003488 0.000005046 -0.000003915 0.000002784 0.000002809 -0.000000384 0.000002630 -0.000001786 0.000001939 0.000002550 -0.000003060 0.000002955 0.000001431 -0.000003965 0.000004955 0.000003527 -0.000001395 0.000000801 0.000007406 0.000001523 0.000002732 0.000003896 0.000001045 0.000000809 -0.000003463 0.000000019 -0.000003670 -0.000004250 0.000000987 -0.000002528 -0.000004920 0.000000081 -0.000002056 -0.000004830 -0.000001455 -0.000000588 -0.000005330 140.0951 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;19;16;18;7;8;9;10;13;14;15;17;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-7.83,-3.2961,1.8637;-6.4519,-3.1307,1.9195;-5.8564,-1.8526,2.2089;-6.7637,-.7661,2.4327;-8.1498,-.9354,2.3768;-8.7036,-2.2044,2.0921;-8.2665,-4.2765,1.642;-5.7986,-3.9893,1.7393;-6.3737,.2325,2.6552;-8.7969,-.0719,2.5567;-4.4413,-1.7078,2.2638;-3.6675,-.4584,2.5374;-3.0399,-.178,1.6657;-4.3206,.3955,2.7705;-2.9774,-.6023,3.3942;-3.7095,-2.8453,2.0212;-2.7583,-2.6275,2.0873;-10.0416,-2.4746,2.0166;-10.9653,-1.4108,2.2485;-10.8458,-.5982,1.5067;-11.9683,-1.852,2.1424;-10.8569,-.9937,3.268; Gaussian 09 GINC-HCN136 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 UTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSTPSS/SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;19;16;18;7;8;9;10;13;14;15;17;20;21;22/rA:22nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-7.83,-3.2961,1.8637;-6.4519,-3.1307,1.9195;-5.8564,-1.8526,2.2089;-6.7637,-.7661,2.4327;-8.1498,-.9354,2.3768;-8.7036,-2.2045,2.0921;-8.2665,-4.2765,1.642;-5.7986,-3.9893,1.7393;-6.3737,.2325,2.6552;-8.7969,-.0719,2.5567;-4.4413,-1.7078,2.2638;-3.6675,-.4584,2.5374;-3.0399,-.178,1.6657;-4.3206,.3955,2.7705;-2.9774,-.6023,3.3942;-3.7095,-2.8453,2.0212;-2.7583,-2.6275,2.0873;-10.0416,-2.4746,2.0166;-10.9653,-1.4108,2.2485;-10.8458,-.5982,1.5067;-11.9683,-1.852,2.1424;-10.8569,-.9937,3.268; opt freq Redundant internal coordinates taken from checkpoint file: 0 2 C C C C C C H H H H C C H H H O H O C H H H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7.8299508588 -6.4519023402 -5.856443224 -6.7637457445 -8.1498131701 -8.70360344 -8.2664612918 -5.7985780933 -6.3736761623 -8.7969324424 -4.4413019557 -3.6675411052 -3.0398944296 -4.320640011 -2.9774121381 -3.7095454089 -2.7582950881 -10.0415839301 -10.9653352343 -10.8457936379 -11.9682704718 -10.8569467322 -3.2961069803 -3.1307041202 -1.8526089062 -0.7660903965 -0.9353510106 -2.2044499363 -4.2765246727 -3.9893406977 0.2324850454 -0.0718992684 -1.7078445083 -0.4583862849 -0.1780370807 0.3955050214 -0.6023026701 -2.845343031 -2.6275373487 -2.4746343392 -1.4108138164 -0.5981865021 -1.8520394777 -0.9936613488 1.8636997125 1.9194692847 2.2089390565 2.4326578386 2.3767594458 2.0921102291 1.6420303331 1.7393137025 2.6551515961 2.5567375301 2.2637595542 2.5373832095 1.6656547067 2.7705485112 3.3941738489 2.0211718611 2.0872918799 2.0166351122 2.2485434568 1.506725837 2.1424393242 3.2679900195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 16 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 0 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 19 19 19 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 22 1.3891 1.4167 1.0959 1.4394 1.0939 1.4331 1.4236 1.3975 1.0949 1.4136 1.0939 1.3671 1.4949 1.3741 1.1102 1.1 1.1095 0.9781 1.4279 1.1068 1.1008 1.1068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 19 19 19 19 19 19 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 22 21 22 22 120.9006 120.6522 118.4473 121.615 119.5014 118.8835 116.2752 120.6152 123.1096 121.9962 119.8435 118.1603 120.3542 118.9822 120.6637 118.8586 116.254 124.8874 127.3422 116.0012 116.6516 111.0988 112.3518 110.7859 107.8233 106.7058 107.8361 108.7619 118.4872 111.6106 105.9702 111.5334 109.153 109.2712 109.2119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 5 3 3 3 16 16 16 3 12 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 11 11 11 11 11 11 11 11 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 12 12 12 12 12 12 16 16 19 19 19 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 19 13 14 15 13 14 15 17 17 20 21 22 -0.0284 -179.9984 -179.9943 0.0357 0.13 -179.8708 -179.9034 0.0958 -0.1075 179.8599 179.8626 -0.1699 0.1472 -179.8539 -179.8194 0.1796 179.4117 0.2532 -0.6232 -179.7816 -0.0506 179.9315 179.9504 -0.0675 -0.0907 179.9101 179.9275 -0.0716 179.5449 -0.4559 -117.2053 3.6841 124.3688 61.9484 -177.1622 -56.4775 -179.8586 0.89 61.534 -179.7524 -61.0096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00038 0.00517 0.00582 0.00793 0.01147 0.01566 0.01707 0.01803 0.01950 0.02057 0.02225 0.02331 0.02563 0.02617 0.02866 0.05309 0.05592 0.08338 0.08545 0.10302 0.10873 0.11131 0.11710 0.12038 0.12772 0.13129 0.13964 0.15970 0.16222 0.17715 0.18392 0.18575 0.18843 0.19060 0.20923 0.22484 0.25138 0.27728 0.30984 0.31402 0.31598 0.32200 0.32300 0.33086 0.33855 0.34031 0.34454 0.35042 0.35306 0.35576 0.35874 0.35935 0.38803 0.39415 0.41959 0.42506 0.46662 0.47642 0.48308 0.51206 Angle between quadratic step and forces= 74.63 degrees. 1 2 0.00013012 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.62494 2.67725 2.07087 2.72008 2.06711 2.70816 2.69018 2.64086 2.06907 2.67135 2.06725 2.58339 2.82495 2.59672 2.09789 2.07873 2.09673 1.84835 2.69828 2.09150 2.08026 2.09157 2.11011 2.10578 2.06729 2.12258 2.08569 2.07491 2.02939 2.10513 2.14867 2.12924 2.09166 2.06229 2.10058 2.07663 2.10598 2.07447 2.02902 2.17970 2.22254 2.02460 2.03595 1.93904 1.96091 1.93358 1.88187 1.86237 1.88210 1.89825 2.06799 1.94797 1.84953 1.94662 1.90508 1.90714 1.90611 -0.00050 -3.14157 -3.14149 0.00062 0.00227 -3.13934 -3.13991 0.00167 -0.00188 3.13915 3.13920 -0.00297 0.00257 -3.13904 -3.13844 0.00313 3.13132 0.00442 -0.01088 -3.13778 -0.00088 3.14040 3.14073 -0.00118 -0.00158 3.14002 3.14033 -0.00125 3.13365 -0.00796 -2.04562 0.06430 2.17064 1.08120 -3.09206 -0.98572 -3.13913 0.01553 1.07397 -3.13727 -1.06482 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00011 -0.00014 -0.00013 -0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00019 -0.00023 -0.00024 -0.00016 -0.00020 -0.00021 -0.00037 -0.00039 0.00004 0.00004 0.00004 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00011 -0.00014 -0.00013 -0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00019 -0.00023 -0.00024 -0.00016 -0.00020 -0.00021 -0.00037 -0.00039 0.00004 0.00004 0.00004 2.62494 2.67725 2.07087 2.72008 2.06711 2.70816 2.69019 2.64086 2.06907 2.67135 2.06725 2.58339 2.82495 2.59671 2.09789 2.07873 2.09672 1.84835 2.69828 2.09150 2.08026 2.09157 2.11011 2.10578 2.06730 2.12258 2.08569 2.07491 2.02939 2.10514 2.14866 2.12923 2.09166 2.06229 2.10058 2.07663 2.10598 2.07448 2.02902 2.17969 2.22251 2.02462 2.03598 1.93903 1.96089 1.93361 1.88185 1.86239 1.88208 1.89825 2.06799 1.94797 1.84954 1.94663 1.90508 1.90714 1.90610 -0.00051 -3.14157 -3.14150 0.00063 0.00228 -3.13933 -3.13989 0.00168 -0.00187 3.13914 3.13919 -0.00299 0.00257 -3.13905 -3.13842 0.00314 3.13121 0.00428 -0.01100 -3.13794 -0.00089 3.14039 3.14074 -0.00118 -0.00159 3.14002 3.14033 -0.00125 3.13359 -0.00802 -2.04581 0.06406 2.17041 1.08104 -3.09227 -0.98593 -3.13949 0.01514 1.07401 -3.13723 -1.06478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000693 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.556537e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 19 19 19 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 22 1.3891 1.4167 1.0959 1.4394 1.0939 1.4331 1.4236 1.3975 1.0949 1.4136 1.0939 1.3671 1.4949 1.3741 1.1102 1.1 1.1095 0.9781 1.4279 1.1068 1.1008 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 18 18 18 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 19 19 19 19 19 19 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 22 21 22 22 120.9006 120.6522 118.4473 121.615 119.5014 118.8835 116.2752 120.6152 123.1096 121.9962 119.8435 118.1603 120.3542 118.9822 120.6637 118.8586 116.254 124.8874 127.3422 116.0012 116.6516 111.0988 112.3518 110.7859 107.8233 106.7058 107.8361 108.7619 118.4872 111.6106 105.9702 111.5334 109.153 109.2712 109.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 5 3 3 3 16 16 16 3 12 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 11 11 11 11 11 11 11 11 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 12 12 12 12 12 12 16 16 19 19 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 19 13 14 15 13 14 15 17 17 20 21 -0.0284 -179.9984 -179.9943 0.0357 0.13 -179.8708 -179.9034 0.0958 -0.1075 179.8599 179.8626 -0.1699 0.1472 -179.8539 -179.8194 0.1796 179.4117 0.2532 -0.6232 -179.7816 -0.0506 179.9315 179.9504 -0.0675 -0.0907 179.9101 179.9275 -0.0716 179.5449 -0.4559 -117.2053 3.6841 124.3688 61.9484 -177.1622 -56.4775 -179.8586 0.89 61.534 -179.7524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.389059 0.000000 2.469334 1.439407 0.000000 2.803835 2.439674 1.433098 0.000000 2.436947 2.812755 2.475696 1.397482 0.000000 1.416741 2.440883 2.871195 2.438831 1.413620 0.000000 1.095855 2.163909 3.464815 3.899538 3.422992 2.164985 0.000000 2.150005 1.093867 2.188497 3.435348 3.906597 3.427750 2.486440 0.000000 3.898473 3.443601 2.194140 1.094902 2.143830 3.418220 4.994018 4.358131 0.000000 3.436695 3.906605 3.455194 2.152010 1.093940 2.184573 4.335547 5.000466 2.444280 0.000000 3.763717 2.487082 1.423582 2.511807 3.789798 4.294566 4.649356 2.706006 2.766250 4.661938 0.000000 5.082535 3.908423 2.615918 3.113219 4.510439 5.348732 6.043997 4.200699 2.795414 5.143968 1.494899 0.000000 5.718935 4.519343 3.321490 3.847229 5.214448 6.030407 6.641924 4.705507 3.501676 5.826558 2.159163 1.110156 0.000000 5.173552 4.207228 2.779948 2.726213 4.072937 5.141052 6.218595 4.740740 2.062729 4.505705 2.166904 1.100016 1.786071 0.000000 5.757262 4.543088 3.355126 3.909944 5.282025 6.086995 6.674126 4.708457 3.574582 5.903342 2.154770 1.109540 1.780922 1.785718 0.000000 4.147979 2.759039 2.372751 3.717627 4.846699 5.035513 4.791400 2.398381 4.119775 5.818963 1.374125 2.442499 2.772967 3.382026 2.729905 0.000000 5.120417 3.731498 3.195909 4.430338 5.658246 5.960345 5.766915 3.349465 4.644693 6.573949 1.926003 2.394687 2.501425 3.470814 2.420233 0.978104 0.000000 2.364218 3.650436 4.235481 3.719734 2.465336 1.367073 2.556990 4.513795 4.603232 2.759348 5.657932 6.705584 7.377073 6.444787 7.436784 6.342882 7.285236 0.000000 3.678732 4.841218 5.128112 4.254753 2.858263 2.402033 3.982973 5.796852 4.893781 2.567031 6.530809 7.365348 8.041897 6.905596 8.110060 7.399734 8.298309 1.427870 0.000000 4.062205 5.088250 5.192331 4.189112 2.852884 2.740755 4.494601 6.085097 4.691346 2.361638 6.543849 7.253214 7.818814 6.720290 8.091595 7.499360 8.358406 2.104238 1.106773 0.000000 4.391892 5.667011 6.112189 5.324527 3.933934 3.284018 4.453305 6.541840 5.992295 3.660318 7.529327 8.426171 9.096456 7.995763 9.163199 8.319128 9.242731 2.028687 1.100826 1.798953 0.000000 4.054133 5.078373 5.183089 4.183762 2.850660 2.735981 4.486820 6.074376 4.688147 2.366260 6.532919 7.246231 8.021161 6.700786 7.890257 7.487899 8.345763 2.103328 1.106813 1.805153 1.799644 0.000000 3.2099935 0.5471050 0.4702571 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. NBasis= 209 RedAO= T NBF= 209 NBsUse= 209 1.00D-06 NBFU= 209 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1393 NPtTot= 177478 NUsed= 187528 NTot= 187560 NSgBfM= 219 219 219 219 219 NAtAll= 22 22. 1 open 1 1 1 -499.720654632146 -499.720654632 1 0.4319e-08 2.0104 0.7656 4.945566414457e+02 -2.318023105125e+03 7.463133748534e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 187317 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=302439516. IEnd= 364347 IEndB= 364347 NGot= 2147483648 MDV= 1851684329 LenX= 1851684329 LenY= 1851635488 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7656 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 22. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483368. G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 2147483424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=296326953. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.98D-14 1.45D-09 XBig12= 1.02D+03 2.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.98D-14 1.45D-09 XBig12= 2.67D+02 3.77D+00. 66 vectors produced by pass 2 Test12= 1.98D-14 1.45D-09 XBig12= 2.38D+00 2.42D-01. 66 vectors produced by pass 3 Test12= 1.98D-14 1.45D-09 XBig12= 1.84D-02 1.79D-02. 66 vectors produced by pass 4 Test12= 1.98D-14 1.45D-09 XBig12= 7.84D-05 7.95D-04. 65 vectors produced by pass 5 Test12= 1.98D-14 1.45D-09 XBig12= 2.13D-07 4.18D-05. 28 vectors produced by pass 6 Test12= 1.98D-14 1.45D-09 XBig12= 4.22D-10 1.72D-06. 4 vectors produced by pass 7 Test12= 1.98D-14 1.45D-09 XBig12= 1.10D-12 6.88D-08. 2 vectors produced by pass 8 Test12= 1.98D-14 1.45D-09 XBig12= 4.19D-15 4.96D-09. Inverted reduced A of dimension 429 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.918282 -18.915267 -10.049310 -10.048217 -10.046783 -10.002413 -9.999865 -9.998919 -9.997006 -9.995894 -9.994504 -0.974518 -0.969630 -0.775382 -0.707913 -0.676359 -0.666352 -0.627693 -0.575975 -0.541976 -0.513989 -0.476797 -0.455962 -0.428285 -0.415088 -0.412032 -0.394716 -0.393023 -0.373263 -0.359939 -0.355782 -0.338134 -0.329512 -0.318250 -0.314560 -0.297774 -0.278781 -0.273531 -0.228657 -0.204023 -0.111874 -0.030518 0.012169 0.045434 0.070676 0.081223 0.091871 0.098029 0.108026 0.121571 0.124141 0.135570 0.137183 0.144797 0.149953 0.179311 0.204121 0.216128 0.224358 0.248897 0.282034 0.302480 0.306771 0.321384 0.358540 0.368599 0.389739 0.397523 0.421539 0.434051 0.437520 0.443447 0.457477 0.467947 0.481156 0.489399 0.504062 0.508704 0.530492 0.540811 0.560226 0.576970 0.590576 0.594522 0.601491 0.615567 0.624274 0.626153 0.635782 0.640201 0.646470 0.655041 0.659036 0.673885 0.679835 0.686787 0.703708 0.715003 0.725787 0.743759 0.757387 0.785764 0.805224 0.835301 0.874114 0.916854 0.953669 0.981545 0.983112 0.988615 1.052461 1.069980 1.113048 1.124422 1.149944 1.190917 1.206586 1.224181 1.230098 1.244592 1.252903 1.277723 1.282575 1.312513 1.331838 1.340721 1.444493 1.449811 1.458113 1.517588 1.523554 1.527319 1.588082 1.595768 1.624011 1.646268 1.662024 1.672401 1.700114 1.707198 1.718013 1.731322 1.738101 1.739593 1.740688 1.766750 1.776412 1.784618 1.793384 1.813017 1.829198 1.849429 1.869689 1.907828 1.924623 1.931534 1.935635 1.943358 1.966145 2.036951 2.056505 2.064002 2.078016 2.114493 2.118359 2.146131 2.164849 2.181606 2.189356 2.210936 2.220662 2.286809 2.287825 2.297373 2.309799 2.320490 2.393183 2.414376 2.425928 2.471437 2.530983 2.541742 2.587755 2.593566 2.618596 2.642741 2.660975 2.734365 2.745805 2.790691 2.810385 2.831472 2.840323 2.848789 2.875066 2.883372 2.912486 2.924150 2.964653 3.024869 3.036209 3.075384 3.144303 3.229473 3.339162 3.395593 3.435914 3.652457 3.764630 28.770107 28.767982 15.759975 15.759211 15.761713 15.759456 15.764332 15.766238 15.762587 15.764642 15.763900 2.754851 2.777119 1.653638 1.779355 1.699551 1.661013 1.673576 1.771596 1.532777 1.690646 1.410815 1.623534 1.595616 1.582575 1.251240 1.253544 1.112567 1.199676 1.515154 1.347664 1.032609 1.520689 1.616641 1.664113 1.957997 1.632312 1.879930 1.128336 1.739183 1.723345 1.358460 1.689948 1.030407 0.912761 1.048471 1.003193 0.901793 1.646762 1.371631 0.951460 0.896849 1.055903 1.298913 1.029827 1.857756 1.728722 1.876809 1.781452 1.868458 1.428508 1.437337 1.580169 1.724257 1.842686 1.995945 1.999078 1.474843 1.638779 1.999539 1.592762 1.488056 2.326627 1.657653 1.903489 1.931083 2.331204 1.881357 1.829980 2.146240 2.331651 2.061639 2.249894 1.968380 2.715788 2.543617 2.596611 2.068995 2.266473 2.161482 2.342603 2.352018 2.278188 2.349413 2.150524 2.486369 2.090994 2.504048 2.621368 2.797562 2.782313 2.527048 2.703755 2.421413 2.445400 2.571263 3.463013 2.459802 2.751734 3.107928 2.528642 2.352695 2.708285 2.204531 2.769923 2.329765 2.282730 2.665726 2.170080 2.429480 2.388430 2.321960 2.710100 2.771124 2.377921 2.836183 2.467162 2.486426 2.761912 2.186662 3.037152 2.196592 2.568677 3.114791 3.022356 2.962126 3.566050 2.558894 3.016196 2.591092 2.969957 2.954481 3.136002 2.772181 2.966127 2.995090 2.711043 2.995011 2.779901 2.963055 3.235401 2.961594 2.968508 3.220800 3.221847 3.258688 3.216926 3.043510 2.933303 3.518228 3.255975 3.192848 3.443527 3.481972 3.454579 3.802112 3.701322 3.413274 3.433764 3.607422 3.476138 3.579061 3.594302 3.897314 3.416619 3.450218 3.646133 3.589568 4.081251 3.839066 4.160393 3.823575 3.924439 4.405793 4.523820 4.770349 4.456969 4.626229 4.550246 4.509113 4.653862 4.508542 4.453597 4.727307 4.650194 4.518781 4.731827 4.690534 4.629673 4.876745 4.724602 4.937579 4.910277 5.056312 5.350841 5.374448 5.353964 5.548306 5.800222 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.915042 -18.913778 -10.046847 -10.045896 -10.038299 -10.003196 -10.000739 -9.997252 -9.996524 -9.995832 -9.994111 -0.971950 -0.963243 -0.772639 -0.702029 -0.674177 -0.663329 -0.627269 -0.569810 -0.539436 -0.511908 -0.475492 -0.452068 -0.425246 -0.413511 -0.408371 -0.393329 -0.377712 -0.372657 -0.359181 -0.353987 -0.331849 -0.327613 -0.313136 -0.304424 -0.296191 -0.272797 -0.270193 -0.221857 -0.197136 -0.072122 -0.023112 0.031383 0.047449 0.071013 0.082664 0.094114 0.100019 0.109477 0.124693 0.127527 0.136541 0.137767 0.151667 0.154197 0.189154 0.209550 0.223235 0.232858 0.251672 0.284985 0.305726 0.308525 0.327745 0.364203 0.372660 0.395986 0.400384 0.433015 0.438202 0.439240 0.448352 0.460526 0.472248 0.484088 0.493017 0.508808 0.522519 0.534328 0.543522 0.565260 0.583602 0.594375 0.605058 0.606975 0.617761 0.626657 0.637133 0.637715 0.642285 0.648503 0.658316 0.660369 0.676128 0.683716 0.687240 0.707045 0.718192 0.728864 0.747109 0.761106 0.789343 0.807796 0.839583 0.876784 0.919306 0.965143 0.984400 0.985808 0.992889 1.059127 1.072127 1.115185 1.134047 1.152856 1.194759 1.210674 1.225875 1.233771 1.246721 1.257462 1.282966 1.285552 1.314626 1.342078 1.343564 1.450315 1.457311 1.462132 1.518088 1.525704 1.530941 1.599441 1.607935 1.627347 1.653557 1.665151 1.681842 1.703168 1.710904 1.723175 1.736636 1.742232 1.743318 1.748181 1.769842 1.781691 1.786807 1.798936 1.816367 1.838645 1.853187 1.871106 1.910257 1.930858 1.935267 1.940666 1.956597 1.970153 2.052267 2.061849 2.077714 2.088804 2.118610 2.121584 2.148997 2.168602 2.185759 2.194149 2.216128 2.227229 2.290141 2.294220 2.301733 2.311295 2.325250 2.395261 2.420312 2.431894 2.479249 2.536650 2.551754 2.595894 2.599524 2.623094 2.643951 2.666581 2.737398 2.751679 2.792820 2.813404 2.842453 2.847999 2.852649 2.878329 2.891872 2.915399 2.926794 2.977402 3.029999 3.040498 3.080523 3.149608 3.236930 3.347722 3.404165 3.439743 3.657391 3.770911 28.773155 28.769400 15.761574 15.763884 15.770202 15.758730 15.766070 15.767510 15.761423 15.765528 15.763532 2.750204 2.771736 1.649097 1.766450 1.698739 1.638090 1.685308 1.761938 1.541706 1.683175 1.412442 1.616324 1.578343 1.583585 1.224117 1.256556 1.034381 1.202982 1.507257 1.338860 1.027765 1.538794 1.651714 1.686906 1.974457 1.883447 1.692246 1.122198 1.675010 1.604069 1.345613 1.659693 1.015643 0.892955 1.038054 0.942535 0.964003 1.600654 0.975422 1.232836 0.909952 1.028553 0.997267 1.429279 1.646626 1.871887 1.712209 1.954517 1.849875 1.446986 1.389026 1.605624 1.770399 1.809659 2.017503 1.939531 1.483886 1.745434 1.855216 1.632417 1.487195 2.350001 1.665815 1.876525 1.913623 2.385990 1.930946 1.865338 2.138888 2.393207 2.119305 2.268639 1.980483 2.701338 2.528590 2.713353 2.259189 2.022461 2.153912 2.312753 2.390932 2.284257 2.348730 2.153751 2.475432 2.090178 2.523823 2.623835 2.838806 2.772024 2.523726 2.720782 2.439760 2.447466 2.566313 3.473971 2.460059 2.747666 3.122026 2.550662 2.345670 2.745476 2.164498 2.762345 2.323447 2.297796 2.668445 2.172213 2.426880 2.390459 2.321186 2.703369 2.770148 2.444984 2.754047 2.523276 2.436532 2.759075 2.187011 3.037331 2.196119 3.133166 2.563157 2.997002 2.998465 3.557653 2.543162 3.005497 2.595582 2.977013 2.973625 2.947322 2.732167 3.179513 2.983866 2.720096 2.997147 2.788020 2.928365 3.226673 2.988014 2.967094 3.215272 3.136253 3.291090 3.273522 3.049551 2.941304 3.486282 3.329797 3.196138 3.402138 3.472739 3.471120 3.805073 3.713937 3.423811 3.435609 3.603327 3.475499 3.626397 3.548443 3.890179 3.417462 3.450852 3.627867 3.590926 4.114132 3.822924 4.194136 3.815862 4.261638 4.072815 4.521410 4.764944 4.457842 4.627568 4.550757 4.509704 4.652931 4.477619 4.490399 4.724555 4.653213 4.508852 4.727739 4.695137 4.625977 4.879606 4.724208 4.939225 4.911039 5.057195 5.353726 5.374951 5.353820 5.547060 5.800197 4.945566414457D+02 268.236 6.424 152.299 3.723 16.006 82.625 358.942 8.882 198.936 5.508 23.213 98.100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H 13 13 13 13 13 13 1 1 1 1 13 13 1 1 1 17 1 17 13 1 1 1 -0.02701 0.03781 -0.05012 0.04255 -0.02811 0.04328 0.00099 -0.00313 -0.00343 0.00097 0.12296 -0.03193 0.01339 0.00008 0.01185 0.04862 -0.00144 0.02267 -0.00202 0.00107 -0.00014 0.00106 -30.36477 42.50178 -56.34827 47.83351 -31.59811 48.65888 4.42000 -13.98360 -15.34716 4.34585 138.23342 -35.89506 59.83983 0.35508 52.98219 -29.47024 -6.43470 -13.73958 -2.27200 4.77890 -0.63233 4.74556 -10.83491 15.16569 -20.10646 17.06818 -11.27499 17.36270 1.57717 -4.98970 -5.47625 1.55071 49.32512 -12.80825 21.35234 0.12670 18.90536 -10.51571 -2.29606 -4.90262 -0.81071 1.70523 -0.22563 1.69333 -10.12860 14.17707 -18.79576 15.95554 -10.53999 16.23086 1.47435 -4.66443 -5.11926 1.44962 46.10971 -11.97330 19.96042 0.11844 17.67296 -9.83021 -2.14638 -4.58303 -0.75786 1.59407 -0.21092 1.58295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.041824 -0.096269 0.050312 -0.111488 0.040374 -0.116261 0.004020 -0.002870 -0.008914 0.003575 -0.361759 -0.001156 0.001980 -0.004825 0.002601 -0.262675 0.027244 -0.124793 0.002940 0.001273 0.003011 0.001327 0.029073 -0.085296 0.024619 -0.099258 0.030292 -0.107568 -0.000402 0.006275 0.011584 0.000048 -0.312362 0.004284 0.003645 0.009194 0.000424 -0.251702 -0.016294 -0.106671 0.000487 0.000493 -0.001527 -0.000256 -0.070897 0.181566 -0.074932 0.210746 -0.070666 0.223829 -0.003617 -0.003406 -0.002670 -0.003623 0.674121 -0.003129 -0.005625 -0.004369 -0.003025 0.514377 -0.010950 0.231464 -0.003427 -0.001766 -0.001484 -0.001071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.001741 0.002640 0.000838 0.000264 0.002913 0.001976 -0.001870 -0.007349 0.005395 0.002245 0.001471 0.005013 0.007947 0.003128 0.006798 0.008920 0.000704 -0.005229 -0.003389 -0.002290 -0.001077 -0.001873 0.001217 -0.003854 0.001701 -0.005109 0.002225 -0.003737 -0.000301 -0.001573 0.001209 0.000590 -0.012676 0.001032 -0.001419 0.000809 0.004577 -0.015420 0.000792 -0.004446 -0.000678 0.000557 -0.000201 -0.001429 0.023131 -0.061895 0.022813 -0.071833 0.023222 -0.076068 0.000725 0.002126 0.003466 0.000870 -0.224363 0.001639 -0.001646 0.003307 0.004474 -0.176754 -0.001112 -0.079139 0.000857 -0.000453 -0.000018 0.001138 -0.0133 -0.2152 0.9765 0.1783 0.9604 0.214 0.9839 -0.1769 -0.0256 -0.076 0.0339 0.0421 -10.2 4.55 5.65 -3.64 1.623 2.016 -3.402 1.518 1.885 1 C 13 -0.4473 0.8748 0.1863 0.8943 0.4339 0.1094 -0.0149 -0.2155 0.9764 -0.0998 -0.0955 0.1953 -13.396 -12.81 26.206 -4.78 -4.571 9.351 -4.468 -4.273 8.741 2 C 13 -0.0114 -0.2131 0.977 -0.0567 0.9756 0.2121 0.9983 0.053 0.0232 -0.0799 0.0295 0.0504 -10.726 3.963 6.763 -3.827 1.414 2.413 -3.578 1.322 2.256 3 C 13 0.2206 0.9518 0.2132 0.9753 -0.2186 -0.0333 -0.0149 -0.2152 0.9765 -0.1153 -0.1114 0.2267 -15.47 -14.945 30.415 -5.52 -5.333 10.853 -5.16 -4.985 10.145 4 C 13 -0.0134 -0.2135 0.9768 -0.4457 0.8758 0.1853 0.8951 0.4329 0.1069 -0.0758 0.0337 0.042 -10.168 4.525 5.642 -3.628 1.615 2.013 -3.392 1.51 1.882 5 C 13 -0.1394 0.9677 0.2099 0.9902 0.1338 0.0408 -0.0114 -0.2136 0.9769 -0.1244 -0.1161 0.2405 -16.687 -15.586 32.273 -5.954 -5.561 11.516 -5.566 -5.199 10.765 6 C 13 -0.0145 -0.2178 0.9759 0.3547 0.9114 0.2087 0.9349 -0.3491 -0.064 -0.0038 -0.001 0.0047 -2.014 -0.514 2.528 -0.719 -0.184 0.902 -0.672 -0.172 0.843 7 H 1 0.8769 0.4687 0.1069 -0.0068 -0.2102 0.9776 -0.4807 0.858 0.1811 -0.007 -0.0039 0.0108 -3.729 -2.055 5.784 -1.331 -0.733 2.064 -1.244 -0.686 1.929 8 H 1 0.9715 -0.2322 -0.0488 -0.0044 -0.2229 0.9748 0.2372 0.9468 0.2176 -0.0103 -0.0035 0.0137 -5.476 -1.851 7.327 -1.954 -0.66 2.614 -1.827 -0.617 2.444 9 H 1 -0.0136 -0.212 0.9772 -0.4562 0.8709 0.1826 0.8898 0.4434 0.1085 -0.0038 -9.0E-4 0.0048 -2.038 -0.505 2.543 -0.727 -0.18 0.907 -0.68 -0.168 0.848 10 H 1 0.8198 0.5576 0.1307 -0.5726 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-8.821 -5.73 14.551 -3.148 -2.044 5.192 -2.942 -1.911 4.854 17 H 1 0.7228 0.6733 0.156 -0.691 0.7068 0.1511 -0.0086 -0.217 0.9761 -0.1306 -0.1185 0.2491 9.452 8.573 -18.024 3.373 3.059 -6.432 3.153 2.86 -6.012 18 O 17 -0.0085 -0.2117 0.9773 0.5863 0.7907 0.1764 0.81 -0.5745 -0.1174 -0.0036 -0.0018 0.0054 -0.484 -0.246 0.73 -0.173 -0.088 0.261 -0.161 -0.082 0.244 19 C 13 -0.127 0.0667 0.9897 0.6411 0.7669 0.0306 0.7569 -0.6383 0.1401 -0.0019 -0.0014 0.0033 -0.996 -0.768 1.765 -0.356 -0.274 0.63 -0.332 -0.256 0.589 20 H 1 0.2227 0.9527 0.2067 -0.0067 -0.2105 0.9776 0.9749 -0.2191 -0.0405 -0.0018 -0.0015 0.0033 -0.951 -0.789 1.74 -0.339 -0.282 0.621 -0.317 -0.263 0.58 21 H 1 (Enter /usr/local/apps/g09/l716.exe) PT4413.800S 2025-02-11T16:05:00.000 -10.00241 -9.99986 -9.99892 -9.99701 -9.99589 -9.99450 -0.97452 -0.96963 -0.77538 -0.70791 -0.67636 -0.66635 -0.62769 -0.57598 -0.54198 -0.51399 -0.47680 -0.45596 -0.42829 -0.41509 -0.41203 -0.39472 -0.39302 -0.37326 -0.35994 -0.35578 -0.33813 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2.81340 2.84245 2.84800 2.85265 2.87833 2.89187 2.91540 2.92679 2.97740 3.03000 3.04050 3.08052 3.14961 3.23693 3.34772 3.40417 3.43974 3.65739 3.77091 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.051547 -0.064174 0.029869 -0.084529 -0.116134 0.197328 0.005057 0.004706 0.010344 0.013479 -0.070909 0.051175 0.048393 0.043134 0.045993 -0.219269 0.209066 -0.338770 0.144771 0.045082 0.052012 0.044923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 C C C C C C C C O O C -0.046490 -0.059468 0.029869 -0.074186 -0.102655 0.197328 -0.070909 0.188695 -0.010203 -0.338770 0.286789 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H H C C H H H O H O C H H H -0.104223 0.208951 -0.147849 0.231082 -0.105767 0.210380 0.003209 -0.009681 -0.010809 0.003249 0.582533 -0.060140 0.034150 0.000780 0.030186 0.090840 -0.002340 0.040886 -0.003728 0.004290 -0.000337 0.004342 1.00000 7.34572219e-01 1.18348016e+00 2.73914026e-01 2.68236273e+02 6.42433765e+00 1.52299204e+02 3.72270223e+00 1.60056890e+01 8.26249196e+01 -6.0065 -0.0007 0.0004 0.0007 10.2083 23.4762 68.1550 86.1764 95.1479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.7755 84.6073 94.1597 149.1106 161.2611 234.3822 253.7304 290.0022 318.1203 329.7080 393.9328 421.7474 446.2466 458.9053 508.9587 527.0686 625.3040 665.5265 708.0708 787.6160 793.1782 814.4304 928.8666 952.8742 959.2806 980.7477 1001.4142 1027.9281 1046.7698 1101.6842 1154.8623 1166.2424 1189.1840 1203.4502 1254.3757 1265.4681 1304.2295 1347.2762 1382.9623 1421.5666 1431.5819 1439.1658 1452.7284 1460.8911 1465.5755 1482.6638 1531.1573 1540.3374 1607.8355 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3837.77571 0.9992 -0.03811 -0.01227 0.03461 0.97627 -0.21376 0.02013 0.21316 0.97681 asymmetric 1 0.15406 0.02626 0.02257 3.20999 0.54711 0.47026 465223.3 96.07 121.73 135.47 214.54 232.02 337.22 365.06 417.25 457.70 474.38 566.78 606.80 642.05 660.26 732.28 758.33 899.67 957.54 1018.75 1133.20 1141.21 1171.78 1336.43 1370.97 1380.19 1411.08 1440.81 1478.96 1506.07 1585.08 1661.59 1677.96 1710.97 1731.49 1804.76 1820.72 1876.49 1938.43 1989.77 2045.31 2059.72 2070.64 2090.15 2101.89 2108.63 2133.22 2202.99 2216.20 2313.31 4257.03 4285.78 4326.30 4396.83 4488.97 4490.13 4528.82 4536.32 4563.67 4566.15 5262.92 0.177194 0.188464 0.189408 0.139681 -499.543460 -499.532191 -499.531247 -499.580974 118.263 42.274 104.659 0.000 0.000 1.377 0.889 2.981 40.948 0.889 2.981 30.344 116.485 36.312 31.990 1 0.598 1.970 4.246 2 0.601 1.960 3.781 3 0.603 1.953 3.572 4 0.618 1.904 2.684 5 0.622 1.890 2.535 6 0.654 1.788 1.845 7 0.665 1.756 1.705 8 0.686 1.692 1.474 9 0.705 1.639 1.320 10 0.713 1.616 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0.147644e+01 0.169215 0.389631 7 0.141629e+01 0.151151 0.348038 8 0.132755e+01 0.123050 0.283333 9 0.127457e+01 0.105365 0.242612 10 0.125582e+01 0.098928 0.227790 11 0.117567e+01 0.070285 0.161837 12 0.115029e+01 0.060806 0.140012 13 0.113133e+01 0.053589 0.123393 14 0.112259e+01 0.050222 0.115641 15 0.109382e+01 0.038945 0.089675 16 0.108530e+01 0.035549 0.081854 0.200000e+01 0.301030 0.693147 0.729874e+08 7.863248 18.105798 0.955023e+06 5.980014 13.769490 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8671 3.0081 0.6962 3.6083 -64.1712 -73.6075 -65.3945 -26.5455 -0.8566 6.6553 3.5532 -5.8831 2.3299 -26.5455 -0.8566 6.6553 1113.8086 381.2575 -439.8665 526.0775 317.2511 -99.6001 463.6886 142.6492 -163.8913 -58.3300 -16600.9103 -1845.9442 -2047.9801 -3982.5704 2037.7994 -2723.8178 809.8725 3054.9416 825.8105 -4448.4010 -3861.8719 -705.0693 668.6196 1163.7292 -1033.7028 0 -499.7206546 0.765598 0. 0.750182 4.319E-9 2.619E-6 0.1771942 0.1884637 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