Gaussian 09 GINC-HCN036 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 20 20 (5D, 7F) SVP RTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINTPOP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 128.0844 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.309,-2.6725,.4374;-1.9435,-2.7387,.7875;-1.0897,-1.6533,.575;-1.5812,-.4625,-.0047;-2.9436,-.379,-.3574;-3.7883,-1.4785,-.1276;-1.5559,-3.6554,1.2442;-.0313,-1.704,.8527;-3.3566,.5323,-.7986;-4.8481,-1.3954,-.3988;-4.2187,-3.8676,.6269;-4.168,-4.5164,-.275;-5.2708,-3.5199,.7071;-3.8176,-4.5965,1.787;-4.2655,-5.4629,1.7472;-.674,.5412,-.176;-1.119,1.7736,-.7473;-.2313,2.4225,-.7943;-1.5179,1.627,-1.7688;-1.8909,2.2555,-.1181; g09 Output=metoxialcoholbenc_0_1.log nproc=56 MEM=16GB Chk=xmetoxialcoholbenc_0_1 #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 12 12 12 12 12 12 1 1 1 1 12 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4112 1.4052 1.5139 1.3972 1.0951 1.4127 1.0954 1.4098 1.3638 1.4054 1.0935 1.0971 1.1122 1.1109 1.4276 0.9761 1.4294 1.1006 1.1063 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 118.0141 120.8863 121.074 121.137 119.0294 119.8295 120.3056 121.0601 118.6343 119.2629 116.1353 124.6012 119.5771 121.0186 119.4016 121.6993 119.555 118.7457 109.3654 109.3296 109.6303 106.5203 110.3872 111.543 106.925 118.5323 105.9189 111.5304 111.4359 109.2402 109.2839 109.3444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 20 -0.2593 179.001 177.9196 -2.82 0.6884 -179.3156 -177.487 2.509 -87.1282 156.5954 34.03 90.9947 -25.2817 -147.8471 -0.296 179.6384 -179.5505 0.3839 0.4343 -179.8575 -179.5017 0.2066 -0.0164 179.3852 -179.6982 -0.2966 -179.4433 0.2475 -0.5556 179.4483 -179.9671 0.0369 -165.7896 -45.2498 72.9701 -179.7026 -60.9585 61.5519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 0.10000e-02 0.10000e-05 F 20 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= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Berny optimization. local minimum Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00582 0.01303 0.01327 0.01409 0.01946 0.01978 0.01988 0.01998 0.02019 0.02023 0.02024 0.02060 0.02171 0.06248 0.07448 0.09984 0.10604 0.11358 0.13949 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.21999 0.22000 0.22961 0.23996 0.24986 0.25000 0.25000 0.30958 0.32372 0.32503 0.32991 0.32992 0.33618 0.34008 0.34197 0.34235 0.34417 0.40577 0.40703 0.41076 0.41341 0.43913 0.44015 0.44627 0.45663 0.52144 0.52194 Linear search 1 2 0.00024797 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66678 2.65549 2.86093 2.64037 2.06936 2.66961 2.06998 2.66415 2.57714 2.65578 2.06633 2.07316 2.10169 2.09933 2.69771 1.84461 2.70117 2.07980 2.09067 2.09066 2.05973 2.10986 2.11314 2.11424 2.07746 2.09142 2.09973 2.11290 2.07056 2.08153 2.02694 2.17470 2.08701 2.11217 2.08395 2.12405 2.08663 2.07250 1.90879 1.90816 1.91341 1.85913 1.92662 1.94679 1.86619 2.06878 1.84863 1.94657 1.94492 1.90660 1.90736 1.90842 -0.00453 3.12416 3.10528 -0.04922 0.01201 -3.12965 -3.09773 0.04379 -1.52067 2.73311 0.59394 1.58816 -0.44125 -2.58042 -0.00517 3.13528 -3.13375 0.00670 0.00758 -3.13911 -3.13289 0.00361 -0.00029 3.13086 -3.13633 -0.00518 -3.13188 0.00432 -0.00970 3.13196 -3.14102 0.00064 -2.89357 -0.78976 1.27357 -3.13640 -1.06393 1.07428 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00010 0.00001 -0.00028 -0.00018 0.00008 -0.00004 0.00027 0.00015 -0.00001 0.00003 -0.00003 -0.00020 -0.00016 -0.00023 0.00003 0.00012 -0.00007 0.00001 0.00005 0.00010 -0.00004 0.00002 -0.00006 0.00003 -0.00012 -0.00003 -0.00007 -0.00001 -0.00001 0.00011 -0.00010 0.00003 -0.00021 -0.00023 -0.00024 0.00022 0.00021 0.00022 0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00010 0.00001 -0.00028 -0.00018 0.00008 -0.00004 0.00027 0.00015 -0.00001 0.00003 -0.00003 -0.00020 -0.00016 -0.00023 0.00003 0.00012 -0.00007 0.00001 0.00005 0.00010 -0.00004 0.00002 -0.00006 0.00003 -0.00012 -0.00003 -0.00007 -0.00001 -0.00001 0.00011 -0.00010 0.00003 -0.00021 -0.00023 -0.00024 0.00022 0.00021 0.00022 2.66683 2.65547 2.86096 2.64035 2.06936 2.66962 2.06999 2.66412 2.57712 2.65579 2.06633 2.07316 2.10170 2.09932 2.69771 1.84461 2.70114 2.07980 2.09067 2.09066 2.05972 2.10987 2.11315 2.11423 2.07751 2.09137 2.09973 2.11290 2.07055 2.08154 2.02694 2.17469 2.08700 2.11218 2.08396 2.12407 2.08661 2.07250 1.90875 1.90814 1.91347 1.85912 1.92659 1.94683 1.86614 2.06872 1.84864 1.94658 1.94492 1.90658 1.90736 1.90843 -0.00462 3.12416 3.10500 -0.04940 0.01210 -3.12969 -3.09746 0.04394 -1.52068 2.73314 0.59390 1.58795 -0.44141 -2.58064 -0.00513 3.13540 -3.13382 0.00671 0.00763 -3.13901 -3.13293 0.00362 -0.00034 3.13089 -3.13644 -0.00520 -3.13195 0.00431 -0.00971 3.13208 -3.14111 0.00067 -2.89378 -0.78999 1.27333 -3.13618 -1.06372 1.07451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001001 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.269806e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4112 1.4052 1.5139 1.3972 1.0951 1.4127 1.0954 1.4098 1.3638 1.4054 1.0935 1.0971 1.1122 1.1109 1.4276 0.9761 1.4294 1.1006 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 118.0141 120.8863 121.074 121.137 119.0294 119.8295 120.3056 121.0601 118.6343 119.2629 116.1353 124.6012 119.5771 121.0186 119.4016 121.6993 119.555 118.7457 109.3654 109.3296 109.6303 106.5203 110.3872 111.543 106.925 118.5323 105.9189 111.5304 111.4359 109.2402 109.2839 109.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 -0.2593 179.001 177.9196 -2.82 0.6884 -179.3156 -177.487 2.509 -87.1282 156.5954 34.03 90.9947 -25.2817 -147.8471 -0.296 179.6384 -179.5505 0.3839 0.4343 -179.8575 -179.5017 0.2066 -0.0164 179.3852 -179.6982 -0.2966 -179.4433 0.2475 -0.5556 179.4483 -179.9671 0.0369 -165.7896 -45.2498 72.9701 -179.7026 -60.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.309,-2.6725,.4374;-1.9435,-2.7387,.7875;-1.0897,-1.6533,.575;-1.5812,-.4625,-.0047;-2.9436,-.379,-.3574;-3.7883,-1.4785,-.1276;-1.5559,-3.6554,1.2442;-.0313,-1.704,.8527;-3.3566,.5322,-.7986;-4.8481,-1.3954,-.3988;-4.2187,-3.8677,.6269;-4.168,-4.5164,-.275;-5.2708,-3.5199,.7071;-3.8176,-4.5965,1.787;-4.2655,-5.4629,1.7472;-.674,.5412,-.176;-1.119,1.7736,-.7473;-.2313,2.4225,-.7943;-1.5179,1.627,-1.7687;-1.8909,2.2555,-.1181; 0.000000 1.411197 0.000000 2.445988 1.397226 0.000000 2.839831 2.437215 1.412697 0.000000 2.454626 2.807007 2.435234 1.409810 0.000000 1.405227 2.414327 2.794064 2.432812 1.405377 0.000000 2.165734 1.095056 2.161836 3.428571 3.902023 3.406561 0.000000 3.442905 2.175180 1.095389 2.163035 3.420772 3.889347 2.507115 0.000000 3.435155 3.900252 3.435497 2.184488 1.093453 2.163228 4.995231 4.334240 0.000000 2.167734 3.412983 3.891058 3.420232 2.159076 1.097069 4.318073 4.986271 2.469806 0.000000 1.513939 2.544983 3.833649 4.353220 3.842576 2.542203 2.741680 4.718784 4.704729 2.749612 0.000000 2.155357 3.039321 4.289028 4.816505 4.315565 3.065152 3.142035 5.127708 5.140192 3.196702 1.112167 0.000000 2.153959 3.418689 4.580732 4.844319 4.051435 2.657446 3.755944 5.547150 4.727714 2.432175 1.110915 1.781489 0.000000 2.404599 2.821846 4.192025 5.030107 4.811414 3.659074 2.509147 4.855516 5.762136 4.010844 1.427566 2.093094 2.106363 0.000000 3.227549 3.705933 5.096356 5.939596 5.658871 4.429277 3.295761 5.732194 6.576419 4.635698 1.949901 2.234867 2.422305 0.976128 0.000000 4.200867 3.646645 2.356448 1.363762 2.455809 3.712202 4.517353 2.551934 2.753967 4.606844 5.713846 6.147968 6.197035 6.335011 7.255853 0.000000 5.095799 4.836991 3.673306 2.401094 2.848694 4.252668 5.799239 3.979561 2.559423 4.906106 6.581838 7.005986 6.882880 7.367756 8.275887 1.429396 0.000000 6.078480 5.663198 4.384526 3.281600 3.923783 5.321117 6.546061 4.447538 3.652513 6.003931 7.581913 7.994728 7.934920 8.294065 9.214866 2.029145 1.100585 0.000000 5.153676 5.076902 4.054256 2.735283 2.837007 4.182328 6.081373 4.491934 2.349570 4.701207 6.574544 6.855337 6.834071 7.527556 8.377222 2.104250 1.106333 1.799371 0.000000 5.157955 5.075930 4.049839 2.737942 2.847128 4.188405 6.075106 4.480891 2.362448 4.706653 6.592943 7.146242 6.742414 7.368302 8.288071 2.103094 1.106331 1.799857 1.805218 0.000000 4.3105232 0.6613384 0.5835053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.309,-2.6725,.4374;-1.9435,-2.7387,.7875;-1.0897,-1.6533,.575;-1.5812,-.4625,-.0047;-2.9436,-.379,-.3574;-3.7883,-1.4785,-.1276;-1.5559,-3.6554,1.2442;-.0313,-1.704,.8527;-3.3566,.5322,-.7986;-4.8481,-1.3954,-.3988;-4.2187,-3.8677,.6269;-4.168,-4.5164,-.275;-5.2708,-3.5199,.7071;-3.8176,-4.5965,1.787;-4.2655,-5.4629,1.7472;-.674,.5412,-.176;-1.119,1.7736,-.7473;-.2313,2.4225,-.7943;-1.5179,1.627,-1.7687;-1.8909,2.2555,-.1181; 0.000000 1.411197 0.000000 2.445988 1.397226 0.000000 2.839831 2.437215 1.412697 0.000000 2.454626 2.807007 2.435234 1.409810 0.000000 1.405227 2.414327 2.794064 2.432812 1.405377 0.000000 2.165734 1.095056 2.161836 3.428571 3.902023 3.406561 0.000000 3.442905 2.175180 1.095389 2.163035 3.420772 3.889347 2.507115 0.000000 3.435155 3.900252 3.435497 2.184488 1.093453 2.163228 4.995231 4.334240 0.000000 2.167734 3.412983 3.891058 3.420232 2.159076 1.097069 4.318073 4.986271 2.469806 0.000000 1.513939 2.544983 3.833649 4.353220 3.842576 2.542203 2.741680 4.718784 4.704729 2.749612 0.000000 2.155357 3.039321 4.289028 4.816505 4.315565 3.065152 3.142035 5.127708 5.140192 3.196702 1.112167 0.000000 2.153959 3.418689 4.580732 4.844319 4.051435 2.657446 3.755944 5.547150 4.727714 2.432175 1.110915 1.781489 0.000000 2.404599 2.821846 4.192025 5.030107 4.811414 3.659074 2.509147 4.855516 5.762136 4.010844 1.427566 2.093094 2.106363 0.000000 3.227549 3.705933 5.096356 5.939596 5.658871 4.429277 3.295761 5.732194 6.576419 4.635698 1.949901 2.234867 2.422305 0.976128 0.000000 4.200867 3.646645 2.356448 1.363762 2.455809 3.712202 4.517353 2.551934 2.753967 4.606844 5.713846 6.147968 6.197035 6.335011 7.255853 0.000000 5.095799 4.836991 3.673306 2.401094 2.848694 4.252668 5.799239 3.979561 2.559423 4.906106 6.581838 7.005986 6.882880 7.367756 8.275887 1.429396 0.000000 6.078480 5.663198 4.384526 3.281600 3.923783 5.321117 6.546061 4.447538 3.652513 6.003931 7.581913 7.994728 7.934920 8.294065 9.214866 2.029145 1.100585 0.000000 5.153676 5.076902 4.054256 2.735283 2.837007 4.182328 6.081373 4.491934 2.349570 4.701207 6.574544 6.855337 6.834071 7.527556 8.377222 2.104250 1.106333 1.799371 0.000000 5.157955 5.075930 4.049839 2.737942 2.847128 4.188405 6.075106 4.480891 2.362448 4.706653 6.592943 7.146242 6.742414 7.368302 8.288071 2.103094 1.106331 1.799857 1.805218 0.000000 4.3105232 0.6613384 0.5835053 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1265 NPtTot= 161118 NUsed= 170246 NTot= 170278 NSgBfM= 199 199 199 199 199 NAtAll= 20 20. 1 Closed 1 1 1 -460.908802121091 -460.966520349284 -0.057718228193 -461.041445139599 -0.074924790315 -461.049469135410 -0.008023995812 -461.052159940076 -0.002690804666 -461.052420664168 -0.000260724091 -461.052432372261 -0.000011708094 -461.052432609811 -0.000000237550 -461.052432659676 -0.000000049865 -461.052432661564 -0.000000001888 -461.052432662415 -0.000000000850 -461.052432662420 -0.000000000005 -461.052432662 12 0.8299e-08 2.0102 4.563793824195e+02 -2.073215467989e+03 6.560735326503e+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. 170053 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=208276438. IEnd= 320639 IEndB= 320639 NGot= 2147483648 MDV= 1945204772 LenX= 1945204772 LenY= 1945164331 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. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.916882 -18.880959 -10.055469 -10.047836 -10.042971 -10.001712 -9.999335 -9.998731 -9.997108 -9.997089 -0.976972 -0.926133 -0.777920 -0.696618 -0.677183 -0.641589 -0.588017 -0.551305 -0.515763 -0.477921 -0.458024 -0.427226 -0.415239 -0.412154 -0.393588 -0.388726 -0.372817 -0.356931 -0.334767 -0.329226 -0.309484 -0.286237 -0.277616 -0.276114 -0.226826 -0.220099 -0.186902 -0.031999 -0.019341 0.054514 0.067721 0.080193 0.091249 0.105407 0.110709 0.120676 0.126279 0.135483 0.144638 0.146543 0.163543 0.196535 0.217252 0.226463 0.268346 0.284891 0.293340 0.313716 0.337227 0.387942 0.397039 0.410179 0.421512 0.439255 0.441659 0.453873 0.458666 0.467918 0.488362 0.502396 0.515001 0.530294 0.567770 0.572701 0.593097 0.601854 0.607627 0.611305 0.619533 0.623701 0.638647 0.642818 0.652648 0.654314 0.663652 0.678453 0.692290 0.705147 0.707930 0.725448 0.730976 0.765499 0.806839 0.814204 0.844275 0.903021 0.957374 0.974336 0.985012 1.006669 1.035702 1.073931 1.105078 1.156668 1.191182 1.199882 1.213303 1.229532 1.250018 1.258676 1.268394 1.296108 1.297183 1.402000 1.445036 1.453495 1.473152 1.512504 1.518639 1.530290 1.586383 1.625068 1.650886 1.668335 1.685941 1.693994 1.708437 1.720108 1.733451 1.735460 1.742509 1.764058 1.774183 1.778891 1.799414 1.818274 1.849916 1.858746 1.870405 1.892460 1.915971 1.931397 1.961848 1.969139 2.005327 2.043593 2.067591 2.101432 2.106090 2.138027 2.143981 2.170578 2.184104 2.220920 2.229272 2.295043 2.297690 2.311777 2.315155 2.321294 2.369095 2.410085 2.441248 2.502007 2.576375 2.591994 2.601909 2.625152 2.644784 2.715148 2.727516 2.792044 2.811854 2.833676 2.840904 2.850555 2.867779 2.915012 2.930349 2.972570 3.036047 3.039343 3.064406 3.125835 3.193345 3.275875 3.363330 3.433637 3.654236 3.742415 28.768589 28.777291 15.761971 15.761661 15.763046 15.765919 15.766199 15.763818 15.762963 15.766043 2.751176 2.724119 1.656320 1.791559 1.708984 1.712269 1.825436 1.485853 1.593605 1.447842 1.561290 1.402932 1.548762 1.254280 1.273569 1.283097 1.263056 1.426571 1.161684 1.683913 1.589276 1.960674 1.818688 1.670434 1.125458 2.162072 1.649270 1.354979 1.574409 1.019448 0.972197 0.978318 0.872523 1.618221 1.315770 1.296856 1.013431 0.893741 1.225526 0.984172 1.236129 1.727290 2.082281 2.180387 1.521699 1.338413 1.410088 1.940790 1.825512 2.145258 1.508373 1.650962 1.807834 1.580872 1.803910 1.878657 1.939069 2.011500 1.818955 2.159723 1.890111 1.921203 2.366750 2.149032 2.200568 2.168618 2.554448 2.327997 2.182596 2.691433 2.330760 2.278316 2.192970 2.253876 2.274300 2.482429 2.243613 2.319260 2.628752 2.550957 2.601575 2.836168 2.768730 2.542614 2.352412 2.544185 2.563891 2.911741 3.122981 2.982282 2.989811 2.347318 2.752160 2.591724 2.406338 2.318774 2.452521 2.171600 2.411113 2.519616 2.399162 2.538867 2.648406 2.972399 2.618359 2.668655 2.492544 2.438602 2.283771 2.929333 3.157652 3.231624 3.068049 2.932639 2.867229 2.643424 2.790636 2.780670 2.916151 2.788375 3.128047 2.865236 2.908162 2.921659 2.917218 2.931218 3.044172 3.146971 2.971665 3.170462 3.174839 3.108674 3.083290 3.134664 3.392759 3.279524 3.195482 3.273973 3.430092 3.498810 3.658736 3.527654 3.894530 3.474479 3.577997 3.546008 3.786600 3.609031 3.497953 3.490782 3.534798 3.658186 4.068935 3.902559 4.174083 4.365351 4.312106 4.466304 4.710321 4.573925 4.627518 4.512536 4.663253 4.589417 4.451231 4.681275 4.593263 4.634961 4.627498 4.737403 4.723232 4.708239 4.906023 4.857889 4.970579 5.169973 5.376984 5.355671 5.550258 5.754899 4.563793824195D+02 (Enter /usr/local/apps/g09/l716.exe) PT1132.500S 2025-02-11T17:05:27.000 -10.00171 -9.99933 -9.99873 -9.99711 -9.99709 -0.97697 -0.92613 -0.77792 -0.69662 -0.67718 -0.64159 -0.58802 -0.55130 -0.51576 -0.47792 -0.45802 -0.42723 -0.41524 -0.41215 -0.39359 -0.38873 -0.37282 -0.35693 -0.33477 -0.32923 -0.30948 -0.28624 -0.27762 -0.27611 -0.22683 -0.22010 -0.18690 -0.03200 -0.01934 0.05451 0.06772 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ 1.98694 0.93422 0.16692 0.73927 0.72563 0.63184 0.25169 0.24731 0.38524 0.00428 0.00620 0.00561 0.01193 0.01212 1.98666 0.91470 0.35680 0.74310 0.72966 0.60911 0.18755 0.12108 0.35232 0.00264 0.00684 0.00450 0.01054 0.01020 1.98667 0.90983 0.37479 0.73784 0.73181 0.62989 0.06905 0.20229 0.38521 0.00341 0.00361 0.00622 0.01084 0.00821 1.98640 0.93797 0.03916 0.72556 0.68336 0.64128 0.17165 0.18132 0.34592 0.00718 0.01221 0.01121 0.01912 0.02248 1.98664 0.90687 0.37827 0.73388 0.73342 0.63552 0.19190 0.13078 0.38784 0.00266 0.00604 0.00414 0.01085 0.00853 1.98669 0.91538 0.34520 0.73568 0.73332 0.61054 0.10602 0.21014 0.36739 0.00370 0.00386 0.00662 0.01154 0.00906 0.76076 0.21392 0.00461 0.01150 0.00624 0.76139 0.20803 0.01376 0.00338 0.00505 0.76064 0.19855 0.00485 0.01142 0.00650 0.76325 0.20345 0.01369 0.00348 0.00489 1.98606 0.93197 0.02731 0.72166 0.69705 0.63363 0.25983 0.23415 0.18330 0.01642 0.00782 0.01727 0.00932 0.01109 0.76192 0.18468 0.00449 0.00660 0.00963 0.76813 0.19978 0.01245 0.00453 0.00321 1.98910 1.08435 0.67614 1.05024 0.86441 0.95031 0.67577 0.44324 0.59837 0.00366 0.00231 0.00203 0.00111 0.00301 0.68359 0.05741 0.02035 0.03058 0.01415 1.98877 1.09485 0.67685 0.98637 0.83822 1.05343 0.60579 0.42090 0.65677 0.00223 0.00233 0.00269 0.00296 0.00590 1.98596 0.91225 0.14530 0.73901 0.59806 0.71379 0.27368 0.17088 0.26649 0.01022 0.00737 0.01095 0.00878 0.01371 0.75425 0.17144 0.01037 0.00611 0.00437 0.75463 0.17645 0.00598 0.00285 0.01276 0.75453 0.17652 0.00933 0.00515 0.00710 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H -0.109221 -0.035693 -0.059658 0.215185 -0.117336 -0.045133 0.002970 0.008400 0.018036 0.011246 0.263115 0.032686 0.011887 -0.344051 0.193914 -0.338070 0.143543 0.053478 0.047329 0.047371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 14 16 17 C C C C C C C O O C -0.109221 -0.032722 -0.051257 0.215185 -0.099300 -0.033887 0.307688 -0.150136 -0.338070 0.291721 0.00000 -8.02839115e-01 2.19269895e-01 -7.73987492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0406 0.5573 -1.9673 2.8888 -44.1544 -41.6455 -63.4204 7.9922 5.3009 -0.5278 5.5857 8.0946 -13.6803 7.9922 5.3009 -0.5278 350.1202 176.2873 -55.2923 60.8750 23.1073 -26.2089 160.3217 104.2236 -11.8987 1.6765 -2366.2261 -1575.8450 -295.3537 -589.4251 185.8923 -447.2510 189.3053 203.4760 319.6932 -399.5011 -561.3745 -445.5626 60.3017 2.9663 -363.1401 0 -461.0524327 8.299E-9 1.128E-5 4.1528513,6.0181533,-10.1710045,5.9420166,3.9410854,-0.3924123 C01 [X(C8H10O2)] -0.8028391 0.2192699 -0.7739875 -0.000032258 0.000022811 -0.000012665 0.000026449 0.000003723 -0.000006283 -0.000003083 -0.000020422 -0.000007531 -0.000015677 0.000008628 -0.000013418 0.000014049 0.000010742 0.000009006 0.000004698 -0.000010811 0.000018058 0.000013586 -0.000004361 -0.000016250 0.000006798 -0.000005566 -0.000022481 -0.000006292 0.000006184 0.000014188 -0.000003704 0.000003365 0.000018035 -0.000005813 -0.000008471 0.000008377 -0.000003407 0.000002999 -0.000004443 0.000005439 -0.000000024 0.000007117 0.000015411 -0.000015839 -0.000007224 0.000003554 -0.000000326 -0.000007998 -0.000000958 0.000006259 -0.000002189 -0.000005279 -0.000009932 0.000006508 -0.000004838 0.000001179 -0.000002007 -0.000011548 0.000008875 0.000006624 0.000002874 0.000000988 0.000014573 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.309,-2.6725,.4374;-1.9435,-2.7387,.7875;-1.0897,-1.6533,.575;-1.5812,-.4625,-.0047;-2.9436,-.379,-.3574;-3.7883,-1.4785,-.1276;-1.5559,-3.6554,1.2442;-.0313,-1.704,.8527;-3.3566,.5322,-.7986;-4.8481,-1.3954,-.3988;-4.2187,-3.8677,.6269;-4.168,-4.5164,-.275;-5.2708,-3.5199,.7071;-3.8176,-4.5965,1.787;-4.2655,-5.4629,1.7472;-.674,.5412,-.176;-1.119,1.7736,-.7473;-.2313,2.4225,-.7943;-1.5179,1.627,-1.7687;-1.8909,2.2555,-.1181; Gaussian 09 GINC-HCN036 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 RTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.309,-2.6725,.4374;-1.9435,-2.7387,.7875;-1.0897,-1.6533,.575;-1.5812,-.4625,-.0047;-2.9436,-.379,-.3574;-3.7883,-1.4785,-.1276;-1.5559,-3.6554,1.2442;-.0313,-1.704,.8527;-3.3566,.5322,-.7986;-4.8481,-1.3954,-.3988;-4.2187,-3.8677,.6269;-4.168,-4.5164,-.275;-5.2708,-3.5199,.7071;-3.8176,-4.5965,1.787;-4.2655,-5.4629,1.7472;-.674,.5412,-.176;-1.119,1.7736,-.7473;-.2313,2.4225,-.7943;-1.5179,1.627,-1.7687;-1.8909,2.2555,-.1181; opt freq Redundant internal coordinates taken from checkpoint file: 0 1 C C C C C C H H H H C 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 -3.30897 -1.943499 -1.089682 -1.581196 -2.943627 -3.788303 -1.55589 -0.031276 -3.356628 -4.848068 -4.218719 -4.167963 -5.270759 -3.817643 -4.26549 -0.673977 -1.118986 -0.231272 -1.517905 -1.890885 -2.672472 -2.738708 -1.653314 -0.462503 -0.378999 -1.478454 -3.655395 -1.704026 0.532246 -1.395365 -3.867653 -4.516428 -3.519929 -4.596504 -5.462918 0.541217 1.773604 2.42248 1.626987 2.255505 0.437409 0.787523 0.575021 -0.004717 -0.357382 -0.12759 1.244241 0.852657 -0.798633 -0.3988 0.626908 -0.274996 0.70711 1.787019 1.7472 -0.176026 -0.747306 -0.794322 -1.768746 -0.118091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 12 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 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 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 -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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4112 1.4052 1.5139 1.3972 1.0951 1.4127 1.0954 1.4098 1.3638 1.4054 1.0935 1.0971 1.1122 1.1109 1.4276 0.9761 1.4294 1.1006 1.1063 1.1063 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 118.0141 120.8863 121.074 121.137 119.0294 119.8295 120.3056 121.0601 118.6343 119.2629 116.1353 124.6012 119.5771 121.0186 119.4016 121.6993 119.555 118.7457 109.3654 109.3296 109.6303 106.5203 110.3872 111.543 106.925 118.5323 105.9189 111.5304 111.4359 109.2402 109.2839 109.3444 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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 20 -0.2593 179.001 177.9196 -2.82 0.6884 -179.3156 -177.487 2.509 -87.1282 156.5954 34.03 90.9947 -25.2817 -147.8471 -0.296 179.6384 -179.5505 0.3839 0.4343 -179.8575 -179.5017 0.2066 -0.0164 179.3852 -179.6982 -0.2966 -179.4433 0.2475 -0.5556 179.4483 -179.9671 0.0369 -165.7896 -45.2498 72.9701 -179.7026 -60.9585 61.5519 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. 0.00115 0.00232 0.00452 0.01429 0.01472 0.01776 0.01871 0.02036 0.02224 0.02425 0.02705 0.02811 0.03126 0.05964 0.07429 0.08388 0.08459 0.10105 0.10247 0.10889 0.11082 0.12118 0.12601 0.13415 0.15655 0.16699 0.17683 0.18141 0.18451 0.18500 0.18953 0.21266 0.23318 0.27395 0.30165 0.30409 0.31011 0.32096 0.32403 0.32766 0.33847 0.34715 0.35068 0.35307 0.35456 0.35919 0.37149 0.38459 0.40246 0.44505 0.45433 0.47857 0.48742 0.51337 Angle between quadratic step and forces= 75.97 degrees. 1 2 0.00039099 0.00000020 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66678 2.65549 2.86093 2.64037 2.06936 2.66961 2.06998 2.66415 2.57714 2.65578 2.06633 2.07316 2.10169 2.09933 2.69771 1.84461 2.70117 2.07980 2.09067 2.09066 2.05973 2.10986 2.11314 2.11424 2.07746 2.09142 2.09973 2.11290 2.07056 2.08153 2.02694 2.17470 2.08701 2.11217 2.08395 2.12405 2.08663 2.07250 1.90879 1.90816 1.91341 1.85913 1.92662 1.94679 1.86619 2.06878 1.84863 1.94657 1.94492 1.90660 1.90736 1.90842 -0.00453 3.12416 3.10528 -0.04922 0.01201 -3.12965 -3.09773 0.04379 -1.52067 2.73311 0.59394 1.58816 -0.44125 -2.58042 -0.00517 3.13528 -3.13375 0.00670 0.00758 -3.13911 -3.13289 0.00361 -0.00029 3.13086 -3.13633 -0.00518 -3.13188 0.00432 -0.00970 3.13196 -3.14102 0.00064 -2.89357 -0.78976 1.27357 -3.13640 -1.06393 1.07428 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00008 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00009 -0.00001 0.00005 0.00000 0.00000 0.00005 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00001 -0.00029 -0.00021 0.00006 0.00000 0.00028 0.00022 -0.00029 -0.00022 -0.00031 -0.00051 -0.00045 -0.00053 0.00001 0.00009 -0.00008 0.00000 0.00007 0.00007 -0.00001 -0.00001 -0.00008 -0.00003 -0.00008 -0.00002 -0.00033 -0.00033 0.00002 0.00008 -0.00004 0.00003 -0.00132 -0.00140 -0.00137 0.00052 0.00050 0.00052 0.00007 -0.00005 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00008 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00009 -0.00001 0.00005 0.00000 0.00000 0.00005 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00001 -0.00029 -0.00021 0.00006 0.00000 0.00028 0.00022 -0.00029 -0.00022 -0.00031 -0.00051 -0.00045 -0.00053 0.00001 0.00009 -0.00008 0.00000 0.00007 0.00007 -0.00001 -0.00001 -0.00008 -0.00003 -0.00008 -0.00002 -0.00033 -0.00033 0.00002 0.00008 -0.00004 0.00003 -0.00132 -0.00140 -0.00137 0.00052 0.00050 0.00052 2.66685 2.65545 2.86095 2.64034 2.06936 2.66964 2.06999 2.66411 2.57713 2.65580 2.06633 2.07316 2.10172 2.09931 2.69768 1.84461 2.70113 2.07980 2.09067 2.09067 2.05972 2.10989 2.11313 2.11422 2.07753 2.09136 2.09975 2.11290 2.07054 2.08153 2.02693 2.17471 2.08700 2.11220 2.08394 2.12409 2.08661 2.07249 1.90870 1.90815 1.91346 1.85912 1.92662 1.94684 1.86612 2.06873 1.84865 1.94659 1.94492 1.90657 1.90736 1.90843 -0.00460 3.12417 3.10499 -0.04943 0.01208 -3.12965 -3.09745 0.04401 -1.52096 2.73288 0.59363 1.58765 -0.44170 -2.58095 -0.00516 3.13537 -3.13383 0.00670 0.00765 -3.13904 -3.13290 0.00359 -0.00037 3.13084 -3.13641 -0.00520 -3.13220 0.00399 -0.00968 3.13205 -3.14106 0.00067 -2.89490 -0.79116 1.27220 -3.13588 -1.06342 1.07480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001421 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.712590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4112 1.4052 1.5139 1.3972 1.0951 1.4127 1.0954 1.4098 1.3638 1.4054 1.0935 1.0971 1.1122 1.1109 1.4276 0.9761 1.4294 1.1006 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 118.0141 120.8863 121.074 121.137 119.0294 119.8295 120.3056 121.0601 118.6343 119.2629 116.1353 124.6012 119.5771 121.0186 119.4016 121.6993 119.555 118.7457 109.3654 109.3296 109.6303 106.5203 110.3872 111.543 106.925 118.5323 105.9189 111.5304 111.4359 109.2402 109.2839 109.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 -0.2593 179.001 177.9196 -2.82 0.6884 -179.3156 -177.487 2.509 -87.1282 156.5954 34.03 90.9947 -25.2817 -147.8471 -0.296 179.6384 -179.5505 0.3839 0.4343 -179.8575 -179.5017 0.2066 -0.0164 179.3852 -179.6982 -0.2966 -179.4433 0.2475 -0.5556 179.4483 -179.9671 0.0369 -165.7896 -45.2498 72.9701 -179.7026 -60.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 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 1.411197 0.000000 2.445988 1.397226 0.000000 2.839831 2.437215 1.412697 0.000000 2.454626 2.807007 2.435234 1.409810 0.000000 1.405227 2.414327 2.794064 2.432812 1.405377 0.000000 2.165734 1.095056 2.161836 3.428571 3.902023 3.406561 0.000000 3.442905 2.175180 1.095389 2.163035 3.420772 3.889347 2.507115 0.000000 3.435155 3.900252 3.435497 2.184488 1.093453 2.163228 4.995231 4.334240 0.000000 2.167734 3.412983 3.891058 3.420232 2.159076 1.097069 4.318073 4.986271 2.469806 0.000000 1.513939 2.544983 3.833649 4.353220 3.842576 2.542203 2.741680 4.718784 4.704729 2.749612 0.000000 2.155357 3.039321 4.289028 4.816505 4.315565 3.065152 3.142035 5.127708 5.140192 3.196702 1.112167 0.000000 2.153959 3.418689 4.580732 4.844319 4.051435 2.657446 3.755944 5.547150 4.727714 2.432175 1.110915 1.781489 0.000000 2.404599 2.821846 4.192025 5.030107 4.811414 3.659074 2.509147 4.855516 5.762136 4.010844 1.427566 2.093094 2.106363 0.000000 3.227549 3.705933 5.096356 5.939596 5.658871 4.429277 3.295761 5.732194 6.576419 4.635698 1.949901 2.234867 2.422305 0.976128 0.000000 4.200867 3.646645 2.356448 1.363762 2.455809 3.712202 4.517353 2.551934 2.753967 4.606844 5.713846 6.147968 6.197035 6.335011 7.255853 0.000000 5.095799 4.836991 3.673306 2.401094 2.848694 4.252668 5.799239 3.979561 2.559423 4.906106 6.581838 7.005986 6.882880 7.367756 8.275887 1.429396 0.000000 6.078480 5.663198 4.384526 3.281600 3.923783 5.321117 6.546061 4.447538 3.652513 6.003931 7.581913 7.994728 7.934920 8.294065 9.214866 2.029145 1.100585 0.000000 5.153676 5.076902 4.054256 2.735283 2.837007 4.182328 6.081373 4.491934 2.349570 4.701207 6.574544 6.855337 6.834071 7.527556 8.377222 2.104250 1.106333 1.799371 0.000000 5.157955 5.075930 4.049839 2.737942 2.847128 4.188405 6.075106 4.480891 2.362448 4.706653 6.592943 7.146242 6.742414 7.368302 8.288071 2.103094 1.106331 1.799857 1.805218 0.000000 4.3105232 0.6613384 0.5835053 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= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1265 NPtTot= 161118 NUsed= 170246 NTot= 170278 NSgBfM= 199 199 199 199 199 NAtAll= 20 20. 1 Closed 1 1 1 -461.052432662428 -461.052432662 1 0.6000e-08 2.0102 4.563793853552e+02 -2.073215468583e+03 6.560735303085e+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. 170053 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=208276438. IEnd= 320639 IEndB= 320639 NGot= 2147483648 MDV= 1945204772 LenX= 1945204772 LenY= 1945164331 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. Using compressed storage, NAtomX= 20. Will process 21 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= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483384. G2DrvN: will do 21 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: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2147483444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202841014. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 8.99D-15 1.59D-09 XBig12= 1.91D+02 8.54D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.99D-15 1.59D-09 XBig12= 5.23D+01 1.24D+00. 60 vectors produced by pass 2 Test12= 8.99D-15 1.59D-09 XBig12= 3.13D-01 6.42D-02. 60 vectors produced by pass 3 Test12= 8.99D-15 1.59D-09 XBig12= 9.63D-04 3.24D-03. 59 vectors produced by pass 4 Test12= 8.99D-15 1.59D-09 XBig12= 4.22D-07 7.20D-05. 16 vectors produced by pass 5 Test12= 8.99D-15 1.59D-09 XBig12= 1.44D-10 1.15D-06. 3 vectors produced by pass 6 Test12= 8.99D-15 1.59D-09 XBig12= 4.77D-14 2.08D-08. Inverted reduced A of dimension 318 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.66 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 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 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-0.25680 -0.15191 0.04765 -0.04241 0.03123 0.07759 -0.03421 -0.36310 0.18269 0.14543 0.15868 -0.28000 -0.11911 -0.03513 -0.20179 0.04113 0.02317 0.06147 -0.00818 0.00629 -0.00521 0.02066 -0.00166 0.20396 -0.01625 -0.00205 -0.00180 0.07665 -0.00160 0.00465 0.07563 0.28246 0.12666 0.40182 -0.05334 -0.02798 -0.00961 -0.06827 0.06351 0.00990 0.01053 0.09549 0.11508 0.40596 0.11949 -0.00129 0.04558 0.05199 0.07939 -0.22726 0.34721 -0.02186 0.01480 -0.41447 0.03470 -0.07318 -0.12342 -0.05789 0.16629 0.00938 0.15420 -0.12635 0.33655 0.16791 0.11789 0.02127 -0.00221 -0.00006 -0.06043 -0.05238 0.03605 0.00430 1 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ 1.98694 0.93422 0.16692 0.73927 0.72563 0.63184 0.25169 0.24731 0.38524 0.00428 0.00620 0.00561 0.01193 0.01212 1.98666 0.91470 0.35680 0.74310 0.72966 0.60911 0.18755 0.12108 0.35232 0.00264 0.00684 0.00450 0.01054 0.01020 1.98667 0.90983 0.37479 0.73784 0.73181 0.62989 0.06905 0.20229 0.38521 0.00341 0.00361 0.00622 0.01084 0.00821 1.98640 0.93797 0.03916 0.72556 0.68336 0.64128 0.17165 0.18132 0.34592 0.00718 0.01221 0.01121 0.01912 0.02248 1.98664 0.90687 0.37827 0.73388 0.73342 0.63552 0.19190 0.13078 0.38784 0.00266 0.00604 0.00414 0.01085 0.00853 1.98669 0.91538 0.34520 0.73568 0.73332 0.61054 0.10602 0.21014 0.36739 0.00370 0.00386 0.00662 0.01154 0.00906 0.76076 0.21392 0.00461 0.01150 0.00624 0.76139 0.20803 0.01376 0.00338 0.00505 0.76064 0.19855 0.00485 0.01142 0.00650 0.76325 0.20345 0.01369 0.00348 0.00489 1.98606 0.93197 0.02731 0.72166 0.69705 0.63363 0.25983 0.23415 0.18330 0.01642 0.00782 0.01727 0.00932 0.01109 0.76192 0.18468 0.00449 0.00660 0.00963 0.76813 0.19978 0.01245 0.00453 0.00321 1.98910 1.08435 0.67614 1.05024 0.86441 0.95031 0.67577 0.44324 0.59837 0.00366 0.00231 0.00203 0.00111 0.00301 0.68359 0.05741 0.02035 0.03058 0.01415 1.98877 1.09485 0.67685 0.98637 0.83822 1.05343 0.60579 0.42090 0.65677 0.00223 0.00233 0.00269 0.00296 0.00590 1.98596 0.91225 0.14530 0.73901 0.59806 0.71379 0.27368 0.17088 0.26649 0.01022 0.00737 0.01095 0.00878 0.01371 0.75425 0.17144 0.01037 0.00611 0.00437 0.75463 0.17645 0.00598 0.00285 0.01276 0.75453 0.17652 0.00933 0.00515 0.00710 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H -0.109222 -0.035692 -0.059657 0.215185 -0.117335 -0.045132 0.002970 0.008400 0.018036 0.011246 0.263115 0.032686 0.011887 -0.344051 0.193914 -0.338071 0.143543 0.053478 0.047329 0.047371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 14 16 17 C C C C C C C O O C -0.109222 -0.032722 -0.051257 0.215185 -0.099299 -0.033886 0.307687 -0.150136 -0.338071 0.291721 0.00000 -8.02839858e-01 2.19271792e-01 -7.73989023e-01 1.45720793e+02 2.13749940e+01 1.64230387e+02 1.05063808e+01 -2.97118610e+01 8.50382816e+01 -0.0005 0.0006 0.0009 2.3446 5.7716 27.5258 49.8200 89.3344 134.8158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4539 89.1459 134.7946 183.0169 232.8152 247.6161 256.4397 333.2333 387.0128 421.9047 450.9486 513.1194 564.0010 631.1008 702.9337 731.3368 817.0114 826.2386 836.8253 945.1690 978.7252 997.9611 1008.1347 1036.6614 1045.5283 1099.7888 1152.8263 1155.5253 1173.0771 1190.0163 1222.0203 1239.4244 1264.7469 1299.9578 1363.8146 1420.6727 1434.5388 1454.4663 1455.9915 1468.1987 1475.2662 1525.2288 1597.7468 1638.5091 2933.9946 2965.7005 2982.3559 3061.6070 3121.7298 3135.1988 3152.7096 3166.9934 3177.0122 3679.1413 3.8877 2.9783 4.2175 2.9398 1.6596 1.6292 1.2494 3.1226 4.7585 3.0543 4.6900 2.7647 3.8326 6.9102 3.3417 3.9916 1.6625 2.5475 1.6529 1.3002 1.3298 2.4007 1.8314 6.5763 6.3531 1.2482 1.2740 1.1938 1.2766 1.3878 1.6764 1.1596 4.2885 1.3133 6.2309 2.1851 1.9944 1.2022 1.0644 1.0609 1.0801 2.6320 6.8098 6.2586 1.0583 1.1053 1.0330 1.1079 1.1031 1.0901 1.0877 1.0958 1.0930 1.0665 0.0056 0.0139 0.0451 0.0580 0.0530 0.0589 0.0484 0.2043 0.4199 0.3203 0.5619 0.4289 0.7183 1.6216 0.9729 1.2579 0.6539 1.0246 0.6820 0.6844 0.7505 1.4087 1.0967 4.1640 4.0918 0.8895 0.9976 0.9391 1.0350 1.1580 1.4750 1.0496 4.0417 1.3076 6.8283 2.5984 2.4181 1.4984 1.3295 1.3474 1.3850 3.6075 10.2424 9.8998 5.3673 5.7278 5.4136 6.1187 6.3337 6.3131 6.3695 6.4754 6.5000 8.5060 3.2088 12.4367 1.0225 11.4703 38.6019 54.4617 66.3539 1.7998 4.0632 0.7277 1.6383 16.3204 22.4810 3.6052 5.9783 10.3492 40.2110 6.8750 63.9838 2.6663 0.4234 1.4925 7.0823 129.0728 112.8583 21.0981 5.2629 92.5607 58.3652 5.2814 23.5400 12.9582 426.6764 25.6658 32.1200 64.7586 19.9357 31.9701 10.1317 26.6066 6.8493 157.1738 25.2494 89.1668 101.7652 97.4037 84.2486 53.3700 27.5703 23.7728 7.2638 17.5097 8.7759 72.4964 -0.05 0.06 0.09 -0.07 0.06 0.14 -0.05 0.05 0.12 -0.01 0.02 0.03 0.00 0.02 -0.01 -0.02 0.04 0.01 -0.10 0.07 0.19 -0.06 0.04 0.16 0.03 0.00 -0.08 -0.01 0.04 -0.03 -0.08 0.08 0.07 -0.37 0.28 -0.09 -0.04 0.13 0.42 0.16 -0.21 -0.20 0.08 -0.16 -0.27 0.01 -0.01 0.00 0.06 -0.06 -0.15 0.08 -0.08 -0.18 0.10 -0.16 -0.15 0.05 0.03 -0.23 0.03 -0.01 0.02 0.04 0.00 -0.02 0.02 0.02 0.02 -0.02 0.04 0.09 -0.04 0.06 0.18 -0.01 0.03 0.14 0.07 -0.03 -0.10 0.03 0.01 -0.03 -0.07 0.08 0.25 -0.03 0.04 0.19 0.08 -0.07 -0.13 0.32 -0.09 -0.10 0.04 -0.14 -0.36 -0.11 -0.01 -0.03 -0.03 -0.05 -0.11 -0.02 0.04 0.04 0.03 -0.07 -0.23 0.06 -0.12 -0.37 0.02 -0.29 -0.19 0.05 0.10 -0.34 0.04 0.03 0.12 0.03 0.07 0.18 0.03 0.06 0.09 0.04 -0.01 -0.06 0.02 -0.01 0.01 0.03 0.01 0.09 0.03 0.11 0.24 0.03 0.08 0.09 0.01 -0.04 -0.04 0.03 -0.02 0.08 0.05 -0.02 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