Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF16 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8118,1.7467,-.4056;-1.0446,2.3007,-.1275;-2.5004,2.3492,-.6902;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6975,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6197;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071353/Gau-18819.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071353/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF16/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/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 1 1 1 2 4 4 5 5 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 5 11 6 9 8 10 14 12 20 16 14 15 18 17 18 20 21 0.9864 0.9581 1.9387 1.7202 1.8129 0.9795 0.9664 0.967 0.9687 0.9713 1.6714 0.9746 1.769 1.8811 0.992 0.9583 1.8723 0.9586 0.9738 0.9786 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 10 1 4 4 12 11 14 14 15 12 12 17 13 2 2 20 11 1 1 1 5 5 5 7 7 7 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 20 3 10 10 6 9 9 10 14 14 7 12 20 20 16 15 18 18 17 18 18 16 20 21 21 19 106.8387 99.4735 122.9456 98.4798 98.1666 105.1146 102.6022 97.1769 109.4901 155.4489 104.4102 101.9343 153.5752 153.549 106.8021 100.2939 121.4215 109.8921 97.3765 105.2105 164.3023 100.0676 113.9189 105.0155 156.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 1 5 7 1 5 7 2 4 14 2 4 14 19 11 13 19 11 13 4 2 4 4 2 4 -1 -1 -1 -2 -2 -2 169.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3016 167.4012 176.0503 190.5981 181.7109 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 3 3 10 10 2 3 6 6 9 9 8 14 8 8 10 10 4 20 4 12 11 11 14 15 12 17 2 21 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 13 13 16 16 19 19 19 19 19 19 10 10 11 11 11 11 10 10 13 13 13 13 12 12 20 20 16 16 18 18 18 18 20 20 20 21 20 21 7 7 12 20 12 20 1 1 15 18 15 18 16 16 19 19 17 18 16 16 13 13 11 11 -169.446 80.859 -40.5347 -150.2298 46.642 163.9067 -40.833 137.3359 -146.6635 31.5054 -22.6646 79.7465 -151.7825 -23.6532 103.8757 -127.995 31.4091 -153.1617 -17.1666 167.3582 -88.7906 20.3681 53.7644 170.8447 -10.5401 102.4607 -26.7118 91.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.7176641732 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 32 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00076 0.00304 0.00405 0.00501 0.00637 0.01082 0.01173 0.01586 0.01849 0.02264 0.02461 0.02812 0.03305 0.03564 0.04306 0.04398 0.04671 0.05445 0.05554 0.05615 0.06094 0.06303 0.06918 0.07451 0.07908 0.08501 0.08817 0.09075 0.10521 0.11071 0.11814 0.12499 0.13148 0.15154 0.15961 0.17962 0.18762 0.19710 0.20648 0.23726 0.43812 0.47391 0.50274 0.50676 0.51565 0.52522 0.53163 0.53808 0.54556 0.55309 0.55746 0.55850 0.56113 0.59261 0.59944 0.79774 -1.12883372e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.86453 1.81680 3.72448 3.31304 3.38928 1.86118 1.83427 1.83640 1.84374 1.83774 3.20461 1.84141 3.35161 3.60891 1.87964 1.81720 3.53983 1.81613 1.84636 1.85436 1.81633 1.86734 1.74635 2.19763 1.75064 1.73900 1.84208 1.79297 1.70706 1.94909 2.66031 1.82131 1.78586 2.63646 2.57887 1.86892 1.77235 2.13308 2.19829 1.75805 1.85757 2.83447 1.80066 2.17418 1.85641 2.70960 2.88871 2.97433 2.86245 3.01297 3.35771 3.16493 -3.10776 1.11883 -0.79992 -2.85652 0.94559 3.03412 -0.79300 2.46396 -2.65328 0.60368 -0.45137 1.36143 -2.72242 -0.44619 1.73527 -2.27168 0.73252 -2.81697 -0.62578 2.92009 -1.96468 0.12173 0.59178 2.66678 0.18563 2.50267 -0.11515 2.19808 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00032 -0.00020 0.00065 -0.00005 0.00002 0.00002 0.00001 -0.00000 0.00017 -0.00002 -0.00026 0.00013 -0.00003 0.00001 -0.00029 -0.00000 0.00002 0.00003 0.00000 -0.00001 0.00012 0.00003 -0.00025 -0.00002 0.00003 0.00003 -0.00011 0.00020 0.00005 0.00004 -0.00054 0.00034 -0.00001 0.00000 0.00006 0.00019 0.00087 0.00028 0.00006 -0.00025 -0.00001 0.00003 0.00004 0.00012 0.00011 -0.00006 -0.00023 0.00021 0.00035 -0.00012 0.00014 0.00007 0.00031 0.00024 -0.00025 -0.00013 0.00029 0.00055 0.00031 0.00057 0.00012 0.00008 -0.00041 -0.00006 -0.00040 -0.00005 0.00038 -0.00058 -0.00083 0.00007 -0.00130 -0.00041 -0.00039 -0.00023 0.00061 0.00182 0.00024 0.00030 0.00000 0.00000 -0.00047 0.00002 0.00026 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00004 0.00001 0.00011 -0.00010 0.00001 0.00000 -0.00019 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00007 -0.00005 -0.00004 0.00005 -0.00003 -0.00000 -0.00010 0.00001 0.00013 -0.00006 -0.00005 0.00017 0.00018 -0.00003 0.00005 0.00014 0.00010 0.00004 0.00001 -0.00014 -0.00000 -0.00037 -0.00003 0.00008 -0.00002 -0.00011 0.00009 0.00004 0.00002 -0.00009 0.00008 0.00036 0.00009 0.00037 -0.00035 -0.00029 0.00018 -0.00002 0.00021 0.00001 0.00030 0.00020 -0.00023 -0.00002 -0.00021 0.00001 -0.00020 0.00009 -0.00005 -0.00034 0.00010 0.00021 0.00018 0.00026 -0.00021 -0.00006 -0.00006 -0.00052 0.00004 0.00001 -0.00079 -0.00019 0.00091 -0.00006 0.00002 0.00001 0.00003 0.00003 0.00021 -0.00001 -0.00015 0.00002 -0.00001 0.00001 -0.00047 0.00000 0.00004 0.00001 0.00001 0.00001 0.00019 -0.00002 -0.00029 0.00002 0.00001 0.00003 -0.00020 0.00021 0.00018 -0.00001 -0.00058 0.00051 0.00017 -0.00003 0.00011 0.00033 0.00098 0.00032 0.00006 -0.00039 -0.00002 -0.00034 0.00002 0.00020 0.00009 -0.00017 -0.00015 0.00025 0.00037 -0.00021 0.00022 0.00043 0.00040 0.00061 -0.00060 -0.00042 0.00047 0.00053 0.00052 0.00058 0.00042 0.00027 -0.00064 -0.00007 -0.00061 -0.00004 0.00019 -0.00049 -0.00088 -0.00027 -0.00120 -0.00020 -0.00022 0.00003 0.00039 0.00176 0.00018 -0.00022 1.86458 1.81681 3.72370 3.31285 3.39019 1.86112 1.83429 1.83641 1.84377 1.83777 3.20482 1.84140 3.35146 3.60893 1.87963 1.81721 3.53935 1.81614 1.84640 1.85438 1.81634 1.86735 1.74654 2.19762 1.75036 1.73902 1.84209 1.79300 1.70686 1.94929 2.66049 1.82130 1.78528 2.63697 2.57904 1.86890 1.77245 2.13340 2.19927 1.75837 1.85764 2.83408 1.80065 2.17385 1.85643 2.70980 2.88879 2.97416 2.86231 3.01322 3.35808 3.16472 -3.10754 1.11926 -0.79952 -2.85591 0.94498 3.03370 -0.79253 2.46449 -2.65276 0.60426 -0.45095 1.36170 -2.72306 -0.44627 1.73466 -2.27172 0.73270 -2.81746 -0.62666 2.91982 -1.96588 0.12153 0.59157 2.66681 0.18603 2.50443 -0.11497 2.19785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001746 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.510867e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 5 11 6 9 8 10 14 12 20 16 14 15 18 17 18 20 21 0.9867 0.9614 1.9709 1.7532 1.7935 0.9849 0.9707 0.9718 0.9757 0.9725 1.6958 0.9744 1.7736 1.9098 0.9947 0.9616 1.8732 0.9611 0.9771 0.9813 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 10 1 4 4 12 11 14 14 15 12 12 17 13 2 2 20 11 1 1 1 5 5 5 7 7 7 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 20 3 10 10 6 9 9 10 14 14 7 12 20 20 16 15 18 18 17 18 18 16 20 21 21 19 106.9906 100.0587 125.915 100.3045 99.6372 105.5432 102.7294 97.8074 111.6743 152.4245 104.3536 102.3223 151.0581 147.7585 107.0815 101.548 122.2163 125.9527 100.7288 106.4311 162.4034 103.1704 124.5715 106.3646 155.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 1 5 7 1 5 2 4 14 2 4 19 11 13 19 11 4 2 4 4 2 -1 -1 -1 -2 -2 165.5108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4163 164.0066 172.6303 192.3823 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 3 3 10 10 2 3 6 6 9 9 8 14 8 8 10 10 4 20 4 12 11 11 14 15 12 17 2 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 13 13 16 16 19 19 19 19 19 10 10 11 11 11 11 10 10 13 13 13 13 12 12 20 20 16 16 18 18 18 18 20 20 21 20 21 7 7 12 20 12 20 1 1 15 18 15 18 16 16 19 19 17 18 16 16 13 13 11 -178.0617 64.1041 -45.832 -163.6663 54.178 173.8424 -45.4354 141.1745 -152.0217 34.5882 -25.8613 78.004 -155.9832 -25.5649 99.4239 -130.1578 41.9702 -161.4003 -35.8544 167.3089 -112.5676 6.9747 33.9066 152.7952 10.6359 143.3924 -6.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0193844134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8118,1.7467,-.4056;-1.0445,2.3007,-.1275;-2.5004,2.3492,-.6901;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6976,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6196;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; 0.000000 0.986375 0.000000 0.958123 1.561559 0.000000 3.160418 2.906207 4.103489 0.000000 2.926061 3.157416 3.739111 1.812896 0.000000 3.299693 3.678022 4.113549 2.176535 0.966436 0.000000 2.850980 3.078675 3.551177 3.035424 3.529109 3.216685 0.000000 2.969339 2.901576 3.784392 2.394557 3.361683 3.204937 0.968680 0.000000 2.033228 2.414602 2.791823 2.172523 0.967049 1.535113 3.241851 3.207909 0.000000 1.938749 2.315425 2.587893 3.036206 3.243282 3.105512 0.971336 1.514072 2.713253 0.000000 3.535824 3.098019 4.459866 0.979510 2.775937 3.035667 2.977616 2.116161 3.018702 3.148854 0.000000 4.347338 4.008639 5.290009 1.544144 3.186246 3.218030 3.227852 2.386992 3.621075 3.639645 0.974580 0.000000 4.326371 4.731397 5.125018 3.165793 2.946400 2.064243 2.648057 2.865337 3.284140 3.098733 3.557675 3.314436 0.000000 3.676948 4.066962 4.455692 2.978094 3.011163 2.300468 1.671402 2.033833 3.093849 2.195544 3.229388 3.149316 0.991957 0.000000 4.972748 5.481160 5.684707 4.120846 3.750886 2.814504 3.171353 3.574675 4.027095 3.644334 4.493743 4.212018 0.958327 1.565871 0.000000 5.649781 5.553321 6.595832 2.944429 3.929107 3.537293 3.918805 3.379749 4.577806 4.571423 2.787626 1.881061 2.822093 3.104882 3.480747 0.000000 6.115112 6.025815 7.067001 3.217528 3.988884 3.642927 4.687888 4.160765 4.778622 5.244842 3.235643 2.384169 3.237545 3.718600 3.868286 0.958567 0.000000 5.209876 5.276627 6.129289 2.882357 3.503532 2.920047 3.375638 3.050226 4.102915 4.025023 2.936271 2.226456 1.872259 2.270040 2.508889 0.973829 1.535259 0.000000 2.693969 1.720194 3.206064 2.926075 3.931534 4.550725 3.850549 3.258010 3.521208 3.426916 2.692799 3.631271 5.519490 4.895394 6.380192 5.459780 5.916911 5.485508 0.000000 2.959000 2.122564 3.678324 2.192138 3.548566 4.077605 3.430315 2.670568 3.345726 3.226038 1.769010 2.677130 4.885279 4.320132 5.779977 4.527826 4.996669 4.626777 0.978605 0.000000 3.223191 2.283926 3.672863 3.199719 4.093445 4.851251 4.680721 4.064187 3.759212 4.230362 3.081726 4.010960 6.072108 5.555187 6.967790 5.856634 6.183649 5.952520 0.958964 1.537382 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2092,-1.2627,.1345;-2.5065,-.335,-.0203;-2.9887,-1.8169,.0788;.0123,.9046,.7315;.0068,-.4947,1.8841;.7672,-.9744,1.5295;.0396,-1.035,-1.6032;.0044,-.0789,-1.4517;-.7678,-.9568,1.5355;-.7587,-1.3511,-1.1489;-.0117,1.5016,-.0446;.9217,1.7349,-.2001;2.1146,-1.3502,.0115;1.3808,-1.3473,-.656;2.6823,-2.0915,-.2042;2.7704,1.388,-.1789;3.1416,1.6497,.6652;2.7149,.4164,-.1434;-2.6879,1.352,-.3033;-1.7479,1.6174,-.3636;-3.0354,1.8371,.4474; 1.6393104 0.9105563 0.7861367 -19.14422 -19.14086 -19.13830 -19.13040 -19.12952 -19.12448 -19.11964 -1.04333 -1.03631 -1.02659 -1.02161 -1.01803 -1.01638 -1.00096 -0.56725 -0.56070 -0.55187 -0.54155 -0.53563 -0.53434 -0.52689 -0.44766 -0.43184 -0.42293 -0.40405 -0.40126 -0.39667 -0.37583 -0.34363 -0.33989 -0.33544 -0.33253 -0.32369 -0.32080 -0.31524 -0.00686 0.01766 0.03642 0.04760 0.06720 0.07311 0.10161 0.11086 0.11338 0.12291 0.13202 0.14444 0.15066 0.15420 0.16594 0.17630 0.17770 0.19138 0.19364 0.19746 0.20823 0.21416 0.21866 0.22229 0.22368 0.23550 0.23678 0.24777 0.25416 0.26157 0.26804 0.27517 0.27599 0.29662 0.29919 0.34748 0.35278 0.40227 0.40850 0.43423 0.46795 0.48260 0.49599 0.50273 0.51506 0.53283 0.53426 0.55004 0.56252 0.57688 0.58700 0.59276 0.60226 0.61574 0.62989 0.65682 0.90152 0.92176 0.93183 0.93783 0.95363 0.96176 0.98221 0.99159 0.99333 1.01550 1.02408 1.03559 1.04008 1.04948 1.05693 1.06724 1.08025 1.08923 1.09335 1.12163 1.16713 1.20417 1.22633 1.24391 1.25275 1.27038 1.27932 1.28630 1.30381 1.33915 1.34944 1.35925 1.37878 1.38095 1.39939 1.40855 1.44651 1.46853 1.47925 1.51375 1.53809 1.54254 1.56439 1.57378 1.61845 1.62305 1.64321 1.66426 1.70352 1.71604 1.72548 1.73973 1.76143 1.77932 1.83364 1.85115 2.00395 2.00961 2.02903 2.04102 2.10408 2.13142 2.17718 2.21902 2.24223 2.27814 2.29962 2.34957 2.38264 2.40604 2.47389 2.50124 2.51861 2.55849 2.60221 2.62925 2.64619 2.66909 2.70462 2.72266 2.74701 2.75188 2.82242 2.85720 3.05605 3.06451 3.08893 3.09858 3.10736 3.11436 3.11973 3.14522 3.14997 3.16027 3.17641 3.18400 3.18821 3.20756 3.30083 3.31035 3.31397 3.32369 3.33336 3.36437 3.37338 3.64987 3.67663 3.69249 3.71604 3.72623 3.76644 3.78074 3.88716 3.89240 3.90177 3.90893 3.92765 3.93766 3.96876 4.97709 4.99255 4.99394 4.99958 5.01066 5.05162 5.07345 5.35240 5.37513 5.38314 5.41611 5.42906 5.46273 5.48736 5.61416 5.63144 5.65568 5.66005 5.67316 5.70423 5.71241 49.85735 49.87667 49.89222 49.90859 49.91519 49.91758 49.97592 1-A. -0.6072 -1.7836 1.5828 2.4607 -35.1262 -41.7820 -56.4827 -1.3462 -0.0766 3.8703 9.3374 2.6816 -12.0191 -1.3462 -0.0766 3.8703 -12.7505 -15.7021 -4.1414 -2.7270 -23.5812 28.7668 2.3173 7.7965 9.1794 2.4962 -902.3883 -449.4453 -363.2119 -1.1947 0.7268 -20.6583 18.6789 1.9165 -6.6778 -168.5588 -222.0240 -135.8380 65.0740 -3.2374 2.8732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1831;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; 0.000000 0.986668 0.000000 0.961409 1.565952 0.000000 3.167420 2.959259 4.109849 0.000000 2.876050 3.147247 3.660880 1.793529 0.000000 3.293791 3.714370 4.075007 2.186719 0.970656 0.000000 2.868475 3.109038 3.611747 2.942001 3.411971 3.141263 0.000000 2.964239 2.919473 3.825064 2.254328 3.205383 3.104963 0.975665 0.000000 1.973690 2.399125 2.703715 2.178224 0.971780 1.546626 3.137107 3.073986 0.000000 1.970912 2.353147 2.651752 3.007484 3.180678 3.085392 0.972489 1.521774 2.647985 0.000000 3.537166 3.145720 4.476176 0.984892 2.754949 3.043705 2.866406 1.965890 3.009947 3.097902 0.000000 4.394911 4.087254 5.349188 1.547697 3.191264 3.268978 3.211286 2.342304 3.646309 3.672668 0.974433 0.000000 4.363791 4.805198 5.151620 3.150728 2.892687 2.011750 2.665929 2.877603 3.252536 3.144609 3.553088 3.387550 0.000000 3.729982 4.154338 4.510032 2.964889 2.952981 2.250162 1.695808 2.068140 3.055248 2.244921 3.217505 3.221185 0.994663 0.000000 5.012554 5.556106 5.712344 4.108553 3.694651 2.755031 3.221208 3.620648 3.988306 3.703380 4.493880 4.293723 0.961623 1.573523 0.000000 5.667969 5.615634 6.618022 2.921257 3.896254 3.524500 3.872443 3.332438 4.562469 4.570977 2.782920 1.909753 2.820044 3.095332 3.490035 0.000000 6.383875 6.340331 7.331623 3.489740 4.284291 3.917501 4.769090 4.244782 5.073055 5.421524 3.473321 2.593445 3.349084 3.826590 3.930168 0.961057 0.000000 5.251493 5.364298 6.170183 2.861245 3.443168 2.874315 3.393414 3.069477 4.075331 4.074462 2.950106 2.301416 1.873196 2.290023 2.520753 0.977053 1.552251 0.000000 2.714688 1.753185 3.266563 2.952792 3.936163 4.583637 3.790226 3.180344 3.536852 3.395162 2.696219 3.625156 5.547058 4.925699 6.412321 5.463633 6.166268 5.521231 0.000000 3.004364 2.195575 3.755481 2.204817 3.534407 4.106701 3.412492 2.627926 3.353324 3.244278 1.773594 2.668327 4.932455 4.379976 5.836265 4.537265 5.230126 4.674404 0.981287 0.000000 3.396562 2.431016 3.846753 3.434739 4.379364 5.140328 4.714155 4.061276 4.049333 4.312974 3.225080 4.109255 6.283445 5.743165 7.179594 5.993870 6.606269 6.136044 0.961159 1.555065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2252,-1.2859,.1071;-2.5671,-.3649,.0159;-2.9881,-1.8709,.0992;.0287,.8377,.7728;.0218,-.6439,1.7837;.7916,-1.1077,1.4171;.0271,-.8731,-1.6206;-.0185,.0611,-1.343;-.7549,-1.0924,1.4095;-.7809,-1.2513,-1.2335;-.0154,1.4748,.0231;.898,1.8011,-.0706;2.1349,-1.3525,-.0603;1.4078,-1.3087,-.7377;2.7058,-2.0864,-.3058;2.7643,1.3963,-.0865;3.4089,1.6806,.5672;2.7391,.4205,-.0436;-2.6974,1.3659,-.2314;-1.7633,1.6659,-.2089;-3.1875,1.9632,.3404; 1.6786584 0.9118551 0.7788743 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.38891824e-01 -7.01729560e-01 6.22702139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001060965 -0.004997873 0.000362190 0.001035023 0.002538127 0.000214649 -0.002794009 0.001922110 -0.000850196 -0.001724097 -0.001045182 0.001836101 0.002815837 0.000978232 0.002017968 -0.000662294 -0.003812844 -0.002023919 -0.000040749 -0.001717890 -0.001154684 0.002944678 0.001761210 0.001935736 -0.002830606 0.002581434 -0.002145033 -0.002290508 0.002367690 0.000498535 0.000416412 0.001652554 -0.003191370 0.001879886 -0.000767360 0.000246917 0.001780051 0.001119856 0.004089115 -0.000781254 0.000660151 -0.002207526 -0.001519985 -0.002788020 -0.001490443 0.001676274 0.003298995 -0.001261977 0.000903642 -0.002510041 0.002972834 -0.003138590 -0.001741820 -0.000995850 -0.002079442 -0.000017327 -0.002422196 0.002393618 -0.001773503 0.000701213 0.000955150 0.002291500 0.002867936 0.004997873 0.002075457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322550619319 -535.322551383607 -0.000000764288 -535.322551381160 0.000000002447 -535.322551395064 -0.000000013904 -535.322551395412 -0.000000000348 -535.322551395419 -0.000000000007 -535.322551395418 0.000000000001 -535.322551395 7 5.336075182274e+02 -2.057010310203e+03 5.927597228746e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5775.400S Mon Apr 24 08:32:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.748494 0.405313 0.307813 0.347833 -0.593896 0.317385 -0.569091 0.283306 0.324629 0.338014 -0.815037 0.431999 -0.738328 0.392197 0.298321 -0.609013 0.254542 0.357571 -0.623974 0.376969 0.261940 0.00000 -19.14329 -19.13970 -19.13465 -19.12750 -19.12016 -19.11845 -19.11750 -1.03805 -1.03153 -1.02184 -1.01593 -1.01189 -1.00770 -0.99568 -0.56578 -0.55811 -0.54900 -0.53930 -0.52882 -0.52505 -0.52297 -0.44455 -0.42505 -0.41979 -0.39922 -0.39654 -0.39174 -0.36935 -0.34099 -0.33738 -0.33039 -0.32849 -0.32086 -0.31276 -0.31050 -0.00306 0.01905 0.03751 0.04853 0.07232 0.07736 0.09942 0.11361 0.11956 0.12564 0.13167 0.14666 0.15078 0.15712 0.16690 0.17261 0.18646 0.19042 0.20158 0.20408 0.21228 0.21784 0.21971 0.22492 0.22690 0.24094 0.24255 0.24720 0.25646 0.26348 0.27121 0.27833 0.29136 0.30730 0.31346 0.31445 0.34707 0.39289 0.40496 0.43280 0.47524 0.49293 0.49830 0.50153 0.52012 0.53340 0.53864 0.54989 0.56523 0.57317 0.57740 0.59773 0.61331 0.62299 0.62882 0.64101 0.90002 0.93102 0.93844 0.94237 0.95455 0.97157 0.99426 1.00421 1.00508 1.00829 1.02074 1.02837 1.04294 1.05273 1.05843 1.06596 1.07569 1.08803 1.10215 1.12509 1.18691 1.19908 1.23751 1.24136 1.26432 1.26731 1.28715 1.30372 1.32147 1.33078 1.34827 1.35914 1.38027 1.38922 1.40552 1.41801 1.44495 1.46936 1.49129 1.50714 1.52605 1.53661 1.58139 1.58346 1.61146 1.61715 1.64847 1.66325 1.70032 1.72433 1.72555 1.76130 1.76951 1.80229 1.84609 1.86378 2.00971 2.01151 2.02528 2.03157 2.11854 2.17383 2.17642 2.24297 2.25031 2.28455 2.29783 2.34498 2.35902 2.40738 2.45154 2.46332 2.48111 2.49697 2.60944 2.62853 2.64114 2.65907 2.69067 2.73149 2.74560 2.76108 2.81951 2.84226 3.05714 3.06940 3.08308 3.10491 3.11495 3.11751 3.12522 3.14966 3.15695 3.16608 3.18174 3.18455 3.18999 3.20848 3.30187 3.30864 3.31305 3.31734 3.32989 3.35476 3.38258 3.65932 3.68245 3.69705 3.70667 3.71655 3.76162 3.78923 3.89370 3.89848 3.90166 3.91391 3.92547 3.93654 3.97026 4.96931 4.97492 4.98631 5.00198 5.02401 5.05733 5.08205 5.34775 5.36861 5.37921 5.41546 5.43457 5.45802 5.49523 5.61638 5.63178 5.64124 5.65213 5.66673 5.68151 5.70565 49.85427 49.86810 49.88888 49.90547 49.91842 49.92034 49.98320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725684 0.387610 0.312889 0.348901 -0.592044 0.309357 -0.582314 0.299665 0.324478 0.324148 -0.782712 0.411420 -0.713748 0.379202 0.300112 -0.632054 0.267425 0.357907 -0.651570 0.381086 0.275923 -0.00000 -1.49475500e-01 -5.61866991e-01 5.43667885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3799 -1.4281 1.3819 2.0232 -29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398 12.4615 2.9771 -15.4386 -1.3561 -0.2371 4.0398 -3.3482 -11.4372 -2.2095 -5.1477 -12.6033 25.9783 2.3579 6.1938 6.1512 3.4540 -797.8226 -433.8099 -347.5861 8.5442 4.2169 -24.9638 18.9845 1.8197 -1.1485 -140.8922 -226.6687 -132.8562 60.0498 -6.4884 2.1156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3225514 2.344E-9 1.705E-5 -1.6529156,8.6782227,-7.0253071,-2.6469263,6.5568295,2.7591929 C01 [X(H14O7)] -0.7439239 -0.0807248 0.2714276 0.000008330 -0.000005314 -0.000015154 -0.000005252 0.000000763 0.000004852 -0.000004050 0.000000083 -0.000002815 0.000013062 -0.000011377 0.000007780 -0.000001641 0.000000873 0.000008914 -0.000004762 -0.000001981 -0.000003883 -0.000013411 -0.000011220 -0.000054019 0.000027554 -0.000003431 0.000031793 -0.000005811 0.000002133 -0.000005655 -0.000030243 0.000020422 0.000031388 0.000022356 0.000028273 -0.000003530 -0.000022376 -0.000020403 -0.000013552 0.000021642 -0.000012298 0.000024433 0.000006999 0.000008361 -0.000013903 -0.000012470 0.000005699 -0.000004850 0.000015930 0.000035872 0.000024307 0.000001434 -0.000014960 -0.000001751 -0.000020554 -0.000026336 -0.000015576 0.000025890 -0.000012222 -0.000022834 -0.000011033 0.000015360 0.000015921 -0.000011592 0.000001703 0.000008136 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1832;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF16 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1831;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; Optimization 7H2O-solo/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 4 5 5 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 5 11 6 9 8 10 14 12 20 16 14 15 18 17 18 20 21 0.9867 0.9614 1.9709 1.7532 1.7935 0.9849 0.9707 0.9718 0.9757 0.9725 1.6958 0.9744 1.7736 1.9098 0.9947 0.9616 1.8732 0.9611 0.9771 0.9813 0.9612 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 2 2 3 4 4 6 8 8 10 1 4 4 12 11 14 14 15 12 12 17 13 2 2 20 11 1 1 1 5 5 5 7 7 7 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 20 3 10 10 6 9 9 10 14 14 7 12 20 20 16 15 18 18 17 18 18 16 20 21 21 19 106.9906 100.0587 125.915 100.3045 99.6372 105.5432 102.7294 97.8074 111.6743 152.4245 104.3536 102.3223 151.0581 147.7585 107.0815 101.548 122.2163 125.9527 100.7288 106.4311 162.4034 103.1704 124.5715 106.3646 155.2487 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 A26 A27 A28 A29 A30 A31 1 5 7 1 5 7 2 4 14 2 4 14 19 11 13 19 11 13 4 2 4 4 2 4 -1 -1 -1 -2 -2 -2 165.5108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4163 164.0066 172.6303 192.3823 181.3373 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 3 3 10 10 2 3 6 6 9 9 8 14 8 8 10 10 4 20 4 12 11 11 14 15 12 17 2 21 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 13 13 16 16 19 19 19 19 19 19 10 10 11 11 11 11 10 10 13 13 13 13 12 12 20 20 16 16 18 18 18 18 20 20 20 21 20 21 7 7 12 20 12 20 1 1 15 18 15 18 16 16 19 19 17 18 16 16 13 13 11 11 -178.0617 64.1041 -45.832 -163.6663 54.178 173.8424 -45.4354 141.1745 -152.0217 34.5882 -25.8613 78.004 -155.9832 -25.5649 99.4239 -130.1578 41.9702 -161.4003 -35.8544 167.3089 -112.5676 6.9747 33.9066 152.7952 10.6359 143.3924 -6.5977 125.9404 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 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. 0.00035 0.00053 0.00096 0.00128 0.00132 0.00270 0.00308 0.00389 0.00430 0.00509 0.00652 0.00818 0.01058 0.01182 0.01251 0.01430 0.01522 0.01634 0.01720 0.01767 0.01875 0.01970 0.02131 0.02247 0.02421 0.02519 0.02594 0.03275 0.03571 0.04027 0.04996 0.05963 0.07088 0.07235 0.07654 0.07760 0.08129 0.09440 0.10009 0.11117 0.14383 0.38777 0.42335 0.43454 0.45884 0.46316 0.47355 0.48876 0.49080 0.49390 0.49875 0.53304 0.54205 0.54221 0.54311 0.54436 0.60439 Angle between quadratic step and forces= 64.76 degrees. 1 2 3 0.00159350 0.00000351 0.00000000 0.00000389 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.86453 1.81680 3.72448 3.31304 3.38928 1.86118 1.83427 1.83640 1.84374 1.83774 3.20461 1.84141 3.35161 3.60891 1.87964 1.81720 3.53983 1.81613 1.84636 1.85436 1.81633 1.86734 1.74635 2.19763 1.75064 1.73900 1.84208 1.79297 1.70706 1.94909 2.66031 1.82131 1.78586 2.63646 2.57887 1.86892 1.77235 2.13308 2.19829 1.75805 1.85757 2.83447 1.80066 2.17418 1.85641 2.70960 2.88871 2.97433 2.86245 3.01297 3.35771 3.16493 -3.10776 1.11883 -0.79992 -2.85652 0.94559 3.03412 -0.79300 2.46396 -2.65328 0.60368 -0.45137 1.36143 -2.72242 -0.44619 1.73527 -2.27168 0.73252 -2.81697 -0.62578 2.92009 -1.96468 0.12173 0.59178 2.66678 0.18563 2.50267 -0.11515 2.19808 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00374 0.00008 0.00120 -0.00007 0.00002 -0.00003 0.00006 0.00016 -0.00009 0.00004 0.00058 -0.00159 0.00008 0.00001 -0.00041 -0.00000 0.00005 -0.00005 0.00003 0.00010 0.00006 -0.00049 -0.00052 0.00043 -0.00006 -0.00014 -0.00042 -0.00037 0.00213 -0.00024 -0.00047 0.00113 0.00124 -0.00014 0.00010 0.00151 0.00302 0.00125 0.00018 -0.00188 0.00022 -0.00196 -0.00011 0.00003 0.00008 -0.00031 0.00012 0.00023 0.00034 -0.00030 0.00125 0.00236 0.00074 0.00185 -0.00233 -0.00243 0.00149 0.00022 0.00157 0.00030 0.00201 0.00135 -0.00201 0.00004 -0.00165 0.00040 0.00016 0.00189 -0.00100 -0.00274 -0.00380 -0.00046 0.00141 0.00218 -0.00078 0.00357 0.00029 -0.00198 0.00003 0.00001 -0.00374 0.00008 0.00120 -0.00007 0.00002 -0.00003 0.00006 0.00016 -0.00009 0.00004 0.00058 -0.00159 0.00008 0.00001 -0.00041 -0.00000 0.00005 -0.00005 0.00003 0.00010 0.00006 -0.00049 -0.00052 0.00043 -0.00006 -0.00014 -0.00042 -0.00037 0.00213 -0.00024 -0.00047 0.00113 0.00124 -0.00014 0.00010 0.00151 0.00302 0.00125 0.00018 -0.00188 0.00022 -0.00196 -0.00011 0.00003 0.00008 -0.00031 0.00012 0.00023 0.00034 -0.00030 0.00125 0.00236 0.00074 0.00185 -0.00233 -0.00243 0.00149 0.00022 0.00157 0.00030 0.00201 0.00135 -0.00201 0.00004 -0.00165 0.00040 0.00016 0.00189 -0.00100 -0.00274 -0.00380 -0.00046 0.00141 0.00218 -0.00078 0.00357 0.00029 -0.00198 1.86456 1.81681 3.72074 3.31312 3.39048 1.86111 1.83429 1.83637 1.84380 1.83790 3.20453 1.84145 3.35219 3.60731 1.87972 1.81721 3.53942 1.81613 1.84642 1.85432 1.81636 1.86744 1.74641 2.19715 1.75012 1.73943 1.84202 1.79282 1.70664 1.94871 2.66244 1.82107 1.78539 2.63759 2.58011 1.86879 1.77245 2.13458 2.20131 1.75930 1.85775 2.83260 1.80088 2.17222 1.85630 2.70963 2.88878 2.97401 2.86258 3.01319 3.35804 3.16464 -3.10652 1.12119 -0.79918 -2.85466 0.94326 3.03169 -0.79151 2.46418 -2.65171 0.60398 -0.44935 1.36278 -2.72443 -0.44615 1.73362 -2.27129 0.73267 -2.81507 -0.62678 2.91735 -1.96847 0.12127 0.59319 2.66896 0.18485 2.50624 -0.11486 2.19609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.005918 0.001594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252967e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3398379917 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193202857 0.000000 0.986668 0.000000 0.961409 1.565952 0.000000 3.167420 2.959259 4.109849 0.000000 2.876050 3.147247 3.660880 1.793529 0.000000 3.293791 3.714370 4.075007 2.186719 0.970656 0.000000 2.868475 3.109038 3.611747 2.942001 3.411971 3.141263 0.000000 2.964239 2.919473 3.825064 2.254328 3.205383 3.104963 0.975665 0.000000 1.973690 2.399125 2.703715 2.178224 0.971780 1.546626 3.137107 3.073986 0.000000 1.970912 2.353147 2.651752 3.007484 3.180678 3.085392 0.972489 1.521774 2.647985 0.000000 3.537166 3.145720 4.476176 0.984892 2.754949 3.043705 2.866406 1.965890 3.009947 3.097902 0.000000 4.394911 4.087254 5.349188 1.547697 3.191264 3.268978 3.211286 2.342304 3.646309 3.672668 0.974433 0.000000 4.363791 4.805198 5.151620 3.150728 2.892687 2.011750 2.665929 2.877603 3.252536 3.144609 3.553088 3.387550 0.000000 3.729982 4.154338 4.510032 2.964889 2.952981 2.250162 1.695808 2.068140 3.055248 2.244921 3.217505 3.221185 0.994663 0.000000 5.012554 5.556106 5.712344 4.108553 3.694651 2.755031 3.221208 3.620648 3.988306 3.703380 4.493880 4.293723 0.961623 1.573523 0.000000 5.667969 5.615634 6.618022 2.921257 3.896254 3.524500 3.872443 3.332438 4.562469 4.570977 2.782920 1.909753 2.820044 3.095332 3.490035 0.000000 6.383875 6.340331 7.331623 3.489740 4.284291 3.917501 4.769090 4.244782 5.073055 5.421524 3.473321 2.593445 3.349084 3.826590 3.930168 0.961057 0.000000 5.251493 5.364298 6.170183 2.861245 3.443168 2.874315 3.393414 3.069477 4.075331 4.074462 2.950106 2.301416 1.873196 2.290023 2.520753 0.977053 1.552251 0.000000 2.714688 1.753185 3.266563 2.952792 3.936163 4.583637 3.790226 3.180344 3.536852 3.395162 2.696219 3.625156 5.547058 4.925699 6.412321 5.463633 6.166268 5.521231 0.000000 3.004364 2.195575 3.755481 2.204817 3.534407 4.106701 3.412492 2.627926 3.353324 3.244278 1.773594 2.668327 4.932455 4.379976 5.836265 4.537265 5.230126 4.674404 0.981287 0.000000 3.396562 2.431016 3.846753 3.434739 4.379364 5.140328 4.714155 4.061276 4.049333 4.312974 3.225080 4.109255 6.283445 5.743165 7.179594 5.993870 6.606269 6.136044 0.961159 1.555065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2252,-1.2859,.1071;-2.5671,-.3649,.0159;-2.9881,-1.8709,.0992;.0287,.8377,.7728;.0218,-.6439,1.7837;.7916,-1.1077,1.4171;.0271,-.8731,-1.6206;-.0185,.0611,-1.343;-.7549,-1.0924,1.4095;-.7809,-1.2513,-1.2335;-.0154,1.4748,.0231;.898,1.8011,-.0706;2.1349,-1.3525,-.0603;1.4078,-1.3087,-.7377;2.7058,-2.0864,-.3058;2.7643,1.3963,-.0865;3.4089,1.6806,.5672;2.7391,.4205,-.0436;-2.6974,1.3659,-.2314;-1.7633,1.6659,-.2089;-3.1875,1.9632,.3404; 1.6786584 0.9118551 0.7788743 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. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322551395429 -535.322551395 1 5.336075139028e+02 -2.057010310456e+03 5.927597274521e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.16D+01 1.33D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 2.06D+00 2.91D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.70D-02 1.78D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.47D-05 1.56D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.84D-08 3.85D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.86D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.335 -0.151 61.497 0.235 0.143 54.029 76.486 0.297 73.194 0.376 0.693 65.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1690.100S Mon Apr 24 08:35:50 2023 -19.14329 -19.13970 -19.13465 -19.12750 -19.12016 -19.11845 -19.11749 -1.03805 -1.03153 -1.02184 -1.01593 -1.01189 -1.00770 -0.99568 -0.56578 -0.55811 -0.54900 -0.53930 -0.52882 -0.52505 -0.52297 -0.44455 -0.42505 -0.41979 -0.39922 -0.39654 -0.39174 -0.36935 -0.34099 -0.33738 -0.33039 -0.32849 -0.32086 -0.31276 -0.31050 -0.00306 0.01905 0.03751 0.04853 0.07232 0.07736 0.09942 0.11361 0.11956 0.12564 0.13167 0.14666 0.15078 0.15712 0.16690 0.17261 0.18646 0.19042 0.20158 0.20408 0.21228 0.21784 0.21971 0.22492 0.22690 0.24094 0.24255 0.24720 0.25646 0.26348 0.27121 0.27833 0.29136 0.30730 0.31346 0.31445 0.34707 0.39289 0.40496 0.43280 0.47524 0.49293 0.49830 0.50153 0.52012 0.53340 0.53864 0.54989 0.56523 0.57317 0.57740 0.59773 0.61331 0.62299 0.62882 0.64101 0.90002 0.93102 0.93844 0.94237 0.95455 0.97157 0.99426 1.00421 1.00508 1.00829 1.02074 1.02837 1.04294 1.05273 1.05843 1.06596 1.07569 1.08803 1.10215 1.12509 1.18691 1.19908 1.23751 1.24136 1.26432 1.26731 1.28715 1.30372 1.32147 1.33078 1.34827 1.35914 1.38027 1.38922 1.40552 1.41801 1.44495 1.46936 1.49129 1.50714 1.52605 1.53661 1.58139 1.58346 1.61146 1.61715 1.64847 1.66325 1.70032 1.72433 1.72555 1.76130 1.76951 1.80229 1.84609 1.86378 2.00971 2.01151 2.02528 2.03157 2.11854 2.17383 2.17642 2.24297 2.25031 2.28455 2.29783 2.34498 2.35902 2.40738 2.45154 2.46332 2.48111 2.49697 2.60944 2.62853 2.64114 2.65907 2.69067 2.73149 2.74560 2.76108 2.81951 2.84226 3.05714 3.06940 3.08308 3.10491 3.11495 3.11751 3.12522 3.14966 3.15695 3.16608 3.18174 3.18455 3.18999 3.20848 3.30187 3.30864 3.31305 3.31734 3.32989 3.35476 3.38258 3.65932 3.68245 3.69705 3.70667 3.71655 3.76162 3.78923 3.89370 3.89848 3.90166 3.91391 3.92547 3.93654 3.97026 4.96931 4.97492 4.98631 5.00198 5.02401 5.05733 5.08205 5.34775 5.36861 5.37921 5.41546 5.43457 5.45802 5.49523 5.61638 5.63178 5.64124 5.65213 5.66673 5.68151 5.70565 49.85428 49.86811 49.88888 49.90547 49.91842 49.92034 49.98320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725684 0.387610 0.312889 0.348901 -0.592044 0.309357 -0.582314 0.299665 0.324478 0.324148 -0.782712 0.411420 -0.713747 0.379202 0.300112 -0.632054 0.267425 0.357907 -0.651570 0.381086 0.275923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.025185 0.041792 0.041499 -0.022391 -0.034434 -0.006721 0.005439 -0.00000 -1.49475453e-01 -5.61866855e-01 5.43668077e-01 6.83345884e+01 -1.51489049e-01 6.14970759e+01 2.34532519e-01 1.43128575e-01 5.40288077e+01 -4.6003 -0.0017 -0.0012 -0.0005 2.4840 4.3719 50.7692 52.8970 73.8291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7686 52.8953 73.8285 92.2427 111.1337 144.1632 159.5127 164.1275 179.5894 197.2007 206.2319 214.8379 234.0918 242.6990 257.4370 278.3711 284.8432 304.7029 322.6306 400.1872 413.2390 448.0887 458.0064 509.7420 518.1300 579.3863 624.5178 669.0503 699.4727 710.4334 727.8565 784.7522 835.6124 883.7051 959.3228 1005.7294 1638.9299 1642.5615 1653.8890 1672.5017 1680.8973 1721.1762 1732.9088 3234.1673 3378.6262 3424.2910 3513.9748 3573.2274 3622.8131 3658.6469 3667.7427 3696.0685 3741.7340 3881.1570 3885.9304 3889.5913 3891.7173 5.1151 4.4110 5.8927 7.1507 7.3307 5.1787 6.1583 5.5981 5.6345 1.3305 3.6455 4.8233 4.3939 1.4557 2.7971 1.3780 5.3997 3.6176 1.1254 1.0602 1.0367 1.0335 1.0476 1.0449 1.0839 1.0693 1.0415 1.0685 1.0625 1.0576 1.0732 1.0468 1.0472 1.0621 1.0649 1.0427 1.0766 1.0749 1.0731 1.0681 1.0714 1.0701 1.0703 1.0669 1.0644 1.0643 1.0625 1.0600 1.0583 1.0596 1.0522 1.0699 1.0825 1.0663 1.0672 1.0680 1.0694 0.0078 0.0073 0.0189 0.0358 0.0533 0.0634 0.0923 0.0888 0.1071 0.0305 0.0914 0.1312 0.1419 0.0505 0.1092 0.0629 0.2581 0.1979 0.0690 0.1000 0.1043 0.1223 0.1295 0.1600 0.1714 0.2115 0.2393 0.2818 0.3063 0.3145 0.3350 0.3798 0.4308 0.4887 0.5774 0.6214 1.7039 1.7087 1.7295 1.7603 1.7835 1.8677 1.8937 6.5753 7.1586 7.3526 7.7300 7.9742 8.1837 8.3569 8.3394 8.6113 8.9293 9.4639 9.4947 9.5203 9.5432 5.9612 5.4831 2.5281 1.6715 2.0254 1.1271 4.4482 16.6675 4.7050 84.9388 9.5520 7.4709 28.3732 50.7719 106.3402 32.7996 28.2377 7.2853 12.8170 52.0404 63.7161 0.6942 83.2353 103.5587 31.0314 85.4768 75.3530 564.8773 165.5098 115.1852 245.9887 116.3120 60.2214 225.0003 65.9686 97.1183 75.5479 66.9714 183.8878 9.6134 50.0145 41.6801 72.1203 846.2050 246.3526 950.6379 747.9900 248.3139 645.7255 340.4161 193.8100 238.9423 555.3160 61.6690 65.9125 77.0194 74.7119 0.00 -0.01 0.04 -0.00 -0.02 -0.05 0.01 -0.02 0.04 0.00 0.01 0.26 0.01 -0.12 0.11 0.00 -0.09 0.04 -0.03 0.15 0.08 -0.03 0.12 0.17 0.00 -0.07 0.06 -0.02 0.10 0.05 -0.00 0.05 0.30 0.02 -0.03 0.21 -0.01 -0.00 -0.02 -0.03 0.05 0.01 -0.04 -0.02 -0.05 -0.04 -0.02 -0.20 0.14 0.04 -0.41 -0.00 -0.02 -0.13 0.07 -0.05 -0.28 0.06 -0.04 -0.05 -0.12 0.06 -0.54 -0.00 0.01 0.20 -0.01 -0.01 0.09 0.00 0.00 0.30 0.01 0.00 -0.04 0.13 0.02 -0.02 0.09 0.00 -0.09 -0.14 -0.01 -0.03 -0.11 -0.01 -0.02 0.09 0.03 0.07 -0.10 -0.01 0.05 0.00 -0.00 -0.04 -0.00 0.02 -0.01 -0.01 0.01 -0.19 -0.06 0.02 -0.14 -0.00 0.04 -0.26 0.02 0.01 0.26 -0.18 -0.13 0.52 -0.02 0.00 0.08 0.02 -0.04 -0.20 0.01 -0.02 -0.13 -0.08 0.08 -0.41 0.17 -0.13 -0.02 0.07 -0.17 0.01 0.24 -0.22 -0.03 -0.00 0.19 -0.01 0.02 0.23 0.02 0.02 0.21 0.04 0.01 0.23 -0.10 0.02 0.21 -0.03 0.03 0.17 0.06 0.03 0.19 -0.09 -0.01 0.19 -0.01 0.01 0.13 -0.04 -0.19 -0.13 0.03 -0.13 0.02 -0.02 -0.28 -0.20 0.05 0.03 -0.19 0.03 0.09 -0.23 -0.02 -0.04 -0.19 0.04 -0.03 -0.19 0.04 -0.07 -0.06 -0.01 -0.08 -0.22 0.03 -0.13 -0.19 0.00 -0.05 -0.16 0.02 -0.17 -0.14 -0.02 0.12 -0.01 -0.00 -0.21 0.00 0.02 -0.20 0.00 0.04 -0.18 0.00 -0.04 -0.16 0.00 -0.03 -0.20 -0.01 0.02 -0.16 -0.02 -0.01 0.22 -0.03 -0.03 0.23 -0.04 0.01 -0.15 0.22 0.01 -0.16 0.17 0.02 -0.17 0.20 0.05 0.25 0.14 -0.03 0.17 0.06 0.09 0.11 0.14 -0.03 0.22 -0.15 0.04 0.22 -0.12 0.02 0.20 -0.09 -0.03 -0.24 -0.11 -0.02 -0.20 -0.10 -0.01 -0.25 -0.10 -0.08 0.01 0.20 -0.04 -0.05 0.06 -0.27 -0.03 0.00 -0.16 -0.01 0.02 0.32 -0.02 0.04 0.27 -0.04 -0.00 -0.21 -0.04 0.02 0.26 0.01 0.27 0.01 0.04 0.17 -0.04 0.24 -0.08 -0.07 0.14 -0.06 0.05 0.22 -0.06 -0.17 0.09 -0.07 0.01 0.09 -0.09 0.02 0.11 -0.07 -0.03 -0.05 -0.08 0.02 -0.07 -0.01 -0.04 -0.06 -0.07 -0.01 -0.04 0.01 0.28 -0.06 -0.01 0.19 -0.03 0.00 0.51 -0.04 -0.11 -0.08 -0.20 -0.07 -0.09 -0.19 -0.12 0.01 0.17 0.24 -0.10 0.11 0.17 0.14 -0.20 -0.02 -0.16 0.18 0.09 -0.26 0.01 -0.13 -0.11 0.01 -0.08 -0.02 0.09 -0.01 0.04 0.15 0.07 -0.01 0.09 -0.00 0.00 0.05 -0.03 -0.02 0.13 0.04 -0.14 0.08 -0.03 0.05 -0.08 -0.01 -0.01 -0.08 -0.02 -0.05 -0.07 0.06 -0.07 -0.09 -0.00 -0.04 -0.16 -0.03 -0.02 -0.04 -0.06 -0.12 0.04 -0.08 -0.02 0.24 -0.09 -0.03 0.22 -0.03 -0.17 -0.03 0.06 0.02 -0.02 0.05 0.04 0.21 -0.10 0.06 -0.04 0.06 -0.00 -0.03 -0.07 -0.02 -0.08 0.05 -0.01 -0.12 0.02 0.15 -0.06 0.05 0.08 -0.20 -0.08 0.27 0.34 0.06 -0.03 0.28 -0.01 0.06 0.21 0.07 0.03 -0.30 0.03 -0.05 -0.31 0.01 -0.02 -0.30 0.02 -0.04 0.05 0.03 -0.08 -0.04 -0.00 -0.09 0.10 -0.04 -0.12 -0.07 0.05 0.09 -0.17 0.09 0.29 -0.14 0.10 0.34 -0.01 -0.03 0.01 -0.02 -0.04 0.03 -0.12 0.11 0.17 0.01 -0.05 0.04 -0.02 -0.04 0.01 0.01 -0.11 -0.01 0.17 0.09 -0.21 0.06 0.06 -0.10 0.19 0.15 -0.35 0.18 -0.13 -0.01 0.04 -0.25 0.17 0.11 -0.14 -0.13 -0.20 0.01 -0.01 -0.20 0.01 -0.05 -0.15 -0.06 0.10 -0.16 -0.10 -0.10 -0.11 -0.09 -0.06 -0.18 -0.07 -0.32 0.04 -0.04 -0.08 0.15 0.03 0.15 0.13 0.03 0.10 0.02 0.25 0.17 -0.01 0.19 0.39 0.14 -0.04 0.27 0.01 0.13 0.02 0.09 -0.19 -0.21 0.09 -0.17 -0.16 0.00 0.04 -0.02 -0.06 0.12 0.03 -0.02 0.05 -0.13 -0.16 -0.06 0.01 -0.20 0.01 0.02 -0.08 -0.06 -0.01 0.06 0.03 -0.00 0.07 -0.02 -0.08 0.13 0.09 0.01 -0.06 -0.02 -0.01 -0.04 -0.01 -0.01 -0.07 -0.00 -0.02 0.02 -0.02 0.03 0.02 0.06 0.02 0.02 0.06 0.03 -0.00 -0.02 -0.04 0.03 -0.02 -0.03 0.02 0.03 0.04 -0.00 -0.01 -0.03 -0.00 -0.04 0.01 -0.05 0.12 0.12 0.02 -0.03 -0.03 0.03 -0.02 -0.03 -0.02 -0.07 -0.01 -0.02 0.03 0.08 0.69 0.10 -0.65 0.06 0.03 0.11 0.00 -0.00 -0.00 0.01 -0.02 0.03 0.00 -0.00 0.00 0.15 0.06 0.01 0.12 0.05 0.02 0.17 0.03 -0.05 -0.02 -0.02 -0.07 -0.01 -0.10 -0.10 0.04 -0.03 -0.09 -0.06 -0.01 0.12 -0.05 0.02 0.01 0.02 -0.12 -0.14 -0.04 0.03 0.21 -0.00 -0.00 -0.07 -0.01 0.02 0.01 -0.05 0.25 0.03 -0.09 0.21 0.05 0.00 0.30 -0.02 -0.04 -0.20 0.05 0.45 -0.15 -0.46 -0.09 -0.20 0.14 -0.02 -0.00 -0.02 -0.02 0.03 -0.04 0.01 -0.09 0.09 0.22 0.11 -0.03 0.13 0.08 -0.05 0.28 0.02 -0.17 0.03 -0.05 -0.07 -0.12 -0.04 -0.02 -0.11 -0.09 0.06 -0.11 0.07 0.21 0.01 0.07 0.22 -0.11 -0.01 -0.09 -0.10 0.14 0.29 0.04 -0.08 -0.10 -0.01 0.05 -0.00 -0.05 -0.21 -0.06 -0.11 -0.10 0.02 -0.14 -0.25 -0.18 0.04 0.21 0.02 0.19 0.18 -0.12 0.09 0.21 -0.05 -0.03 -0.05 -0.03 -0.03 -0.03 -0.08 0.06 -0.21 0.23 -0.02 -0.06 0.07 0.02 -0.05 0.04 -0.03 -0.04 -0.26 0.03 0.28 -0.16 0.00 -0.23 0.17 -0.00 -0.18 0.10 -0.02 -0.01 -0.08 0.05 0.03 -0.25 0.01 -0.21 0.15 0.01 0.08 0.08 0.11 0.27 -0.15 0.16 0.13 -0.13 0.03 -0.04 0.03 0.05 -0.02 0.02 0.04 -0.02 -0.01 -0.05 0.03 0.03 0.11 0.13 -0.19 -0.00 0.03 0.12 -0.06 0.05 -0.04 -0.07 0.07 -0.25 0.16 -0.16 0.37 -0.06 0.09 0.02 0.02 0.12 -0.09 -0.09 0.14 -0.11 0.02 -0.04 0.03 0.03 0.03 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.02 0.04 0.01 -0.01 0.00 0.03 0.03 0.02 0.02 0.00 0.00 -0.02 0.04 0.01 -0.03 0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.01 0.01 0.04 -0.00 -0.01 -0.01 -0.07 -0.01 0.06 0.00 -0.01 -0.00 -0.00 -0.09 -0.06 0.03 -0.18 -0.17 0.33 -0.51 0.67 0.06 -0.21 0.02 0.08 -0.21 -0.08 0.03 -0.16 0.34 -0.03 -0.01 0.08 -0.02 0.04 -0.05 0.02 0.09 -0.04 -0.00 -0.01 0.03 -0.09 -0.05 0.17 0.02 -0.01 -0.07 0.02 -0.16 -0.08 0.01 -0.03 0.06 0.02 -0.07 0.05 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 0.03 -0.00 0.01 0.00 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.04 0.23 -0.09 0.02 0.05 -0.18 0.35 -0.13 0.63 -0.00 0.04 -0.09 -0.06 0.02 -0.07 -0.02 0.05 0.86 0.10 0.08 0.04 0.02 -0.02 0.02 0.04 -0.01 0.05 -0.05 0.01 -0.00 -0.12 -0.04 0.15 0.04 0.13 -0.22 -0.09 -0.11 -0.21 0.07 0.02 -0.01 0.08 -0.01 -0.07 0.02 -0.00 0.03 0.01 -0.02 0.05 0.04 0.02 -0.00 -0.03 -0.00 0.01 0.00 0.04 -0.04 -0.00 -0.00 0.03 -0.04 -0.04 0.01 -0.04 -0.04 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.08 0.02 0.00 -0.05 0.02 0.24 0.09 0.11 0.06 -0.01 -0.02 0.02 -0.08 0.02 -0.20 0.33 -0.12 0.13 0.29 -0.11 0.13 -0.07 0.09 0.03 0.26 -0.12 -0.02 0.14 0.05 0.02 0.14 0.09 0.10 -0.27 0.04 -0.19 -0.27 -0.03 -0.23 -0.24 0.03 -0.06 -0.04 0.05 0.01 0.08 -0.18 -0.01 -0.19 0.04 -0.16 -0.08 -0.04 0.01 -0.09 -0.01 0.01 -0.12 0.01 -0.08 0.03 0.01 0.03 -0.12 -0.05 0.06 0.16 -0.16 -0.53 0.18 -0.07 0.08 -0.01 0.08 -0.09 -0.04 0.01 -0.07 -0.08 -0.02 -0.06 0.11 -0.01 -0.05 -0.04 0.07 -0.00 -0.06 0.12 0.13 0.30 -0.05 0.09 0.36 -0.21 0.11 0.05 0.01 0.03 0.07 -0.05 0.01 0.03 -0.04 0.14 -0.12 -0.01 0.00 -0.18 0.12 0.01 -0.00 -0.01 0.04 -0.17 0.00 -0.00 -0.16 -0.06 0.01 -0.17 0.15 -0.15 0.01 0.01 -0.00 0.02 0.01 0.01 -0.01 0.03 0.03 -0.09 0.05 0.03 -0.01 -0.02 0.02 0.00 0.18 -0.21 -0.01 0.00 0.01 -0.00 -0.01 0.05 0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.11 -0.01 0.04 0.04 -0.05 0.07 -0.02 -0.08 -0.43 -0.53 0.58 -0.01 -0.01 0.01 -0.04 0.09 -0.00 0.22 -0.02 -0.08 0.01 -0.01 0.01 0.00 0.02 -0.04 0.01 0.02 -0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.00 0.01 0.00 0.01 -0.00 -0.04 -0.06 -0.02 0.02 -0.01 0.01 -0.09 -0.00 -0.05 -0.04 0.04 0.05 0.07 -0.08 0.05 -0.01 0.01 0.02 0.06 -0.23 -0.15 -0.03 -0.01 -0.02 -0.03 0.21 -0.00 -0.10 0.01 -0.25 0.02 -0.03 -0.00 -0.18 0.61 -0.09 0.32 -0.01 0.49 -0.00 -0.01 0.01 0.01 -0.03 -0.06 0.05 0.06 -0.02 -0.00 0.02 -0.01 -0.33 -0.10 0.10 0.24 -0.30 0.07 -0.00 0.01 0.02 0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.00 -0.00 0.00 0.16 0.03 -0.11 -0.02 0.09 -0.07 -0.04 0.18 0.11 -0.03 0.00 0.01 -0.04 0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 0.04 0.02 0.05 0.01 0.00 0.00 0.02 -0.04 0.00 -0.04 0.00 -0.01 -0.01 -0.01 0.01 0.11 -0.35 -0.32 0.45 0.40 -0.02 -0.02 -0.00 -0.00 0.00 0.02 0.10 -0.03 0.02 0.07 -0.08 -0.10 -0.07 -0.02 0.01 -0.01 0.27 0.17 0.40 0.02 -0.01 0.00 0.06 0.08 -0.31 0.26 -0.27 -0.26 -0.05 0.17 0.05 0.01 -0.00 0.01 0.04 -0.06 0.11 0.01 0.00 0.01 -0.19 0.18 0.22 -0.29 -0.15 -0.25 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.11 -0.01 -0.16 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.16 0.08 0.17 -0.11 0.17 -0.23 -0.16 0.13 0.11 -0.01 -0.00 -0.00 0.18 0.23 0.10 -0.00 0.00 -0.01 -0.11 -0.12 0.41 0.18 -0.22 -0.14 -0.03 -0.23 -0.30 -0.00 0.02 0.00 0.07 -0.16 -0.01 -0.02 -0.01 -0.00 -0.00 -0.11 -0.03 0.14 0.11 0.01 0.01 0.01 0.01 0.04 0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.03 0.02 -0.01 -0.04 -0.31 0.17 0.21 -0.08 0.00 -0.02 -0.03 0.17 0.05 0.08 -0.16 0.18 0.25 -0.28 -0.08 -0.05 -0.01 0.01 0.00 0.03 0.18 -0.15 -0.01 0.01 0.01 0.28 0.08 -0.22 0.03 -0.18 0.16 -0.05 0.30 0.23 0.00 -0.01 -0.00 0.09 -0.17 0.25 -0.02 -0.01 -0.01 0.09 -0.21 -0.13 0.28 0.16 0.16 0.01 -0.00 -0.01 -0.03 0.10 -0.01 -0.04 0.00 0.14 -0.00 -0.01 0.00 -0.05 0.12 -0.13 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.24 0.08 0.09 -0.20 0.27 0.10 -0.05 -0.08 -0.06 0.01 0.01 -0.02 -0.19 -0.25 -0.11 0.00 0.00 -0.00 -0.15 0.02 -0.10 -0.20 0.00 0.44 0.08 -0.11 0.04 0.01 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 0.03 -0.05 0.22 0.11 -0.20 -0.10 -0.19 -0.01 0.01 0.01 0.08 -0.18 0.00 0.00 0.00 -0.21 -0.03 -0.02 0.01 -0.01 -0.07 -0.27 0.17 0.21 -0.05 0.01 -0.03 -0.01 0.26 0.08 0.17 -0.23 0.28 -0.02 0.42 -0.04 -0.03 -0.01 0.01 -0.01 0.01 -0.18 0.27 -0.00 -0.00 0.01 0.20 0.01 -0.00 0.02 -0.01 -0.05 -0.12 0.18 -0.06 -0.00 -0.01 0.02 -0.17 0.35 -0.24 -0.00 0.02 -0.03 -0.03 -0.14 -0.01 -0.02 -0.07 0.18 0.00 -0.01 -0.01 -0.08 0.11 0.02 -0.07 -0.00 0.21 -0.02 0.00 -0.01 0.04 -0.17 0.05 0.08 0.11 -0.02 -0.01 -0.00 -0.01 0.06 0.02 -0.06 -0.07 0.08 0.03 0.14 0.02 0.03 -0.02 -0.00 0.01 0.11 0.16 0.07 -0.00 0.02 -0.01 -0.29 0.05 -0.17 0.11 -0.07 -0.17 0.40 -0.28 0.54 0.01 -0.01 0.01 -0.03 0.05 -0.15 -0.02 -0.02 0.00 0.23 0.15 -0.25 0.08 0.02 0.11 -0.00 0.00 -0.00 0.02 -0.07 0.01 -0.10 0.01 0.01 -0.01 -0.00 0.00 0.02 -0.11 0.02 0.06 0.08 -0.03 -0.00 0.03 -0.01 -0.15 -0.04 -0.09 0.13 -0.14 0.08 -0.09 -0.30 -0.27 0.00 0.02 -0.03 0.04 -0.33 0.50 -0.00 0.01 -0.00 -0.08 -0.05 0.19 0.03 -0.29 0.31 0.09 -0.16 0.02 0.00 0.03 -0.00 0.06 -0.07 0.15 -0.01 0.01 -0.03 0.05 -0.11 -0.10 0.03 -0.05 0.25 0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.04 0.00 0.07 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.00 0.06 0.04 -0.03 -0.01 -0.09 -0.04 -0.03 -0.01 -0.00 0.01 0.03 0.19 -0.16 -0.00 -0.00 0.01 -0.16 0.00 -0.04 0.04 -0.11 0.05 -0.03 -0.11 -0.18 0.03 -0.01 -0.01 -0.08 0.39 0.40 0.03 -0.01 -0.01 0.02 0.16 0.01 -0.15 -0.13 -0.06 0.01 -0.00 -0.03 -0.08 -0.00 0.06 -0.45 0.03 0.47 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.04 0.01 0.01 0.01 0.01 -0.01 -0.07 0.00 0.19 0.04 -0.03 0.03 0.15 -0.16 -0.15 -0.02 0.00 0.01 0.03 0.28 -0.25 0.01 0.01 0.03 -0.23 0.05 -0.20 0.03 -0.31 0.29 -0.11 -0.04 -0.27 0.01 0.01 0.00 -0.01 0.02 -0.16 -0.01 -0.01 0.00 0.03 -0.04 -0.03 0.14 0.10 0.01 -0.01 -0.01 0.01 -0.00 0.04 -0.02 0.20 -0.01 -0.16 -0.01 0.01 -0.02 0.09 -0.31 0.37 0.05 0.01 0.03 -0.00 0.01 -0.01 -0.04 -0.01 -0.08 0.03 -0.03 0.12 0.05 0.19 0.15 -0.02 -0.00 -0.02 0.05 0.15 -0.08 -0.02 -0.01 -0.05 0.35 -0.12 0.44 0.02 -0.30 0.28 0.12 0.02 0.30 0.01 -0.01 -0.01 -0.11 0.33 0.08 0.00 0.00 0.02 -0.04 0.08 0.05 -0.07 0.01 -0.19 -0.01 -0.02 -0.00 -0.08 0.08 0.03 0.22 -0.02 -0.11 0.00 0.00 -0.00 0.02 -0.07 0.09 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.06 0.01 -0.07 -0.05 0.06 -0.07 -0.01 -0.24 -0.21 0.01 -0.00 0.02 -0.02 -0.04 -0.01 -0.01 0.00 0.01 -0.07 0.01 -0.01 -0.01 0.24 -0.25 0.01 -0.10 -0.07 0.01 0.01 -0.01 -0.08 0.37 0.48 -0.02 -0.00 0.01 0.10 0.02 -0.11 0.11 0.10 0.02 -0.01 -0.02 0.00 -0.11 0.17 0.01 0.45 -0.04 -0.24 -0.01 -0.01 0.01 -0.01 0.01 -0.08 0.05 0.06 -0.02 -0.01 0.01 -0.04 -0.13 0.04 0.81 0.10 -0.14 0.02 0.11 -0.01 0.01 -0.00 0.01 -0.00 -0.03 -0.06 0.01 0.00 -0.00 -0.01 -0.05 -0.02 0.05 -0.01 0.01 0.02 0.05 -0.03 0.07 0.00 -0.01 0.01 -0.05 0.10 -0.05 -0.00 -0.00 0.00 0.08 0.08 -0.09 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 -0.01 -0.05 0.02 0.00 -0.01 -0.09 0.33 -0.21 -0.11 -0.18 0.06 0.01 -0.01 -0.02 0.03 0.04 0.39 -0.08 0.10 -0.03 -0.28 0.13 0.08 0.02 0.00 0.00 -0.05 -0.17 0.07 -0.01 -0.00 -0.01 0.08 -0.04 0.14 -0.03 0.20 -0.15 0.06 -0.02 0.11 -0.01 0.02 -0.03 0.12 -0.19 0.26 0.00 0.00 0.00 0.04 0.05 -0.04 -0.03 -0.02 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.01 -0.04 0.00 0.03 -0.01 0.01 -0.03 0.12 -0.40 0.52 0.05 -0.00 0.05 0.00 0.01 0.00 -0.02 -0.01 -0.05 0.03 -0.03 0.01 -0.13 0.55 0.47 0.00 0.01 -0.03 -0.01 -0.21 0.23 0.01 0.00 0.02 -0.22 0.08 -0.33 -0.01 -0.12 0.16 -0.06 0.01 -0.13 0.01 -0.04 -0.02 -0.05 0.17 0.14 -0.01 -0.00 -0.01 0.03 -0.03 -0.05 0.10 0.04 0.14 -0.00 -0.01 0.00 -0.05 0.08 0.00 0.14 -0.02 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.10 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.05 0.07 -0.01 -0.03 0.02 0.20 -0.03 0.06 0.04 -0.08 0.00 -0.22 0.19 -0.21 -0.00 0.00 0.00 0.01 -0.07 -0.08 -0.02 -0.01 0.02 0.49 0.54 -0.48 -0.05 -0.02 -0.06 -0.00 0.01 -0.00 0.03 -0.10 0.01 -0.01 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.01 -0.00 0.33 0.12 -0.02 0.17 -0.22 0.03 0.12 0.03 0.02 -0.00 0.01 0.01 -0.06 -0.06 -0.05 0.00 -0.00 -0.00 -0.03 -0.01 0.03 0.06 -0.08 -0.04 -0.02 0.04 0.01 -0.01 -0.00 -0.01 0.03 -0.06 0.07 0.00 -0.00 -0.00 -0.03 0.04 0.03 0.03 0.01 0.03 -0.01 0.01 -0.01 0.02 -0.09 0.02 0.08 0.00 0.08 -0.02 -0.05 -0.03 -0.18 0.48 0.39 0.46 0.30 0.08 -0.01 0.00 -0.00 0.11 0.05 -0.00 0.06 -0.08 0.01 -0.04 0.00 0.00 0.00 0.01 0.01 -0.10 -0.11 -0.07 -0.00 0.01 0.01 0.02 0.02 -0.06 0.10 -0.11 -0.08 0.02 -0.05 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.03 0.03 0.22 -0.40 -0.23 -0.24 -0.08 -0.30 0.03 -0.03 0.03 -0.08 0.42 -0.10 -0.38 -0.01 -0.37 -0.00 -0.00 -0.00 -0.01 0.03 0.03 0.04 0.03 0.00 0.02 -0.00 0.00 -0.22 -0.09 -0.00 -0.12 0.15 -0.02 -0.02 -0.02 -0.01 -0.00 -0.03 -0.02 0.21 0.22 0.16 0.01 -0.01 -0.01 -0.10 -0.03 0.09 -0.21 0.24 0.16 -0.05 0.14 0.04 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 -0.02 -0.10 0.30 0.10 0.13 0.03 0.17 0.02 -0.02 0.02 -0.07 0.36 -0.08 -0.34 -0.02 -0.32 -0.00 -0.02 -0.01 -0.07 0.19 0.14 0.16 0.09 0.04 -0.04 0.01 -0.00 0.50 0.21 0.01 0.24 -0.32 0.04 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.06 -0.06 -0.06 -0.00 -0.00 -0.00 0.07 -0.00 0.01 0.05 -0.05 -0.05 -0.00 -0.03 -0.02 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.17 0.36 0.18 0.17 0.05 0.23 0.01 -0.01 0.01 -0.04 0.19 -0.04 -0.18 -0.01 -0.18 0.00 0.02 0.01 0.09 -0.25 -0.15 -0.18 -0.10 -0.05 -0.02 0.00 -0.00 0.29 0.12 0.04 0.14 -0.19 0.01 0.03 0.01 0.01 0.00 -0.04 -0.03 0.34 0.35 0.28 -0.01 0.01 0.01 0.17 0.03 -0.11 -0.34 0.36 0.27 0.04 -0.18 -0.09 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 0.01 0.01 0.12 -0.19 -0.13 -0.10 -0.03 -0.14 -0.00 0.00 -0.01 0.01 -0.08 0.02 0.07 0.00 0.08 -0.00 0.00 0.00 0.02 -0.05 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.01 0.66 0.11 0.05 -0.01 -0.00 -0.00 0.03 0.06 -0.00 0.02 -0.01 -0.01 -0.27 -0.04 0.12 -0.01 -0.02 0.04 -0.08 0.25 0.09 -0.05 0.01 -0.03 0.17 -0.30 0.45 0.00 0.00 0.00 0.04 -0.06 -0.04 -0.03 -0.01 -0.05 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.04 -0.00 0.00 0.01 0.01 0.01 0.02 -0.10 -0.11 -0.09 -0.05 -0.02 0.01 0.00 0.00 -0.20 -0.08 0.02 -0.07 0.09 -0.03 0.33 0.08 0.04 -0.00 0.01 0.00 -0.04 -0.03 -0.05 -0.04 0.02 0.02 0.54 0.09 -0.24 0.05 -0.08 -0.01 0.16 -0.51 -0.19 -0.03 0.00 -0.01 0.08 -0.17 0.18 0.00 -0.01 -0.01 -0.06 0.13 0.06 0.05 0.01 0.07 0.01 -0.00 0.00 -0.01 0.06 -0.01 -0.08 -0.00 -0.06 0.00 -0.01 -0.00 -0.04 0.08 0.02 0.04 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 -0.00 -0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 0.01 -0.09 -0.02 -0.01 -0.01 -0.00 0.06 0.03 -0.02 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.04 0.00 -0.04 0.71 -0.04 0.68 -0.05 0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 0.00 -0.29 0.78 -0.08 -0.06 -0.06 0.00 0.01 -0.26 0.32 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.08 -0.05 -0.03 -0.04 -0.02 0.02 -0.00 0.02 -0.02 0.06 0.02 -0.01 -0.00 -0.00 -0.00 0.05 -0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.30 0.11 0.00 -0.02 0.03 0.02 -0.01 0.03 -0.00 0.16 -0.43 0.04 0.03 0.03 -0.00 0.02 -0.55 0.66 -0.00 0.00 0.00 0.06 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 0.11 0.02 -0.05 -0.03 -0.02 0.05 0.02 -0.02 -0.00 0.03 -0.04 0.06 0.03 -0.02 -0.00 0.00 -0.00 0.04 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.00 -0.00 0.00 0.08 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.09 -0.24 0.02 0.03 0.02 0.00 0.00 0.13 -0.15 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.00 0.01 0.00 0.01 -0.14 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.12 0.04 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.10 0.00 -0.05 -0.02 -0.00 0.87 0.27 0.00 -0.07 0.06 0.06 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 -0.00 0.00 0.00 0.08 -0.05 -0.03 -0.00 0.01 0.00 0.00 -0.20 -0.05 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.24 -0.10 0.04 0.01 -0.00 0.00 -0.08 0.01 -0.07 0.00 0.01 0.00 0.00 -0.05 0.01 -0.10 -0.06 -0.10 0.03 0.91 -0.02 -0.01 -0.00 -0.00 0.10 0.03 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.09 -0.10 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.04 -0.02 -0.01 0.82 0.21 0.04 0.02 0.02 -0.20 -0.13 0.08 -0.02 -0.01 0.01 0.30 0.12 -0.04 -0.00 -0.00 -0.00 0.05 -0.01 0.04 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.03 -0.02 -0.03 0.01 0.28 -0.01 -0.00 -0.00 -0.00 0.08 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.01 -0.01 -0.13 0.07 0.05 -0.01 0.01 0.01 0.00 -0.32 -0.08 0.13 0.07 0.06 0.16 0.09 -0.07 -0.05 -0.02 0.01 0.79 0.32 -0.11 0.00 -0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.19 -0.00 0.01 0.00 0.00 -0.14 -0.04 -0.00 0.02 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.09 0.11 -0.01 -0.03 -0.03 -0.41 0.22 0.17 0.02 0.01 -0.01 0.01 -0.06 -0.02 0.62 0.34 0.27 -0.30 -0.15 0.14 0.01 0.01 -0.01 -0.16 -0.06 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.07 -0.01 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.29 0.17 0.12 -0.04 -0.04 0.02 -0.03 0.26 0.08 0.14 0.07 0.06 0.70 0.35 -0.32 0.01 0.00 -0.00 -0.16 -0.07 0.02 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 -0.07 0.01 0.00 0.61 -0.37 -0.28 -0.01 -0.01 0.00 -0.00 0.04 0.01 0.47 0.28 0.23 0.16 0.08 -0.07 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 0.03 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.05 -0.01 -0.03 -0.02 -0.05 -0.60 0.75 0.23 -0.00 -0.00 -0.00 0.07 0.03 0.07 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.05 -0.04 0.00 -0.05 0.06 -0.01 0.77 0.62 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.07 0.09 0.08 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.11 -0.09 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.01 0.00 0.04 -0.03 -0.04 -0.09 -0.05 -0.02 -0.52 0.60 0.58 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.04 -0.03 -0.04 0.66 0.31 0.66 -0.02 0.14 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.02 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1075.10929 1979.19742 2317.11493 1.0 -0.00277 -3.2E-4 0.00278 0.99987 0.01609 2.8E-4 -0.0161 0.99987 asymmetric 1 0.08056 0.04376 0.03738 1.67866 0.91186 0.77887 464157.6 73.04 76.10 106.22 132.72 159.90 207.42 229.50 236.14 258.39 283.73 296.72 309.10 336.81 349.19 370.39 400.51 409.83 438.40 464.19 575.78 594.56 644.70 658.97 733.41 745.47 833.61 898.54 962.61 1006.39 1022.16 1047.22 1129.08 1202.26 1271.45 1380.25 1447.02 2358.05 2363.28 2379.58 2406.36 2418.44 2476.39 2493.27 4653.25 4861.09 4926.79 5055.83 5141.08 5212.42 5263.98 5277.06 5317.82 5383.52 5584.12 5590.99 5596.25 5599.31 0.176788 0.193484 0.194428 0.134649 -535.145763 -535.129067 -535.128123 -535.187903 121.413 57.137 125.817 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 29.979 119.636 51.175 55.429 1 0.595 1.977 4.787 2 0.596 1.976 4.706 3 0.599 1.966 4.049 4 0.602 1.955 3.612 5 0.607 1.940 3.249 6 0.616 1.909 2.748 7 0.621 1.892 2.556 8 0.623 1.887 2.502 9 0.629 1.867 2.333 10 0.637 1.844 2.159 11 0.641 1.831 2.077 12 0.645 1.818 2.002 13 0.654 1.789 1.847 14 0.659 1.775 1.783 15 0.667 1.750 1.679 16 0.679 1.714 1.544 17 0.683 1.702 1.504 18 0.696 1.665 1.391 19 0.708 1.630 1.297 20 0.766 1.470 0.962 21 0.777 1.441 0.915 22 0.807 1.365 0.802 23 0.816 1.343 0.772 24 0.865 1.228 0.634 25 0.873 1.210 0.614 26 0.936 1.076 0.486 0.116377e-61 -61.934134 -142.608613 0.241416e+20 19.382766 44.630468 0.263138e-75 -75.579816 -174.028957 1 0.407156e+01 0.609761 1.404025 2 0.390702e+01 0.591846 1.362775 3 0.279205e+01 0.445923 1.026775 4 0.222808e+01 0.347930 0.801138 5 0.184248e+01 0.265403 0.611114 6 0.140885e+01 0.148864 0.342772 7 0.126758e+01 0.102976 0.237112 8 0.123018e+01 0.089967 0.207157 9 0.111855e+01 0.048654 0.112029 10 0.101220e+01 0.005268 0.012129 11 0.964514e+00 -0.015691 -0.036131 12 0.922682e+00 -0.034948 -0.080471 13 0.839854e+00 -0.075796 -0.174527 14 0.806919e+00 -0.093170 -0.214533 15 0.755429e+00 -0.121807 -0.280470 16 0.691259e+00 -0.160359 -0.369241 17 0.673237e+00 -0.171832 -0.395658 18 0.622476e+00 -0.205878 -0.474051 19 0.581736e+00 -0.235274 -0.541739 20 0.445321e+00 -0.351327 -0.808960 21 0.427095e+00 -0.369476 -0.850749 22 0.383301e+00 -0.416460 -0.958935 23 0.371977e+00 -0.429484 -0.988923 24 0.319625e+00 -0.495359 -1.140606 25 0.312065e+00 -0.505755 -1.164544 26 0.263167e+00 -0.579768 -1.334966 0.545863e+06 5.737084 13.210124 1 0.460214e+01 0.662960 1.526522 2 0.443888e+01 0.647274 1.490403 3 0.333646e+01 0.523286 1.204912 4 0.278349e+01 0.444589 1.023705 5 0.240912e+01 0.381859 0.879262 6 0.199494e+01 0.299930 0.690615 7 0.186263e+01 0.270127 0.621991 8 0.182791e+01 0.261954 0.603171 9 0.172521e+01 0.236842 0.545350 10 0.162896e+01 0.211911 0.487943 11 0.158641e+01 0.200415 0.461474 12 0.154945e+01 0.190177 0.437899 13 0.147742e+01 0.169505 0.390299 14 0.144927e+01 0.161150 0.371061 15 0.140591e+01 0.147957 0.340685 16 0.135313e+01 0.131341 0.302424 17 0.133860e+01 0.126650 0.291623 18 0.129842e+01 0.113416 0.261149 19 0.126708e+01 0.102805 0.236718 20 0.116956e+01 0.068022 0.156628 21 0.115758e+01 0.063551 0.146331 22 0.113002e+01 0.053084 0.122231 23 0.112319e+01 0.050454 0.116174 24 0.109343e+01 0.038791 0.089320 25 0.108939e+01 0.037185 0.085621 26 0.106503e+01 0.027361 0.063001 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.794859e+06 5.900290 13.585920 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3799 -1.4281 1.3819 2.0232 -29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398 12.4615 2.9771 -15.4386 -1.3561 -0.2371 4.0398 -3.3482 -11.4372 -2.2095 -5.1477 -12.6033 25.9783 2.3579 6.1938 6.1512 3.4540 -797.8227 -433.8099 -347.5861 8.5442 4.2169 -24.9638 18.9845 1.8197 -1.1485 -140.8922 -226.6687 -132.8562 60.0498 -6.4884 2.1156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3225514 1.019E-9 1.704E-5 0.1767883 0.1934842 -535.1290672 -535.128123 -535.1879025 -1.6529156,8.6782219,-7.0253063,-2.6469257,6.556829,2.7591924 C01 [X(H14O7)] -0.7439238 -0.0807248 0.2714279 -0.8315066 -0.0502909 -0.0435071 -0.1062852 -0.6675224 -0.0550346 -0.0330042 -0.0464114 -0.7201614 0.7109909 0.2289866 0.1684681 0.2151805 0.3484453 0.0876009 0.1629224 0.0907448 0.3375102 0.2863152 0.0128901 -0.013137 0.0712889 0.1968654 0.0201692 -0.0127013 0.0007618 0.3251953 0.7344502 0.1399082 -0.1062485 0.1217904 0.2816957 -0.0009287 -0.1050632 -0.008916 0.3134282 -0.8370142 -0.0228325 0.1584665 -0.0272037 -0.7629975 0.0412239 0.1449324 0.0575201 -0.5825017 0.3109156 -0.0489668 -0.1063026 -0.0352989 0.4286105 0.1006562 -0.0980444 0.0728705 0.3509448 -0.6669199 0.0107651 -0.0369122 -0.0062159 -0.8672734 0.1135588 -0.0298335 0.1246288 -0.7444779 0.3696772 0.0371188 0.1337908 0.0119332 0.2673189 -0.0119911 0.1052331 0.0057152 0.5163803 0.3136782 -0.0470807 -0.028178 -0.0565828 0.4886831 -0.1429328 -0.0298483 -0.1215937 0.3176019 0.3850718 -0.1568998 -0.0656078 -0.099695 0.3955473 0.0596526 -0.0433963 0.0516467 0.3526779 -0.9251406 0.1017278 -0.0402186 0.0292477 -0.9484135 -0.0453487 -0.0426866 -0.0451605 -0.7548972 0.3766117 -0.1630054 0.0348961 -0.1069889 0.5992158 0.0270847 0.0167364 0.0435748 0.2971964 -0.7685368 0.0353425 0.0179335 0.0180868 -0.9749205 0.0826558 0.0442704 0.1805441 -0.5925943 0.2760413 0.0786282 -0.0521813 0.054299 0.9087065 -0.2290961 -0.050937 -0.2628104 0.3332635 0.3010644 -0.01884 -0.0318456 -0.0081743 0.2831978 -0.0042494 -0.0572284 -0.0699381 0.2133167 -0.7947926 0.1524117 -0.109422 0.1346962 -0.6985832 -0.1214982 -0.0773691 -0.1106453 -0.5823278 0.3212801 -0.0677286 0.0164423 -0.0176798 0.2252455 0.079032 -0.0138711 0.0653768 0.2628853 0.6228916 -0.0664081 0.1807352 -0.0453863 0.2684314 0.0299977 0.1869003 0.0264049 0.3604074 -0.7831027 -0.0095195 0.0125012 -0.0621805 -0.9219747 -0.0077135 0.0122352 0.032661 -0.4580922 0.3176547 -0.1408141 -0.0248271 -0.1097562 0.8221898 -0.0113397 -0.0311875 -0.0294443 0.2394594 0.2803707 -0.0053923 -0.064846 0.0249249 0.327532 -0.011499 -0.0480594 -0.0575297 0.2147854 60.795972|-2.1742647|67.7151566|2.7488111|0.7765367|55.3493433 0.000008339 -0.000005297 -0.000015151 -0.000005275 0.000000754 0.000004843 -0.000004041 0.000000079 -0.000002812 0.000013083 -0.000011371 0.000007780 -0.000001645 0.000000870 0.000008877 -0.000004769 -0.000001960 -0.000003864 -0.000013411 -0.000011212 -0.000054013 0.000027553 -0.000003430 0.000031788 -0.000005805 0.000002111 -0.000005637 -0.000030240 0.000020421 0.000031384 0.000022345 0.000028246 -0.000003528 -0.000022386 -0.000020381 -0.000013551 0.000021642 -0.000012286 0.000024414 0.000006993 0.000008329 -0.000013892 -0.000012464 0.000005712 -0.000004845 0.000015931 0.000035869 0.000024307 0.000001435 -0.000014962 -0.000001751 -0.000020555 -0.000026336 -0.000015575 0.000025894 -0.000012224 -0.000022834 -0.000011033 0.000015363 0.000015921 -0.000011591 0.000001705 0.000008138 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1832;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1831;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3398379917 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193202857 0.000000 0.986668 0.000000 0.961409 1.565952 0.000000 3.167420 2.959259 4.109849 0.000000 2.876050 3.147247 3.660880 1.793529 0.000000 3.293791 3.714370 4.075007 2.186719 0.970656 0.000000 2.868475 3.109038 3.611747 2.942001 3.411971 3.141263 0.000000 2.964239 2.919473 3.825064 2.254328 3.205383 3.104963 0.975665 0.000000 1.973690 2.399125 2.703715 2.178224 0.971780 1.546626 3.137107 3.073986 0.000000 1.970912 2.353147 2.651752 3.007484 3.180678 3.085392 0.972489 1.521774 2.647985 0.000000 3.537166 3.145720 4.476176 0.984892 2.754949 3.043705 2.866406 1.965890 3.009947 3.097902 0.000000 4.394911 4.087254 5.349188 1.547697 3.191264 3.268978 3.211286 2.342304 3.646309 3.672668 0.974433 0.000000 4.363791 4.805198 5.151620 3.150728 2.892687 2.011750 2.665929 2.877603 3.252536 3.144609 3.553088 3.387550 0.000000 3.729982 4.154338 4.510032 2.964889 2.952981 2.250162 1.695808 2.068140 3.055248 2.244921 3.217505 3.221185 0.994663 0.000000 5.012554 5.556106 5.712344 4.108553 3.694651 2.755031 3.221208 3.620648 3.988306 3.703380 4.493880 4.293723 0.961623 1.573523 0.000000 5.667969 5.615634 6.618022 2.921257 3.896254 3.524500 3.872443 3.332438 4.562469 4.570977 2.782920 1.909753 2.820044 3.095332 3.490035 0.000000 6.383875 6.340331 7.331623 3.489740 4.284291 3.917501 4.769090 4.244782 5.073055 5.421524 3.473321 2.593445 3.349084 3.826590 3.930168 0.961057 0.000000 5.251493 5.364298 6.170183 2.861245 3.443168 2.874315 3.393414 3.069477 4.075331 4.074462 2.950106 2.301416 1.873196 2.290023 2.520753 0.977053 1.552251 0.000000 2.714688 1.753185 3.266563 2.952792 3.936163 4.583637 3.790226 3.180344 3.536852 3.395162 2.696219 3.625156 5.547058 4.925699 6.412321 5.463633 6.166268 5.521231 0.000000 3.004364 2.195575 3.755481 2.204817 3.534407 4.106701 3.412492 2.627926 3.353324 3.244278 1.773594 2.668327 4.932455 4.379976 5.836265 4.537265 5.230126 4.674404 0.981287 0.000000 3.396562 2.431016 3.846753 3.434739 4.379364 5.140328 4.714155 4.061276 4.049333 4.312974 3.225080 4.109255 6.283445 5.743165 7.179594 5.993870 6.606269 6.136044 0.961159 1.555065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2252,-1.2859,.1071;-2.5671,-.3649,.0159;-2.9881,-1.8709,.0992;.0287,.8377,.7728;.0218,-.6439,1.7837;.7916,-1.1077,1.4171;.0271,-.8731,-1.6206;-.0185,.0611,-1.343;-.7549,-1.0924,1.4095;-.7809,-1.2513,-1.2335;-.0154,1.4748,.0231;.898,1.8011,-.0706;2.1349,-1.3525,-.0603;1.4078,-1.3087,-.7377;2.7058,-2.0864,-.3058;2.7643,1.3963,-.0865;3.4089,1.6806,.5672;2.7391,.4205,-.0436;-2.6974,1.3659,-.2314;-1.7633,1.6659,-.2089;-3.1875,1.9632,.3404; 1.6786584 0.9118551 0.7788743 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. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322551395416 -535.322551395 1 5.336075203834e+02 -2.057010312073e+03 5.927597225880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. PT25.500S Mon Apr 24 08:35:53 2023 -19.14329 -19.13970 -19.13465 -19.12750 -19.12016 -19.11845 -19.11750 -1.03805 -1.03153 -1.02184 -1.01593 -1.01189 -1.00770 -0.99568 -0.56578 -0.55811 -0.54900 -0.53930 -0.52882 -0.52505 -0.52297 -0.44455 -0.42505 -0.41979 -0.39922 -0.39654 -0.39174 -0.36935 -0.34099 -0.33738 -0.33039 -0.32849 -0.32086 -0.31276 -0.31050 -0.00306 0.01905 0.03751 0.04853 0.07232 0.07736 0.09942 0.11361 0.11956 0.12564 0.13167 0.14666 0.15078 0.15712 0.16690 0.17261 0.18646 0.19042 0.20158 0.20408 0.21228 0.21784 0.21971 0.22492 0.22690 0.24094 0.24255 0.24720 0.25646 0.26348 0.27121 0.27833 0.29136 0.30730 0.31346 0.31445 0.34707 0.39289 0.40496 0.43280 0.47524 0.49293 0.49830 0.50153 0.52012 0.53340 0.53864 0.54989 0.56523 0.57317 0.57740 0.59773 0.61331 0.62299 0.62882 0.64101 0.90002 0.93102 0.93844 0.94237 0.95455 0.97157 0.99426 1.00421 1.00508 1.00829 1.02074 1.02837 1.04294 1.05273 1.05843 1.06596 1.07569 1.08803 1.10215 1.12509 1.18691 1.19908 1.23751 1.24136 1.26432 1.26731 1.28715 1.30372 1.32147 1.33078 1.34827 1.35914 1.38027 1.38922 1.40552 1.41801 1.44495 1.46936 1.49129 1.50714 1.52605 1.53661 1.58139 1.58346 1.61146 1.61715 1.64847 1.66325 1.70032 1.72433 1.72555 1.76130 1.76951 1.80229 1.84609 1.86378 2.00971 2.01151 2.02528 2.03157 2.11854 2.17383 2.17642 2.24297 2.25031 2.28455 2.29783 2.34498 2.35902 2.40738 2.45154 2.46332 2.48111 2.49697 2.60944 2.62853 2.64114 2.65907 2.69067 2.73149 2.74560 2.76108 2.81951 2.84226 3.05714 3.06940 3.08308 3.10491 3.11495 3.11751 3.12522 3.14966 3.15695 3.16608 3.18174 3.18455 3.18999 3.20848 3.30187 3.30864 3.31305 3.31734 3.32989 3.35476 3.38258 3.65932 3.68245 3.69705 3.70667 3.71655 3.76162 3.78923 3.89370 3.89848 3.90166 3.91391 3.92547 3.93654 3.97026 4.96931 4.97492 4.98631 5.00198 5.02401 5.05733 5.08205 5.34775 5.36861 5.37921 5.41546 5.43457 5.45802 5.49523 5.61638 5.63178 5.64124 5.65213 5.66673 5.68151 5.70565 49.85427 49.86810 49.88888 49.90547 49.91842 49.92034 49.98320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725684 0.387610 0.312889 0.348901 -0.592044 0.309357 -0.582314 0.299665 0.324479 0.324148 -0.782712 0.411420 -0.713748 0.379202 0.300112 -0.632054 0.267425 0.357907 -0.651570 0.381086 0.275923 0.00000 -0.3799 -1.4281 1.3819 2.0232 -29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398 12.4615 2.9771 -15.4386 -1.3561 -0.2371 4.0398 -3.3482 -11.4373 -2.2095 -5.1477 -12.6033 25.9783 2.3579 6.1938 6.1512 3.4540 -797.8226 -433.8098 -347.5860 8.5442 4.2169 -24.9638 18.9845 1.8197 -1.1485 -140.8922 -226.6687 -132.8562 60.0498 -6.4884 2.1156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225514 RMSD=1.544e-09 Dipole=-0.7439239,-0.0807248,0.2714275 Quadrupole=-1.6529158,8.678223,-7.0253072,-2.6469265,6.5568297,2.759193 PG=C01 [X(H14O7)] 0 -1.8468414185 1.7554045966 -0.4080189313 0 -1.1115993146 2.3461444701 -0.1182627013 0 -2.5851656457 2.32264314 -0.6476557024 0 0.4331729895 0.1072857446 1.0472437165 0 -1.2492142575 -0.4212484364 1.3743069625 0 -1.2805427862 -1.236321061 0.8481435279 0 -0.142864689 -0.0595570081 -1.8329841208 0 0.5521886798 0.2057912164 -1.2017843724 0 -1.7322866043 0.2428462416 0.8547153485 0 -0.8657945039 0.5576368153 -1.6276070525 0 1.2631930654 0.4192259493 0.6185566349 0 1.8602850063 -0.3497168833 0.6601182178 0 -0.5213894713 -2.3973683825 -0.6088371047 0 -0.4436001366 -1.6068243243 -1.2074543241 0 -0.8949413756 -3.1123513918 -1.1322648454 0 2.0778281442 -2.2378300088 0.4734117349 0 2.2704390815 -2.8565409936 1.1831502273 0 1.2022511589 -2.487641232 0.1190217052 0 0.4540980202 2.9775941292 0.3545168629 0 0.9899300402 2.1670438098 0.491693324 0 0.607829316 3.5367878117 1.1209994823 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1831;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3398379917 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193202857 0.000000 0.986668 0.000000 0.961409 1.565952 0.000000 3.167420 2.959259 4.109849 0.000000 2.876050 3.147247 3.660880 1.793529 0.000000 3.293791 3.714370 4.075007 2.186719 0.970656 0.000000 2.868475 3.109038 3.611747 2.942001 3.411971 3.141263 0.000000 2.964239 2.919473 3.825064 2.254328 3.205383 3.104963 0.975665 0.000000 1.973690 2.399125 2.703715 2.178224 0.971780 1.546626 3.137107 3.073986 0.000000 1.970912 2.353147 2.651752 3.007484 3.180678 3.085392 0.972489 1.521774 2.647985 0.000000 3.537166 3.145720 4.476176 0.984892 2.754949 3.043705 2.866406 1.965890 3.009947 3.097902 0.000000 4.394911 4.087254 5.349188 1.547697 3.191264 3.268978 3.211286 2.342304 3.646309 3.672668 0.974433 0.000000 4.363791 4.805198 5.151620 3.150728 2.892687 2.011750 2.665929 2.877603 3.252536 3.144609 3.553088 3.387550 0.000000 3.729982 4.154338 4.510032 2.964889 2.952981 2.250162 1.695808 2.068140 3.055248 2.244921 3.217505 3.221185 0.994663 0.000000 5.012554 5.556106 5.712344 4.108553 3.694651 2.755031 3.221208 3.620648 3.988306 3.703380 4.493880 4.293723 0.961623 1.573523 0.000000 5.667969 5.615634 6.618022 2.921257 3.896254 3.524500 3.872443 3.332438 4.562469 4.570977 2.782920 1.909753 2.820044 3.095332 3.490035 0.000000 6.383875 6.340331 7.331623 3.489740 4.284291 3.917501 4.769090 4.244782 5.073055 5.421524 3.473321 2.593445 3.349084 3.826590 3.930168 0.961057 0.000000 5.251493 5.364298 6.170183 2.861245 3.443168 2.874315 3.393414 3.069477 4.075331 4.074462 2.950106 2.301416 1.873196 2.290023 2.520753 0.977053 1.552251 0.000000 2.714688 1.753185 3.266563 2.952792 3.936163 4.583637 3.790226 3.180344 3.536852 3.395162 2.696219 3.625156 5.547058 4.925699 6.412321 5.463633 6.166268 5.521231 0.000000 3.004364 2.195575 3.755481 2.204817 3.534407 4.106701 3.412492 2.627926 3.353324 3.244278 1.773594 2.668327 4.932455 4.379976 5.836265 4.537265 5.230126 4.674404 0.981287 0.000000 3.396562 2.431016 3.846753 3.434739 4.379364 5.140328 4.714155 4.061276 4.049333 4.312974 3.225080 4.109255 6.283445 5.743165 7.179594 5.993870 6.606269 6.136044 0.961159 1.555065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2252,-1.2859,.1071;-2.5671,-.3649,.0159;-2.9881,-1.8709,.0992;.0287,.8377,.7728;.0218,-.6439,1.7837;.7916,-1.1077,1.4171;.0271,-.8731,-1.6206;-.0185,.0611,-1.343;-.7549,-1.0924,1.4095;-.7809,-1.2513,-1.2335;-.0154,1.4748,.0231;.898,1.8011,-.0706;2.1349,-1.3525,-.0603;1.4078,-1.3087,-.7377;2.7058,-2.0864,-.3058;2.7643,1.3963,-.0865;3.4089,1.6806,.5672;2.7391,.4205,-.0436;-2.6974,1.3659,-.2314;-1.7633,1.6659,-.2089;-3.1875,1.9632,.3404; 1.6786584 0.9118551 0.7788743 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. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322551395416 -535.322551395 1 5.336075203834e+02 -2.057010312073e+03 5.927597225880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5080 165.14 0.0413 0.000 35 36 0.69574 -535.046636225 2 Singlet-A 7.5711 163.76 0.0494 0.000 34 36 0.69446 3 Singlet-A 7.7453 160.08 0.0454 0.000 33 36 0.61625 33 37 0.26943 33 38 0.11380 33 39 0.11396 4 Singlet-A 7.9057 156.83 0.0303 0.000 29 36 -0.13440 31 36 0.51575 31 37 -0.21595 32 36 -0.34579 5 Singlet-A 7.9651 155.66 0.0134 0.000 31 36 0.35079 32 36 0.58327 6 Singlet-A 8.0714 153.61 0.0336 0.000 29 36 -0.12865 29 37 0.13784 30 36 0.59522 30 37 0.21014 35 37 0.16873 7 Singlet-A 8.1635 151.88 0.1168 0.000 29 36 0.59240 29 37 -0.18213 30 36 0.14080 30 37 0.17464 31 36 0.10331 31 38 0.11837 8 Singlet-A 8.2299 150.65 0.0020 0.000 30 36 -0.13312 34 37 0.11437 35 37 0.66535 9 Singlet-A 8.2772 149.79 0.0078 0.000 34 37 0.68473 35 37 -0.10485 10 Singlet-A 8.4469 146.78 0.0069 0.000 33 36 -0.31889 33 37 0.53766 33 38 0.16907 33 39 0.20252 11 Singlet-A 8.6593 143.18 0.0048 0.000 28 36 0.10798 31 36 -0.11124 31 38 0.10428 32 37 0.44213 33 37 -0.11795 33 38 0.10234 35 38 0.43648 12 Singlet-A 8.6960 142.58 0.0161 0.000 31 37 0.13874 32 37 0.48790 35 38 -0.44050 13 Singlet-A 8.7478 141.73 0.0012 0.000 31 36 0.25199 31 37 0.48589 31 38 -0.18787 31 39 0.11601 34 38 0.19792 35 38 0.27526 14 Singlet-A 8.7812 141.19 0.0003 0.000 31 37 -0.19968 34 38 0.65287 15 Singlet-A 8.8422 140.22 0.0198 0.000 29 36 -0.14297 30 36 -0.20460 30 37 0.43065 30 39 -0.10572 31 38 0.14179 33 37 0.19925 33 38 -0.25433 33 39 -0.22353 35 39 -0.13467 16 Singlet-A 8.8618 139.91 0.0064 0.000 29 36 -0.13854 30 36 -0.10494 30 37 0.29692 31 37 0.13197 32 37 -0.15216 33 37 -0.21742 33 38 0.42145 33 39 0.24171 17 Singlet-A 8.9108 139.14 0.0058 0.000 29 36 0.18784 29 37 0.39179 30 36 -0.18169 30 37 0.22361 31 37 -0.16853 31 38 -0.32604 31 39 0.17876 18 Singlet-A 9.0357 137.22 0.0021 0.000 28 36 0.37731 29 36 0.11748 29 37 0.36023 30 37 -0.15571 31 37 0.18229 31 38 0.23921 35 39 -0.17319 19 Singlet-A 9.0755 136.61 0.0045 0.000 28 36 0.34205 35 39 0.57590 20 Singlet-A 9.1119 136.07 0.0037 0.000 28 36 0.42212 29 37 -0.28192 31 37 -0.18282 31 38 -0.24764 31 39 0.10878 34 39 -0.10062 35 39 -0.29426 PT1426.500S Mon Apr 24 08:38:52 2023 -19.14329 -19.13970 -19.13465 -19.12750 -19.12016 -19.11845 -19.11750 -1.03805 -1.03153 -1.02184 -1.01593 -1.01189 -1.00770 -0.99568 -0.56578 -0.55811 -0.54900 -0.53930 -0.52882 -0.52505 -0.52297 -0.44455 -0.42505 -0.41979 -0.39922 -0.39654 -0.39174 -0.36935 -0.34099 -0.33738 -0.33039 -0.32849 -0.32086 -0.31276 -0.31050 -0.00306 0.01905 0.03751 0.04853 0.07232 0.07736 0.09942 0.11361 0.11956 0.12564 0.13167 0.14666 0.15078 0.15712 0.16690 0.17261 0.18646 0.19042 0.20158 0.20408 0.21228 0.21784 0.21971 0.22492 0.22690 0.24094 0.24255 0.24720 0.25646 0.26348 0.27121 0.27833 0.29136 0.30730 0.31346 0.31445 0.34707 0.39289 0.40496 0.43280 0.47524 0.49293 0.49830 0.50153 0.52012 0.53340 0.53864 0.54989 0.56523 0.57317 0.57740 0.59773 0.61331 0.62299 0.62882 0.64101 0.90002 0.93102 0.93844 0.94237 0.95455 0.97157 0.99426 1.00421 1.00508 1.00829 1.02074 1.02837 1.04294 1.05273 1.05843 1.06596 1.07569 1.08803 1.10215 1.12509 1.18691 1.19908 1.23751 1.24136 1.26432 1.26731 1.28715 1.30372 1.32147 1.33078 1.34827 1.35914 1.38027 1.38922 1.40552 1.41801 1.44495 1.46936 1.49129 1.50714 1.52605 1.53661 1.58139 1.58346 1.61146 1.61715 1.64847 1.66325 1.70032 1.72433 1.72555 1.76130 1.76951 1.80229 1.84609 1.86378 2.00971 2.01151 2.02528 2.03157 2.11854 2.17383 2.17642 2.24297 2.25031 2.28455 2.29783 2.34498 2.35902 2.40738 2.45154 2.46332 2.48111 2.49697 2.60944 2.62853 2.64114 2.65907 2.69067 2.73149 2.74560 2.76108 2.81951 2.84226 3.05714 3.06940 3.08308 3.10491 3.11495 3.11751 3.12522 3.14966 3.15695 3.16608 3.18174 3.18455 3.18999 3.20848 3.30187 3.30864 3.31305 3.31734 3.32989 3.35476 3.38258 3.65932 3.68245 3.69705 3.70667 3.71655 3.76162 3.78923 3.89370 3.89848 3.90166 3.91391 3.92547 3.93654 3.97026 4.96931 4.97492 4.98631 5.00198 5.02401 5.05733 5.08205 5.34775 5.36861 5.37921 5.41546 5.43457 5.45802 5.49523 5.61638 5.63178 5.64124 5.65213 5.66673 5.68151 5.70565 49.85427 49.86810 49.88888 49.90547 49.91842 49.92034 49.98320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725684 0.387610 0.312889 0.348901 -0.592044 0.309357 -0.582314 0.299665 0.324479 0.324148 -0.782712 0.411420 -0.713748 0.379202 0.300112 -0.632054 0.267425 0.357907 -0.651570 0.381086 0.275923 0.00000 -0.3799 -1.4281 1.3819 2.0232 -29.7066 -39.1910 -57.6066 -1.3561 -0.2371 4.0398 12.4615 2.9771 -15.4386 -1.3561 -0.2371 4.0398 -3.3482 -11.4373 -2.2095 -5.1477 -12.6033 25.9783 2.3579 6.1938 6.1512 3.4540 -797.8226 -433.8098 -347.5860 8.5442 4.2169 -24.9638 18.9845 1.8197 -1.1485 -140.8922 -226.6687 -132.8562 60.0498 -6.4884 2.1156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF16gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225514 RMSD=1.544e-09 PG=C01 [X(H14O7)] 0 -1.8468414185 1.7554045966 -0.4080189313 0 -1.1115993146 2.3461444701 -0.1182627013 0 -2.5851656457 2.32264314 -0.6476557024 0 0.4331729895 0.1072857446 1.0472437165 0 -1.2492142575 -0.4212484364 1.3743069625 0 -1.2805427862 -1.236321061 0.8481435279 0 -0.142864689 -0.0595570081 -1.8329841208 0 0.5521886798 0.2057912164 -1.2017843724 0 -1.7322866043 0.2428462416 0.8547153485 0 -0.8657945039 0.5576368153 -1.6276070525 0 1.2631930654 0.4192259493 0.6185566349 0 1.8602850063 -0.3497168833 0.6601182178 0 -0.5213894713 -2.3973683825 -0.6088371047 0 -0.4436001366 -1.6068243243 -1.2074543241 0 -0.8949413756 -3.1123513918 -1.1322648454 0 2.0778281442 -2.2378300088 0.4734117349 0 2.2704390815 -2.8565409936 1.1831502273 0 1.2022511589 -2.487641232 0.1190217052 0 0.4540980202 2.9775941292 0.3545168629 0 0.9899300402 2.1670438098 0.491693324 0 0.607829316 3.5367878117 1.1209994823 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8468,1.7554,-.408;-1.1116,2.3461,-.1183;-2.5852,2.3226,-.6477;.4332,.1073,1.0472;-1.2492,-.4212,1.3743;-1.2805,-1.2363,.8481;-.1429,-.0596,-1.833;.5522,.2058,-1.2018;-1.7323,.2428,.8547;-.8658,.5576,-1.6276;1.2632,.4192,.6186;1.8603,-.3497,.6601;-.5214,-2.3974,-.6088;-.4436,-1.6068,-1.2075;-.8949,-3.1124,-1.1323;2.0778,-2.2378,.4734;2.2704,-2.8565,1.1831;1.2023,-2.4876,.119;.4541,2.9776,.3545;.9899,2.167,.4917;.6078,3.5368,1.121; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.3398379917 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193202857 0.000000 0.986668 0.000000 0.961409 1.565952 0.000000 3.167420 2.959259 4.109849 0.000000 2.876050 3.147247 3.660880 1.793529 0.000000 3.293791 3.714370 4.075007 2.186719 0.970656 0.000000 2.868475 3.109038 3.611747 2.942001 3.411971 3.141263 0.000000 2.964239 2.919473 3.825064 2.254328 3.205383 3.104963 0.975665 0.000000 1.973690 2.399125 2.703715 2.178224 0.971780 1.546626 3.137107 3.073986 0.000000 1.970912 2.353147 2.651752 3.007484 3.180678 3.085392 0.972489 1.521774 2.647985 0.000000 3.537166 3.145720 4.476176 0.984892 2.754949 3.043705 2.866406 1.965890 3.009947 3.097902 0.000000 4.394911 4.087254 5.349188 1.547697 3.191264 3.268978 3.211286 2.342304 3.646309 3.672668 0.974433 0.000000 4.363791 4.805198 5.151620 3.150728 2.892687 2.011750 2.665929 2.877603 3.252536 3.144609 3.553088 3.387550 0.000000 3.729982 4.154338 4.510032 2.964889 2.952981 2.250162 1.695808 2.068140 3.055248 2.244921 3.217505 3.221185 0.994663 0.000000 5.012554 5.556106 5.712344 4.108553 3.694651 2.755031 3.221208 3.620648 3.988306 3.703380 4.493880 4.293723 0.961623 1.573523 0.000000 5.667969 5.615634 6.618022 2.921257 3.896254 3.524500 3.872443 3.332438 4.562469 4.570977 2.782920 1.909753 2.820044 3.095332 3.490035 0.000000 6.383875 6.340331 7.331623 3.489740 4.284291 3.917501 4.769090 4.244782 5.073055 5.421524 3.473321 2.593445 3.349084 3.826590 3.930168 0.961057 0.000000 5.251493 5.364298 6.170183 2.861245 3.443168 2.874315 3.393414 3.069477 4.075331 4.074462 2.950106 2.301416 1.873196 2.290023 2.520753 0.977053 1.552251 0.000000 2.714688 1.753185 3.266563 2.952792 3.936163 4.583637 3.790226 3.180344 3.536852 3.395162 2.696219 3.625156 5.547058 4.925699 6.412321 5.463633 6.166268 5.521231 0.000000 3.004364 2.195575 3.755481 2.204817 3.534407 4.106701 3.412492 2.627926 3.353324 3.244278 1.773594 2.668327 4.932455 4.379976 5.836265 4.537265 5.230126 4.674404 0.981287 0.000000 3.396562 2.431016 3.846753 3.434739 4.379364 5.140328 4.714155 4.061276 4.049333 4.312974 3.225080 4.109255 6.283445 5.743165 7.179594 5.993870 6.606269 6.136044 0.961159 1.555065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2252,-1.2859,.1071;-2.5671,-.3649,.0159;-2.9881,-1.8709,.0992;.0287,.8377,.7728;.0218,-.6439,1.7837;.7916,-1.1077,1.4171;.0271,-.8731,-1.6206;-.0185,.0611,-1.343;-.7549,-1.0924,1.4095;-.7809,-1.2513,-1.2335;-.0154,1.4748,.0231;.898,1.8011,-.0706;2.1349,-1.3525,-.0603;1.4078,-1.3087,-.7377;2.7058,-2.0864,-.3058;2.7643,1.3963,-.0865;3.4089,1.6806,.5672;2.7391,.4205,-.0436;-2.6974,1.3659,-.2314;-1.7633,1.6659,-.2089;-3.1875,1.9632,.3404; 1.6786584 0.9118551 0.7788743 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. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.23D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328242697709 -535.344458316798 -0.016215619089 -535.344571332572 -0.000113015775 -535.344639382820 -0.000068050248 -535.344653470857 -0.000014088036 -535.344653786641 -0.000000315785 -535.344653850315 -0.000000063673 -535.344653855365 -0.000000005050 -535.344653855399 -0.000000000035 -535.344653855 9 5.335460479067e+02 -2.057092624765e+03 5.928814052968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. Fock matrices will be formed incrementally for 20 cycles. PT495.300S Mon Apr 24 08:39:54 2023 -19.14153 -19.13758 -19.13406 -19.12670 -19.11926 -19.11712 -19.11682 -1.03552 -1.02872 -1.01962 -1.01356 -1.00946 -1.00531 -0.99332 -0.56323 -0.55507 -0.54671 -0.53687 -0.52663 -0.52283 -0.52070 -0.44366 -0.42406 -0.41907 -0.39874 -0.39637 -0.39172 -0.36929 -0.34006 -0.33597 -0.33019 -0.32767 -0.32062 -0.31243 -0.31013 -0.00337 0.01832 0.03664 0.04775 0.07173 0.07638 0.09896 0.11310 0.11925 0.12491 0.13091 0.14543 0.15040 0.15583 0.16537 0.17210 0.18551 0.18635 0.19869 0.20240 0.20809 0.21428 0.21590 0.22225 0.22399 0.23767 0.23929 0.24534 0.25454 0.26246 0.27036 0.27412 0.28651 0.30094 0.30560 0.30928 0.33592 0.37928 0.38220 0.42214 0.45874 0.46421 0.47507 0.48030 0.49577 0.50068 0.50892 0.51870 0.52324 0.52737 0.53677 0.53975 0.54777 0.57011 0.58271 0.59589 0.60329 0.61775 0.63473 0.65621 0.67147 0.67680 0.70237 0.71340 0.72168 0.73133 0.74361 0.75582 0.77384 0.79176 0.79953 0.81556 0.81857 0.82492 0.82950 0.84207 0.85435 0.87341 0.89072 0.89920 0.90511 0.91508 0.92116 0.92758 0.94542 0.94824 0.97123 0.97627 0.98612 0.99272 1.00064 1.01172 1.01598 1.02430 1.03564 1.04584 1.05888 1.06699 1.08092 1.08812 1.10476 1.11090 1.13621 1.14113 1.14927 1.15741 1.17023 1.17869 1.19109 1.20420 1.21526 1.22735 1.23605 1.24815 1.26009 1.27535 1.28901 1.30600 1.31743 1.32757 1.34122 1.35301 1.36736 1.37484 1.38115 1.39137 1.41663 1.44570 1.46139 1.49609 1.50573 1.52124 1.53093 1.53436 1.54143 1.55257 1.56417 1.59427 1.61112 1.62731 1.65242 1.70426 1.72587 1.77624 1.79186 1.81662 1.84591 1.87778 1.91086 1.92875 1.96099 1.97366 2.00615 2.03119 2.06481 2.07386 2.13299 2.17152 2.23829 2.28678 2.32387 2.65370 2.68731 2.69705 2.71222 2.72609 2.74817 2.77033 2.79274 2.82370 2.85256 2.91875 2.94792 2.95811 3.01247 3.10446 3.10997 3.13825 3.15647 3.16825 3.20620 3.22468 3.23700 3.25758 3.27951 3.28960 3.30242 3.32516 3.33593 3.34922 3.37594 3.39605 3.40887 3.41668 3.42721 3.43881 3.44242 3.45733 3.46663 3.47709 3.48031 3.49543 3.50675 3.51567 3.51779 3.52064 3.55834 3.56571 3.60394 3.65162 3.76825 3.77132 3.83300 3.83312 3.84520 3.91369 3.97905 4.00233 4.01699 4.01939 4.04674 4.09011 4.11215 4.12505 4.15026 4.16344 4.17943 4.21217 4.23687 4.27683 4.28103 4.32602 4.33855 4.35407 4.36512 4.40364 4.41177 4.42752 4.61852 4.62558 4.62990 4.63860 4.68467 4.71117 4.74422 4.81223 4.82091 4.83512 4.85215 4.88519 4.89366 4.91992 5.02445 5.04677 5.05739 5.07535 5.08231 5.10480 5.11491 5.13237 5.14001 5.17494 5.19532 5.21029 5.21611 5.22039 5.24662 5.26354 5.26868 5.28226 5.28652 5.30877 5.31948 5.33042 5.33242 5.34870 5.36500 5.38309 5.39626 5.40324 5.42250 5.42993 5.44530 5.46087 5.46294 5.48397 5.49816 5.50732 5.52472 5.57002 5.58133 5.59450 5.59684 5.61170 5.61853 5.62531 5.66067 5.67793 5.70856 5.74158 5.75859 5.76800 5.77528 5.77570 5.78148 5.83825 5.84763 5.87859 6.91830 6.92596 6.96380 6.97753 6.98747 6.99875 7.02623 7.03137 7.03869 7.06292 7.06617 7.07879 7.12077 7.15276 14.34057 14.34218 14.35004 14.35480 14.36054 14.38317 14.38900 14.39738 14.39849 14.40796 14.41033 14.41813 14.43351 14.43719 14.44867 14.46039 14.47011 14.47818 14.48616 14.50752 14.55781 14.65660 14.66197 14.66668 14.67279 14.69287 14.70866 14.71362 15.04260 15.05304 15.06395 15.07483 15.09341 15.09976 15.12893 49.97901 49.99733 50.00667 50.02000 50.03914 50.05612 50.08472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.651463 0.415576 0.259237 0.358791 -0.568085 0.283078 -0.594199 0.293116 0.284370 0.292079 -0.683397 0.342636 -0.688151 0.426364 0.256214 -0.624736 0.229517 0.387072 -0.638860 0.389039 0.231801 -0.00000 -0.3872 -1.3206 1.2741 1.8755 -29.9923 -39.0901 -56.6605 -1.2198 -0.1861 3.8282 11.9220 2.8242 -14.7462 -1.2198 -0.1861 3.8282 -4.2416 -10.8602 -1.9323 -4.5941 -11.8563 24.7298 2.4408 6.0274 5.4569 3.1728 -802.2082 -433.7164 -340.3372 7.3706 5.3019 -22.0631 18.2949 1.4569 -0.3746 -140.9267 -225.3146 -132.0716 57.1652 -6.6586 2.0079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446539 RMSD=9.176e-09 Dipole=-0.6916469,-0.0610093,0.2497232 Quadrupole=-1.5506479,8.2803939,-6.729746,-2.5631435,6.2580875,2.5815838 PG=C01 [X(H14O7)] 0 -1.8468414185 1.7554045966 -0.4080189313 0 -1.1115993146 2.3461444701 -0.1182627013 0 -2.5851656457 2.32264314 -0.6476557024 0 0.4331729895 0.1072857446 1.0472437165 0 -1.2492142575 -0.4212484364 1.3743069625 0 -1.2805427862 -1.236321061 0.8481435279 0 -0.142864689 -0.0595570081 -1.8329841208 0 0.5521886798 0.2057912164 -1.2017843724 0 -1.7322866043 0.2428462416 0.8547153485 0 -0.8657945039 0.5576368153 -1.6276070525 0 1.2631930654 0.4192259493 0.6185566349 0 1.8602850063 -0.3497168833 0.6601182178 0 -0.5213894713 -2.3973683825 -0.6088371047 0 -0.4436001366 -1.6068243243 -1.2074543241 0 -0.8949413756 -3.1123513918 -1.1322648454 0 2.0778281442 -2.2378300088 0.4734117349 0 2.2704390815 -2.8565409936 1.1831502273 0 1.2022511589 -2.487641232 0.1190217052 0 0.4540980202 2.9775941292 0.3545168629 0 0.9899300402 2.1670438098 0.491693324 0 0.607829316 3.5367878117 1.1209994823