Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8047,.3804,-.5277;2.0849,.9104,-.4002;.8824,-.6911,-1.495;.3816,-.1505,.6838;-.1646,1.3685,-.96;-1.6176,1.3656,-.5743;2.0271,-3.4966,-1.1319;3.6372,-1.6501,1.4335;-3.8135,4.0949,-.1031;-3.1298,-1.1714,1.2414;2.4666,-2.6436,-.9919;1.8291,-1.919,-1.2515;-2.6008,1.3614,-.2786;-2.8483,2.2889,.0699;2.6831,-2.5205,.0774;-2.6871,.6787,.4775;-3.219,3.6987,.5435;-3.7461,3.6369,1.3485;2.9466,-2.3234,1.3636;2.1626,-1.916,1.756;-2.7259,-.3704,1.5941;-1.7996,-.6074,1.7293;-.023,1.7048,-1.8484; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.9454082537 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.060e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8047,.3804,-.5277;2.0849,.9104,-.4002;.8824,-.6911,-1.495;.3816,-.1505,.6838;-.1646,1.3685,-.96;-1.6176,1.3656,-.5743;2.0271,-3.4966,-1.1319;3.6372,-1.6501,1.4335;-3.8135,4.0949,-.1031;-3.1298,-1.1714,1.2414;2.4666,-2.6436,-.9919;1.8291,-1.919,-1.2515;-2.6008,1.3614,-.2786;-2.8483,2.2889,.0699;2.6831,-2.5205,.0774;-2.6871,.6787,.4775;-3.219,3.6987,.5435;-3.7461,3.6369,1.3485;2.9466,-2.3234,1.3636;2.1626,-1.916,1.756;-2.7259,-.3704,1.5941;-1.7996,-.6074,1.7293;-.023,1.7048,-1.8484; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1640 GEPOL Volume 1055.1794 GEPOL Surface-area 802.6045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16043909 651.94540825 -1434.10584734 -2369.91603828 935.81019094 -0.15089713 -1559.41079356 777.25035447 2.00631725 46.000016289723 46.000016289723 92.000032579446 -49.265780534041 -4.187135935456 -53.452916469497 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0422 -681.6741 -681.4683 -532.3888 -531.7280 -531.6910 -531.0501 -531.0266 -530.3407 -192.0950 -35.7192 -34.5277 -34.2797 -32.7667 -32.1730 -31.5782 -31.0081 -30.8481 -30.1030 -18.1496 -17.9242 -17.5180 -17.4532 -17.2509 -17.1328 -16.5717 -16.5452 -16.0786 -15.2987 -15.1567 -13.9423 -13.8037 -13.2593 -13.1167 -12.9321 -12.8148 -12.7560 -12.3620 -12.1844 -12.0499 -11.6007 -11.4655 -11.2386 -10.9933 -10.7866 -10.2573 2.9222 3.3511 3.8762 4.2775 4.5189 5.5285 6.0465 6.0850 6.4717 6.7114 7.2180 8.1698 8.8885 9.2409 9.6998 9.7310 10.3630 12.0504 12.8804 13.5641 14.8623 20.9835 21.0498 21.6822 22.3784 22.7838 23.0987 23.6788 23.8241 24.0695 24.6015 25.4938 25.6097 25.7188 26.1362 26.6039 26.9858 27.4526 27.7084 27.8514 28.6055 29.8661 29.9282 30.3687 30.8379 31.0135 31.3280 31.6628 31.8140 31.9573 32.3952 32.5079 32.7908 33.1233 33.6722 33.8386 34.3111 34.7122 35.1675 35.7807 35.8859 36.3665 36.7815 37.7740 38.3614 39.0299 39.4984 41.2507 42.6839 44.9595 45.5807 45.9805 46.2670 46.4952 46.5970 46.7588 47.0851 47.1713 47.3463 47.4719 47.6780 47.7896 47.8690 47.8793 48.5886 48.7048 48.9462 49.0777 49.2923 49.5186 49.9725 50.6274 51.4778 52.1058 52.4355 52.8634 53.6069 56.4783 62.7053 64.4466 64.7466 65.0086 65.4472 65.8975 67.2467 68.3362 70.4986 71.5111 72.1068 72.1717 73.0800 74.0015 76.1197 77.6631 79.1951 79.8342 83.0253 86.6824 88.8592 88.9610 270.8485 687.5235 688.2711 690.8151 694.0487 696.2934 697.8484 889.7348 890.6740 898.4331 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704682 -0.398016 -0.434643 -0.398711 -0.764179 0.531208 0.526106 0.506290 0.486895 0.486653 -0.841722 0.531968 -0.900986 0.512116 0.537867 0.511716 -0.856777 0.486713 -0.840048 0.504491 -0.858739 0.480434 0.486680 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2953 9.3980 9.4346 9.3987 8.7642 0.4688 0.4739 0.4937 0.5131 0.5133 8.8417 0.4680 8.9010 0.4879 0.4621 0.4883 8.8568 0.5133 8.8400 0.4955 8.8587 0.5196 0.5133 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7047 -0.3980 -0.4346 -0.3987 -0.7642 0.5312 0.5261 0.5063 0.4869 0.4867 -0.8417 0.5320 -0.9010 0.5121 0.5379 0.5117 -0.8568 0.4867 -0.8400 0.5045 -0.8587 0.4804 0.4867 3.6474 1.0020 0.9711 0.9991 1.8812 0.7410 0.7134 0.7302 0.7477 0.7481 1.7790 0.7385 1.6915 0.7654 0.7207 0.7650 1.7241 0.7481 1.7668 0.7367 1.7223 0.7634 0.7443 3.6474 1.0020 0.9711 0.9991 1.8812 0.7410 0.7134 0.7302 0.7477 0.7481 1.7790 0.7385 1.6915 0.7654 0.7207 0.7650 1.7241 0.7481 1.7668 0.7367 1.7223 0.7634 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9706 0.7750 0.9280 0.9084 0.1525 0.2029 0.7328 0.5310 0.7117 0.7298 0.7483 0.7490 0.5812 0.4409 0.5505 0.5497 0.2129 0.2810 0.2143 0.7486 0.7239 0.7393 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007431110 -782.098632113764 -11.23552 8.99151 -2.24400 -1.03234 -0.79625 -1.82859 4.81916 -3.94711 0.87205 3.02320 7.68437 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8029,.3872,-.5304;2.0837,.9184,-.405;.8821,-.6875,-1.4936;.3832,-.1401,.6874;-.1672,1.3712,-.9636;-1.6192,1.365,-.5773;2.0133,-3.4924,-1.1311;3.642,-1.6592,1.4392;-3.811,4.0918,-.1012;-3.1288,-1.1731,1.2404;2.4633,-2.6443,-.9925;1.8325,-1.9152,-1.2497;-2.6025,1.3588,-.2802;-2.8497,2.2866,.0686;2.6826,-2.522,.0765;-2.6852,.6775,.478;-3.2143,3.6954,.5443;-3.7404,3.6282,1.3496;2.9451,-2.3265,1.367;2.1642,-1.9153,1.7634;-2.7246,-.3717,1.5932;-1.7988,-.6075,1.7282;-.0225,1.7042,-1.8553; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.7697553892 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.060e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8029,.3872,-.5304;2.0837,.9184,-.405;.8821,-.6875,-1.4936;.3832,-.1401,.6874;-.1672,1.3712,-.9636;-1.6192,1.365,-.5773;2.0133,-3.4924,-1.1311;3.642,-1.6592,1.4392;-3.811,4.0918,-.1012;-3.1288,-1.1731,1.2404;2.4633,-2.6443,-.9925;1.8325,-1.9152,-1.2497;-2.6025,1.3588,-.2802;-2.8497,2.2866,.0686;2.6826,-2.522,.0765;-2.6852,.6775,.478;-3.2143,3.6954,.5443;-3.7404,3.6282,1.3496;2.9451,-2.3265,1.367;2.1642,-1.9153,1.7634;-2.7246,-.3717,1.5932;-1.7988,-.6075,1.7282;-.0225,1.7042,-1.8553; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1637 GEPOL Volume 1055.4870 GEPOL Surface-area 803.0405 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16053774 651.76975539 -1433.93029313 -2369.58157446 935.65128133 -0.15113438 -1559.39628261 777.23574487 2.00633629 46.000013502300 46.000013502300 92.000027004601 -49.263982441272 -4.186946582395 -53.450929023666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0378 -681.6515 -681.4610 -532.4159 -531.7194 -531.6830 -531.0518 -531.0377 -530.3587 -192.0954 -35.7020 -34.5133 -34.2605 -32.7784 -32.1673 -31.5644 -31.0109 -30.8486 -30.1079 -18.1543 -17.9247 -17.5081 -17.4489 -17.2408 -17.1202 -16.5777 -16.5490 -16.0696 -15.2888 -15.1388 -13.9432 -13.8067 -13.2557 -13.1099 -12.9317 -12.8151 -12.7469 -12.3613 -12.1767 -12.0358 -11.5901 -11.4612 -11.2462 -10.9980 -10.7877 -10.2647 2.9178 3.3486 3.8753 4.2708 4.5007 5.5272 6.0413 6.0849 6.4679 6.7098 7.2102 8.1631 8.8808 9.2135 9.7028 9.7380 10.3536 12.0542 12.9091 13.5326 14.8374 20.9904 21.0504 21.6772 22.3842 22.7903 23.1190 23.6693 23.8278 24.0666 24.5956 25.4932 25.6071 25.7151 26.1258 26.5992 26.9939 27.4351 27.7018 27.8145 28.6062 29.8803 29.9299 30.3716 30.8431 31.0130 31.3221 31.6619 31.8078 31.9548 32.3950 32.5079 32.7770 33.1297 33.6564 33.8443 34.3094 34.7148 35.1672 35.7706 35.8891 36.3581 36.7858 37.7695 38.3425 39.0211 39.4884 41.2565 42.6757 44.9386 45.5623 45.9686 46.2614 46.5025 46.5990 46.7663 47.0865 47.1659 47.3418 47.4710 47.6841 47.7865 47.8650 47.8737 48.5702 48.6976 48.9464 49.0641 49.2720 49.4906 49.9618 50.6087 51.4603 52.0921 52.4296 52.8665 53.6040 56.4650 62.7645 64.4345 64.7450 65.0031 65.4431 65.8221 67.2174 68.2903 70.5097 71.4933 72.0939 72.1794 73.0577 73.9582 76.1133 77.6898 79.2021 79.7406 83.0412 86.6593 88.8434 88.9069 270.8178 687.5245 688.2493 690.8304 694.0549 696.2404 697.8700 889.7272 890.6489 898.3871 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705412 -0.398856 -0.434472 -0.401038 -0.762827 0.531290 0.526476 0.506094 0.487079 0.486779 -0.841336 0.531954 -0.901112 0.511920 0.537981 0.511640 -0.856685 0.486776 -0.840307 0.504398 -0.858773 0.480408 0.487199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2946 9.3989 9.4345 9.4010 8.7628 0.4687 0.4735 0.4939 0.5129 0.5132 8.8413 0.4680 8.9011 0.4881 0.4620 0.4884 8.8567 0.5132 8.8403 0.4956 8.8588 0.5196 0.5128 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.3989 -0.4345 -0.4010 -0.7628 0.5313 0.5265 0.5061 0.4871 0.4868 -0.8413 0.5320 -0.9011 0.5119 0.5380 0.5116 -0.8567 0.4868 -0.8403 0.5044 -0.8588 0.4804 0.4872 3.6465 1.0009 0.9716 0.9961 1.8831 0.7407 0.7130 0.7303 0.7476 0.7481 1.7800 0.7387 1.6914 0.7655 0.7208 0.7650 1.7244 0.7480 1.7664 0.7368 1.7222 0.7634 0.7439 3.6465 1.0009 0.9716 0.9961 1.8831 0.7407 0.7130 0.7303 0.7476 0.7481 1.7800 0.7387 1.6914 0.7655 0.7208 0.7650 1.7244 0.7480 1.7664 0.7368 1.7222 0.7634 0.7439 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9695 0.7758 0.9250 0.9109 0.1523 0.2026 0.7324 0.5311 0.7114 0.7300 0.7482 0.7489 0.5817 0.4417 0.5501 0.5496 0.2134 0.2803 0.2144 0.7485 0.7241 0.7392 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007426177 -782.098751735699 -11.22671 8.98481 -2.24189 -1.09359 -0.75123 -1.84482 4.82864 -3.95970 0.86894 3.03060 7.70316 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8004,.4003,-.5355;2.0821,.9337,-.4119;.8813,-.6779,-1.4935;.3844,-.1238,.6894;-.1712,1.3782,-.9703;-1.622,1.3607,-.5846;1.9994,-3.4868,-1.1308;3.6476,-1.6713,1.4438;-3.8046,4.0851,-.0971;-3.1262,-1.1746,1.2424;2.4566,-2.6428,-.9892;1.8293,-1.9114,-1.2431;-2.6051,1.3539,-.2855;-2.8475,2.2819,.0682;2.6721,-2.5242,.0798;-2.6859,.6708,.4718;-3.2062,3.6881,.547;-3.7307,3.6152,1.3527;2.9456,-2.3335,1.3733;2.1692,-1.9194,1.7761;-2.7205,-.3722,1.5915;-1.7948,-.6071,1.7259;-.0224,1.7063,-1.8648; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.6010839253 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.057e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.8004,.4003,-.5355;2.0821,.9337,-.4119;.8813,-.6779,-1.4935;.3844,-.1238,.6894;-.1712,1.3782,-.9703;-1.622,1.3607,-.5846;1.9994,-3.4868,-1.1308;3.6476,-1.6713,1.4438;-3.8046,4.0851,-.0971;-3.1262,-1.1746,1.2424;2.4566,-2.6428,-.9892;1.8293,-1.9114,-1.2431;-2.6051,1.3539,-.2855;-2.8475,2.2819,.0682;2.6721,-2.5242,.0798;-2.6859,.6708,.4718;-3.2062,3.6881,.547;-3.7307,3.6152,1.3527;2.9456,-2.3335,1.3733;2.1692,-1.9194,1.7761;-2.7205,-.3722,1.5915;-1.7948,-.6071,1.7259;-.0224,1.7063,-1.8648; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1637 GEPOL Volume 1055.9104 GEPOL Surface-area 803.8144 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16054943 651.60108393 -1433.76163335 -2369.26052833 935.49889498 -0.15163928 -1559.38811787 777.22756844 2.00634689 46.000009724892 46.000009724892 92.000019449785 -49.262978864320 -4.186803681272 -53.449782545591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0385 -681.6280 -681.4534 -532.4398 -531.7094 -531.6745 -531.0515 -531.0437 -530.3773 -192.0949 -35.6829 -34.4957 -34.2365 -32.8000 -32.1597 -31.5545 -31.0137 -30.8490 -30.1255 -18.1559 -17.9308 -17.4938 -17.4442 -17.2340 -17.1118 -16.5833 -16.5560 -16.0622 -15.2773 -15.1175 -13.9402 -13.8127 -13.2536 -13.1056 -12.9298 -12.8207 -12.7350 -12.3610 -12.1679 -12.0171 -11.5777 -11.4601 -11.2562 -11.0020 -10.7881 -10.2769 2.9140 3.3467 3.8763 4.2637 4.4860 5.5297 6.0374 6.0856 6.4580 6.7095 7.2030 8.1443 8.8770 9.1996 9.6926 9.7481 10.3533 12.0649 12.9425 13.4924 14.8057 20.9981 21.0673 21.6834 22.3858 22.7866 23.1568 23.6588 23.8286 24.0456 24.5879 25.4959 25.6107 25.7180 26.1178 26.5978 26.9975 27.4191 27.6955 27.7715 28.6103 29.8724 29.9454 30.3850 30.8480 31.0168 31.3139 31.6644 31.8039 31.9548 32.3900 32.5203 32.7668 33.1301 33.6345 33.8517 34.3112 34.7087 35.1658 35.7529 35.8793 36.3487 36.7882 37.7506 38.3090 39.0154 39.4963 41.2452 42.6513 44.9208 45.5463 45.9507 46.2456 46.4966 46.6033 46.7738 47.0950 47.1595 47.3269 47.4706 47.6950 47.7763 47.8604 47.8689 48.5515 48.6977 48.9414 49.0452 49.2468 49.4537 49.9449 50.6029 51.4519 52.0787 52.4284 52.8635 53.5962 56.4496 62.8404 64.4299 64.7444 65.0034 65.4448 65.7453 67.2159 68.2622 70.5278 71.4913 72.0842 72.1842 73.0392 73.9241 76.0660 77.7356 79.2098 79.6193 83.0614 86.6444 88.7806 88.8766 270.7798 687.5300 688.2253 690.8537 694.0634 696.2313 697.8968 889.7169 890.6118 898.3288 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.706171 -0.399888 -0.433957 -0.404324 -0.761078 0.531530 0.526873 0.505823 0.487276 0.486849 -0.840210 0.531987 -0.901463 0.511784 0.537866 0.511504 -0.856517 0.486938 -0.840744 0.504208 -0.858775 0.480418 0.487729 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2938 9.3999 9.4340 9.4043 8.7611 0.4685 0.4731 0.4942 0.5127 0.5132 8.8402 0.4680 8.9015 0.4882 0.4621 0.4885 8.8565 0.5131 8.8407 0.4958 8.8588 0.5196 0.5123 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7062 -0.3999 -0.4340 -0.4043 -0.7611 0.5315 0.5269 0.5058 0.4873 0.4868 -0.8402 0.5320 -0.9015 0.5118 0.5379 0.5115 -0.8565 0.4869 -0.8407 0.5042 -0.8588 0.4804 0.4877 3.6457 0.9996 0.9726 0.9918 1.8855 0.7402 0.7126 0.7306 0.7474 0.7480 1.7818 0.7389 1.6910 0.7654 0.7212 0.7651 1.7248 0.7479 1.7656 0.7367 1.7223 0.7635 0.7434 3.6457 0.9996 0.9726 0.9918 1.8855 0.7402 0.7126 0.7306 0.7474 0.7480 1.7818 0.7389 1.6910 0.7654 0.7212 0.7651 1.7248 0.7479 1.7656 0.7367 1.7223 0.7635 0.7434 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9683 0.7774 0.9209 0.9142 0.1518 0.2020 0.7320 0.5312 0.7112 0.7302 0.7480 0.7489 0.5826 0.4432 0.5495 0.5494 0.2141 0.2792 0.2146 0.7483 0.7247 0.7391 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007419596 -782.098788624588 -11.21674 8.97236 -2.24438 -1.21748 -0.67027 -1.88775 4.85471 -3.98710 0.86761 3.05836 7.77374 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7987,.413,-.5393;2.0803,.949,-.4187;.8798,-.6687,-1.4918;.3859,-.1077,.6905;-.1747,1.3862,-.9764;-1.6251,1.3602,-.5915;1.9803,-3.4822,-1.1238;3.6507,-1.6842,1.4515;-3.7977,4.0797,-.092;-3.1211,-1.1778,1.2421;2.4486,-2.6434,-.9855;1.8271,-1.9063,-1.2359;-2.6078,1.3471,-.2907;-2.852,2.2752,.0631;2.6736,-2.5269,.0799;-2.6824,.6664,.4698;-3.1978,3.6795,.5486;-3.7192,3.6044,1.3562;2.9431,-2.34,1.3786;2.1694,-1.9205,1.7804;-2.7155,-.3748,1.5897;-1.7891,-.6083,1.7232;-.0243,1.7095,-1.8723; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.5580635769 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.057e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7987,.413,-.5393;2.0803,.949,-.4187;.8798,-.6687,-1.4918;.3859,-.1077,.6905;-.1747,1.3862,-.9764;-1.6251,1.3602,-.5915;1.9803,-3.4822,-1.1238;3.6507,-1.6842,1.4515;-3.7977,4.0797,-.092;-3.1211,-1.1778,1.2421;2.4486,-2.6434,-.9855;1.8271,-1.9063,-1.2359;-2.6078,1.3471,-.2907;-2.852,2.2752,.0631;2.6736,-2.5269,.0799;-2.6824,.6664,.4698;-3.1978,3.6795,.5486;-3.7192,3.6044,1.3562;2.9431,-2.34,1.3786;2.1694,-1.9205,1.7804;-2.7155,-.3748,1.5897;-1.7891,-.6083,1.7232;-.0243,1.7095,-1.8723; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1636 GEPOL Volume 1056.0915 GEPOL Surface-area 804.1777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16055684 651.55806358 -1433.71862042 -2369.18115791 935.46253749 -0.15202736 -1559.38837847 777.22782163 2.00634658 46.000003752405 46.000003752405 92.000007504809 -49.262946248555 -4.186758985540 -53.449705234095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0393 -681.6161 -681.4504 -532.4588 -531.6992 -531.6697 -531.0521 -531.0497 -530.3826 -192.0925 -35.6746 -34.4862 -34.2236 -32.8145 -32.1566 -31.5475 -31.0180 -30.8514 -30.1390 -18.1574 -17.9410 -17.4799 -17.4426 -17.2331 -17.1065 -16.5868 -16.5635 -16.0597 -15.2729 -15.1073 -13.9433 -13.8204 -13.2542 -13.1033 -12.9299 -12.8239 -12.7283 -12.3617 -12.1634 -12.0062 -11.5708 -11.4542 -11.2614 -11.0061 -10.7896 -10.2825 2.9108 3.3463 3.8774 4.2602 4.4834 5.5323 6.0358 6.0895 6.4465 6.7127 7.1976 8.1358 8.8818 9.1831 9.7011 9.7564 10.3467 12.0775 12.9631 13.4693 14.7939 20.9928 21.0666 21.6864 22.3919 22.7863 23.1779 23.6481 23.8341 24.0378 24.5835 25.5060 25.6090 25.7136 26.1164 26.5943 27.0080 27.4054 27.6854 27.7494 28.6218 29.8713 29.9649 30.3952 30.8687 31.0206 31.3160 31.6735 31.8010 31.9539 32.3914 32.5328 32.7643 33.1247 33.6226 33.8610 34.3096 34.7099 35.1669 35.7394 35.8869 36.3467 36.7934 37.7345 38.2879 39.0048 39.4913 41.2390 42.6242 44.9112 45.5456 45.9325 46.2313 46.4940 46.6047 46.7737 47.0889 47.1539 47.3300 47.4665 47.7106 47.7760 47.8522 47.8650 48.5521 48.6983 48.9386 49.0367 49.2229 49.4256 49.9260 50.5920 51.4498 52.0622 52.4276 52.8705 53.6018 56.4351 62.8782 64.4358 64.7474 65.0113 65.4483 65.7240 67.2195 68.2053 70.5397 71.5127 72.0861 72.1889 73.0358 73.9196 76.0166 77.7714 79.2272 79.5742 83.0793 86.6545 88.7500 88.8640 270.7596 687.5347 688.2188 690.8798 694.0728 696.1821 697.9225 889.7198 890.5917 898.2973 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.706321 -0.400438 -0.433314 -0.406233 -0.760096 0.531564 0.527311 0.505551 0.487438 0.486883 -0.839518 0.532317 -0.901689 0.511623 0.537700 0.511445 -0.856352 0.487100 -0.841170 0.503937 -0.858802 0.480515 0.487905 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2937 9.4004 9.4333 9.4062 8.7601 0.4684 0.4727 0.4944 0.5126 0.5131 8.8395 0.4677 8.9017 0.4884 0.4623 0.4886 8.8564 0.5129 8.8412 0.4961 8.8588 0.5195 0.5121 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7063 -0.4004 -0.4333 -0.4062 -0.7601 0.5316 0.5273 0.5056 0.4874 0.4869 -0.8395 0.5323 -0.9017 0.5116 0.5377 0.5114 -0.8564 0.4871 -0.8412 0.5039 -0.8588 0.4805 0.4879 3.6456 0.9989 0.9737 0.9892 1.8867 0.7401 0.7122 0.7308 0.7473 0.7480 1.7830 0.7387 1.6908 0.7654 0.7218 0.7650 1.7252 0.7477 1.7649 0.7369 1.7223 0.7635 0.7432 3.6456 0.9989 0.9737 0.9892 1.8867 0.7401 0.7122 0.7308 0.7473 0.7480 1.7830 0.7387 1.6908 0.7654 0.7218 0.7650 1.7252 0.7477 1.7649 0.7369 1.7223 0.7635 0.7432 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9677 0.7789 0.9185 0.9160 0.1515 0.2016 0.7319 0.5316 0.7108 0.7305 0.7478 0.7488 0.5827 0.4448 0.5489 0.5491 0.2148 0.2783 0.2148 0.7481 0.7251 0.7389 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007415557 -782.098801410714 -11.20289 8.96250 -2.24039 -1.32830 -0.58648 -1.91479 4.87868 -4.00666 0.87203 3.07346 7.81213 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7983,.4232,-.5424;2.0789,.9621,-.4249;.8792,-.6614,-1.4903;.3882,-.0942,.6901;-.1768,1.3936,-.9816;-1.628,1.3563,-.5992;1.9647,-3.478,-1.1189;3.6535,-1.6952,1.4551;-3.7932,4.0742,-.087;-3.1153,-1.181,1.2435;2.4409,-2.6437,-.9801;1.8276,-1.9006,-1.2337;-2.6097,1.3421,-.296;-2.8498,2.2707,.0611;2.6637,-2.5293,.0841;-2.6815,.6614,.4649;-3.1917,3.6725,.551;-3.7112,3.5948,1.3596;2.941,-2.3457,1.3839;2.1716,-1.9207,1.7878;-2.7096,-.3766,1.5875;-1.7824,-.6087,1.7192;-.0273,1.7136,-1.8783; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.5865087978 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7983,.4232,-.5424;2.0789,.9621,-.4249;.8792,-.6614,-1.4903;.3882,-.0942,.6901;-.1768,1.3936,-.9816;-1.628,1.3563,-.5992;1.9647,-3.478,-1.1189;3.6535,-1.6952,1.4551;-3.7932,4.0742,-.087;-3.1153,-1.181,1.2435;2.4409,-2.6437,-.9801;1.8276,-1.9006,-1.2337;-2.6097,1.3421,-.296;-2.8498,2.2707,.0611;2.6637,-2.5293,.0841;-2.6815,.6614,.4649;-3.1917,3.6725,.551;-3.7112,3.5948,1.3596;2.941,-2.3457,1.3839;2.1716,-1.9207,1.7878;-2.7096,-.3766,1.5875;-1.7824,-.6087,1.7192;-.0273,1.7136,-1.8783; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1634 GEPOL Volume 1056.1456 GEPOL Surface-area 804.4909 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16056904 651.58650880 -1433.74707784 -2369.23581801 935.48874017 -0.15232642 -1559.39160514 777.23103610 2.00634243 46.000000304277 46.000000304277 92.000000608554 -49.263295636267 -4.186775058529 -53.450070694796 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0402 -681.6126 -681.4490 -532.4714 -531.6891 -531.6681 -531.0537 -531.0518 -530.3785 -192.0886 -35.6747 -34.4847 -34.2207 -32.8262 -32.1563 -31.5415 -31.0206 -30.8529 -30.1411 -18.1616 -17.9504 -17.4690 -17.4422 -17.2346 -17.1001 -16.5867 -16.5681 -16.0596 -15.2741 -15.1061 -13.9407 -13.8241 -13.2560 -13.1050 -12.9307 -12.8260 -12.7274 -12.3649 -12.1623 -12.0022 -11.5684 -11.4517 -11.2585 -11.0075 -10.7900 -10.2820 2.9101 3.3461 3.8788 4.2575 4.4869 5.5354 6.0353 6.0922 6.4362 6.7157 7.1966 8.1319 8.8865 9.1907 9.6876 9.7590 10.3520 12.0929 12.9596 13.4681 14.7968 20.9936 21.0866 21.6745 22.3916 22.7749 23.1908 23.6419 23.8349 24.0272 24.5777 25.5130 25.6131 25.7166 26.1162 26.5988 27.0142 27.3958 27.6785 27.7422 28.6323 29.8689 29.9867 30.4068 30.8716 31.0283 31.3179 31.6792 31.7967 31.9535 32.3835 32.5411 32.7544 33.1176 33.6194 33.8679 34.3080 34.7105 35.1641 35.7193 35.8921 36.3463 36.7972 37.7235 38.2691 39.0029 39.5141 41.2167 42.6059 44.9136 45.5531 45.9214 46.2337 46.4827 46.6087 46.7763 47.1010 47.1533 47.3290 47.4647 47.7179 47.7749 47.8482 47.8652 48.5633 48.7005 48.9385 49.0355 49.2145 49.4118 49.9108 50.5911 51.4604 52.0530 52.4383 52.8599 53.6139 56.4278 62.8799 64.4423 64.7482 65.0147 65.4627 65.7350 67.2348 68.1797 70.5386 71.5234 72.0870 72.1881 73.0399 73.9221 75.9915 77.7947 79.2173 79.5453 83.0883 86.6697 88.7544 88.8612 270.7565 687.5360 688.2059 690.8925 694.0771 696.1849 697.9351 889.7280 890.5959 898.2929 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705914 -0.400485 -0.432789 -0.406603 -0.760017 0.531471 0.527586 0.505281 0.487551 0.486887 -0.838915 0.532564 -0.901736 0.511557 0.537614 0.511364 -0.856249 0.487228 -0.841471 0.503709 -0.858844 0.480558 0.487828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2941 9.4005 9.4328 9.4066 8.7600 0.4685 0.4724 0.4947 0.5124 0.5131 8.8389 0.4674 8.9017 0.4884 0.4624 0.4886 8.8562 0.5128 8.8415 0.4963 8.8588 0.5194 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7059 -0.4005 -0.4328 -0.4066 -0.7600 0.5315 0.5276 0.5053 0.4876 0.4869 -0.8389 0.5326 -0.9017 0.5116 0.5376 0.5114 -0.8562 0.4872 -0.8415 0.5037 -0.8588 0.4806 0.4878 3.6462 0.9988 0.9746 0.9887 1.8868 0.7402 0.7119 0.7310 0.7472 0.7480 1.7839 0.7386 1.6909 0.7653 0.7222 0.7651 1.7255 0.7476 1.7642 0.7370 1.7222 0.7635 0.7433 3.6462 0.9988 0.9746 0.9887 1.8868 0.7402 0.7119 0.7310 0.7472 0.7480 1.7839 0.7386 1.6909 0.7653 0.7222 0.7651 1.7255 0.7476 1.7642 0.7370 1.7222 0.7635 0.7433 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9677 0.7800 0.9182 0.9160 0.1513 0.2015 0.7320 0.5318 0.7106 0.7308 0.7477 0.7488 0.5827 0.4460 0.5485 0.5491 0.2151 0.2773 0.2149 0.7480 0.7256 0.7387 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007412998 -782.098816330430 -11.19970 8.95883 -2.24087 -1.42301 -0.52010 -1.94311 4.89839 -4.02431 0.87407 3.09212 7.85954 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7993,.445,-.548;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4214,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.5821;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.7356666748 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7993,.445,-.548;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4214,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.5821;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1639 GEPOL Volume 1056.2283 GEPOL Surface-area 804.9945 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16058651 651.73566667 -1433.89625319 -2369.53096163 935.63470844 -0.15298088 -1559.39768058 777.23709407 2.00633461 45.999995512782 45.999995512782 91.999991025564 -49.263986348449 -4.186821349653 -53.450807698102 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0419 -681.6117 -681.4469 -532.4853 -531.6767 -531.6677 -531.0593 -531.0523 -530.3677 -192.0806 -35.6822 -34.4895 -34.2234 -32.8479 -32.1566 -31.5291 -31.0238 -30.8541 -30.1332 -18.1760 -17.9663 -17.4507 -17.4395 -17.2371 -17.0853 -16.5848 -16.5727 -16.0602 -15.2789 -15.1116 -13.9398 -13.8326 -13.2584 -13.1106 -12.9321 -12.8324 -12.7296 -12.3702 -12.1631 -12.0017 -11.5683 -11.4447 -11.2488 -11.0085 -10.7916 -10.2746 2.9087 3.3462 3.8814 4.2565 4.4947 5.5375 6.0336 6.0987 6.4259 6.7198 7.1955 8.1268 8.8932 9.1902 9.6823 9.7622 10.3569 12.1200 12.9427 13.4744 14.8131 20.9944 21.1016 21.6824 22.3896 22.7532 23.2133 23.6299 23.8349 24.0114 24.5692 25.5277 25.6139 25.7191 26.1189 26.6098 27.0194 27.3831 27.6724 27.7388 28.6503 29.8553 30.0120 30.4217 30.8915 31.0381 31.3191 31.6918 31.7927 31.9458 32.3752 32.5684 32.7514 33.0976 33.6035 33.8812 34.3025 34.7130 35.1605 35.6902 35.9011 36.3451 36.8012 37.6997 38.2408 39.0037 39.5466 41.1731 42.5991 44.9222 45.5676 45.9010 46.2312 46.4650 46.6147 46.7754 47.1087 47.1549 47.3363 47.4590 47.7404 47.7742 47.8418 47.8667 48.5952 48.7134 48.9468 49.0453 49.1955 49.3886 49.8815 50.5839 51.4749 52.0330 52.4593 52.8621 53.6341 56.4082 62.8470 64.4482 64.7539 65.0273 65.4892 65.7797 67.2733 68.1595 70.5314 71.5387 72.0828 72.1853 73.0453 73.9254 75.9723 77.8228 79.1832 79.5230 83.1001 86.7124 88.7861 88.8629 270.7587 687.5365 688.1947 690.9155 694.0805 696.1682 697.9503 889.7576 890.6186 898.3025 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705060 -0.400082 -0.431864 -0.406102 -0.760705 0.531115 0.527971 0.504831 0.487736 0.486880 -0.837694 0.532986 -0.901637 0.511397 0.537408 0.511239 -0.856035 0.487401 -0.842300 0.503250 -0.859017 0.480634 0.487527 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2949 9.4001 9.4319 9.4061 8.7607 0.4689 0.4720 0.4952 0.5123 0.5131 8.8377 0.4670 8.9016 0.4886 0.4626 0.4888 8.8560 0.5126 8.8423 0.4967 8.8590 0.5194 0.5125 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7051 -0.4001 -0.4319 -0.4061 -0.7607 0.5311 0.5280 0.5048 0.4877 0.4869 -0.8377 0.5330 -0.9016 0.5114 0.5374 0.5112 -0.8560 0.4874 -0.8423 0.5033 -0.8590 0.4806 0.4875 3.6475 0.9992 0.9759 0.9893 1.8859 0.7407 0.7115 0.7314 0.7470 0.7480 1.7856 0.7383 1.6911 0.7652 0.7230 0.7652 1.7259 0.7475 1.7627 0.7371 1.7221 0.7636 0.7435 3.6475 0.9992 0.9759 0.9893 1.8859 0.7407 0.7115 0.7314 0.7470 0.7480 1.7856 0.7383 1.6911 0.7652 0.7230 0.7652 1.7259 0.7475 1.7627 0.7371 1.7221 0.7636 0.7435 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9684 0.7816 0.9191 0.9146 0.1512 0.2017 0.7323 0.5323 0.7102 0.7313 0.7475 0.7488 0.5824 0.4488 0.5479 0.5492 0.2158 0.2754 0.2150 0.7479 0.7264 0.7385 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007408812 -782.098825026642 -11.20661 8.96031 -2.24631 -1.62762 -0.37843 -2.00606 4.94773 -4.05493 0.89280 3.14122 7.98434 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7993,.445,-.548;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4214,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.5821;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.7356666748 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.7993,.445,-.548;2.0776,.9896,-.4374;.8796,-.645,-1.4877;.3937,-.0654,.688;-.1798,1.4105,-.9924;-1.633,1.3525,-.6143;1.9342,-3.4715,-1.1064;3.658,-1.7183,1.4655;-3.7847,4.065,-.0746;-3.1001,-1.189,1.2465;2.4214,-2.6436,-.9692;1.8166,-1.8929,-1.2224;-2.6132,1.331,-.3085;-2.8506,2.2586,.0554;2.6487,-2.5341,.0907;-2.6783,.6486,.4519;-3.1799,3.6566,.5558;-3.6934,3.5759,1.368;2.9349,-2.3569,1.3945;2.1734,-1.9192,1.7997;-2.6942,-.3813,1.5821;-1.7653,-.6103,1.7092;-.0342,1.724,-1.8911; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1639 GEPOL Volume 1056.2283 GEPOL Surface-area 804.9945 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16058770 651.73566667 -1433.89625438 -2369.53111890 935.63486452 -0.15298058 -1559.39784926 777.23726155 2.00633439 45.999995512860 45.999995512860 91.999991025720 -49.263988803795 -4.186821316849 -53.450810120644 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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36.3448 36.8016 37.6994 38.2402 39.0035 39.5466 41.1731 42.5982 44.9215 45.5660 45.8976 46.2311 46.4652 46.6152 46.7757 47.1107 47.1550 47.3381 47.4591 47.7410 47.7743 47.8417 47.8670 48.5950 48.7136 48.9466 49.0453 49.1946 49.3885 49.8820 50.5839 51.4750 52.0329 52.4594 52.8618 53.6340 56.4079 62.8465 64.4509 64.7540 65.0273 65.4887 65.7792 67.2726 68.1565 70.5309 71.5418 72.0827 72.1855 73.0454 73.9255 75.9699 77.8235 79.1837 79.5214 83.0997 86.7117 88.7854 88.8623 270.7577 687.5372 688.1979 690.9158 694.0808 696.1626 697.9529 889.7562 890.6176 898.3013 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705054 -0.400082 -0.431863 -0.406103 -0.760697 0.531102 0.528043 0.504772 0.487738 0.486874 -0.837906 0.533056 -0.901591 0.511379 0.537430 0.511221 -0.856044 0.487412 -0.842116 0.503170 -0.859005 0.480629 0.487528 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2949 9.4001 9.4319 9.4061 8.7607 0.4689 0.4720 0.4952 0.5123 0.5131 8.8379 0.4669 8.9016 0.4886 0.4626 0.4888 8.8560 0.5126 8.8421 0.4968 8.8590 0.5194 0.5125 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7051 -0.4001 -0.4319 -0.4061 -0.7607 0.5311 0.5280 0.5048 0.4877 0.4869 -0.8379 0.5331 -0.9016 0.5114 0.5374 0.5112 -0.8560 0.4874 -0.8421 0.5032 -0.8590 0.4806 0.4875 3.6475 0.9992 0.9759 0.9893 1.8859 0.7407 0.7115 0.7315 0.7470 0.7480 1.7853 0.7382 1.6911 0.7652 0.7229 0.7653 1.7259 0.7474 1.7629 0.7372 1.7221 0.7636 0.7435 3.6475 0.9992 0.9759 0.9893 1.8859 0.7407 0.7115 0.7315 0.7470 0.7480 1.7853 0.7382 1.6911 0.7652 0.7229 0.7653 1.7259 0.7474 1.7629 0.7372 1.7221 0.7636 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.7816 0.9191 0.9146 0.1512 0.2017 0.7323 0.5323 0.7102 0.7314 0.7475 0.7488 0.5823 0.4487 0.5479 0.5492 0.2158 0.2755 0.2150 0.7479 0.7265 0.7385 0 1 0 2 0 3 0 4 2 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007408812 -782.098826219292 -11.20661 8.96017 -2.24645 -1.62762 -0.37850 -2.00612 4.94773 -4.05495 0.89278 3.14135 7.98469