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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1119,.49,-.0403;.1317,.8619,.8879;1.1984,1.4192,-1.0598;2.324,.3512,.6241;.7816,-.8324,-.6823;.7274,-1.6415,-.0499;-.0155,-.8701,-1.3589;-1.4141,3.2142,-.8551;-2.6682,1.448,-1.222;1.6705,-.9317,3.0127;-1.1038,-1.0282,-2.2955;-1.8179,-.3626,-2.0954;.6461,-2.8004,.8887;1.4255,-3.3587,.7654;-.7972,-.8216,-3.1877;.7569,-2.387,1.7776;-3.0216,.6955,-1.7436;-3.6073,.2294,-1.1303;-2.0132,2.7492,-.2635;-1.4294,2.2455,.3167;.9478,-1.5357,3.2174;.1708,-.9693,3.2711; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.2307778898 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1119,.49,-.0403;.1317,.8619,.8879;1.1984,1.4192,-1.0598;2.324,.3512,.6241;.7816,-.8324,-.6823;.7274,-1.6415,-.0499;-.0155,-.8701,-1.3589;-1.4141,3.2142,-.8551;-2.6682,1.448,-1.222;1.6705,-.9317,3.0127;-1.1038,-1.0282,-2.2955;-1.8179,-.3626,-2.0954;.6461,-2.8004,.8887;1.4255,-3.3587,.7654;-.7972,-.8216,-3.1877;.7569,-2.387,1.7776;-3.0216,.6955,-1.7436;-3.6073,.2294,-1.1303;-2.0132,2.7492,-.2635;-1.4294,2.2455,.3167;.9478,-1.5357,3.2174;.1708,-.9693,3.2711; 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 1564 GEPOL Volume 1053.4031 GEPOL Surface-area 800.7486 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72480402 659.23077789 -1440.95558191 -2397.72395056 956.76836865 -0.06344850 -1558.65111101 776.92630699 2.00617626 46.000002996640 46.000002996640 92.000005993279 -49.234185754193 -4.184413182904 -53.418598937097 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 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 -681.7183 -681.6105 -681.5645 -531.0645 -530.6804 -530.5245 -530.5150 -530.5084 -530.2243 -192.2378 -35.6890 -34.4069 -34.3195 -31.3837 -30.7700 -30.6137 -30.4140 -30.1576 -29.8886 -17.6887 -17.3238 -16.3088 -16.2934 -16.2511 -16.2152 -15.9980 -15.9421 -15.2846 -15.0353 -13.6068 -13.1494 -13.0171 -12.9330 -12.6467 -12.4169 -12.2903 -12.2035 -11.9716 -11.8074 -11.5230 -11.1828 -10.5875 -10.4408 -10.3220 -10.2586 -10.1303 3.1533 3.5037 4.3287 4.8513 5.1357 5.8698 6.1985 6.8576 7.1797 7.8855 8.2834 8.4174 8.8489 9.5723 10.3086 10.5428 11.3536 12.9581 14.1130 15.0046 22.2412 22.4766 22.6830 23.0302 23.3500 24.1501 24.2874 25.0111 25.2067 25.8347 25.8980 26.5325 26.7716 27.1753 27.7555 27.9112 28.3515 28.6210 29.6542 29.7705 30.3075 30.9587 31.3638 31.4905 31.6554 32.0323 32.1218 32.2070 32.5121 32.7248 33.3730 33.5461 33.8788 34.0125 34.1739 34.4408 34.9297 35.5257 35.7909 36.2686 36.5065 37.1946 37.9609 38.1481 40.4210 41.1088 42.3157 44.9720 46.0413 46.4230 47.1315 47.5488 47.6320 47.8284 48.0424 48.1083 48.1562 48.2089 48.2488 48.3242 48.3915 48.5009 48.6820 48.7562 48.9496 49.0943 49.2250 49.4279 50.0435 51.8135 52.0314 52.4090 52.8890 53.0822 53.8660 55.9908 57.2199 60.2266 64.9345 65.7049 66.8988 67.1163 68.4909 68.8977 69.1914 69.4950 69.8372 72.5089 72.7070 74.7629 75.1693 75.8660 77.0401 80.7749 82.3540 87.9276 88.9462 89.1670 270.1852 687.3072 688.0954 691.9594 694.6205 696.0232 698.6295 890.5016 891.4926 899.3137 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701831 -0.404242 -0.391325 -0.396124 -0.823015 0.523760 0.530440 0.470755 0.465804 0.476069 -0.911145 0.480882 -0.905515 0.473812 0.475093 0.478555 -0.909629 0.464010 -0.878917 0.468525 -0.865295 0.475669 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2982 9.4042 9.3913 9.3961 8.8230 0.4762 0.4696 0.5292 0.5342 0.5239 8.9111 0.5191 8.9055 0.5262 0.5249 0.5214 8.9096 0.5360 8.8789 0.5315 8.8653 0.5243 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 0.7018 -0.4042 -0.3913 -0.3961 -0.8230 0.5238 0.5304 0.4708 0.4658 0.4761 -0.9111 0.4809 -0.9055 0.4738 0.4751 0.4786 -0.9096 0.4640 -0.8789 0.4685 -0.8653 0.4757 3.6715 1.0036 1.0078 1.0008 1.8064 0.7479 0.7381 0.7636 0.8084 0.7622 1.6582 0.7958 1.6645 0.7608 0.7595 0.7950 1.6413 0.7686 1.6757 0.7845 1.6978 0.7597 3.6715 1.0036 1.0078 1.0008 1.8064 0.7479 0.7381 0.7636 0.8084 0.7622 1.6582 0.7958 1.6645 0.7608 0.7595 0.7950 1.6413 0.7686 1.6757 0.7845 1.6978 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9113 0.9709 0.9595 0.7549 0.5104 0.4870 0.2314 0.2440 0.7636 0.6570 0.1520 0.7519 0.6114 0.7585 0.1826 0.7602 0.6329 0.1609 0.7700 0.7317 0.7571 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007638092 -781.663545404263 -11.47718 10.78202 -0.69516 -7.10789 6.20073 -0.90716 -0.81465 1.10716 0.29250 1.17972 2.99861 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1051,.4923,-.0409;.1129,.8618,.8755;1.202,1.4317,-1.0521;2.3105,.3483,.6324;.7767,-.8296,-.6785;.7233,-1.6416,-.0464;-.0186,-.8674,-1.3564;-1.4126,3.2078,-.8601;-2.6706,1.4425,-1.2215;1.6758,-.9286,3.0099;-1.1031,-1.0235,-2.296;-1.8228,-.3636,-2.0968;.6424,-2.8051,.8859;1.4264,-3.3515,.7595;-.7911,-.8092,-3.1824;.7509,-2.3943,1.7794;-3.0284,.6909,-1.7441;-3.6128,.228,-1.1342;-1.998,2.736,-.2584;-1.398,2.2358,.307;.9557,-1.5317,3.2241;.1789,-.9641,3.2714; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.7243139253 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 2.048e-02 Time for diagonalization 0.009 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 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1051,.4923,-.0409;.1129,.8618,.8755;1.202,1.4317,-1.0521;2.3105,.3483,.6324;.7767,-.8296,-.6785;.7233,-1.6416,-.0464;-.0186,-.8674,-1.3564;-1.4126,3.2078,-.8601;-2.6706,1.4425,-1.2215;1.6758,-.9286,3.0099;-1.1031,-1.0235,-2.296;-1.8228,-.3636,-2.0968;.6424,-2.8051,.8859;1.4264,-3.3515,.7595;-.7911,-.8092,-3.1824;.7509,-2.3943,1.7794;-3.0284,.6909,-1.7441;-3.6128,.228,-1.1342;-1.998,2.736,-.2584;-1.398,2.2358,.307;.9557,-1.5317,3.2241;.1789,-.9641,3.2714; 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 1559 GEPOL Volume 1052.6960 GEPOL Surface-area 799.8928 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72534073 659.72431393 -1441.44965465 -2398.66900422 957.21934957 -0.06310263 -1558.65588369 776.93054296 2.00617146 46.000013727914 46.000013727914 92.000027455828 -49.234878182274 -4.184539667043 -53.419417849317 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 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 -681.7197 -681.6145 -681.5718 -531.0693 -530.6777 -530.5305 -530.5159 -530.5066 -530.2102 -192.2367 -35.6948 -34.3987 -34.3374 -31.3920 -30.7668 -30.6105 -30.4174 -30.1751 -29.9032 -17.7027 -17.3278 -16.3159 -16.2924 -16.2339 -16.2153 -15.9897 -15.9642 -15.2941 -15.0345 -13.6102 -13.1493 -13.0327 -12.9455 -12.6522 -12.4229 -12.2921 -12.2131 -11.9828 -11.8037 -11.5285 -11.1806 -10.5973 -10.4402 -10.3197 -10.2633 -10.1308 3.1613 3.5134 4.3484 4.8639 5.1648 5.8730 6.2335 6.8649 7.1941 7.9029 8.3087 8.3980 8.7698 9.5392 10.3131 10.5490 11.4032 12.9404 14.1214 15.0069 22.2297 22.4858 22.6968 23.0426 23.3672 24.1384 24.2667 25.0274 25.2237 25.8392 25.8927 26.5235 26.7954 27.2028 27.7572 27.9463 28.3637 28.6527 29.6479 29.7767 30.3445 30.9318 31.4426 31.4596 31.6170 32.0482 32.1086 32.2226 32.5335 32.7159 33.3526 33.5523 33.8583 34.0262 34.1673 34.4574 34.9284 35.5174 35.8341 36.2932 36.5121 37.2373 37.9660 38.1809 40.4655 41.1309 42.2909 45.0374 46.0715 46.4275 47.1337 47.5382 47.6455 47.8104 48.0328 48.1094 48.1544 48.1695 48.2486 48.3052 48.3958 48.5137 48.6755 48.7514 48.9400 49.0886 49.2199 49.4803 50.0401 51.8001 52.1111 52.3790 52.8870 53.0431 53.8734 56.0011 57.2161 60.3104 64.9299 65.8758 66.9419 67.0991 68.5961 68.8474 69.2422 69.4548 69.8615 72.5170 72.7767 74.7017 74.8967 75.8570 77.0161 80.7907 82.4311 87.9725 88.9253 89.1398 270.2183 687.3289 688.1694 691.9551 694.5047 695.9917 698.6276 890.4781 891.5081 899.3319 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701374 -0.404249 -0.392313 -0.395114 -0.821787 0.524029 0.530794 0.470235 0.465565 0.475583 -0.911060 0.480851 -0.904049 0.474178 0.475011 0.478019 -0.909361 0.464071 -0.880647 0.468906 -0.865440 0.475403 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2986 9.4042 9.3923 9.3951 8.8218 0.4760 0.4692 0.5298 0.5344 0.5244 8.9111 0.5191 8.9040 0.5258 0.5250 0.5220 8.9094 0.5359 8.8806 0.5311 8.8654 0.5246 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 0.7014 -0.4042 -0.3923 -0.3951 -0.8218 0.5240 0.5308 0.4702 0.4656 0.4756 -0.9111 0.4809 -0.9040 0.4742 0.4750 0.4780 -0.9094 0.4641 -0.8806 0.4689 -0.8654 0.4754 3.6719 1.0040 1.0070 1.0020 1.8077 0.7475 0.7376 0.7640 0.8085 0.7629 1.6583 0.7959 1.6672 0.7603 0.7595 0.7954 1.6417 0.7684 1.6739 0.7856 1.6973 0.7598 3.6719 1.0040 1.0070 1.0020 1.8077 0.7475 0.7376 0.7640 0.8085 0.7629 1.6583 0.7959 1.6672 0.7603 0.7595 0.7954 1.6417 0.7684 1.6739 0.7856 1.6973 0.7598 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9074 0.9699 0.9604 0.7582 0.5089 0.4866 0.2324 0.2440 0.7642 0.6573 0.1519 0.7522 0.6113 0.7586 0.1828 0.7599 0.6346 0.1597 0.7699 0.7283 0.7574 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007653356 -781.663809631754 -11.39948 10.73243 -0.66705 -7.12040 6.20915 -0.91125 -0.84170 1.09868 0.25698 1.15818 2.94385 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0961,.4923,-.0357;.0917,.8655,.8675;1.208,1.4381,-1.042;2.2927,.345,.6499;.7691,-.8261,-.6724;.7162,-1.641,-.041;-.0255,-.863,-1.3511;-1.4067,3.196,-.8705;-2.6744,1.4324,-1.2177;1.6842,-.9261,3.0046;-1.1031,-1.0143,-2.2978;-1.8293,-.3618,-2.0973;.6372,-2.8069,.8837;1.4253,-3.3435,.748;-.7826,-.7865,-3.1771;.7524,-2.3996,1.7787;-3.0389,.6865,-1.7449;-3.6248,.2235,-1.1397;-1.9778,2.7196,-.2577;-1.3613,2.217,.2885;.9654,-1.5267,3.2299;.1904,-.9558,3.2712; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.4807086502 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 2.034e-02 Time for diagonalization 0.009 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 0.021 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0961,.4923,-.0357;.0917,.8655,.8675;1.208,1.4381,-1.042;2.2927,.345,.6499;.7691,-.8261,-.6724;.7162,-1.641,-.041;-.0255,-.863,-1.3511;-1.4067,3.196,-.8705;-2.6744,1.4324,-1.2177;1.6842,-.9261,3.0046;-1.1031,-1.0143,-2.2978;-1.8293,-.3618,-2.0973;.6372,-2.8069,.8837;1.4253,-3.3435,.748;-.7826,-.7865,-3.1771;.7524,-2.3996,1.7787;-3.0389,.6865,-1.7449;-3.6248,.2235,-1.1397;-1.9778,2.7196,-.2577;-1.3613,2.217,.2885;.9654,-1.5267,3.2299;.1904,-.9558,3.2712; 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 1565 GEPOL Volume 1051.2717 GEPOL Surface-area 797.7833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72588142 660.48070865 -1442.20659007 -2400.12931952 957.92272945 -0.06286715 -1558.65927612 776.93339470 2.00616847 46.000022817786 46.000022817786 92.000045635573 -49.235034187725 -4.184718190691 -53.419752378416 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 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 -681.7342 -681.6099 -681.5851 -531.0748 -530.6733 -530.5610 -530.5178 -530.4944 -530.2130 -192.2391 -35.7019 -34.3902 -34.3573 -31.4059 -30.7650 -30.6040 -30.4159 -30.1943 -29.9117 -17.7205 -17.3349 -16.3192 -16.2931 -16.2232 -16.2141 -15.9864 -15.9748 -15.3026 -15.0313 -13.6139 -13.1496 -13.0532 -12.9579 -12.6511 -12.4313 -12.2975 -12.2244 -11.9918 -11.8025 -11.5354 -11.1895 -10.6093 -10.4402 -10.3181 -10.2664 -10.1342 3.1662 3.5230 4.3658 4.8649 5.1728 5.8751 6.2730 6.8862 7.2057 7.9134 8.3320 8.3968 8.7126 9.5180 10.3296 10.5479 11.4629 12.9216 14.1350 15.0032 22.2035 22.4912 22.7054 23.0545 23.3873 24.1277 24.2475 25.0339 25.2346 25.8278 25.8806 26.5172 26.8103 27.2166 27.7470 27.9840 28.3805 28.6786 29.6471 29.7690 30.3820 30.9094 31.4039 31.5297 31.6280 32.0570 32.0954 32.2464 32.5490 32.7234 33.3385 33.5477 33.8318 34.0447 34.1575 34.4933 34.9333 35.5069 35.8707 36.3421 36.5160 37.2760 37.9988 38.2413 40.4911 41.1676 42.2777 45.0523 46.0806 46.4600 47.1343 47.5287 47.6622 47.7976 48.0113 48.1005 48.1420 48.1621 48.2466 48.3064 48.4058 48.5147 48.6710 48.7539 48.9364 49.0848 49.2163 49.5646 50.0372 51.7859 52.1991 52.3739 52.8893 53.0322 53.8856 56.0062 57.1957 60.4305 64.9284 66.1228 66.9575 67.0867 68.6612 68.7834 69.2513 69.4022 69.8867 72.4989 72.8675 74.6442 74.6839 75.8707 77.0316 80.8131 82.5311 87.9743 88.9331 89.1240 270.2477 687.3610 688.2778 691.9757 694.4356 695.9784 698.6403 890.4377 891.5309 899.3262 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701068 -0.404822 -0.393706 -0.393811 -0.820019 0.524486 0.531216 0.469523 0.465392 0.474957 -0.911083 0.480864 -0.902356 0.474802 0.475066 0.477584 -0.909260 0.464338 -0.883034 0.469426 -0.865677 0.475047 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2989 9.4048 9.3937 9.3938 8.8200 0.4755 0.4688 0.5305 0.5346 0.5250 8.9111 0.5191 8.9024 0.5252 0.5249 0.5224 8.9093 0.5357 8.8830 0.5306 8.8657 0.5250 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 0.7011 -0.4048 -0.3937 -0.3938 -0.8200 0.5245 0.5312 0.4695 0.4654 0.4750 -0.9111 0.4809 -0.9024 0.4748 0.4751 0.4776 -0.9093 0.4643 -0.8830 0.4694 -0.8657 0.4750 3.6720 1.0042 1.0053 1.0038 1.8097 0.7467 0.7370 0.7647 0.8087 0.7637 1.6584 0.7960 1.6701 0.7596 0.7594 0.7958 1.6420 0.7682 1.6711 0.7870 1.6965 0.7601 3.6720 1.0042 1.0053 1.0038 1.8097 0.7467 0.7370 0.7647 0.8087 0.7637 1.6584 0.7960 1.6701 0.7596 0.7594 0.7958 1.6420 0.7682 1.6711 0.7870 1.6965 0.7601 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9015 0.9682 0.9615 0.7633 0.5067 0.4858 0.2338 0.2443 0.7649 0.6574 0.1518 0.7524 0.6109 0.7585 0.1834 0.7593 0.6366 0.1582 0.7696 0.7235 0.7579 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007679073 -781.663932926052 -11.30321 10.67403 -0.62918 -7.13132 6.19581 -0.93551 -0.91742 1.12596 0.20853 1.14653 2.91424 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0883,.4914,-.0266;.0754,.8726,.8663;1.2161,1.4388,-1.0313;2.2758,.3404,.6725;.7598,-.8221,-.6648;.7061,-1.6402,-.0349;-.0336,-.8564,-1.3456;-1.3982,3.1804,-.8854;-2.6801,1.4222,-1.2154;1.696,-.926,2.9984;-1.1037,-1.0022,-2.3001;-1.8373,-.3584,-2.0972;.6334,-2.8072,.881;1.4273,-3.3339,.7377;-.7738,-.7571,-3.1717;.7505,-2.4044,1.7771;-3.0516,.682,-1.7455;-3.6399,.2189,-1.1429;-1.958,2.7031,-.263;-1.3299,2.1934,.2643;.9771,-1.5229,3.2334;.2047,-.948,3.2711; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.2390145651 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 2.021e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0883,.4914,-.0266;.0754,.8726,.8663;1.2161,1.4388,-1.0313;2.2758,.3404,.6725;.7598,-.8221,-.6648;.7061,-1.6402,-.0349;-.0336,-.8564,-1.3456;-1.3982,3.1804,-.8854;-2.6801,1.4222,-1.2154;1.696,-.926,2.9984;-1.1037,-1.0022,-2.3001;-1.8373,-.3584,-2.0972;.6334,-2.8072,.881;1.4273,-3.3339,.7377;-.7738,-.7571,-3.1717;.7505,-2.4044,1.7771;-3.0516,.682,-1.7455;-3.6399,.2189,-1.1429;-1.958,2.7031,-.263;-1.3299,2.1934,.2643;.9771,-1.5229,3.2334;.2047,-.948,3.2711; 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 1563 GEPOL Volume 1049.6813 GEPOL Surface-area 795.1037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72635639 661.23901457 -1442.96537096 -2401.59402690 958.62865594 -0.06267759 -1558.65910427 776.93274788 2.00616991 46.000023113911 46.000023113911 92.000046227821 -49.234788151667 -4.184909981654 -53.419698133321 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 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 -681.7532 -681.6041 -681.5995 -531.0783 -530.6660 -530.5889 -530.5239 -530.4773 -530.2192 -192.2447 -35.7084 -34.3897 -34.3689 -31.4176 -30.7640 -30.5979 -30.4129 -30.2084 -29.9128 -17.7367 -17.3425 -16.3177 -16.3019 -16.2360 -16.1989 -15.9979 -15.9662 -15.3072 -15.0292 -13.6167 -13.1516 -13.0719 -12.9673 -12.6465 -12.4390 -12.3024 -12.2318 -11.9973 -11.8028 -11.5424 -11.2008 -10.6219 -10.4386 -10.3173 -10.2644 -10.1362 3.1694 3.5312 4.3822 4.8614 5.1668 5.8769 6.3105 6.9164 7.2113 7.9239 8.3220 8.4279 8.6761 9.5093 10.3575 10.5428 11.5137 12.9007 14.1550 14.9942 22.1665 22.4927 22.7066 23.0616 23.4067 24.1174 24.2229 25.0329 25.2398 25.8070 25.8703 26.5075 26.8149 27.2182 27.7374 28.0127 28.3980 28.6919 29.6542 29.7505 30.4079 30.8931 31.3547 31.5397 31.7104 32.0588 32.0876 32.2884 32.5607 32.7515 33.3214 33.5346 33.8132 34.0581 34.1506 34.5397 34.9383 35.5032 35.8897 36.4096 36.5136 37.3036 38.0449 38.3419 40.4995 41.2023 42.2732 45.0371 46.0840 46.4856 47.1344 47.5237 47.6817 47.7915 47.9925 48.0838 48.1452 48.1549 48.2455 48.3125 48.4141 48.5071 48.6702 48.7606 48.9357 49.0796 49.2166 49.6544 50.0398 51.7667 52.2705 52.3879 52.8985 53.0395 53.8933 56.0061 57.1675 60.5392 64.9331 66.3856 66.9653 67.0788 68.6588 68.7015 69.2244 69.3623 69.9042 72.4972 73.0064 74.5240 74.6218 75.8985 77.0817 80.8395 82.6231 87.9535 88.9290 89.1336 270.2634 687.4004 688.4037 692.0116 694.3901 695.9764 698.6579 890.3973 891.5477 899.3050 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701280 -0.405795 -0.394856 -0.392840 -0.818498 0.525044 0.531550 0.468824 0.465341 0.474234 -0.911048 0.480871 -0.900809 0.475491 0.475139 0.477363 -0.909241 0.464601 -0.885423 0.469999 -0.865955 0.474727 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2987 9.4058 9.3949 9.3928 8.8185 0.4750 0.4684 0.5312 0.5347 0.5258 8.9110 0.5191 8.9008 0.5245 0.5249 0.5226 8.9092 0.5354 8.8854 0.5300 8.8660 0.5253 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 0.7013 -0.4058 -0.3949 -0.3928 -0.8185 0.5250 0.5316 0.4688 0.4653 0.4742 -0.9110 0.4809 -0.9008 0.4755 0.4751 0.4774 -0.9092 0.4646 -0.8854 0.4700 -0.8660 0.4747 3.6713 1.0041 1.0038 1.0053 1.8114 0.7457 0.7365 0.7653 0.8088 0.7648 1.6586 0.7961 1.6726 0.7590 0.7593 0.7961 1.6422 0.7681 1.6684 0.7882 1.6956 0.7604 3.6713 1.0041 1.0038 1.0053 1.8114 0.7457 0.7365 0.7653 0.8088 0.7648 1.6586 0.7961 1.6726 0.7590 0.7593 0.7961 1.6422 0.7681 1.6684 0.7882 1.6956 0.7604 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8951 0.9666 0.9620 0.7683 0.5044 0.4846 0.2351 0.2450 0.7656 0.6572 0.1520 0.7525 0.6102 0.7584 0.1841 0.7587 0.6384 0.1567 0.7694 0.7185 0.7582 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007707155 -781.663990726499 -11.22801 10.62732 -0.60069 -7.13590 6.17386 -0.96204 -1.02228 1.18384 0.16156 1.14562 2.91195 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0787,.4919,-.0106;.0593,.8896,.8718;1.2271,1.4363,-1.0168;2.2548,.334,.7055;.7437,-.8147,-.6507;.6906,-1.6381,-.0244;-.0477,-.8441,-1.3358;-1.3848,3.1541,-.9118;-2.6902,1.408,-1.2165;1.7154,-.9322,2.9922;-1.1045,-.9807,-2.3039;-1.8496,-.3506,-2.097;.6288,-2.806,.8786;1.4276,-3.3226,.7219;-.7618,-.7083,-3.1634;.7533,-2.4094,1.7747;-3.074,.675,-1.7475;-3.6628,.2124,-1.1437;-1.9297,2.676,-.2772;-1.289,2.1521,.2227;.9929,-1.5205,3.2376;.2263,-.9375,3.2719; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.2678479907 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 2.001e-02 Time for diagonalization 0.009 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 0.021 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0787,.4919,-.0106;.0593,.8896,.8718;1.2271,1.4363,-1.0168;2.2548,.334,.7055;.7437,-.8147,-.6507;.6906,-1.6381,-.0244;-.0477,-.8441,-1.3358;-1.3848,3.1541,-.9118;-2.6902,1.408,-1.2165;1.7154,-.9322,2.9922;-1.1045,-.9807,-2.3039;-1.8496,-.3506,-2.097;.6288,-2.806,.8786;1.4276,-3.3226,.7219;-.7618,-.7083,-3.1634;.7533,-2.4094,1.7747;-3.074,.675,-1.7475;-3.6628,.2124,-1.1437;-1.9297,2.676,-.2772;-1.289,2.1521,.2227;.9929,-1.5205,3.2376;.2263,-.9375,3.2719; 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 1562 GEPOL Volume 1047.7700 GEPOL Surface-area 791.2710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72695533 662.26784799 -1443.99480332 -2403.57780356 959.58300023 -0.06256043 -1558.65622538 776.92927005 2.00617519 46.000011495682 46.000011495682 92.000022991365 -49.234232312605 -4.185237659955 -53.419469972560 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 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 -681.7825 -681.6189 -681.6017 -531.0789 -530.6574 -530.6223 -530.5333 -530.4513 -530.2247 -192.2564 -35.7191 -34.4018 -34.3776 -31.4277 -30.7662 -30.5882 -30.4059 -30.2209 -29.9084 -17.7558 -17.3538 -16.3208 -16.3086 -16.2598 -16.1872 -16.0103 -15.9530 -15.3110 -15.0298 -13.6190 -13.1590 -13.0949 -12.9778 -12.6391 -12.4495 -12.3035 -12.2388 -12.0066 -11.8044 -11.5539 -11.2144 -10.6376 -10.4376 -10.3183 -10.2548 -10.1360 3.1737 3.5412 4.4081 4.8565 5.1529 5.8788 6.3603 6.9703 7.2114 7.9365 8.2957 8.4933 8.6486 9.5059 10.4132 10.5355 11.5653 12.8721 14.1911 14.9805 22.0994 22.4955 22.6978 23.0730 23.4327 24.1049 24.1924 25.0262 25.2398 25.7666 25.8610 26.4945 26.8128 27.2045 27.7331 28.0389 28.4181 28.7063 29.6740 29.7186 30.4299 30.8784 31.2908 31.5365 31.8477 32.0530 32.0807 32.3667 32.5840 32.8230 33.2939 33.4995 33.7970 34.0697 34.1462 34.6286 34.9441 35.4963 35.9014 36.4829 36.5250 37.3371 38.1022 38.5091 40.4981 41.2460 42.2775 44.9916 46.0880 46.5089 47.1297 47.5179 47.7169 47.7944 47.9645 48.0542 48.1523 48.1678 48.2442 48.3221 48.4238 48.4891 48.6751 48.7723 48.9385 49.0673 49.2220 49.7761 50.0543 51.7335 52.3571 52.4173 52.9214 53.0615 53.9024 56.0205 57.1147 60.6571 64.9426 66.6495 67.0615 67.1226 68.5611 68.7079 69.1474 69.3304 69.9243 72.4871 73.2977 74.3920 74.6076 75.9305 77.1699 80.8812 82.7305 87.9221 88.9024 89.1679 270.2689 687.4574 688.6141 692.0877 694.3803 695.9846 698.6827 890.3433 891.5649 899.2641 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702468 -0.407376 -0.395789 -0.392035 -0.817061 0.525772 0.531915 0.467869 0.465376 0.473300 -0.910896 0.480785 -0.899029 0.476362 0.475233 0.477276 -0.909238 0.464836 -0.889379 0.471453 -0.866299 0.474454 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2975 9.4074 9.3958 9.3920 8.8171 0.4742 0.4681 0.5321 0.5346 0.5267 8.9109 0.5192 8.8990 0.5236 0.5248 0.5227 8.9092 0.5352 8.8894 0.5285 8.8663 0.5255 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 0.7025 -0.4074 -0.3958 -0.3920 -0.8171 0.5258 0.5319 0.4679 0.4654 0.4733 -0.9109 0.4808 -0.8990 0.4764 0.4752 0.4773 -0.9092 0.4648 -0.8894 0.4715 -0.8663 0.4745 3.6691 1.0037 1.0024 1.0067 1.8128 0.7444 0.7360 0.7662 0.8088 0.7661 1.6590 0.7963 1.6755 0.7582 0.7592 0.7963 1.6425 0.7680 1.6640 0.7893 1.6945 0.7606 3.6691 1.0037 1.0024 1.0067 1.8128 0.7444 0.7360 0.7662 0.8088 0.7661 1.6590 0.7963 1.6755 0.7582 0.7592 0.7963 1.6425 0.7680 1.6640 0.7893 1.6945 0.7606 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8858 0.9650 0.9621 0.7746 0.5012 0.4828 0.2370 0.2461 0.7666 0.6565 0.1525 0.7526 0.6092 0.7582 0.1854 0.7580 0.6402 0.1552 0.7692 0.7105 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007748384 -781.664006347114 -11.13845 10.58069 -0.55776 -7.15592 6.15455 -1.00137 -1.19105 1.28870 0.09765 1.15038 2.92403 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0797,.4935,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1043,-.9723,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6672,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9962,-1.5238,3.2377;.2322,-.9377,3.2736; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.3856557271 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 1.998e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0797,.4935,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1043,-.9723,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6672,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9962,-1.5238,3.2377;.2322,-.9377,3.2736; 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 1565 GEPOL Volume 1047.3941 GEPOL Surface-area 790.8730 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72697993 662.38565573 -1444.11263566 -2403.81371455 959.70107889 -0.06250856 -1558.66713791 776.94015798 2.00616112 46.000013995869 46.000013995869 92.000027991737 -49.235600186867 -4.185433849648 -53.421034036515 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 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 -681.7890 -681.6186 -681.5989 -531.0654 -530.6527 -530.6290 -530.5314 -530.4501 -530.2210 -192.2535 -35.7204 -34.4003 -34.3807 -31.4216 -30.7700 -30.5948 -30.4148 -30.2230 -29.9073 -17.7532 -17.3563 -16.3309 -16.3106 -16.2702 -16.1931 -16.0108 -15.9632 -15.3109 -15.0344 -13.6197 -13.1606 -13.0986 -12.9753 -12.6372 -12.4487 -12.2999 -12.2370 -12.0062 -11.8047 -11.5537 -11.2082 -10.6393 -10.4373 -10.3193 -10.2585 -10.1328 3.1769 3.5440 4.4191 4.8584 5.1510 5.8811 6.3672 6.9824 7.2111 7.9474 8.3003 8.5009 8.6606 9.5193 10.4316 10.5413 11.5666 12.8743 14.2084 14.9894 22.0779 22.4944 22.6906 23.0749 23.4382 24.1052 24.1912 25.0293 25.2386 25.7598 25.8626 26.4943 26.8100 27.2006 27.7395 28.0418 28.4170 28.7028 29.6902 29.7218 30.4276 30.8853 31.2901 31.5472 31.8601 32.0567 32.0825 32.3872 32.6006 32.8183 33.2862 33.4845 33.8103 34.0691 34.1556 34.6182 34.9430 35.4984 35.8970 36.4833 36.5317 37.3356 38.1168 38.5315 40.4985 41.2654 42.2980 44.9790 46.1065 46.5168 47.1288 47.5157 47.7152 47.8081 47.9634 48.0527 48.1532 48.1773 48.2444 48.3203 48.4165 48.4846 48.6798 48.7692 48.9405 49.0828 49.2272 49.8024 50.0630 51.7321 52.3494 52.4370 52.9345 53.0749 53.8911 56.0266 57.1124 60.6614 64.9493 66.6666 67.0535 67.1550 68.5687 68.7162 69.1606 69.3398 69.9355 72.5012 73.3703 74.4261 74.6657 75.9602 77.2176 80.9168 82.7403 87.9252 88.9009 89.1997 270.2773 687.4705 688.6425 692.1072 694.3989 695.9944 698.6919 890.3474 891.5737 899.2651 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702248 -0.407909 -0.395069 -0.392161 -0.817262 0.525862 0.531945 0.467989 0.465605 0.473267 -0.910888 0.480712 -0.899358 0.476537 0.475184 0.477499 -0.909377 0.464800 -0.889596 0.471703 -0.866207 0.474478 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2978 9.4079 9.3951 9.3922 8.8173 0.4741 0.4681 0.5320 0.5344 0.5267 8.9109 0.5193 8.8994 0.5235 0.5248 0.5225 8.9094 0.5352 8.8896 0.5283 8.8662 0.5255 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 0.7022 -0.4079 -0.3951 -0.3922 -0.8173 0.5259 0.5319 0.4680 0.4656 0.4733 -0.9109 0.4807 -0.8994 0.4765 0.4752 0.4775 -0.9094 0.4648 -0.8896 0.4717 -0.8662 0.4745 3.6693 1.0031 1.0032 1.0066 1.8124 0.7442 0.7359 0.7662 0.8086 0.7662 1.6590 0.7965 1.6751 0.7581 0.7593 0.7961 1.6425 0.7681 1.6638 0.7893 1.6947 0.7606 3.6693 1.0031 1.0032 1.0066 1.8124 0.7442 0.7359 0.7662 0.8086 0.7662 1.6590 0.7965 1.6751 0.7581 0.7593 0.7961 1.6425 0.7681 1.6638 0.7893 1.6947 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8849 0.9658 0.9619 0.7748 0.5008 0.4824 0.2371 0.2462 0.7664 0.6560 0.1528 0.7526 0.6089 0.7583 0.1859 0.7578 0.6398 0.1553 0.7693 0.7100 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007753423 -781.664015376528 -11.15338 10.59541 -0.55797 -7.16933 6.16386 -1.00547 -1.22818 1.32708 0.09890 1.15416 2.93364 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0797,.4935,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1043,-.9723,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6672,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9962,-1.5238,3.2377;.2322,-.9377,3.2736; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.3856557271 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 1.998e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0797,.4935,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1043,-.9723,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6672,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9962,-1.5238,3.2377;.2322,-.9377,3.2736; 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 1565 GEPOL Volume 1047.3941 GEPOL Surface-area 790.8730 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72694075 662.38565573 -1444.11259648 -2403.81145357 959.69885708 -0.06250803 -1558.66450547 776.93756472 2.00616443 46.000013995903 46.000013995903 92.000027991805 -49.235529191642 -4.185431312639 -53.420960504282 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 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 -681.7858 -681.6177 -681.5990 -531.0695 -530.6527 -530.6228 -530.5282 -530.4388 -530.2227 -192.2526 -35.7197 -34.3994 -34.3803 -31.4220 -30.7690 -30.5930 -30.4121 -30.2215 -29.9069 -17.7532 -17.3569 -16.3293 -16.3095 -16.2682 -16.1931 -16.0112 -15.9615 -15.3100 -15.0339 -13.6187 -13.1598 -13.0968 -12.9746 -12.6369 -12.4474 -12.2982 -12.2366 -12.0058 -11.8038 -11.5529 -11.2080 -10.6385 -10.4369 -10.3176 -10.2553 -10.1328 3.1774 3.5446 4.4200 4.8590 5.1508 5.8812 6.3686 6.9829 7.2113 7.9479 8.3009 8.5018 8.6614 9.5200 10.4322 10.5416 11.5667 12.8749 14.2088 14.9900 22.0780 22.4947 22.6910 23.0757 23.4386 24.1060 24.1916 25.0299 25.2393 25.7618 25.8628 26.4948 26.8104 27.2018 27.7400 28.0429 28.4173 28.7032 29.6907 29.7224 30.4281 30.8860 31.2906 31.5486 31.8617 32.0577 32.0828 32.3878 32.6015 32.8191 33.2869 33.4847 33.8110 34.0695 34.1559 34.6189 34.9435 35.4988 35.8973 36.4836 36.5321 37.3360 38.1171 38.5320 40.4988 41.2663 42.2982 44.9795 46.1071 46.5170 47.1293 47.5166 47.7178 47.8085 47.9648 48.0529 48.1539 48.1781 48.2445 48.3205 48.4185 48.4855 48.6801 48.7704 48.9415 49.0834 49.2279 49.8041 50.0639 51.7327 52.3506 52.4371 52.9349 53.0755 53.8924 56.0270 57.1129 60.6615 64.9494 66.6682 67.0541 67.1569 68.5701 68.7162 69.1615 69.3404 69.9359 72.5012 73.3737 74.4274 74.6660 75.9610 77.2177 80.9165 82.7402 87.9258 88.9014 89.2004 270.2780 687.4718 688.6463 692.1115 694.4024 695.9960 698.6906 890.3493 891.5742 899.2663 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702256 -0.407892 -0.395070 -0.392161 -0.817376 0.525876 0.531956 0.467927 0.465634 0.473280 -0.910841 0.480713 -0.899262 0.476505 0.475163 0.477476 -0.909433 0.464785 -0.889468 0.471676 -0.866221 0.474477 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2977 9.4079 9.3951 9.3922 8.8174 0.4741 0.4680 0.5321 0.5344 0.5267 8.9108 0.5193 8.8993 0.5235 0.5248 0.5225 8.9094 0.5352 8.8895 0.5283 8.8662 0.5255 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 0.7023 -0.4079 -0.3951 -0.3922 -0.8174 0.5259 0.5320 0.4679 0.4656 0.4733 -0.9108 0.4807 -0.8993 0.4765 0.4752 0.4775 -0.9094 0.4648 -0.8895 0.4717 -0.8662 0.4745 3.6694 1.0031 1.0032 1.0066 1.8122 0.7442 0.7359 0.7662 0.8085 0.7662 1.6590 0.7965 1.6752 0.7581 0.7593 0.7962 1.6424 0.7681 1.6640 0.7893 1.6946 0.7606 3.6694 1.0031 1.0032 1.0066 1.8122 0.7442 0.7359 0.7662 0.8085 0.7662 1.6590 0.7965 1.6752 0.7581 0.7593 0.7962 1.6424 0.7681 1.6640 0.7893 1.6946 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8849 0.9658 0.9619 0.7748 0.5008 0.4823 0.2372 0.2463 0.7665 0.6559 0.1529 0.7526 0.6088 0.7583 0.1859 0.7578 0.6398 0.1553 0.7693 0.7100 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007753423 -781.663976199919 -11.15338 10.59552 -0.55786 -7.16933 6.16395 -1.00538 -1.22818 1.32724 0.09906 1.15404 2.93334