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:.6817,.0571,.4583;1.2132,1.2458,-.0201;1.5228,-.5144,1.3991;-.5816,.2791,1.0174;.5662,-.8802,-.7133;.3253,-1.8553,-.4761;-.0785,-.5402,-1.4619;.136,2.7996,-2.6469;-1.1924,2.6388,.6582;-1.1714,-2.0353,2.4341;-.9768,-.0309,-2.4853;-.9191,.9634,-2.4643;-.0227,-3.2555,-.0952;.7889,-3.7752,-.1125;-1.876,-.2396,-2.2075;-.2592,-3.1783,.86;-.9913,3.4633,.2041;-.0643,3.6164,.4128;-.7818,2.6114,-2.4229;-.8747,2.9147,-1.4947;-.6269,-2.8262,2.5107;.2155,-2.4949,2.84; 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 664.7656402070 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 2.121e-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:.6817,.0571,.4583;1.2132,1.2458,-.0201;1.5228,-.5144,1.3991;-.5816,.2791,1.0174;.5662,-.8802,-.7133;.3253,-1.8553,-.4761;-.0785,-.5402,-1.4619;.136,2.7996,-2.6469;-1.1924,2.6388,.6582;-1.1714,-2.0353,2.4341;-.9768,-.0309,-2.4853;-.9191,.9634,-2.4643;-.0227,-3.2555,-.0952;.7889,-3.7752,-.1125;-1.876,-.2396,-2.2075;-.2592,-3.1783,.86;-.9913,3.4633,.2041;-.0643,3.6164,.4128;-.7818,2.6114,-2.4229;-.8747,2.9147,-1.4947;-.6269,-2.8262,2.5107;.2155,-2.4949,2.84; 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 1583 GEPOL Volume 1060.8290 GEPOL Surface-area 800.0470 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72500137 664.76564021 -1446.49064158 -2408.52908728 962.03844570 -0.06326100 -1558.65050467 776.92550330 2.00617755 46.000007033052 46.000007033052 92.000014066104 -49.231721713501 -4.183479383202 -53.415201096703 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 -681.6122 -681.6052 -681.5737 -531.0988 -530.6475 -530.5875 -530.5445 -530.5235 -530.2670 -192.1916 -35.6534 -34.3553 -34.2983 -31.4265 -30.7586 -30.6158 -30.4400 -30.2217 -29.9519 -17.5981 -17.3392 -16.3179 -16.3060 -16.1828 -16.1179 -15.9697 -15.9504 -15.2712 -14.9919 -13.5525 -13.1150 -13.0024 -12.9415 -12.5912 -12.4748 -12.4015 -12.2412 -11.9867 -11.8409 -11.4975 -11.2753 -10.5540 -10.4167 -10.3302 -10.2842 -10.1415 3.0858 3.4754 4.3283 4.8734 5.1154 5.8490 6.2711 6.7125 7.3581 7.9043 8.2756 8.3832 8.6005 9.2953 10.2412 10.4242 11.4315 13.0581 13.9900 15.0765 22.0559 22.2859 22.5158 22.9652 23.4389 23.8838 24.5752 25.1378 25.3563 25.4764 26.2129 26.5521 26.8991 27.2102 27.5292 28.2499 28.4197 28.7221 29.4041 29.7845 30.2175 30.5165 30.9916 31.4628 31.6026 31.9623 32.1354 32.2284 32.5409 32.7729 33.4240 33.5939 33.8191 34.1204 34.3119 34.7076 35.4468 35.8945 36.2641 36.4005 37.0255 37.5945 37.9044 38.3475 39.5135 40.7374 42.0040 45.1169 45.9305 46.3536 47.0425 47.4101 47.5173 47.6973 47.8740 48.0364 48.1384 48.1945 48.2911 48.3802 48.4865 48.5440 48.6767 48.6858 48.9051 48.9771 49.0979 49.3051 49.8269 51.5883 51.9747 52.5466 52.8275 53.7822 53.9594 56.7039 57.1769 60.3326 64.9756 65.1869 67.0421 67.7213 68.2563 68.5367 69.0152 69.4542 70.0600 72.4921 72.6118 74.2863 74.4631 75.4449 76.7072 80.3029 82.7164 88.0785 88.9487 89.0816 270.1894 687.0655 687.9262 691.6886 694.0761 695.8853 698.6256 890.5306 891.7908 899.5682 -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 0.689243 -0.395462 -0.392247 -0.407087 -0.819182 0.524638 0.529549 0.464563 0.468913 0.474373 -0.907568 0.481045 -0.900171 0.475344 0.474448 0.476803 -0.872271 0.469232 -0.905695 0.464429 -0.865995 0.473098 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 4.3108 9.3955 9.3922 9.4071 8.8192 0.4754 0.4705 0.5354 0.5311 0.5256 8.9076 0.5190 8.9002 0.5247 0.5256 0.5232 8.8723 0.5308 8.9057 0.5356 8.8660 0.5269 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 0.6892 -0.3955 -0.3922 -0.4071 -0.8192 0.5246 0.5295 0.4646 0.4689 0.4744 -0.9076 0.4810 -0.9002 0.4753 0.4744 0.4768 -0.8723 0.4692 -0.9057 0.4644 -0.8660 0.4731 3.6933 1.0037 1.0088 0.9944 1.8153 0.7463 0.7379 0.7687 0.7749 0.7632 1.6642 0.7951 1.6730 0.7592 0.7601 0.7966 1.6822 0.7677 1.6471 0.8094 1.6951 0.7645 3.6933 1.0037 1.0088 0.9944 1.8153 0.7463 0.7379 0.7687 0.7749 0.7632 1.6642 0.7951 1.6730 0.7592 0.7601 0.7966 1.6822 0.7677 1.6471 0.8094 1.6951 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9569 0.9662 0.9234 0.7569 0.5092 0.4940 0.2317 0.2397 0.7688 0.7497 0.7546 0.6156 0.7590 0.1775 0.7589 0.6410 0.1544 0.7611 0.1431 0.6651 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007906928 -781.663684339776 -7.12528 6.94154 -0.18373 -2.28029 1.46605 -0.81424 -5.98900 6.40035 0.41135 0.93057 2.36532 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:.6868,.0548,.4581;1.2303,1.2386,-.0196;1.5232,-.5242,1.3997;-.5738,.2879,1.0173;.566,-.8824,-.7124;.3213,-1.8569,-.4758;-.0775,-.5394,-1.4605;.1393,2.7982,-2.6413;-1.197,2.6378,.6544;-1.1693,-2.0348,2.435;-.9767,-.0295,-2.4836;-.9189,.9647,-2.4633;-.0255,-3.2572,-.0955;.7873,-3.7749,-.112;-1.8758,-.2371,-2.2045;-.2618,-3.1789,.8597;-1.0009,3.4642,.2003;-.0752,3.6244,.4119;-.7807,2.6139,-2.4252;-.8793,2.9176,-1.4977;-.6257,-2.8267,2.5099;.2171,-2.4963,2.839; 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 664.4838617235 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 2.120e-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 0.013 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:.6868,.0548,.4581;1.2303,1.2386,-.0196;1.5232,-.5242,1.3997;-.5738,.2879,1.0173;.566,-.8824,-.7124;.3213,-1.8569,-.4758;-.0775,-.5394,-1.4605;.1393,2.7982,-2.6413;-1.197,2.6378,.6544;-1.1693,-2.0348,2.435;-.9767,-.0295,-2.4836;-.9189,.9647,-2.4633;-.0255,-3.2572,-.0955;.7873,-3.7749,-.112;-1.8758,-.2371,-2.2045;-.2618,-3.1789,.8597;-1.0009,3.4642,.2003;-.0752,3.6244,.4119;-.7807,2.6139,-2.4252;-.8793,2.9176,-1.4977;-.6257,-2.8267,2.5099;.2171,-2.4963,2.839; 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 1581 GEPOL Volume 1061.2416 GEPOL Surface-area 801.3883 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72500382 664.48386172 -1446.20886555 -2407.95778948 961.74892394 -0.06344511 -1558.64901911 776.92401529 2.00617948 46.000004047181 46.000004047181 92.000008094363 -49.231492388938 -4.183425812721 -53.414918201659 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 -681.6129 -681.6028 -681.5678 -531.1043 -530.6503 -530.5858 -530.5476 -530.5300 -530.2653 -192.1915 -35.6504 -34.3463 -34.3023 -31.4299 -30.7599 -30.6151 -30.4390 -30.2220 -29.9543 -17.6001 -17.3407 -16.3177 -16.3039 -16.1803 -16.1135 -15.9683 -15.9517 -15.2705 -14.9874 -13.5506 -13.1156 -13.0032 -12.9375 -12.5920 -12.4758 -12.4028 -12.2418 -11.9882 -11.8404 -11.4958 -11.2796 -10.5553 -10.4174 -10.3302 -10.2847 -10.1414 3.0818 3.4714 4.3262 4.8736 5.1178 5.8501 6.2685 6.7123 7.3557 7.9051 8.2660 8.3825 8.6039 9.2912 10.2375 10.4226 11.4338 13.0657 13.9775 15.0713 22.0559 22.2864 22.5087 22.9589 23.4416 23.8785 24.5697 25.1436 25.3569 25.4813 26.2127 26.5553 26.9008 27.2182 27.5405 28.2698 28.4247 28.7332 29.4098 29.7887 30.2049 30.5242 30.9914 31.4732 31.5990 31.9580 32.1376 32.2259 32.5399 32.7640 33.4279 33.6061 33.8145 34.1249 34.3146 34.6848 35.4233 35.8662 36.2504 36.3803 36.9921 37.5759 37.8790 38.3283 39.5447 40.7401 42.0095 45.1101 45.9343 46.3579 47.0416 47.4090 47.5156 47.7008 47.8752 48.0372 48.1396 48.1928 48.2915 48.3819 48.4872 48.5477 48.6700 48.6791 48.9099 48.9788 49.0905 49.2927 49.8264 51.5981 51.9767 52.5498 52.8201 53.7659 53.9442 56.6956 57.1708 60.3436 64.9710 65.1574 67.0556 67.6828 68.2662 68.5280 69.0151 69.4593 70.0631 72.4904 72.5876 74.3088 74.4779 75.4285 76.7008 80.2969 82.7125 88.0695 88.9396 89.0838 270.1904 687.0635 687.9251 691.6877 694.0813 695.8780 698.6215 890.5314 891.7783 899.5542 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 0.689252 -0.395614 -0.392988 -0.406515 -0.819000 0.524641 0.529636 0.464481 0.468875 0.474493 -0.907524 0.480929 -0.900142 0.475314 0.474451 0.476847 -0.872232 0.469322 -0.905744 0.464399 -0.865934 0.473052 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 4.3107 9.3956 9.3930 9.4065 8.8190 0.4754 0.4704 0.5355 0.5311 0.5255 8.9075 0.5191 8.9001 0.5247 0.5255 0.5232 8.8722 0.5307 8.9057 0.5356 8.8659 0.5269 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 0.6893 -0.3956 -0.3930 -0.4065 -0.8190 0.5246 0.5296 0.4645 0.4689 0.4745 -0.9075 0.4809 -0.9001 0.4753 0.4745 0.4768 -0.8722 0.4693 -0.9057 0.4644 -0.8659 0.4731 3.6933 1.0033 1.0076 0.9953 1.8155 0.7463 0.7378 0.7688 0.7751 0.7630 1.6643 0.7952 1.6731 0.7593 0.7601 0.7965 1.6822 0.7674 1.6470 0.8094 1.6953 0.7646 3.6933 1.0033 1.0076 0.9953 1.8155 0.7463 0.7378 0.7688 0.7751 0.7630 1.6643 0.7952 1.6731 0.7593 0.7601 0.7965 1.6822 0.7674 1.6470 0.8094 1.6953 0.7646 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9575 0.9649 0.9242 0.7573 0.5089 0.4941 0.2320 0.2396 0.7689 0.7495 0.7546 0.6159 0.7590 0.1774 0.7589 0.6408 0.1546 0.7613 0.1433 0.6651 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007901182 -781.663769367463 -7.18703 6.98772 -0.19930 -2.25390 1.44890 -0.80500 -5.98394 6.40644 0.42250 0.93073 2.36572 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:.6978,.0507,.4576;1.2538,1.2293,-.0198;1.5295,-.5371,1.3998;-.5592,.2962,1.0165;.568,-.8854,-.7117;.3266,-1.8613,-.4757;-.0803,-.5417,-1.4545;.1453,2.7996,-2.6352;-1.2132,2.6388,.6466;-1.1649,-2.033,2.4372;-.9763,-.0267,-2.4794;-.9166,.9671,-2.461;-.0344,-3.2577,-.0956;.7764,-3.7786,-.114;-1.8758,-.2307,-2.199;-.2674,-3.179,.8607;-1.0199,3.4667,.193;-.0959,3.6324,.4092;-.7768,2.6183,-2.4272;-.881,2.9212,-1.5001;-.6236,-2.8269,2.5099;.2209,-2.4984,2.8367; 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 664.0623570709 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 2.117e-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:.6978,.0507,.4576;1.2538,1.2293,-.0198;1.5295,-.5371,1.3998;-.5592,.2962,1.0165;.568,-.8854,-.7117;.3266,-1.8613,-.4757;-.0803,-.5417,-1.4545;.1453,2.7996,-2.6352;-1.2132,2.6388,.6466;-1.1649,-2.033,2.4372;-.9763,-.0267,-2.4794;-.9166,.9671,-2.461;-.0344,-3.2577,-.0956;.7764,-3.7786,-.114;-1.8758,-.2307,-2.199;-.2674,-3.179,.8607;-1.0199,3.4667,.193;-.0959,3.6324,.4092;-.7768,2.6183,-2.4272;-.881,2.9212,-1.5001;-.6236,-2.8269,2.5099;.2209,-2.4984,2.8367; 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 1580 GEPOL Volume 1061.7047 GEPOL Surface-area 803.3481 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72494666 664.06235707 -1445.78730373 -2407.11112787 961.32382414 -0.06378604 -1558.65044911 776.92550245 2.00617748 46.000001535087 46.000001535087 92.000003070175 -49.231605086529 -4.183390524417 -53.414995610946 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 -681.6155 -681.5964 -681.5642 -531.1036 -530.6550 -530.5894 -530.5472 -530.5416 -530.2576 -192.1886 -35.6457 -34.3353 -34.3058 -31.4320 -30.7633 -30.6182 -30.4410 -30.2227 -29.9535 -17.6022 -17.3416 -16.3171 -16.2982 -16.1773 -16.1133 -15.9656 -15.9506 -15.2690 -14.9815 -13.5483 -13.1166 -13.0041 -12.9315 -12.5932 -12.4782 -12.4059 -12.2418 -11.9913 -11.8403 -11.4929 -11.2789 -10.5547 -10.4201 -10.3337 -10.2876 -10.1386 3.0766 3.4652 4.3248 4.8735 5.1187 5.8496 6.2639 6.7072 7.3526 7.9063 8.2591 8.3776 8.6113 9.2924 10.2349 10.4230 11.4460 13.0719 13.9599 15.0636 22.0684 22.2822 22.5050 22.9541 23.4404 23.8723 24.5592 25.1508 25.3618 25.4817 26.2084 26.5640 26.9106 27.2298 27.5577 28.2924 28.4223 28.7399 29.4140 29.7947 30.1878 30.5367 30.9882 31.4919 31.5915 31.9442 32.1364 32.2216 32.5335 32.7517 33.4390 33.6235 33.8110 34.1222 34.3274 34.6430 35.3973 35.8175 36.2460 36.3692 36.9468 37.5510 37.8507 38.3039 39.5565 40.7381 42.0095 45.1197 45.9396 46.3453 47.0427 47.4001 47.5156 47.6974 47.8697 48.0317 48.1391 48.1915 48.2916 48.3816 48.4972 48.5526 48.6681 48.6838 48.9249 48.9851 49.0832 49.2777 49.8256 51.5882 51.9768 52.5440 52.8107 53.7502 53.9264 56.6727 57.1761 60.3653 64.9636 65.1260 67.0639 67.6418 68.3059 68.5449 69.0283 69.4620 70.0685 72.4835 72.5590 74.3555 74.4913 75.4005 76.7108 80.2966 82.7145 88.0632 88.9364 89.0710 270.1999 687.0565 687.9210 691.7003 694.1045 695.8845 698.6246 890.5400 891.7477 899.5410 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 0.689312 -0.395837 -0.394494 -0.405440 -0.818520 0.524550 0.529714 0.464256 0.468886 0.474626 -0.907394 0.480640 -0.900193 0.475302 0.474387 0.476951 -0.872046 0.469586 -0.905943 0.464393 -0.865791 0.473056 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 4.3107 9.3958 9.3945 9.4054 8.8185 0.4755 0.4703 0.5357 0.5311 0.5254 8.9074 0.5194 8.9002 0.5247 0.5256 0.5230 8.8720 0.5304 8.9059 0.5356 8.8658 0.5269 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 0.6893 -0.3958 -0.3945 -0.4054 -0.8185 0.5245 0.5297 0.4643 0.4689 0.4746 -0.9074 0.4806 -0.9002 0.4753 0.4744 0.4770 -0.8720 0.4696 -0.9059 0.4644 -0.8658 0.4731 3.6931 1.0028 1.0055 0.9967 1.8158 0.7465 0.7377 0.7689 0.7750 0.7627 1.6643 0.7956 1.6733 0.7592 0.7601 0.7965 1.6824 0.7669 1.6466 0.8094 1.6957 0.7647 3.6931 1.0028 1.0055 0.9967 1.8158 0.7465 0.7377 0.7689 0.7750 0.7627 1.6643 0.7956 1.6733 0.7592 0.7601 0.7965 1.6824 0.7669 1.6466 0.8094 1.6957 0.7647 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9582 0.9624 0.9260 0.7580 0.5084 0.4945 0.2327 0.2391 0.7691 0.7496 0.7547 0.6165 0.7591 0.1772 0.7589 0.6403 0.1550 0.7614 0.1438 0.6647 0.7559 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007891115 -781.663838897071 -7.29796 7.07686 -0.22110 -2.21772 1.41504 -0.80268 -5.97335 6.41233 0.43898 0.94121 2.39237 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:.7243,.0415,.4546;1.3192,1.2038,-.02;1.5358,-.572,1.4023;-.5258,.3266,1.0068;.5714,-.893,-.7114;.3193,-1.8675,-.4752;-.0749,-.5413,-1.4503;.1693,2.7985,-2.6138;-1.2507,2.6349,.6281;-1.1508,-2.0263,2.4449;-.9813,-.02,-2.4666;-.9133,.9728,-2.4561;-.0514,-3.26,-.096;.7558,-3.7867,-.1166;-1.8802,-.2123,-2.1753;-.2793,-3.179,.8621;-1.0679,3.4647,.1731;-.1517,3.6534,.4066;-.7615,2.6279,-2.4344;-.889,2.9305,-1.5095;-.6173,-2.8264,2.5098;.2328,-2.5062,2.831; 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 663.1313707460 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 2.120e-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 0.009 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:.7243,.0415,.4546;1.3192,1.2038,-.02;1.5358,-.572,1.4023;-.5258,.3266,1.0068;.5714,-.893,-.7114;.3193,-1.8675,-.4752;-.0749,-.5413,-1.4503;.1693,2.7985,-2.6138;-1.2507,2.6349,.6281;-1.1508,-2.0263,2.4449;-.9813,-.02,-2.4666;-.9133,.9728,-2.4561;-.0514,-3.26,-.096;.7558,-3.7867,-.1166;-1.8802,-.2123,-2.1753;-.2793,-3.179,.8621;-1.0679,3.4647,.1731;-.1517,3.6534,.4066;-.7615,2.6279,-2.4344;-.889,2.9305,-1.5095;-.6173,-2.8264,2.5098;.2328,-2.5062,2.831; 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 1579 GEPOL Volume 1062.1277 GEPOL Surface-area 807.4085 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72481330 663.13137075 -1444.85618405 -2405.24020368 960.38401963 -0.06439705 -1558.63446705 776.90965375 2.00619784 45.999989044505 45.999989044505 91.999978089011 -49.230098300640 -4.183204435104 -53.413302735744 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6245 -681.5806 -681.5455 -531.1173 -530.6624 -530.5848 -530.5479 -530.5455 -530.2374 -192.1973 -35.6321 -34.3151 -34.3051 -31.4394 -30.7661 -30.6183 -30.4411 -30.2193 -29.9392 -17.6087 -17.3478 -16.3109 -16.2850 -16.1735 -16.1137 -15.9561 -15.9412 -15.2637 -14.9681 -13.5446 -13.1145 -13.0042 -12.9179 -12.5950 -12.4808 -12.4081 -12.2385 -11.9948 -11.8378 -11.4875 -11.2802 -10.5572 -10.4215 -10.3342 -10.2884 -10.1242 3.0650 3.4522 4.3251 4.8735 5.1133 5.8528 6.2650 6.6896 7.3402 7.9043 8.2309 8.3674 8.6235 9.2894 10.2306 10.4177 11.4566 13.0603 13.9063 15.0225 22.0698 22.2798 22.4869 22.9337 23.4529 23.8607 24.5327 25.1648 25.3601 25.4931 26.2003 26.5752 26.9144 27.2562 27.5917 28.3515 28.4109 28.7597 29.4403 29.7989 30.1364 30.5785 30.9879 31.5244 31.6080 31.9343 32.1504 32.2249 32.5369 32.7258 33.4373 33.6618 33.8051 34.1248 34.3378 34.5191 35.3229 35.6730 36.1764 36.3961 36.8456 37.5004 37.7817 38.2479 39.6486 40.7269 42.0120 45.1238 45.9374 46.3001 47.0393 47.3830 47.5181 47.7029 47.8636 48.0353 48.1481 48.1943 48.2900 48.3805 48.5015 48.5602 48.6574 48.6927 48.9261 48.9912 49.0512 49.2494 49.8190 51.6080 51.9679 52.5465 52.7911 53.6826 53.8931 56.6009 57.1718 60.3806 64.9442 65.0810 67.0479 67.5353 68.3441 68.5359 69.0105 69.4513 70.0676 72.4703 72.5251 74.4483 74.5231 75.3646 76.6960 80.2947 82.6978 88.0176 88.9133 89.0158 270.1841 687.0510 687.9187 691.7282 694.1387 695.8746 698.6014 890.5363 891.6700 899.4875 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 0.690443 -0.396554 -0.397372 -0.403810 -0.818044 0.524607 0.530019 0.463635 0.468728 0.474990 -0.907352 0.480032 -0.900056 0.475224 0.474248 0.477120 -0.871406 0.470055 -0.906475 0.464491 -0.865484 0.472963 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 4.3096 9.3966 9.3974 9.4038 8.8180 0.4754 0.4700 0.5364 0.5313 0.5250 8.9074 0.5200 8.9001 0.5248 0.5258 0.5229 8.8714 0.5299 8.9065 0.5355 8.8655 0.5270 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 0.6904 -0.3966 -0.3974 -0.4038 -0.8180 0.5246 0.5300 0.4636 0.4687 0.4750 -0.9074 0.4800 -0.9001 0.4752 0.4742 0.4771 -0.8714 0.4701 -0.9065 0.4645 -0.8655 0.4730 3.6915 1.0017 1.0015 0.9990 1.8164 0.7464 0.7377 0.7696 0.7752 0.7620 1.6641 0.7964 1.6738 0.7593 0.7602 0.7963 1.6832 0.7657 1.6458 0.8092 1.6964 0.7650 3.6915 1.0017 1.0015 0.9990 1.8164 0.7464 0.7377 0.7696 0.7752 0.7620 1.6641 0.7964 1.6738 0.7593 0.7602 0.7963 1.6832 0.7657 1.6458 0.8092 1.6964 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9598 0.9572 0.9285 0.7589 0.5068 0.4956 0.2341 0.2380 0.7696 0.7495 0.7549 0.6175 0.7592 0.1771 0.7590 0.6393 0.1559 0.7618 0.1452 0.6635 0.7556 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007870605 -781.663930710103 -7.56309 7.28944 -0.27364 -2.12581 1.34593 -0.77989 -5.92394 6.41991 0.49597 0.96390 2.45003 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:.7222,.0427,.4537;1.3157,1.2055,-.0192;1.5334,-.5708,1.4;-.5286,.3266,1.0058;.5708,-.8914,-.7134;.3189,-1.8656,-.4761;-.0771,-.5406,-1.4513;.1736,2.7958,-2.611;-1.2473,2.6302,.6269;-1.1494,-2.0253,2.4476;-.983,-.0199,-2.4677;-.9128,.9728,-2.457;-.0504,-3.2578,-.0958;.7553,-3.7866,-.1177;-1.8811,-.2113,-2.1739;-.2778,-3.1772,.8624;-1.0679,3.4612,.1734;-.1533,3.6542,.4078;-.7577,2.6264,-2.4342;-.888,2.9288,-1.5095;-.6168,-2.826,2.5112;.2342,-2.5079,2.832; 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 663.3634110625 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 2.118e-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 0.018 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:.7222,.0427,.4537;1.3157,1.2055,-.0192;1.5334,-.5708,1.4;-.5286,.3266,1.0058;.5708,-.8914,-.7134;.3189,-1.8656,-.4761;-.0771,-.5406,-1.4513;.1736,2.7958,-2.611;-1.2473,2.6302,.6269;-1.1494,-2.0253,2.4476;-.983,-.0199,-2.4677;-.9128,.9728,-2.457;-.0504,-3.2578,-.0958;.7553,-3.7866,-.1177;-1.8811,-.2113,-2.1739;-.2778,-3.1772,.8624;-1.0679,3.4612,.1734;-.1533,3.6542,.4078;-.7577,2.6264,-2.4342;-.888,2.9288,-1.5095;-.6168,-2.826,2.5112;.2342,-2.5079,2.832; 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 1579 GEPOL Volume 1061.7853 GEPOL Surface-area 806.9740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72488808 663.36341106 -1445.08829915 -2405.70777575 960.61947661 -0.06433210 -1558.64721374 776.92232566 2.00618152 45.999987373637 45.999987373637 91.999974747273 -49.231278192641 -4.183327896262 -53.414606088903 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 -681.6247 -681.5899 -681.5572 -531.1084 -530.6619 -530.5918 -530.5520 -530.5439 -530.2462 -192.1918 -35.6402 -34.3235 -34.3088 -31.4374 -30.7667 -30.6225 -30.4434 -30.2211 -29.9416 -17.6071 -17.3454 -16.3134 -16.2880 -16.1783 -16.1225 -15.9596 -15.9464 -15.2682 -14.9749 -13.5466 -13.1148 -13.0062 -12.9232 -12.5968 -12.4815 -12.4096 -12.2405 -11.9958 -11.8406 -11.4906 -11.2801 -10.5579 -10.4216 -10.3363 -10.2897 -10.1268 3.0666 3.4538 4.3284 4.8733 5.1139 5.8561 6.2701 6.6925 7.3417 7.9090 8.2357 8.3716 8.6221 9.2930 10.2372 10.4193 11.4536 13.0688 13.9218 15.0376 22.0731 22.2793 22.4922 22.9369 23.4529 23.8614 24.5318 25.1646 25.3617 25.4952 26.2018 26.5741 26.9136 27.2495 27.5859 28.3502 28.4084 28.7510 29.4388 29.7946 30.1403 30.5767 30.9891 31.5223 31.6108 31.9340 32.1511 32.2256 32.5361 32.7238 33.4345 33.6620 33.8061 34.1273 34.3394 34.5243 35.3331 35.6730 36.1806 36.3949 36.8502 37.5129 37.7773 38.2465 39.6778 40.7303 42.0128 45.1231 45.9504 46.3165 47.0425 47.3887 47.5198 47.7065 47.8651 48.0355 48.1487 48.1944 48.2884 48.3750 48.5043 48.5660 48.6557 48.6926 48.9341 48.9939 49.0628 49.2565 49.8237 51.6097 51.9684 52.5512 52.7941 53.6882 53.8994 56.6170 57.1737 60.3824 64.9489 65.0936 67.0589 67.5634 68.3442 68.5378 69.0168 69.4653 70.0757 72.4745 72.5432 74.4479 74.5179 75.3804 76.7053 80.3051 82.7101 88.0353 88.9258 89.0422 270.2006 687.0543 687.9190 691.7320 694.1332 695.8789 698.6163 890.5381 891.6889 899.4990 -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 0.689755 -0.396101 -0.396513 -0.404199 -0.818032 0.524631 0.529837 0.463740 0.468820 0.474979 -0.907310 0.480099 -0.900248 0.475328 0.474211 0.477179 -0.871712 0.470099 -0.906631 0.464649 -0.865563 0.472981 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 4.3102 9.3961 9.3965 9.4042 8.8180 0.4754 0.4702 0.5363 0.5312 0.5250 8.9073 0.5199 8.9002 0.5247 0.5258 0.5228 8.8717 0.5299 8.9066 0.5354 8.8656 0.5270 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 0.6898 -0.3961 -0.3965 -0.4042 -0.8180 0.5246 0.5298 0.4637 0.4688 0.4750 -0.9073 0.4801 -0.9002 0.4753 0.4742 0.4772 -0.8717 0.4701 -0.9066 0.4646 -0.8656 0.4730 3.6923 1.0022 1.0025 0.9985 1.8164 0.7463 0.7378 0.7695 0.7753 0.7620 1.6641 0.7963 1.6735 0.7592 0.7603 0.7962 1.6829 0.7657 1.6457 0.8090 1.6963 0.7650 3.6923 1.0022 1.0025 0.9985 1.8164 0.7463 0.7378 0.7695 0.7753 0.7620 1.6641 0.7963 1.6735 0.7592 0.7603 0.7962 1.6829 0.7657 1.6457 0.8090 1.6963 0.7650 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9603 0.9585 0.9276 0.7588 0.5071 0.4955 0.2338 0.2382 0.7695 0.7491 0.7549 0.6173 0.7593 0.1772 0.7589 0.6393 0.1558 0.7618 0.1452 0.6633 0.7556 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007875703 -781.663949316515 -7.54020 7.27429 -0.26590 -2.13486 1.35365 -0.78122 -5.91389 6.41516 0.50128 0.96555 2.45423 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:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.1869,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8862,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1758;-.1546,3.6519,.4121;-.7458,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2395,-2.5117,2.8368; 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 664.0973469905 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 2.117e-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:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.1869,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8862,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1758;-.1546,3.6519,.4121;-.7458,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2395,-2.5117,2.8368; 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 1579 GEPOL Volume 1061.0213 GEPOL Surface-area 805.4316 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72508437 664.09734699 -1445.82243136 -2407.17085723 961.34842587 -0.06401670 -1558.65881132 776.93372695 2.00616701 45.999982663678 45.999982663678 91.999965327356 -49.232634543345 -4.183563047902 -53.416197591247 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 -681.6203 -681.6028 -681.5621 -531.1023 -530.6557 -530.5921 -530.5461 -530.5410 -530.2485 -192.1865 -35.6550 -34.3446 -34.3089 -31.4327 -30.7648 -30.6264 -30.4443 -30.2226 -29.9442 -17.6026 -17.3415 -16.3182 -16.2957 -16.1864 -16.1357 -15.9652 -15.9560 -15.2756 -14.9881 -13.5498 -13.1133 -13.0082 -12.9322 -12.5971 -12.4783 -12.4086 -12.2433 -11.9944 -11.8443 -11.4952 -11.2800 -10.5571 -10.4194 -10.3354 -10.2888 -10.1284 3.0731 3.4611 4.3367 4.8747 5.1167 5.8643 6.2855 6.6974 7.3442 7.9218 8.2497 8.3848 8.6208 9.3046 10.2493 10.4173 11.4395 13.0771 13.9627 15.0669 22.0743 22.2780 22.5083 22.9450 23.4547 23.8642 24.5339 25.1637 25.3626 25.4994 26.2076 26.5713 26.9120 27.2332 27.5725 28.3471 28.4079 28.7297 29.4376 29.7806 30.1523 30.5813 30.9942 31.5215 31.6201 31.9408 32.1559 32.2302 32.5380 32.7260 33.4240 33.6597 33.8095 34.1424 34.3458 34.5513 35.3731 35.6876 36.1989 36.3973 36.8675 37.5400 37.7669 38.2403 39.7690 40.7332 42.0164 45.1288 45.9671 46.3393 47.0546 47.4095 47.5230 47.7152 47.8695 48.0381 48.1517 48.1985 48.2857 48.3669 48.5091 48.5754 48.6568 48.6967 48.9444 48.9965 49.0877 49.2781 49.8314 51.6173 51.9641 52.5605 52.8032 53.7166 53.9208 56.6631 57.1794 60.3657 64.9616 65.1348 67.0719 67.6428 68.3605 68.5303 69.0213 69.4884 70.0859 72.4969 72.5815 74.4588 74.5070 75.4224 76.7071 80.3161 82.7265 88.0785 88.9503 89.0903 270.2237 687.0743 687.9284 691.7520 694.1262 695.8934 698.6274 890.5416 891.7492 899.5379 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 0.688223 -0.394776 -0.394003 -0.405407 -0.818567 0.524717 0.529495 0.463872 0.468849 0.474914 -0.907442 0.480301 -0.900258 0.475423 0.474205 0.477150 -0.872114 0.469997 -0.906589 0.464841 -0.865764 0.472934 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 4.3118 9.3948 9.3940 9.4054 8.8186 0.4753 0.4705 0.5361 0.5312 0.5251 8.9074 0.5197 8.9003 0.5246 0.5258 0.5228 8.8721 0.5300 8.9066 0.5352 8.8658 0.5271 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 0.6882 -0.3948 -0.3940 -0.4054 -0.8186 0.5247 0.5295 0.4639 0.4688 0.4749 -0.9074 0.4803 -0.9003 0.4754 0.4742 0.4772 -0.8721 0.4700 -0.9066 0.4648 -0.8658 0.4729 3.6942 1.0040 1.0058 0.9970 1.8158 0.7461 0.7382 0.7694 0.7758 0.7621 1.6641 0.7960 1.6733 0.7592 0.7603 0.7963 1.6826 0.7658 1.6460 0.8089 1.6958 0.7649 3.6942 1.0040 1.0058 0.9970 1.8158 0.7461 0.7382 0.7694 0.7758 0.7621 1.6641 0.7960 1.6733 0.7592 0.7603 0.7963 1.6826 0.7658 1.6460 0.8089 1.6958 0.7649 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9618 0.9621 0.9247 0.7577 0.5078 0.4952 0.2330 0.2389 0.7693 0.7482 0.7549 0.6165 0.7592 0.1777 0.7588 0.6399 0.1553 0.7618 0.1453 0.6630 0.7558 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007893623 -781.663961779192 -7.44706 7.21055 -0.23650 -2.17480 1.38749 -0.78730 -5.88238 6.39543 0.51305 0.96902 2.46306 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:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.1869,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8862,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1758;-.1546,3.6519,.4121;-.7458,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2395,-2.5117,2.8368; 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 664.0973469905 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 2.117e-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 0.012 sec Total time needed 0.023 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:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.1869,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8862,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1758;-.1546,3.6519,.4121;-.7458,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2395,-2.5117,2.8368; 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 1579 GEPOL Volume 1061.0213 GEPOL Surface-area 805.4316 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72504491 664.09734699 -1445.82239190 -2407.16846044 961.34606854 -0.06401654 -1558.65604700 776.93100209 2.00617049 45.999982663623 45.999982663623 91.999965327246 -49.232562391815 -4.183560589236 -53.416122981051 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 -681.6203 -681.5973 -681.5588 -531.1055 -530.6544 -530.5881 -530.5410 -530.5406 -530.2441 -192.1838 -35.6538 -34.3432 -34.3080 -31.4329 -30.7636 -30.6246 -30.4430 -30.2214 -29.9429 -17.6021 -17.3414 -16.3169 -16.2956 -16.1856 -16.1336 -15.9644 -15.9551 -15.2748 -14.9873 -13.5489 -13.1122 -13.0074 -12.9309 -12.5961 -12.4771 -12.4074 -12.2420 -11.9935 -11.8432 -11.4943 -11.2798 -10.5563 -10.4187 -10.3337 -10.2875 -10.1270 3.0737 3.4617 4.3372 4.8753 5.1172 5.8649 6.2865 6.6977 7.3447 7.9225 8.2504 8.3853 8.6217 9.3054 10.2498 10.4176 11.4401 13.0785 13.9637 15.0683 22.0748 22.2786 22.5088 22.9458 23.4552 23.8648 24.5346 25.1644 25.3632 25.4999 26.2089 26.5719 26.9130 27.2340 27.5732 28.3482 28.4084 28.7301 29.4382 29.7813 30.1529 30.5823 30.9950 31.5226 31.6207 31.9417 32.1567 32.2308 32.5385 32.7264 33.4245 33.6603 33.8102 34.1433 34.3461 34.5519 35.3735 35.6880 36.1993 36.3977 36.8678 37.5403 37.7675 38.2408 39.7699 40.7334 42.0165 45.1295 45.9678 46.3399 47.0553 47.4111 47.5236 47.7162 47.8704 48.0391 48.1522 48.1995 48.2865 48.3685 48.5102 48.5764 48.6576 48.6976 48.9450 48.9978 49.0885 49.2792 49.8320 51.6181 51.9644 52.5610 52.8039 53.7177 53.9218 56.6639 57.1799 60.3661 64.9624 65.1366 67.0729 67.6439 68.3616 68.5313 69.0218 69.4895 70.0868 72.4978 72.5834 74.4600 74.5083 75.4229 76.7075 80.3166 82.7270 88.0796 88.9515 89.0917 270.2258 687.0773 687.9311 691.7540 694.1289 695.8956 698.6260 890.5432 891.7528 899.5401 -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 0.688259 -0.394747 -0.393928 -0.405460 -0.818676 0.524727 0.529502 0.463856 0.468826 0.474903 -0.907459 0.480324 -0.900199 0.475405 0.474204 0.477108 -0.872080 0.469987 -0.906544 0.464820 -0.865757 0.472929 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 4.3117 9.3947 9.3939 9.4055 8.8187 0.4753 0.4705 0.5361 0.5312 0.5251 8.9075 0.5197 8.9002 0.5246 0.5258 0.5229 8.8721 0.5300 8.9065 0.5352 8.8658 0.5271 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 0.6883 -0.3947 -0.3939 -0.4055 -0.8187 0.5247 0.5295 0.4639 0.4688 0.4749 -0.9075 0.4803 -0.9002 0.4754 0.4742 0.4771 -0.8721 0.4700 -0.9065 0.4648 -0.8658 0.4729 3.6942 1.0040 1.0059 0.9970 1.8157 0.7461 0.7382 0.7695 0.7759 0.7621 1.6641 0.7960 1.6733 0.7592 0.7603 0.7964 1.6826 0.7659 1.6460 0.8089 1.6958 0.7650 3.6942 1.0040 1.0059 0.9970 1.8157 0.7461 0.7382 0.7695 0.7759 0.7621 1.6641 0.7960 1.6733 0.7592 0.7603 0.7964 1.6826 0.7659 1.6460 0.8089 1.6958 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9618 0.9622 0.9246 0.7577 0.5078 0.4952 0.2330 0.2389 0.7693 0.7481 0.7549 0.6164 0.7592 0.1777 0.7588 0.6399 0.1552 0.7618 0.1453 0.6630 0.7558 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.007893623 -781.663922324170 -7.44706 7.21079 -0.23626 -2.17480 1.38770 -0.78710 -5.88238 6.39544 0.51305 0.96879 2.46248