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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3773,-.6905,-.1491;-.5873,-1.4973,-1.0075;-1.4624,.5991,-.6996;-2.6616,-1.254,-.0972;-.7854,-.575,1.1696;-.8129,-1.4068,1.6555;4.2216,-.7229,-.3239;1.6057,1.5663,.1048;-1.5939,.8002,2.1846;1.8365,-.148,-2.3101;1.7071,.6969,-1.8324;1.8742,.3961,1.4157;2.4179,-.2273,.8928;1.0289,-.639,-2.119;.9741,.0273,1.3799;1.3908,2.091,-.6985;.4296,2.047,-.7452;3.3951,-1.2182,-.2911;2.8907,-.895,-1.0683;-2.0153,1.5644,2.6125;-2.2868,2.1189,1.8739; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.2680840956 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 2.154e-02 Time for diagonalization 0.018 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 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3773,-.6905,-.1491;-.5873,-1.4973,-1.0075;-1.4624,.5991,-.6996;-2.6616,-1.254,-.0972;-.7854,-.575,1.1696;-.8129,-1.4068,1.6555;4.2216,-.7229,-.3239;1.6057,1.5663,.1048;-1.5939,.8002,2.1846;1.8365,-.148,-2.3101;1.7071,.6969,-1.8324;1.8742,.3961,1.4157;2.4179,-.2273,.8928;1.0289,-.639,-2.119;.9741,.0273,1.3799;1.3908,2.091,-.6985;.4296,2.047,-.7452;3.3951,-1.2182,-.2911;2.8907,-.895,-1.0683;-2.0153,1.5644,2.6125;-2.2868,2.1189,1.8739; 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 1519 GEPOL Volume 1049.3993 GEPOL Surface-area 780.2876 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27022873 649.26808410 -1430.53831283 -2391.79961716 961.26130433 -0.11863684 -1557.81113054 776.54090181 2.00609025 46.000070968827 46.000070968827 92.000141937654 -49.193205583660 -4.178985309238 -53.372190892898 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2363 -681.2309 -681.1082 -529.9994 -529.9920 -529.9614 -529.9382 -529.7401 -529.5973 -191.5693 -35.1494 -33.8765 -33.7980 -30.2823 -29.9017 -29.8711 -29.7261 -29.5012 -29.3518 -16.9314 -15.8468 -15.7308 -15.6416 -15.6302 -15.5195 -15.3941 -14.7726 -14.6452 -13.0061 -12.7546 -12.5960 -12.3398 -12.2776 -12.1076 -12.0485 -11.9573 -11.5723 -11.5228 -11.1138 -10.6923 -9.9513 -9.8993 -9.8356 -9.7524 -9.6507 -9.6114 3.1794 4.2363 4.8131 5.0802 5.6021 6.4903 7.3146 7.8522 7.9704 8.2381 8.6869 9.1595 9.3579 9.4953 10.9266 12.8614 13.3408 14.0156 15.4045 22.5761 23.5118 23.7452 24.0328 24.4914 24.9883 25.2793 25.9938 26.0991 26.4270 26.8819 26.9923 27.6331 27.7593 27.9270 28.3915 28.8251 29.1368 29.3434 30.1264 30.7557 30.8360 31.3774 31.6205 31.9259 32.4210 32.5783 32.9605 33.0397 33.2796 33.6982 34.1440 34.2517 34.7859 34.9433 35.4901 35.8688 36.7018 37.4737 37.8184 38.0373 39.1051 39.9508 40.4219 41.0276 42.9310 45.5178 46.4756 46.8019 47.7700 47.9494 48.0940 48.3854 48.4435 48.6711 48.7146 48.8480 48.9393 49.0240 49.2621 49.3500 49.3978 49.5021 49.5144 49.6607 49.8282 50.0933 50.2544 50.4165 52.1816 52.4172 53.2109 53.8546 54.6768 55.0068 56.5921 57.2379 63.2957 66.0882 67.0843 67.7246 67.8215 68.1702 68.5661 68.8629 70.2205 71.9222 73.3680 73.8729 74.0248 74.2909 74.6223 75.0835 84.7295 87.3751 89.1136 89.2936 270.8670 687.7587 690.9986 692.9190 693.4731 694.9512 696.4345 890.5238 891.0726 898.9345 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.677768 -0.424569 -0.419602 -0.415763 -0.759243 0.473605 0.456678 0.449295 0.457174 -0.922799 0.448045 -0.947196 0.444197 0.455012 0.459257 -0.919407 0.451777 -0.913350 0.452359 -0.947674 0.444439 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3222 9.4246 9.4196 9.4158 8.7592 0.5264 0.5433 0.5507 0.5428 8.9228 0.5520 8.9472 0.5558 0.5450 0.5407 8.9194 0.5482 8.9134 0.5476 8.9477 0.5556 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6778 -0.4246 -0.4196 -0.4158 -0.7592 0.4736 0.4567 0.4493 0.4572 -0.9228 0.4480 -0.9472 0.4442 0.4550 0.4593 -0.9194 0.4518 -0.9134 0.4524 -0.9477 0.4444 3.6985 0.9756 0.9734 0.9786 1.8919 0.7553 0.7754 0.8281 0.8130 1.6170 0.8275 1.5928 0.8304 0.7992 0.8096 1.6180 0.7931 1.6215 0.8227 1.5260 0.7884 3.6985 0.9756 0.9734 0.9786 1.8919 0.7553 0.7754 0.8281 0.8130 1.6170 0.8275 1.5928 0.8304 0.7992 0.8096 1.6180 0.7931 1.6215 0.8227 1.5260 0.7884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8848 0.9034 0.9465 0.8820 0.7472 0.1056 0.1123 0.7776 0.1621 0.6663 0.7060 0.6789 0.7417 0.1523 0.1488 0.6851 0.6934 0.1450 0.7620 0.6698 0.7898 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007784782 -781.207454858890 15.52037 -14.55506 0.96532 6.14507 -6.49698 -0.35190 3.82872 -4.07638 -0.24765 1.05688 2.68638 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3738,-.6911,-.1498;-.5806,-1.4984,-1.0046;-1.4598,.5972,-.7028;-2.6578,-1.256,-.0982;-.7838,-.5726,1.1696;-.8125,-1.4027,1.6567;4.2168,-.7285,-.3238;1.6041,1.5676,.1058;-1.5859,.8026,2.1798;1.8336,-.1482,-2.3084;1.7054,.6975,-1.8312;1.8715,.3984,1.4139;2.4172,-.2261,.8951;1.0256,-.6383,-2.1162;.9723,.0262,1.3798;1.3912,2.0891,-.6997;.4301,2.0513,-.7439;3.389,-1.2183,-.2918;2.8872,-.8917,-1.0688;-2.0256,1.5538,2.6102;-2.2751,2.1211,1.8757; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.7492488430 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 2.154e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3738,-.6911,-.1498;-.5806,-1.4984,-1.0046;-1.4598,.5972,-.7028;-2.6578,-1.256,-.0982;-.7838,-.5726,1.1696;-.8125,-1.4027,1.6567;4.2168,-.7285,-.3238;1.6041,1.5676,.1058;-1.5859,.8026,2.1798;1.8336,-.1482,-2.3084;1.7054,.6975,-1.8312;1.8715,.3984,1.4139;2.4172,-.2261,.8951;1.0256,-.6383,-2.1162;.9723,.0262,1.3798;1.3912,2.0891,-.6997;.4301,2.0513,-.7439;3.389,-1.2183,-.2918;2.8872,-.8917,-1.0688;-2.0256,1.5538,2.6102;-2.2751,2.1211,1.8757; 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 1517 GEPOL Volume 1048.7304 GEPOL Surface-area 779.3900 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27036415 649.74924884 -1431.01961299 -2392.75952983 961.73991684 -0.11857791 -1557.82162159 776.55125744 2.00607701 46.000071239757 46.000071239757 92.000142479514 -49.194968952516 -4.179301705658 -53.374270658174 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2390 -681.2360 -681.1106 -529.9963 -529.9709 -529.9553 -529.9377 -529.7361 -529.5794 -191.5744 -35.1518 -33.8793 -33.8021 -30.2852 -29.9064 -29.8753 -29.7312 -29.5083 -29.3523 -16.9363 -15.8505 -15.7358 -15.6442 -15.6319 -15.5208 -15.3993 -14.7756 -14.6474 -13.0107 -12.7600 -12.6003 -12.3424 -12.2794 -12.1061 -12.0497 -11.9581 -11.5768 -11.5239 -11.1174 -10.6932 -9.9467 -9.8971 -9.8348 -9.7608 -9.6455 -9.6034 3.1895 4.2536 4.8207 5.0986 5.6147 6.5031 7.3152 7.8654 7.9995 8.2346 8.7069 9.1769 9.3708 9.5066 10.9145 12.8603 13.3353 14.0102 15.3974 22.5758 23.5026 23.7383 24.0342 24.4893 24.9942 25.2738 25.9966 26.1012 26.4226 26.9103 27.0058 27.6338 27.7692 27.9240 28.4146 28.8414 29.1553 29.3587 30.1356 30.7674 30.8535 31.4001 31.6280 31.9448 32.4409 32.5977 32.9742 33.0552 33.2866 33.7097 34.1548 34.2665 34.7856 34.9476 35.4905 35.8965 36.6985 37.4674 37.8110 38.0476 39.1015 39.9562 40.4077 40.9973 42.9251 45.5221 46.4620 46.7902 47.7701 47.9527 48.0953 48.3875 48.4429 48.6630 48.7117 48.8477 48.9393 49.0246 49.2594 49.3482 49.3854 49.4961 49.5126 49.6557 49.8182 50.0892 50.2683 50.4308 52.2053 52.4274 53.2219 53.8416 54.6721 55.0075 56.5807 57.2385 63.2783 66.1026 67.0874 67.7438 67.8443 68.2639 68.6558 68.9064 70.2384 71.9205 73.3848 73.9026 74.0944 74.3482 74.6987 75.1112 84.7287 87.3825 89.1036 89.2822 270.8613 687.7845 691.0286 692.9484 693.5142 694.9814 696.4638 890.5187 891.0685 898.9360 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.678035 -0.424439 -0.419494 -0.415837 -0.759276 0.473742 0.456524 0.449524 0.457287 -0.923357 0.448233 -0.947363 0.444242 0.455113 0.459480 -0.919371 0.451800 -0.913609 0.452298 -0.947813 0.444280 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3220 9.4244 9.4195 9.4158 8.7593 0.5263 0.5435 0.5505 0.5427 8.9234 0.5518 8.9474 0.5558 0.5449 0.5405 8.9194 0.5482 8.9136 0.5477 8.9478 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6780 -0.4244 -0.4195 -0.4158 -0.7593 0.4737 0.4565 0.4495 0.4573 -0.9234 0.4482 -0.9474 0.4442 0.4551 0.4595 -0.9194 0.4518 -0.9136 0.4523 -0.9478 0.4443 3.6981 0.9760 0.9735 0.9786 1.8920 0.7552 0.7755 0.8280 0.8130 1.6166 0.8274 1.5928 0.8303 0.7993 0.8095 1.6184 0.7930 1.6211 0.8229 1.5261 0.7884 3.6981 0.9760 0.9735 0.9786 1.8920 0.7552 0.7755 0.8280 0.8130 1.6166 0.8274 1.5928 0.8303 0.7993 0.8095 1.6184 0.7930 1.6211 0.8229 1.5261 0.7884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8844 0.9038 0.9464 0.8812 0.7471 0.1062 0.1129 0.7777 0.1625 0.6657 0.7056 0.6781 0.7411 0.1530 0.1494 0.6851 0.6927 0.1450 0.7622 0.6693 0.7901 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007796835 -781.207441970846 15.50947 -14.51554 0.99393 6.17092 -6.49588 -0.32497 3.84062 -4.07600 -0.23538 1.07187 2.72448 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3635,-.6929,-.1517;-.5654,-1.5016,-1.0006;-1.4522,.5925,-.7102;-2.6465,-1.2609,-.0997;-.7764,-.5675,1.1689;-.8088,-1.3939,1.6605;4.206,-.7394,-.3258;1.603,1.5664,.1056;-1.5919,.7924,2.1677;1.8269,-.1451,-2.3034;1.6981,.7012,-1.826;1.8662,.404,1.4131;2.4114,-.2225,.8968;1.0195,-.6362,-2.1099;.9666,.031,1.3804;1.393,2.0887,-.7006;.4318,2.0602,-.7419;3.3751,-1.2204,-.2917;2.8738,-.8896,-1.0671;-2.0272,1.5403,2.6048;-2.2504,2.1263,1.8781; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 650.8524741629 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 2.149e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3635,-.6929,-.1517;-.5654,-1.5016,-1.0006;-1.4522,.5925,-.7102;-2.6465,-1.2609,-.0997;-.7764,-.5675,1.1689;-.8088,-1.3939,1.6605;4.206,-.7394,-.3258;1.603,1.5664,.1056;-1.5919,.7924,2.1677;1.8269,-.1451,-2.3034;1.6981,.7012,-1.826;1.8662,.404,1.4131;2.4114,-.2225,.8968;1.0195,-.6362,-2.1099;.9666,.031,1.3804;1.393,2.0887,-.7006;.4318,2.0602,-.7419;3.3751,-1.2204,-.2917;2.8738,-.8896,-1.0671;-2.0272,1.5403,2.6048;-2.2504,2.1263,1.8781; 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 1507 GEPOL Volume 1047.4883 GEPOL Surface-area 777.6562 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27075840 650.85247416 -1432.12323256 -2394.96263350 962.83940094 -0.11858451 -1557.83502460 776.56426620 2.00606066 46.000067885811 46.000067885811 92.000135771622 -49.196869316188 -4.179850086437 -53.376719402625 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2486 -681.2445 -681.1167 -529.9887 -529.9562 -529.9547 -529.9481 -529.7307 -529.5650 -191.5866 -35.1590 -33.8875 -33.8102 -30.2893 -29.9142 -29.8827 -29.7348 -29.5143 -29.3498 -16.9472 -15.8582 -15.7459 -15.6486 -15.6306 -15.5224 -15.4089 -14.7819 -14.6533 -13.0218 -12.7692 -12.6092 -12.3489 -12.2836 -12.1028 -12.0550 -11.9598 -11.5837 -11.5273 -11.1248 -10.6985 -9.9389 -9.8953 -9.8298 -9.7645 -9.6421 -9.6057 3.2056 4.2742 4.8284 5.1208 5.6359 6.5252 7.3153 7.8926 8.0443 8.2214 8.7368 9.2199 9.4049 9.5298 10.9224 12.8511 13.3270 14.0027 15.3882 22.5688 23.4962 23.7290 24.0314 24.4721 24.9933 25.2647 26.0007 26.1020 26.4238 26.9123 27.0207 27.6295 27.7752 27.9207 28.4421 28.8619 29.1786 29.3823 30.1457 30.7873 30.8844 31.4567 31.6372 31.9789 32.4638 32.6338 32.9781 33.0867 33.2946 33.7294 34.1957 34.2865 34.7969 34.9624 35.4948 35.9735 36.6933 37.4664 37.8024 38.0547 39.1211 39.9389 40.3862 40.9578 42.9375 45.5279 46.4508 46.7746 47.7750 47.9553 48.0958 48.3896 48.4464 48.6547 48.7089 48.8490 48.9413 49.0262 49.2591 49.3380 49.3796 49.4867 49.5150 49.6540 49.8197 50.0936 50.2709 50.4205 52.2234 52.4335 53.2486 53.8364 54.6985 55.0152 56.5982 57.2386 63.2443 66.1108 67.0885 67.7966 67.8965 68.3878 68.7559 68.9852 70.2893 71.9128 73.4136 73.9944 74.1779 74.4486 74.7907 75.1807 84.7303 87.3872 89.0913 89.2664 270.8450 687.8237 691.1056 693.0092 693.5883 695.0697 696.5431 890.5172 891.0692 898.9502 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679002 -0.424158 -0.419091 -0.415906 -0.759695 0.474192 0.456350 0.449823 0.457924 -0.924521 0.448448 -0.947950 0.444193 0.455413 0.460143 -0.919400 0.451958 -0.914237 0.452278 -0.948717 0.443950 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3210 9.4242 9.4191 9.4159 8.7597 0.5258 0.5437 0.5502 0.5421 8.9245 0.5516 8.9480 0.5558 0.5446 0.5399 8.9194 0.5480 8.9142 0.5477 8.9487 0.5560 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6790 -0.4242 -0.4191 -0.4159 -0.7597 0.4742 0.4563 0.4498 0.4579 -0.9245 0.4484 -0.9480 0.4442 0.4554 0.4601 -0.9194 0.4520 -0.9142 0.4523 -0.9487 0.4440 3.6969 0.9768 0.9741 0.9786 1.8923 0.7548 0.7757 0.8278 0.8129 1.6159 0.8273 1.5928 0.8304 0.7995 0.8090 1.6189 0.7926 1.6202 0.8232 1.5253 0.7886 3.6969 0.9768 0.9741 0.9786 1.8923 0.7548 0.7757 0.8278 0.8129 1.6159 0.8273 1.5928 0.8304 0.7995 0.8090 1.6189 0.7926 1.6202 0.8232 1.5253 0.7886 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8836 0.9049 0.9464 0.8785 0.7467 0.1077 0.1143 0.7779 0.1638 0.6642 0.7039 0.6766 0.7397 0.1544 0.1509 0.6852 0.6908 0.1450 0.7624 0.6682 0.7905 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007826978 -781.207469972605 15.42814 -14.43923 0.98891 6.21121 -6.51387 -0.30265 3.86105 -4.08495 -0.22390 1.05814 2.68959 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.354,-.6955,-.1536;-.5535,-1.5053,-.9994;-1.4446,.588,-.7154;-2.6358,-1.266,-.101;-.7687,-.5652,1.1679;-.8048,-1.389,1.664;4.1967,-.7504,-.3271;1.602,1.5673,.1066;-1.5881,.7854,2.1597;1.8197,-.1418,-2.2993;1.692,.7048,-1.821;1.862,.4104,1.4135;2.4057,-.2183,.8981;1.0126,-.633,-2.104;.9612,.0389,1.381;1.3948,2.0894,-.7011;.4333,2.0684,-.7415;3.3611,-1.2238,-.2909;2.8601,-.8891,-1.0655;-2.0396,1.5239,2.599;-2.223,2.134,1.8773; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.7098031547 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 2.148e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.354,-.6955,-.1536;-.5535,-1.5053,-.9994;-1.4446,.588,-.7154;-2.6358,-1.266,-.101;-.7687,-.5652,1.1679;-.8048,-1.389,1.664;4.1967,-.7504,-.3271;1.602,1.5673,.1066;-1.5881,.7854,2.1597;1.8197,-.1418,-2.2993;1.692,.7048,-1.821;1.862,.4104,1.4135;2.4057,-.2183,.8981;1.0126,-.633,-2.104;.9612,.0389,1.381;1.3948,2.0894,-.7011;.4333,2.0684,-.7415;3.3611,-1.2238,-.2909;2.8601,-.8891,-1.0655;-2.0396,1.5239,2.599;-2.223,2.134,1.8773; 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 1507 GEPOL Volume 1046.7172 GEPOL Surface-area 776.4364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27110276 651.70980315 -1432.98090591 -2396.68350313 963.70259722 -0.11873428 -1557.83166968 776.56056692 2.00606590 46.000065054245 46.000065054245 92.000130108491 -49.196216768517 -4.180121273827 -53.376338042344 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2591 -681.2493 -681.1205 -529.9804 -529.9627 -529.9585 -529.9565 -529.7282 -529.5829 -191.5955 -35.1662 -33.8951 -33.8167 -30.2884 -29.9156 -29.8813 -29.7268 -29.5010 -29.3424 -16.9551 -15.8628 -15.7455 -15.6482 -15.6267 -15.5156 -15.3970 -14.7857 -14.6579 -13.0325 -12.7753 -12.6153 -12.3539 -12.2854 -12.1004 -12.0581 -11.9617 -11.5889 -11.5296 -11.1303 -10.7009 -9.9319 -9.8934 -9.8256 -9.7738 -9.6394 -9.6017 3.2111 4.2765 4.8254 5.1232 5.6515 6.5335 7.3104 7.9145 8.0579 8.2044 8.7513 9.2440 9.4255 9.5471 10.9060 12.8415 13.3179 14.0044 15.3803 22.5602 23.4894 23.7084 24.0250 24.4570 24.9847 25.2536 25.9949 26.1010 26.4122 26.9083 27.0211 27.6213 27.7709 27.9172 28.4495 28.8752 29.1941 29.3972 30.1520 30.7956 30.8961 31.5042 31.6397 32.0019 32.4717 32.6482 32.9770 33.1119 33.2963 33.7454 34.2094 34.2992 34.8033 34.9721 35.4996 36.0351 36.6935 37.4668 37.7954 38.0506 39.1354 39.9289 40.3595 40.9353 42.9593 45.5216 46.4501 46.7668 47.7720 47.9569 48.0988 48.3956 48.4548 48.6582 48.7087 48.8507 48.9489 49.0288 49.2708 49.3353 49.3847 49.4820 49.5211 49.6548 49.8136 50.0995 50.2723 50.4143 52.2395 52.4514 53.2717 53.8324 54.6829 55.0180 56.5764 57.2371 63.2185 66.1052 67.0835 67.8129 67.9431 68.3752 68.7879 69.0487 70.3198 71.9035 73.3854 74.0589 74.2071 74.4803 74.8062 75.2446 84.7257 87.3882 89.0867 89.2628 270.8377 687.8504 691.0824 693.0441 693.6443 695.1300 696.6044 890.5141 891.0756 898.9556 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679593 -0.424016 -0.418698 -0.415707 -0.760109 0.474640 0.456287 0.450067 0.458349 -0.925536 0.448570 -0.948434 0.444076 0.455688 0.460745 -0.919449 0.452086 -0.914801 0.452280 -0.949409 0.443777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3204 9.4240 9.4187 9.4157 8.7601 0.5254 0.5437 0.5499 0.5417 8.9255 0.5514 8.9484 0.5559 0.5443 0.5393 8.9194 0.5479 8.9148 0.5477 8.9494 0.5562 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6796 -0.4240 -0.4187 -0.4157 -0.7601 0.4746 0.4563 0.4501 0.4583 -0.9255 0.4486 -0.9484 0.4441 0.4557 0.4607 -0.9194 0.4521 -0.9148 0.4523 -0.9494 0.4438 3.6961 0.9773 0.9747 0.9788 1.8924 0.7544 0.7757 0.8277 0.8125 1.6152 0.8274 1.5928 0.8305 0.7997 0.8086 1.6193 0.7923 1.6194 0.8233 1.5247 0.7888 3.6961 0.9773 0.9747 0.9788 1.8924 0.7544 0.7757 0.8277 0.8125 1.6152 0.8274 1.5928 0.8305 0.7997 0.8086 1.6193 0.7923 1.6194 0.8233 1.5247 0.7888 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8826 0.9058 0.9467 0.8764 0.7463 0.1088 0.1155 0.7779 0.1649 0.6629 0.7024 0.6753 0.7384 0.1555 0.1521 0.6852 0.6892 0.1451 0.7625 0.6671 0.7907 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007852364 -781.207488764327 15.37370 -14.35938 1.01433 6.26142 -6.53101 -0.26960 3.88157 -4.09262 -0.21105 1.07055 2.72113 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3527,-.6965,-.154;-.5532,-1.5063,-1.0009;-1.4428,.5872,-.715;-2.6342,-1.2671,-.1011;-.7669,-.5668,1.1674;-.8035,-1.3907,1.6642;4.1948,-.7535,-.3264;1.6022,1.5696,.1077;-1.5891,.7821,2.1598;1.818,-.1407,-2.2989;1.6917,.7059,-1.8201;1.8617,.4126,1.4141;2.405,-.2168,.8989;1.0105,-.631,-2.1035;.9607,.0416,1.3813;1.3954,2.0909,-.7009;.4338,2.0699,-.7419;3.3575,-1.2257,-.29;2.8572,-.8901,-1.065;-2.0323,1.5277,2.5967;-2.2247,2.1308,1.875; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.8262024059 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 2.147e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3527,-.6965,-.154;-.5532,-1.5063,-1.0009;-1.4428,.5872,-.715;-2.6342,-1.2671,-.1011;-.7669,-.5668,1.1674;-.8035,-1.3907,1.6642;4.1948,-.7535,-.3264;1.6022,1.5696,.1077;-1.5891,.7821,2.1598;1.818,-.1407,-2.2989;1.6917,.7059,-1.8201;1.8617,.4126,1.4141;2.405,-.2168,.8989;1.0105,-.631,-2.1035;.9607,.0416,1.3813;1.3954,2.0909,-.7009;.4338,2.0699,-.7419;3.3575,-1.2257,-.29;2.8572,-.8901,-1.065;-2.0323,1.5277,2.5967;-2.2247,2.1308,1.875; 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 1507 GEPOL Volume 1046.6698 GEPOL Surface-area 776.4270 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27109545 651.82620241 -1433.09729786 -2396.92064119 963.82334333 -0.11867441 -1557.83094632 776.55985087 2.00606681 46.000064974712 46.000064974712 92.000129949425 -49.196222954631 -4.180140202069 -53.376363156700 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2650 -681.2492 -681.1207 -529.9792 -529.9674 -529.9542 -529.9443 -529.7251 -529.5796 -191.5943 -35.1684 -33.8968 -33.8183 -30.2833 -29.9129 -29.8747 -29.7272 -29.5063 -29.3393 -16.9555 -15.8635 -15.7357 -15.6472 -15.6236 -15.5193 -15.4125 -14.7879 -14.6600 -13.0342 -12.7737 -12.6153 -12.3540 -12.2823 -12.1000 -12.0556 -11.9590 -11.5876 -11.5298 -11.1310 -10.7007 -9.9281 -9.8900 -9.8230 -9.7716 -9.6373 -9.6073 3.2118 4.2784 4.8236 5.1275 5.6549 6.5327 7.3119 7.9141 8.0570 8.2065 8.7489 9.2451 9.4280 9.5463 10.9072 12.8394 13.3185 14.0110 15.3832 22.5603 23.4931 23.7203 24.0242 24.4531 24.9931 25.2524 25.9942 26.1043 26.4168 26.9054 27.0177 27.6212 27.7676 27.9161 28.4407 28.8718 29.1967 29.3951 30.1507 30.7928 30.8908 31.5078 31.6381 32.0002 32.4676 32.6501 32.9797 33.1131 33.2941 33.7468 34.2125 34.2927 34.8091 34.9762 35.5028 36.0347 36.6953 37.4752 37.7969 38.0585 39.1381 39.9276 40.3556 40.9381 42.9666 45.5211 46.4595 46.7699 47.7750 47.9590 48.0998 48.4004 48.4607 48.6602 48.7102 48.8526 48.9555 49.0305 49.2602 49.3416 49.3855 49.4828 49.5254 49.6566 49.8211 50.1021 50.2724 50.4063 52.2389 52.4438 53.2799 53.8332 54.6821 55.0215 56.5813 57.2377 63.2196 66.1012 67.0859 67.8068 67.9409 68.4096 68.7735 69.0512 70.3140 71.9041 73.3972 74.0593 74.1932 74.4886 74.8086 75.2459 84.7256 87.3902 89.0885 89.2721 270.8424 687.8567 691.0828 693.0478 693.6393 695.1316 696.6079 890.5148 891.0809 898.9585 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679573 -0.424051 -0.418623 -0.415536 -0.760171 0.474683 0.456267 0.450069 0.458417 -0.925626 0.448542 -0.948431 0.444033 0.455713 0.460749 -0.919445 0.452069 -0.914721 0.452236 -0.949406 0.443657 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3204 9.4241 9.4186 9.4155 8.7602 0.5253 0.5437 0.5499 0.5416 8.9256 0.5515 8.9484 0.5560 0.5443 0.5393 8.9194 0.5479 8.9147 0.5478 8.9494 0.5563 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6796 -0.4241 -0.4186 -0.4155 -0.7602 0.4747 0.4563 0.4501 0.4584 -0.9256 0.4485 -0.9484 0.4440 0.4557 0.4607 -0.9194 0.4521 -0.9147 0.4522 -0.9494 0.4437 3.6961 0.9773 0.9747 0.9790 1.8924 0.7544 0.7758 0.8277 0.8124 1.6151 0.8274 1.5928 0.8306 0.7997 0.8086 1.6193 0.7923 1.6196 0.8234 1.5246 0.7889 3.6961 0.9773 0.9747 0.9790 1.8924 0.7544 0.7758 0.8277 0.8124 1.6151 0.8274 1.5928 0.8306 0.7997 0.8086 1.6193 0.7923 1.6195 0.8234 1.5246 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8824 0.9059 0.9469 0.8762 0.7463 0.1089 0.1156 0.7779 0.1650 0.6628 0.7023 0.6753 0.7382 0.1555 0.1522 0.6852 0.6891 0.1451 0.7625 0.6671 0.7906 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007854462 -781.207465474352 15.35497 -14.35696 0.99801 6.26322 -6.54340 -0.28018 3.88647 -4.09474 -0.20827 1.05731 2.68747 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.342,-.7018,-.156;-.5423,-1.5126,-1.0022;-1.4324,.5805,-.7188;-2.6216,-1.2746,-.1019;-.7558,-.569,1.1655;-.796,-1.3906,1.6675;4.1802,-.7696,-.3259;1.6035,1.5759,.1095;-1.5881,.7693,2.1509;1.8084,-.1348,-2.2937;1.6841,.7124,-1.8145;1.8576,.4244,1.4152;2.3993,-.2087,.9019;1.0001,-.6236,-2.0982;.9558,.0541,1.3832;1.3983,2.0969,-.7007;.4362,2.0811,-.7414;3.3368,-1.2337,-.2866;2.8376,-.8938,-1.0615;-2.0366,1.5156,2.5851;-2.1941,2.1358,1.8702; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.7728380555 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 2.144e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.342,-.7018,-.156;-.5423,-1.5126,-1.0022;-1.4324,.5805,-.7188;-2.6216,-1.2746,-.1019;-.7558,-.569,1.1655;-.796,-1.3906,1.6675;4.1802,-.7696,-.3259;1.6035,1.5759,.1095;-1.5881,.7693,2.1509;1.8084,-.1348,-2.2937;1.6841,.7124,-1.8145;1.8576,.4244,1.4152;2.3993,-.2087,.9019;1.0001,-.6236,-2.0982;.9558,.0541,1.3832;1.3983,2.0969,-.7007;.4362,2.0811,-.7414;3.3368,-1.2337,-.2866;2.8376,-.8938,-1.0615;-2.0366,1.5156,2.5851;-2.1941,2.1358,1.8702; 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 1508 GEPOL Volume 1046.0600 GEPOL Surface-area 775.5436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27141475 652.77283806 -1434.04425281 -2398.82696572 964.78271292 -0.11880900 -1557.82513231 776.55371756 2.00607517 46.000061958061 46.000061958061 92.000123916121 -49.195408015828 -4.180388094470 -53.375796110298 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2669 -681.2548 -681.1268 -529.9804 -529.9705 -529.9625 -529.9596 -529.7277 -529.5642 -191.6008 -35.1775 -33.9050 -33.8255 -30.2803 -29.9130 -29.8688 -29.7181 -29.4927 -29.3308 -16.9624 -15.8685 -15.7295 -15.6465 -15.6175 -15.5162 -15.4162 -14.7922 -14.6671 -13.0443 -12.7802 -12.6195 -12.3595 -12.2829 -12.0996 -12.0525 -11.9567 -11.5866 -11.5332 -11.1357 -10.6986 -9.9239 -9.8887 -9.8188 -9.7735 -9.6345 -9.6014 3.2146 4.2827 4.8147 5.1376 5.6744 6.5370 7.3062 7.9317 8.0695 8.1907 8.7523 9.2674 9.4477 9.5551 10.8946 12.8281 13.3097 14.0261 15.3834 22.5496 23.4965 23.7188 24.0116 24.4309 24.9955 25.2383 25.9853 26.1057 26.4148 26.9012 27.0286 27.6106 27.7552 27.9056 28.4330 28.8806 29.2106 29.4051 30.1549 30.7882 30.8838 31.5499 31.6396 32.0156 32.4593 32.6595 32.9795 33.1326 33.2947 33.7628 34.2279 34.3065 34.8204 34.9927 35.5160 36.0879 36.7019 37.4940 37.7895 38.0615 39.1623 39.9169 40.3145 40.9298 42.9872 45.5185 46.4750 46.7711 47.7797 47.9612 48.1037 48.4042 48.4688 48.6742 48.7093 48.8563 48.9644 49.0344 49.2652 49.3522 49.3863 49.4817 49.5325 49.6579 49.8238 50.1168 50.2700 50.3905 52.2489 52.4635 53.3106 53.8244 54.6680 55.0256 56.5634 57.2393 63.1988 66.0900 67.0919 67.7969 67.9835 68.4420 68.7619 69.1029 70.3154 71.8939 73.3945 74.1246 74.1858 74.5268 74.8296 75.2988 84.7206 87.3973 89.0845 89.2912 270.8450 687.8735 691.0732 693.0653 693.6754 695.1887 696.6528 890.5228 891.0984 898.9740 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679743 -0.424061 -0.418128 -0.414756 -0.760613 0.474998 0.456174 0.450374 0.458665 -0.926687 0.448531 -0.948735 0.443788 0.456137 0.461329 -0.919569 0.452083 -0.915074 0.452187 -0.950060 0.443674 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3203 9.4241 9.4181 9.4148 8.7606 0.5250 0.5438 0.5496 0.5413 8.9267 0.5515 8.9487 0.5562 0.5439 0.5387 8.9196 0.5479 8.9151 0.5478 8.9501 0.5563 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6797 -0.4241 -0.4181 -0.4148 -0.7606 0.4750 0.4562 0.4504 0.4587 -0.9267 0.4485 -0.9487 0.4438 0.4561 0.4613 -0.9196 0.4521 -0.9151 0.4522 -0.9501 0.4437 3.6960 0.9775 0.9754 0.9801 1.8924 0.7542 0.7759 0.8274 0.8123 1.6143 0.8276 1.5931 0.8307 0.7998 0.8082 1.6195 0.7921 1.6191 0.8235 1.5239 0.7889 3.6960 0.9775 0.9754 0.9801 1.8924 0.7542 0.7759 0.8274 0.8123 1.6143 0.8276 1.5931 0.8307 0.7998 0.8082 1.6195 0.7921 1.6191 0.8235 1.5239 0.7889 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8811 0.9069 0.9480 0.8740 0.7460 0.1099 0.1166 0.7780 0.1661 0.6614 0.7010 0.6743 0.7367 0.1563 0.1533 0.6853 0.6876 0.1452 0.7628 0.6663 0.7905 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007880010 -781.207495684163 15.28311 -14.27384 1.00927 6.32507 -6.58445 -0.25938 3.91158 -4.10309 -0.19151 1.05952 2.69309 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.101;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7415;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1369,1.8698; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.4069780575 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 2.146e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.101;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7415;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1369,1.8698; 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 1506 GEPOL Volume 1046.3387 GEPOL Surface-area 776.0037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27128912 652.40697806 -1433.67826718 -2398.08635048 964.40808330 -0.11880326 -1557.82729529 776.55600617 2.00607204 46.000062620912 46.000062620912 92.000125241823 -49.195691189656 -4.180258878687 -53.375950068343 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2641 -681.2518 -681.1263 -529.9754 -529.9740 -529.9603 -529.9578 -529.7301 -529.5642 -191.5977 -35.1742 -33.9013 -33.8237 -30.2840 -29.9138 -29.8750 -29.7216 -29.4943 -29.3368 -16.9603 -15.8669 -15.7350 -15.6472 -15.6210 -15.5160 -15.4089 -14.7904 -14.6647 -13.0406 -12.7783 -12.6179 -12.3580 -12.2840 -12.1014 -12.0540 -11.9590 -11.5868 -11.5328 -11.1342 -10.6987 -9.9276 -9.8906 -9.8217 -9.7731 -9.6373 -9.6000 3.2107 4.2810 4.8157 5.1346 5.6674 6.5361 7.3055 7.9221 8.0642 8.1930 8.7495 9.2591 9.4399 9.5486 10.8972 12.8329 13.3104 14.0224 15.3847 22.5529 23.4968 23.7149 24.0149 24.4385 24.9885 25.2464 25.9904 26.1050 26.4144 26.9060 27.0290 27.6180 27.7598 27.9069 28.4343 28.8791 29.2049 29.4018 30.1527 30.7871 30.8802 31.5366 31.6376 32.0075 32.4595 32.6524 32.9767 33.1254 33.2951 33.7536 34.2241 34.3073 34.8147 34.9869 35.5114 36.0608 36.7017 37.4868 37.7897 38.0529 39.1596 39.9214 40.3234 40.9362 42.9818 45.5211 46.4661 46.7755 47.7766 47.9588 48.1030 48.4001 48.4607 48.6719 48.7065 48.8545 48.9580 49.0314 49.2681 49.3486 49.3830 49.4843 49.5292 49.6540 49.8156 50.1129 50.2676 50.3955 52.2454 52.4667 53.2990 53.8258 54.6710 55.0237 56.5695 57.2401 63.2058 66.0962 67.0950 67.7986 67.9671 68.4087 68.7707 69.0741 70.3062 71.8966 73.3984 74.0999 74.1895 74.5026 74.8199 75.2770 84.7189 87.3968 89.0858 89.2846 270.8450 687.8638 691.0722 693.0559 693.6600 695.1595 696.6280 890.5206 891.0931 898.9694 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679605 -0.424177 -0.418335 -0.414849 -0.760551 0.474814 0.456164 0.450286 0.458497 -0.926293 0.448470 -0.948491 0.443843 0.456079 0.461116 -0.919556 0.452015 -0.914860 0.452174 -0.949695 0.443746 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3204 9.4242 9.4183 9.4148 8.7606 0.5252 0.5438 0.5497 0.5415 8.9263 0.5515 8.9485 0.5562 0.5439 0.5389 8.9196 0.5480 8.9149 0.5478 8.9497 0.5563 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6796 -0.4242 -0.4183 -0.4148 -0.7606 0.4748 0.4562 0.4503 0.4585 -0.9263 0.4485 -0.9485 0.4438 0.4561 0.4611 -0.9196 0.4520 -0.9149 0.4522 -0.9497 0.4437 3.6962 0.9773 0.9751 0.9800 1.8922 0.7543 0.7759 0.8275 0.8124 1.6146 0.8276 1.5932 0.8307 0.7997 0.8084 1.6193 0.7922 1.6193 0.8235 1.5244 0.7889 3.6962 0.9773 0.9751 0.9800 1.8922 0.7543 0.7759 0.8275 0.8124 1.6146 0.8276 1.5932 0.8307 0.7997 0.8084 1.6193 0.7922 1.6193 0.8235 1.5244 0.7889 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8814 0.9066 0.9479 0.8748 0.7462 0.1095 0.1161 0.7780 0.1657 0.6619 0.7016 0.6748 0.7371 0.1560 0.1528 0.6853 0.6883 0.1452 0.7629 0.6667 0.7905 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007870177 -781.207510777122 15.31806 -14.29981 1.01825 6.31932 -6.57900 -0.25968 3.90023 -4.09674 -0.19652 1.06905 2.71732 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.101;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7415;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1369,1.8698; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.4069780575 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 2.146e-02 Time for diagonalization 0.014 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 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.101;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7415;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1369,1.8698; 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 1506 GEPOL Volume 1046.3387 GEPOL Surface-area 776.0037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27128422 652.40697806 -1433.67826228 -2398.08602685 964.40776457 -0.11880330 -1557.82690302 776.55561879 2.00607254 46.000062621703 46.000062621703 92.000125243407 -49.195680563086 -4.180258343122 -53.375938906208 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2646 -681.2520 -681.1256 -529.9748 -529.9730 -529.9568 -529.9555 -529.7286 -529.5672 -191.5972 -35.1739 -33.9011 -33.8234 -30.2831 -29.9131 -29.8737 -29.7214 -29.4947 -29.3360 -16.9598 -15.8666 -15.7336 -15.6467 -15.6202 -15.5158 -15.4093 -14.7902 -14.6644 -13.0403 -12.7778 -12.6176 -12.3577 -12.2833 -12.1011 -12.0539 -11.9589 -11.5868 -11.5326 -11.1339 -10.6984 -9.9267 -9.8899 -9.8211 -9.7729 -9.6369 -9.6009 3.2111 4.2812 4.8161 5.1348 5.6674 6.5366 7.3057 7.9224 8.0643 8.1932 8.7501 9.2595 9.4403 9.5491 10.8975 12.8335 13.3107 14.0228 15.3851 22.5533 23.4971 23.7149 24.0155 24.4389 24.9885 25.2471 25.9910 26.1055 26.4146 26.9055 27.0281 27.6188 27.7604 27.9073 28.4346 28.8791 29.2054 29.4020 30.1530 30.7877 30.8808 31.5370 31.6379 32.0079 32.4601 32.6529 32.9768 33.1257 33.2955 33.7540 34.2247 34.3072 34.8149 34.9872 35.5116 36.0613 36.7020 37.4870 37.7900 38.0528 39.1601 39.9217 40.3237 40.9367 42.9820 45.5214 46.4664 46.7757 47.7767 47.9593 48.1031 48.4008 48.4617 48.6714 48.7069 48.8549 48.9591 49.0317 49.2673 49.3489 49.3835 49.4847 49.5301 49.6541 49.8158 50.1125 50.2681 50.3957 52.2458 52.4667 53.2993 53.8263 54.6712 55.0245 56.5698 57.2404 63.2064 66.0966 67.0956 67.7992 67.9676 68.4078 68.7718 69.0744 70.3068 71.8971 73.3986 74.1003 74.1906 74.5025 74.8200 75.2776 84.7195 87.3972 89.0862 89.2850 270.8456 687.8656 691.0704 693.0582 693.6608 695.1602 696.6295 890.5204 891.0935 898.9694 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.679596 -0.424187 -0.418346 -0.414851 -0.760526 0.474808 0.456154 0.450278 0.458515 -0.926275 0.448463 -0.948468 0.443835 0.456067 0.461090 -0.919539 0.452006 -0.914803 0.452150 -0.949703 0.443737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3204 9.4242 9.4183 9.4149 8.7605 0.5252 0.5438 0.5497 0.5415 8.9263 0.5515 8.9485 0.5562 0.5439 0.5389 8.9195 0.5480 8.9148 0.5478 8.9497 0.5563 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6796 -0.4242 -0.4183 -0.4149 -0.7605 0.4748 0.4562 0.4503 0.4585 -0.9263 0.4485 -0.9485 0.4438 0.4561 0.4611 -0.9195 0.4520 -0.9148 0.4522 -0.9497 0.4437 3.6962 0.9772 0.9750 0.9800 1.8922 0.7543 0.7759 0.8275 0.8124 1.6146 0.8276 1.5932 0.8307 0.7997 0.8084 1.6193 0.7922 1.6194 0.8235 1.5244 0.7889 3.6962 0.9772 0.9750 0.9800 1.8922 0.7543 0.7759 0.8275 0.8124 1.6146 0.8276 1.5932 0.8307 0.7997 0.8084 1.6193 0.7922 1.6194 0.8235 1.5244 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8814 0.9065 0.9479 0.8748 0.7462 0.1095 0.1161 0.7780 0.1657 0.6619 0.7016 0.6749 0.7371 0.1559 0.1528 0.6853 0.6883 0.1452 0.7629 0.6668 0.7905 0 1 0 2 0 3 0 4 4 5 4 8 4 14 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 12 17 15 16 17 18 19 20 -0.007870177 -781.207505880900 15.31806 -14.29964 1.01841 6.31932 -6.57916 -0.25984 3.90023 -4.09666 -0.19643 1.06924 2.71779