Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3563,2.015,.5397;.9065,1.6312,1.3327;.9232,1.8194,-.3018;1.1016,.2826,2.7295;3.1061,-.3784,.4435;2.8161,.2098,-.2775;-1.6363,.4058,.4105;-.4692,1.4255,.4818;2.5832,-1.18,.3199;-2.4006,.7576,.8835;1.7202,.9201,2.3517;2.2949,.3859,1.7469;-2.1314,.3516,-2.3451;-2.6131,-.4673,-2.5012;-2.0269,.3948,-1.377;1.8163,1.3946,-1.4231;2.1801,2.1343,-1.9238;1.3024,.8318,-2.0694;.4419,-.1748,-3.0181;-.5062,.0163,-2.8143;.6009,-1.037,-2.6136;-1.2875,-.9576,.8412;-.1831,-1.3594,.0821;-.9447,-.9924,2.2051;-2.3642,-1.8221,.6292; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.4153035025 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 2.031e-02 Time for diagonalization 0.012 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 0.023 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3563,2.015,.5397;.9065,1.6312,1.3327;.9232,1.8194,-.3018;1.1016,.2826,2.7295;3.1061,-.3784,.4435;2.8161,.2098,-.2775;-1.6363,.4058,.4105;-.4692,1.4255,.4818;2.5832,-1.18,.3199;-2.4006,.7576,.8835;1.7202,.9201,2.3517;2.2949,.3859,1.7469;-2.1314,.3516,-2.3451;-2.6131,-.4673,-2.5012;-2.0269,.3948,-1.377;1.8163,1.3946,-1.4231;2.1801,2.1343,-1.9238;1.3024,.8318,-2.0694;.4419,-.1748,-3.0181;-.5062,.0163,-2.8143;.6009,-1.037,-2.6136;-1.2875,-.9576,.8412;-.1831,-1.3594,.0821;-.9447,-.9924,2.2051;-2.3642,-1.8221,.6292; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1160.8755 GEPOL Surface-area 855.8941 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02576795 812.41530350 -1670.44107145 -2807.47239843 1137.03132697 -0.07172704 -1710.70950737 852.68373942 2.00626496 51.000146599687 51.000146599687 102.000293199374 -54.237338510734 -4.637420963934 -58.874759474668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3516 -681.3192 -681.2744 -531.5496 -530.7185 -530.6160 -530.4543 -530.3982 -530.2503 -530.2447 -191.7839 -35.3153 -34.0352 -33.9645 -32.0536 -30.6944 -30.6293 -30.3901 -30.1537 -29.9660 -29.8355 -17.3181 -17.1391 -17.0433 -16.4790 -16.2755 -16.0994 -16.0194 -15.9267 -15.7134 -14.9679 -14.8424 -13.8334 -13.1954 -12.8988 -12.7426 -12.7133 -12.5109 -12.4296 -12.3596 -11.9714 -11.7775 -11.6831 -11.2407 -11.0574 -10.7033 -10.4635 -10.2117 -10.1809 -10.1173 -10.0923 2.8169 3.8953 4.1458 4.6744 5.2014 5.4761 6.5605 7.1244 7.4166 7.8100 8.0434 8.2567 8.5865 8.8759 9.6317 9.7399 10.1074 10.8215 12.2928 13.3017 13.6697 15.2106 21.0378 21.3993 22.9637 23.2026 23.5153 23.7467 24.0315 24.0993 24.6864 25.0199 25.8035 26.1591 26.4231 26.5946 26.9109 27.3950 27.5906 28.4956 28.6448 28.8635 29.2925 29.7941 29.9568 30.6134 30.8716 31.4258 31.7448 31.9641 32.0866 32.5410 32.8140 32.9685 33.1257 33.2283 33.5805 33.7398 33.8783 34.6533 35.0157 35.3003 36.2566 36.4724 36.7304 36.8425 37.2697 37.5289 37.9067 38.5857 39.5935 39.9886 40.5222 41.3744 45.4588 46.4299 46.5419 46.7402 46.9075 47.2209 47.7428 47.8823 47.9761 48.0176 48.0565 48.3035 48.3303 48.4941 48.5581 48.6985 48.7768 48.9008 48.9882 49.0628 49.2526 49.2937 49.6720 50.0367 50.7818 51.1619 52.0925 52.8059 52.9781 53.4601 53.7480 54.2918 55.8950 56.8749 62.1087 66.3314 66.6344 67.2220 67.5531 68.0735 68.5675 69.0309 69.6653 70.6701 72.4271 72.8060 73.3120 73.9993 74.4753 74.8767 75.9917 78.0927 78.6396 84.0317 87.7287 88.8808 89.2231 270.6175 687.6900 689.7284 692.4362 694.3566 695.4121 695.9168 698.3399 890.7314 891.3147 899.4640 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.900313 0.502761 0.510230 0.472055 -0.894747 0.466370 -0.780015 0.522347 0.463869 0.487738 -0.900777 0.472726 -0.906269 0.463640 0.480116 -0.898747 0.483094 0.485768 -0.910376 0.465013 0.461487 0.689777 -0.412115 -0.415715 -0.407918 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9003 0.4972 0.4898 0.5279 8.8947 0.5336 8.7800 0.4777 0.5361 0.5123 8.9008 0.5273 8.9063 0.5364 0.5199 8.8987 0.5169 0.5142 8.9104 0.5350 0.5385 4.3102 9.4121 9.4157 9.4079 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9003 0.5028 0.5102 0.4721 -0.8947 0.4664 -0.7800 0.5223 0.4639 0.4877 -0.9008 0.4727 -0.9063 0.4636 0.4801 -0.8987 0.4831 0.4858 -0.9104 0.4650 0.4615 0.6898 -0.4121 -0.4157 -0.4079 1.6945 0.7734 0.7646 0.7733 1.6593 0.7982 1.8846 0.7529 0.7736 0.7437 1.6740 0.8023 1.6480 0.7700 0.7882 1.7053 0.7527 0.7899 1.6433 0.8108 0.7745 3.6861 0.9828 0.9824 0.9891 1.6945 0.7734 0.7646 0.7733 1.6593 0.7982 1.8846 0.7529 0.7736 0.7437 1.6740 0.8023 1.6480 0.7700 0.7882 1.7053 0.7527 0.7899 1.6433 0.8108 0.7745 3.6861 0.9828 0.9824 0.9891 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5297 0.5401 0.5517 0.2449 0.2210 0.7454 0.6988 0.7648 0.1651 0.1975 0.7360 0.1134 0.7918 0.6369 0.7703 0.6699 0.1625 0.7496 0.5947 0.1919 0.6481 0.7675 0.9285 0.9234 0.9566 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010368527 -857.949677384728 11.28035 -10.63648 0.64387 11.91052 -10.38406 1.52646 -9.84383 8.57286 -1.27097 2.08807 5.30744 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3576,2.0206,.5415;.9089,1.6362,1.334;.9205,1.8201,-.3014;1.1037,.2812,2.7335;3.1087,-.3787,.4413;2.814,.2108,-.2746;-1.6349,.4089,.4135;-.4707,1.4318,.4858;2.5846,-1.1773,.3172;-2.4013,.7577,.8842;1.7209,.918,2.3524;2.2923,.383,1.7451;-2.1305,.3488,-2.348;-2.6096,-.4735,-2.4926;-2.0275,.4045,-1.3792;1.8143,1.3913,-1.4221;2.1772,2.1297,-1.9244;1.3011,.8257,-2.0671;.44,-.175,-3.0174;-.5063,.0106,-2.8083;.6031,-1.0393,-2.6242;-1.2875,-.9563,.8393;-.1808,-1.3516,.0809;-.9503,-.9965,2.2041;-2.3612,-1.8233,.6187; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.4601912222 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 2.042e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3576,2.0206,.5415;.9089,1.6362,1.334;.9205,1.8201,-.3014;1.1037,.2812,2.7335;3.1087,-.3787,.4413;2.814,.2108,-.2746;-1.6349,.4089,.4135;-.4707,1.4318,.4858;2.5846,-1.1773,.3172;-2.4013,.7577,.8842;1.7209,.918,2.3524;2.2923,.383,1.7451;-2.1305,.3488,-2.348;-2.6096,-.4735,-2.4926;-2.0275,.4045,-1.3792;1.8143,1.3913,-1.4221;2.1772,2.1297,-1.9244;1.3011,.8257,-2.0671;.44,-.175,-3.0174;-.5063,.0106,-2.8083;.6031,-1.0393,-2.6242;-1.2875,-.9563,.8393;-.1808,-1.3516,.0809;-.9503,-.9965,2.2041;-2.3612,-1.8233,.6187; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1160.6530 GEPOL Surface-area 856.1106 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02567703 812.46019122 -1670.48586826 -2807.55256100 1137.06669274 -0.07176117 -1710.71496565 852.68928861 2.00625830 51.000151692169 51.000151692169 102.000303384338 -54.238434818515 -4.637468700083 -58.875903518598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3463 -681.3188 -681.2730 -531.5620 -530.7123 -530.6137 -530.4518 -530.3825 -530.2603 -530.2267 -191.7810 -35.3133 -34.0319 -33.9641 -32.0474 -30.6981 -30.6339 -30.3932 -30.1653 -29.9712 -29.8449 -17.3053 -17.1375 -17.0414 -16.4804 -16.2746 -16.0935 -16.0252 -15.9443 -15.7145 -14.9660 -14.8401 -13.8374 -13.1956 -12.8939 -12.7454 -12.7158 -12.5131 -12.4270 -12.3679 -11.9713 -11.7750 -11.6818 -11.2390 -11.0587 -10.7008 -10.4615 -10.2127 -10.1825 -10.1171 -10.0983 2.8229 3.8958 4.1469 4.6816 5.2080 5.4875 6.5548 7.1287 7.4285 7.8046 8.0451 8.2626 8.6089 8.8660 9.6390 9.7036 10.1121 10.7915 12.2959 13.3128 13.6613 15.2100 21.0490 21.3967 22.9581 23.2167 23.5164 23.7430 24.0322 24.0959 24.7000 25.0132 25.7976 26.1630 26.4282 26.6158 26.9258 27.4093 27.6010 28.5123 28.6462 28.8563 29.3011 29.7981 29.9744 30.6254 30.8844 31.4331 31.7657 31.9660 32.0943 32.5552 32.8241 32.9828 33.1347 33.2303 33.5807 33.7411 33.8770 34.6673 35.0111 35.3067 36.1948 36.4614 36.7100 36.8440 37.2640 37.5290 37.9264 38.5770 39.5774 39.9734 40.5202 41.3659 45.4580 46.4425 46.5228 46.7477 46.8991 47.2278 47.7362 47.8842 47.9633 48.0148 48.0546 48.3033 48.3272 48.4873 48.5533 48.6963 48.7767 48.8935 48.9901 49.0570 49.2605 49.2892 49.6606 50.0230 50.7812 51.1543 52.1108 52.8005 52.9796 53.4629 53.7651 54.3005 55.8468 56.8805 62.1171 66.3728 66.6544 67.2335 67.5582 68.1312 68.5898 69.0730 69.6817 70.6489 72.4086 72.8725 73.2892 73.9491 74.4653 74.9476 76.0739 77.9921 78.5739 84.0294 87.7285 88.9006 89.2018 270.6236 687.6950 689.7152 692.4726 694.3557 695.3826 695.9622 698.3010 890.7343 891.3123 899.4551 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.900070 0.502810 0.510192 0.472080 -0.894633 0.466244 -0.779571 0.522258 0.463611 0.487576 -0.900533 0.472493 -0.905559 0.463860 0.479682 -0.899005 0.482946 0.485874 -0.910266 0.465152 0.461538 0.689252 -0.411979 -0.415437 -0.408516 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9001 0.4972 0.4898 0.5279 8.8946 0.5338 8.7796 0.4777 0.5364 0.5124 8.9005 0.5275 8.9056 0.5361 0.5203 8.8990 0.5171 0.5141 8.9103 0.5348 0.5385 4.3107 9.4120 9.4154 9.4085 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9001 0.5028 0.5102 0.4721 -0.8946 0.4662 -0.7796 0.5223 0.4636 0.4876 -0.9005 0.4725 -0.9056 0.4639 0.4797 -0.8990 0.4829 0.4859 -0.9103 0.4652 0.4615 0.6893 -0.4120 -0.4154 -0.4085 1.6952 0.7733 0.7646 0.7730 1.6594 0.7985 1.8851 0.7528 0.7738 0.7437 1.6740 0.8025 1.6491 0.7697 0.7884 1.7050 0.7528 0.7898 1.6434 0.8109 0.7743 3.6868 0.9828 0.9827 0.9883 1.6952 0.7733 0.7646 0.7730 1.6594 0.7985 1.8851 0.7528 0.7738 0.7437 1.6740 0.8025 1.6491 0.7697 0.7884 1.7050 0.7528 0.7898 1.6434 0.8109 0.7743 3.6868 0.9828 0.9827 0.9883 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5303 0.5403 0.5514 0.2442 0.2207 0.7458 0.6989 0.7651 0.1650 0.1977 0.7361 0.1127 0.7925 0.6372 0.7700 0.6709 0.1628 0.7497 0.5941 0.1923 0.6477 0.7676 0.9286 0.9242 0.9557 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010369062 -857.949661079501 11.27553 -10.64255 0.63298 11.90093 -10.37537 1.52557 -9.80795 8.55100 -1.25695 2.07556 5.27564 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3583,2.027,.5453;.9069,1.6397,1.3382;.9219,1.825,-.2966;1.1077,.2792,2.7365;3.1097,-.3786,.4397;2.8127,.2112,-.274;-1.6328,.4139,.4176;-.4712,1.4376,.486;2.585,-1.1757,.3146;-2.4013,.7599,.8864;1.7222,.9178,2.3544;2.2953,.385,1.7471;-2.1299,.3451,-2.3492;-2.6053,-.4812,-2.4829;-2.0277,.4109,-1.3808;1.8103,1.3863,-1.4203;2.174,2.1223,-1.925;1.2944,.82,-2.0633;.4393,-.176,-3.0178;-.5061,.0064,-2.8056;.6044,-1.0451,-2.6382;-1.2869,-.954,.8359;-.1782,-1.3444,.0781;-.9572,-1.0029,2.2018;-2.3587,-1.8219,.6045; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.5066470319 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 2.049e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3583,2.027,.5453;.9069,1.6397,1.3382;.9219,1.825,-.2966;1.1077,.2792,2.7365;3.1097,-.3786,.4397;2.8127,.2112,-.274;-1.6328,.4139,.4176;-.4712,1.4376,.486;2.585,-1.1757,.3146;-2.4013,.7599,.8864;1.7222,.9178,2.3544;2.2953,.385,1.7471;-2.1299,.3451,-2.3492;-2.6053,-.4812,-2.4829;-2.0277,.4109,-1.3808;1.8103,1.3863,-1.4203;2.174,2.1223,-1.925;1.2944,.82,-2.0633;.4393,-.176,-3.0178;-.5061,.0064,-2.8056;.6044,-1.0451,-2.6382;-1.2869,-.954,.8359;-.1782,-1.3444,.0781;-.9572,-1.0029,2.2018;-2.3587,-1.8219,.6045; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1774 GEPOL Volume 1160.6995 GEPOL Surface-area 856.6499 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02561888 812.50664703 -1670.53226592 -2807.65536561 1137.12309970 -0.07167511 -1710.71747791 852.69185902 2.00625520 51.000156190769 51.000156190769 102.000312381539 -54.238763192015 -4.637453988980 -58.876217180995 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3449 -681.3187 -681.2670 -531.5682 -530.7049 -530.6127 -530.4514 -530.3756 -530.2688 -530.2271 -191.7801 -35.3106 -34.0291 -33.9609 -32.0443 -30.6984 -30.6343 -30.3956 -30.1703 -29.9729 -29.8520 -17.2944 -17.1361 -17.0404 -16.4764 -16.2755 -16.0871 -16.0247 -15.9592 -15.7139 -14.9622 -14.8388 -13.8433 -13.1946 -12.8907 -12.7474 -12.7174 -12.5155 -12.4253 -12.3747 -11.9677 -11.7706 -11.6815 -11.2363 -11.0592 -10.6945 -10.4618 -10.2137 -10.1819 -10.1179 -10.1041 2.8264 3.8927 4.1457 4.6856 5.2104 5.4879 6.5512 7.1323 7.4328 7.7947 8.0452 8.2651 8.6198 8.8611 9.6374 9.6837 10.1178 10.7715 12.3002 13.3228 13.6500 15.2097 21.0503 21.4007 22.9584 23.2258 23.5084 23.7392 24.0309 24.0840 24.7004 25.0022 25.7917 26.1679 26.4295 26.6286 26.9310 27.4142 27.6073 28.5288 28.6495 28.8550 29.3068 29.8038 29.9899 30.6416 30.8927 31.4353 31.7763 31.9643 32.1072 32.5642 32.8231 32.9933 33.1295 33.2349 33.5692 33.7373 33.8719 34.6805 35.0115 35.3157 36.1272 36.4484 36.7097 36.8426 37.2523 37.5223 37.9426 38.5746 39.5497 39.9268 40.5213 41.3615 45.4526 46.4631 46.5066 46.7531 46.8956 47.2339 47.7299 47.8832 47.9578 48.0097 48.0542 48.3035 48.3261 48.4753 48.5558 48.6925 48.7747 48.8860 48.9944 49.0505 49.2599 49.2844 49.6275 50.0297 50.7766 51.1523 52.1340 52.7950 52.9895 53.4672 53.7875 54.2964 55.8294 56.8804 62.1207 66.3790 66.6627 67.2146 67.5410 68.1539 68.5893 69.0947 69.6977 70.6221 72.3883 72.9160 73.2709 73.8952 74.4510 74.9930 76.1526 77.9554 78.5275 84.0218 87.7198 88.9236 89.1770 270.6232 687.6904 689.7028 692.4910 694.3246 695.3513 696.0048 698.2739 890.7364 891.3151 899.4454 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899700 0.502870 0.510128 0.472149 -0.894943 0.466192 -0.779518 0.522207 0.463369 0.487570 -0.900287 0.472383 -0.904763 0.464019 0.479321 -0.899364 0.482681 0.486006 -0.910333 0.465463 0.461854 0.689002 -0.411882 -0.415136 -0.409289 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8997 0.4971 0.4899 0.5279 8.8949 0.5338 8.7795 0.4778 0.5366 0.5124 8.9003 0.5276 8.9048 0.5360 0.5207 8.8994 0.5173 0.5140 8.9103 0.5345 0.5381 4.3110 9.4119 9.4151 9.4093 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8997 0.5029 0.5101 0.4721 -0.8949 0.4662 -0.7795 0.5222 0.4634 0.4876 -0.9003 0.4724 -0.9048 0.4640 0.4793 -0.8994 0.4827 0.4860 -0.9103 0.4655 0.4619 0.6890 -0.4119 -0.4151 -0.4093 1.6961 0.7733 0.7647 0.7727 1.6590 0.7987 1.8849 0.7526 0.7740 0.7437 1.6742 0.8026 1.6502 0.7696 0.7886 1.7046 0.7530 0.7896 1.6435 0.8106 0.7739 3.6873 0.9829 0.9830 0.9873 1.6961 0.7733 0.7647 0.7727 1.6590 0.7987 1.8849 0.7526 0.7740 0.7437 1.6742 0.8026 1.6502 0.7696 0.7886 1.7046 0.7530 0.7896 1.6435 0.8106 0.7739 3.6873 0.9829 0.9830 0.9873 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5310 0.5409 0.5510 0.2434 0.2203 0.7462 0.6987 0.7654 0.1646 0.1980 0.7361 0.1119 0.7927 0.6378 0.7698 0.6721 0.1630 0.7499 0.5933 0.1929 0.6473 0.7676 0.9288 0.9253 0.9545 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010368515 -857.949681715786 11.27794 -10.64888 0.62906 11.88735 -10.36468 1.52267 -9.76123 8.51206 -1.24917 2.06752 5.25522 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3594,2.0355,.5526;.9124,1.6484,1.3414;.9141,1.8249,-.2927;1.1103,.2809,2.7427;3.1109,-.3775,.4371;2.8094,.2128,-.2745;-1.6283,.4231,.4237;-.4726,1.4463,.5015;2.5856,-1.1743,.312;-2.4008,.7645,.8892;1.7247,.9182,2.3587;2.2951,.385,1.7502;-2.1311,.339,-2.3499;-2.5991,-.4944,-2.467;-2.0275,.4189,-1.3831;1.8032,1.379,-1.4169;2.1689,2.1118,-1.9246;1.2924,.8064,-2.0599;.438,-.1752,-3.0202;-.5076,.0012,-2.8042;.606,-1.0552,-2.6665;-1.2845,-.9494,.8298;-.1703,-1.3318,.0765;-.9691,-1.0129,2.1982;-2.3531,-1.8176,.5785; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.6167296815 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 2.052e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.038 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3594,2.0355,.5526;.9124,1.6484,1.3414;.9141,1.8249,-.2927;1.1103,.2809,2.7427;3.1109,-.3775,.4371;2.8094,.2128,-.2745;-1.6283,.4231,.4237;-.4726,1.4463,.5015;2.5856,-1.1743,.312;-2.4008,.7645,.8892;1.7247,.9182,2.3587;2.2951,.385,1.7502;-2.1311,.339,-2.3499;-2.5991,-.4944,-2.467;-2.0275,.4189,-1.3831;1.8032,1.379,-1.4169;2.1689,2.1118,-1.9246;1.2924,.8064,-2.0599;.438,-.1752,-3.0202;-.5076,.0012,-2.8042;.606,-1.0552,-2.6665;-1.2845,-.9494,.8298;-.1703,-1.3318,.0765;-.9691,-1.0129,2.1982;-2.3531,-1.8176,.5785; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1773 GEPOL Volume 1160.5931 GEPOL Surface-area 857.3712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02553008 812.61672968 -1670.64225976 -2807.90013638 1137.25787662 -0.07155419 -1710.71432517 852.68879509 2.00625871 51.000162741245 51.000162741245 102.000325482491 -54.238246633073 -4.637364749023 -58.875611382095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3461 -681.3190 -681.2590 -531.5735 -530.6950 -530.6120 -530.4558 -530.3706 -530.2811 -530.2366 -191.7824 -35.3063 -34.0271 -33.9540 -32.0457 -30.6937 -30.6305 -30.3991 -30.1679 -29.9717 -29.8562 -17.2843 -17.1344 -17.0425 -16.4685 -16.2738 -16.0806 -16.0150 -15.9677 -15.7129 -14.9571 -14.8373 -13.8514 -13.1921 -12.8842 -12.7498 -12.7193 -12.5194 -12.4230 -12.3833 -11.9588 -11.7644 -11.6816 -11.2330 -11.0588 -10.6869 -10.4599 -10.2147 -10.1816 -10.1200 -10.1125 2.8291 3.8853 4.1391 4.6884 5.2087 5.4715 6.5515 7.1397 7.4315 7.7788 8.0377 8.2701 8.6315 8.8572 9.6257 9.6675 10.1293 10.7573 12.2999 13.3289 13.6341 15.2054 21.0523 21.3900 22.9536 23.2532 23.5137 23.7301 24.0214 24.0674 24.7103 24.9799 25.7778 26.1686 26.4252 26.6272 26.9279 27.4166 27.6157 28.5373 28.6480 28.8386 29.3245 29.8077 30.0005 30.6518 30.9172 31.4332 31.7800 31.9591 32.1280 32.5711 32.8288 33.0047 33.1505 33.2356 33.5511 33.7510 33.8639 34.6920 35.0278 35.3323 35.9972 36.4433 36.6949 36.8327 37.2357 37.5110 37.9610 38.5370 39.5077 39.8977 40.5092 41.3518 45.4441 46.4467 46.5054 46.7755 46.8767 47.2401 47.7215 47.8851 47.9544 48.0073 48.0605 48.3102 48.3291 48.4643 48.5553 48.6905 48.7745 48.8825 48.9956 49.0336 49.2460 49.2790 49.5874 50.0290 50.7882 51.1568 52.1642 52.7904 53.0108 53.4554 53.8185 54.3069 55.8077 56.8697 62.1133 66.3767 66.6724 67.1645 67.5059 68.1652 68.5827 69.0924 69.7005 70.6015 72.3911 72.9247 73.2557 73.8280 74.4184 74.9747 76.2934 77.9410 78.4618 84.0097 87.7002 88.9412 89.1437 270.6073 687.6699 689.6835 692.5102 694.2862 695.3242 696.0416 698.2586 890.7392 891.3193 899.4339 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899068 0.502742 0.509947 0.472262 -0.895672 0.466106 -0.779749 0.522252 0.462998 0.487673 -0.899919 0.472167 -0.903548 0.464241 0.478926 -0.899882 0.482342 0.486357 -0.910446 0.465850 0.462453 0.689084 -0.411721 -0.414901 -0.410493 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8991 0.4973 0.4901 0.5277 8.8957 0.5339 8.7797 0.4777 0.5370 0.5123 8.8999 0.5278 8.9035 0.5358 0.5211 8.8999 0.5177 0.5136 8.9104 0.5341 0.5375 4.3109 9.4117 9.4149 9.4105 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8991 0.5027 0.5099 0.4723 -0.8957 0.4661 -0.7797 0.5223 0.4630 0.4877 -0.8999 0.4722 -0.9035 0.4642 0.4789 -0.8999 0.4823 0.4864 -0.9104 0.4659 0.4625 0.6891 -0.4117 -0.4149 -0.4105 1.6973 0.7735 0.7649 0.7722 1.6578 0.7990 1.8845 0.7523 0.7744 0.7437 1.6743 0.8028 1.6520 0.7694 0.7887 1.7042 0.7533 0.7892 1.6435 0.8102 0.7732 3.6876 0.9833 0.9833 0.9855 1.6973 0.7735 0.7649 0.7722 1.6578 0.7990 1.8845 0.7523 0.7744 0.7437 1.6743 0.8028 1.6520 0.7694 0.7887 1.7042 0.7533 0.7892 1.6435 0.8102 0.7732 3.6876 0.9833 0.9833 0.9855 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5325 0.5420 0.5497 0.2422 0.2195 0.7468 0.6979 0.7656 0.1639 0.1992 0.7360 0.1106 0.7924 0.6386 0.7696 0.6737 0.1631 0.7502 0.5919 0.1937 0.6466 0.7674 0.9293 0.9267 0.9526 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010368460 -857.949686013912 11.26864 -10.65112 0.61752 11.84705 -10.34385 1.50320 -9.68694 8.44585 -1.24109 2.04481 5.19749 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3594,2.0355,.5526;.9124,1.6484,1.3414;.9141,1.8249,-.2927;1.1103,.2809,2.7427;3.1109,-.3775,.4371;2.8094,.2128,-.2745;-1.6283,.4231,.4237;-.4726,1.4463,.5015;2.5856,-1.1743,.312;-2.4008,.7645,.8892;1.7247,.9182,2.3587;2.2951,.385,1.7502;-2.1311,.339,-2.3499;-2.5991,-.4944,-2.467;-2.0275,.4189,-1.3831;1.8032,1.379,-1.4169;2.1689,2.1118,-1.9246;1.2924,.8064,-2.0599;.438,-.1752,-3.0202;-.5076,.0012,-2.8042;.606,-1.0552,-2.6665;-1.2845,-.9494,.8298;-.1703,-1.3318,.0765;-.9691,-1.0129,2.1982;-2.3531,-1.8176,.5785; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.6167296815 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 2.052e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3594,2.0355,.5526;.9124,1.6484,1.3414;.9141,1.8249,-.2927;1.1103,.2809,2.7427;3.1109,-.3775,.4371;2.8094,.2128,-.2745;-1.6283,.4231,.4237;-.4726,1.4463,.5015;2.5856,-1.1743,.312;-2.4008,.7645,.8892;1.7247,.9182,2.3587;2.2951,.385,1.7502;-2.1311,.339,-2.3499;-2.5991,-.4944,-2.467;-2.0275,.4189,-1.3831;1.8032,1.379,-1.4169;2.1689,2.1118,-1.9246;1.2924,.8064,-2.0599;.438,-.1752,-3.0202;-.5076,.0012,-2.8042;.606,-1.0552,-2.6665;-1.2845,-.9494,.8298;-.1703,-1.3318,.0765;-.9691,-1.0129,2.1982;-2.3531,-1.8176,.5785; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1773 GEPOL Volume 1160.5931 GEPOL Surface-area 857.3712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02551399 812.61672968 -1670.64224367 -2807.89919913 1137.25695546 -0.07155438 -1710.71318214 852.68766814 2.00626002 51.000162742754 51.000162742754 102.000325485508 -54.238216814659 -4.637364079880 -58.875580894539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3477 -681.3151 -681.2536 -531.5681 -530.6892 -530.6156 -530.4563 -530.3692 -530.2847 -530.2396 -191.7824 -35.3054 -34.0270 -33.9522 -32.0442 -30.6928 -30.6310 -30.3998 -30.1680 -29.9716 -29.8570 -17.2832 -17.1341 -17.0414 -16.4671 -16.2745 -16.0814 -16.0147 -15.9684 -15.7125 -14.9560 -14.8370 -13.8504 -13.1917 -12.8845 -12.7492 -12.7190 -12.5190 -12.4227 -12.3834 -11.9583 -11.7634 -11.6816 -11.2319 -11.0582 -10.6854 -10.4600 -10.2149 -10.1814 -10.1202 -10.1138 2.8291 3.8852 4.1391 4.6887 5.2086 5.4713 6.5519 7.1399 7.4317 7.7786 8.0378 8.2701 8.6314 8.8573 9.6260 9.6678 10.1300 10.7574 12.2999 13.3291 13.6345 15.2056 21.0526 21.3903 22.9539 23.2531 23.5141 23.7300 24.0214 24.0678 24.7103 24.9798 25.7777 26.1680 26.4253 26.6272 26.9278 27.4164 27.6159 28.5371 28.6477 28.8387 29.3246 29.8084 30.0006 30.6522 30.9171 31.4331 31.7800 31.9591 32.1280 32.5713 32.8292 33.0056 33.1507 33.2361 33.5517 33.7515 33.8644 34.6921 35.0282 35.3331 35.9969 36.4438 36.6955 36.8329 37.2359 37.5112 37.9613 38.5374 39.5079 39.8980 40.5094 41.3521 45.4447 46.4473 46.5061 46.7763 46.8775 47.2401 47.7211 47.8850 47.9544 48.0070 48.0616 48.3103 48.3292 48.4641 48.5547 48.6898 48.7743 48.8826 48.9954 49.0334 49.2459 49.2796 49.5878 50.0289 50.7880 51.1575 52.1644 52.7903 53.0109 53.4558 53.8192 54.3069 55.8079 56.8699 62.1134 66.3768 66.6726 67.1643 67.5059 68.1650 68.5823 69.0918 69.7016 70.6018 72.3916 72.9249 73.2556 73.8274 74.4181 74.9741 76.2942 77.9418 78.4628 84.0097 87.7009 88.9413 89.1443 270.6073 687.6704 689.6816 692.5117 694.2852 695.3227 696.0422 698.2620 890.7399 891.3233 899.4358 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898997 0.502732 0.509913 0.472279 -0.895655 0.466092 -0.779762 0.522231 0.462983 0.487680 -0.899971 0.472178 -0.903585 0.464250 0.478951 -0.899807 0.482308 0.486340 -0.910485 0.465868 0.462479 0.689035 -0.411738 -0.414867 -0.410451 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8990 0.4973 0.4901 0.5277 8.8957 0.5339 8.7798 0.4778 0.5370 0.5123 8.9000 0.5278 8.9036 0.5357 0.5210 8.8998 0.5177 0.5137 8.9105 0.5341 0.5375 4.3110 9.4117 9.4149 9.4105 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8990 0.5027 0.5099 0.4723 -0.8957 0.4661 -0.7798 0.5222 0.4630 0.4877 -0.9000 0.4722 -0.9036 0.4643 0.4790 -0.8998 0.4823 0.4863 -0.9105 0.4659 0.4625 0.6890 -0.4117 -0.4149 -0.4105 1.6974 0.7735 0.7649 0.7721 1.6579 0.7990 1.8845 0.7523 0.7744 0.7437 1.6743 0.8028 1.6519 0.7694 0.7887 1.7042 0.7533 0.7892 1.6435 0.8102 0.7732 3.6877 0.9832 0.9834 0.9856 1.6974 0.7735 0.7649 0.7721 1.6579 0.7990 1.8845 0.7523 0.7744 0.7437 1.6743 0.8028 1.6519 0.7694 0.7887 1.7042 0.7533 0.7892 1.6435 0.8102 0.7732 3.6877 0.9832 0.9834 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5326 0.5420 0.5497 0.2421 0.2195 0.7468 0.6979 0.7657 0.1639 0.1992 0.7360 0.1106 0.7924 0.6386 0.7696 0.6737 0.1631 0.7502 0.5919 0.1937 0.6465 0.7674 0.9293 0.9268 0.9526 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010368460 -857.949669925641 11.26864 -10.65135 0.61729 11.84705 -10.34381 1.50323 -9.68694 8.44592 -1.24102 2.04472 5.19727