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:.4103,1.9963,1.1245;1.0412,1.2501,1.4521;.7477,2.3553,.2116;2.2531,-.2952,1.0738;1.2935,.5346,-2.4132;.3636,.2542,-2.3407;-1.9143,1.0349,.7694;-.5202,1.593,.9759;1.7686,-.0235,-1.7569;-2.361,1.0574,1.6267;1.9659,.1443,1.9109;1.4096,-.5108,2.357;.5459,-2.9004,-.3031;.1963,-2.9847,-1.2102;-.1487,-2.3875,.1633;1.2192,2.8534,-1.0983;1.267,2.0302,-1.6509;.5073,3.3764,-1.4849;2.4737,-1.0252,-.4516;3.3321,-1.4375,-.6366;1.8203,-1.7636,-.41;-2.0762,-.2587,.1258;-1.3816,-1.2819,.8319;-3.418,-.6308,.0534;-1.5271,-.1651,-1.163; 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 801.3120366919 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.021e-02 Time for diagonalization 0.012 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:.4103,1.9963,1.1245;1.0412,1.2501,1.4521;.7477,2.3553,.2116;2.2531,-.2952,1.0738;1.2935,.5346,-2.4132;.3636,.2542,-2.3407;-1.9143,1.0349,.7694;-.5202,1.593,.9759;1.7686,-.0235,-1.7569;-2.361,1.0574,1.6267;1.9659,.1443,1.9109;1.4096,-.5108,2.357;.5459,-2.9004,-.3031;.1963,-2.9847,-1.2102;-.1487,-2.3875,.1633;1.2192,2.8534,-1.0983;1.267,2.0302,-1.6509;.5073,3.3764,-1.4849;2.4737,-1.0252,-.4516;3.3321,-1.4375,-.6366;1.8203,-1.7636,-.41;-2.0762,-.2587,.1258;-1.3816,-1.2819,.8319;-3.418,-.6308,.0534;-1.5271,-.1651,-1.163; 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 1750 GEPOL Volume 1148.4738 GEPOL Surface-area 844.2547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02669953 801.31203669 -1659.33873622 -2785.80898112 1126.47024490 -0.07345059 -1710.63984446 852.61314493 2.00634937 51.000018433645 51.000018433645 102.000036867290 -54.230067856861 -4.636448084939 -58.866515941800 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 -681.6154 -681.4546 -681.3468 -531.4006 -530.5654 -530.5548 -530.5217 -530.4438 -530.2650 -530.2539 -191.8751 -35.4431 -34.1664 -34.1050 -31.8562 -30.6987 -30.5585 -30.2847 -30.0779 -29.9277 -29.8534 -17.3500 -17.1445 -17.0698 -16.3791 -16.2521 -16.1746 -16.1550 -15.9116 -15.6805 -15.0360 -14.8635 -13.5365 -13.3533 -13.0412 -12.9082 -12.6326 -12.4802 -12.4497 -12.2468 -11.9712 -11.8606 -11.7820 -11.3676 -11.0932 -10.5633 -10.4259 -10.3061 -10.2300 -10.1120 -10.0670 2.7892 4.0988 4.2682 4.5138 4.9476 5.4026 6.6767 6.8756 7.2042 7.6407 8.0398 8.3757 8.6387 9.1265 9.4279 9.8565 10.2855 10.5387 12.5389 12.8481 13.8091 14.9881 20.8590 21.8585 22.6826 22.9309 23.2832 23.8082 23.9901 24.4285 24.7551 24.8803 25.5058 25.9137 26.0823 26.5069 26.9494 27.2759 27.6717 27.9099 28.2345 28.6731 29.2043 29.8888 30.4863 30.7419 31.1372 31.3723 31.5947 31.8615 32.1187 32.2346 32.5747 32.6839 32.8368 33.2405 33.2669 33.7741 33.8889 34.3887 34.6505 35.0900 35.4298 35.7825 36.0162 36.9879 37.1702 37.6326 38.0415 38.7507 39.5484 41.0379 41.4880 42.6404 44.9435 46.3981 46.4108 46.8201 46.9582 47.6004 47.8234 47.9113 47.9932 48.0641 48.1853 48.2650 48.3592 48.4117 48.5427 48.6101 48.6831 48.8376 49.1403 49.2466 49.3057 49.4574 49.7499 50.1317 51.0912 51.2722 51.7632 52.0959 52.7071 53.1521 53.6390 53.9875 54.5199 56.3636 62.5131 65.4535 67.1174 67.4101 67.7184 67.8997 68.2284 69.1060 69.2619 70.6938 72.7212 73.5987 73.9834 74.2614 74.7839 75.2187 75.5294 78.5496 79.1635 83.4517 87.0754 88.7888 89.2338 270.7203 688.2241 689.7476 692.6379 694.1416 695.4221 695.7665 698.5358 890.0382 890.9060 898.3737 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 -0.914524 0.505588 0.504156 0.479208 -0.913076 0.455930 -0.765288 0.525212 0.465921 0.483456 -0.901383 0.472773 -0.898397 0.466959 0.474391 -0.904717 0.475270 0.474297 -0.892591 0.476527 0.477276 0.692177 -0.423259 -0.403632 -0.412276 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 8.9145 0.4944 0.4958 0.5208 8.9131 0.5441 8.7653 0.4748 0.5341 0.5165 8.9014 0.5272 8.8984 0.5330 0.5256 8.9047 0.5247 0.5257 8.8926 0.5235 0.5227 4.3078 9.4233 9.4036 9.4123 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 -0.9145 0.5056 0.5042 0.4792 -0.9131 0.4559 -0.7653 0.5252 0.4659 0.4835 -0.9014 0.4728 -0.8984 0.4670 0.4744 -0.9047 0.4753 0.4743 -0.8926 0.4765 0.4773 0.6922 -0.4233 -0.4036 -0.4123 1.6666 0.7726 0.7732 0.7942 1.6385 0.7926 1.8788 0.7491 0.8050 0.7460 1.6705 0.7625 1.6559 0.7668 0.7916 1.6644 0.8009 0.7602 1.7088 0.7586 0.7954 3.6707 0.9851 0.9928 0.9830 1.6666 0.7726 0.7732 0.7942 1.6385 0.7926 1.8788 0.7491 0.8050 0.7460 1.6705 0.7625 1.6559 0.7668 0.7916 1.6644 0.8009 0.7602 1.7088 0.7586 0.7954 3.6707 0.9851 0.9928 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5368 0.5249 0.5337 0.2346 0.2462 0.6399 0.1525 0.7517 0.6716 0.1768 0.2084 0.7373 0.8955 0.1331 0.7600 0.7674 0.6874 0.1650 0.6232 0.7600 0.7565 0.6260 0.8417 0.9619 0.9076 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009796446 -857.950309979468 20.22466 -18.09421 2.13045 4.39457 -4.49576 -0.10119 -0.72593 1.05555 0.32962 2.15818 5.48564 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:.4107,2.0001,1.1288;1.0403,1.2513,1.4494;.7439,2.3586,.2139;2.2384,-.302,1.0699;1.2897,.5307,-2.4121;.3691,.2558,-2.3223;-1.9126,1.0361,.7746;-.5204,1.5964,.9877;1.7692,-.0302,-1.7666;-2.363,1.0639,1.627;1.961,.148,1.9041;1.4031,-.4968,2.3553;.5472,-2.9048,-.3068;.213,-2.9908,-1.2078;-.1433,-2.3888,.144;1.2189,2.8461,-1.0972;1.2612,2.0219,-1.6496;.509,3.3724,-1.4826;2.4648,-1.0258,-.4574;3.3215,-1.4326,-.631;1.813,-1.768,-.4241;-2.0667,-.2565,.1281;-1.3785,-1.2753,.8478;-3.4081,-.6291,.041;-1.5128,-.1657,-1.1572; 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 802.3228145257 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 2.023e-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 0.020 sec Total time needed 0.032 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:.4107,2.0001,1.1288;1.0403,1.2513,1.4494;.7439,2.3586,.2139;2.2384,-.302,1.0699;1.2897,.5307,-2.4121;.3691,.2558,-2.3223;-1.9126,1.0361,.7746;-.5204,1.5964,.9877;1.7692,-.0302,-1.7666;-2.363,1.0639,1.627;1.961,.148,1.9041;1.4031,-.4968,2.3553;.5472,-2.9048,-.3068;.213,-2.9908,-1.2078;-.1433,-2.3888,.144;1.2189,2.8461,-1.0972;1.2612,2.0219,-1.6496;.509,3.3724,-1.4826;2.4648,-1.0258,-.4574;3.3215,-1.4326,-.631;1.813,-1.768,-.4241;-2.0667,-.2565,.1281;-1.3785,-1.2753,.8478;-3.4081,-.6291,.041;-1.5128,-.1657,-1.1572; 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 1747 GEPOL Volume 1146.6258 GEPOL Surface-area 842.6787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02730489 802.32281453 -1660.35011942 -2787.76421146 1127.41409204 -0.07355432 -1710.73074538 852.70344048 2.00624351 51.000019787504 51.000019787504 102.000039575007 -54.241860178242 -4.637468542882 -58.879328721123 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 -681.5965 -681.4750 -681.3271 -531.3889 -530.5529 -530.5513 -530.5183 -530.4378 -530.2485 -530.2376 -191.8670 -35.4357 -34.1709 -34.0881 -31.8620 -30.7480 -30.5834 -30.3654 -30.1406 -29.9427 -29.9146 -17.3503 -17.1472 -17.0783 -16.4073 -16.2585 -16.2213 -16.1816 -15.9684 -15.7242 -15.0394 -14.8833 -13.5381 -13.3760 -13.0357 -12.9075 -12.6427 -12.4994 -12.4602 -12.2824 -11.9665 -11.8821 -11.7935 -11.3646 -11.0767 -10.5620 -10.4320 -10.3106 -10.2694 -10.1077 -10.0834 2.8229 4.1276 4.3102 4.5603 4.9952 5.4692 6.7192 6.9166 7.2375 7.6572 8.0706 8.4127 8.6870 9.1770 9.4455 9.9068 10.3273 10.5271 12.5953 12.8536 13.8238 15.0120 20.8368 21.8444 22.6965 22.9432 23.2915 23.8213 24.0076 24.4480 24.7751 24.9052 25.5383 25.9414 26.1404 26.5709 26.9982 27.3341 27.7244 27.9179 28.2353 28.7178 29.2060 29.9030 30.5065 30.7759 31.2048 31.3864 31.6557 31.8927 32.1255 32.2629 32.6186 32.6762 32.8500 33.2882 33.2958 33.7866 33.9180 34.4126 34.6737 35.1147 35.4605 35.7914 36.0269 36.9887 37.1928 37.6067 38.0325 38.7747 39.5619 41.1070 41.5911 42.6959 45.0014 46.3185 46.4661 46.8365 46.9701 47.5965 47.7910 47.9164 47.9705 48.0312 48.1713 48.2637 48.3649 48.3907 48.5279 48.5473 48.6458 48.8426 49.1335 49.2226 49.2891 49.4549 49.7607 50.1130 51.0947 51.3129 51.7778 52.0955 52.7062 53.1504 53.6688 54.0169 54.4898 56.3721 62.5317 65.5385 67.1466 67.4996 67.8190 68.1362 68.4200 69.1870 69.4872 70.7453 72.8667 73.7355 74.0480 74.4221 74.8388 75.3360 75.6466 78.7003 79.2193 83.4932 87.1511 88.8660 89.1502 270.7247 688.3215 689.8104 692.7178 694.1911 695.4882 695.8213 698.5762 890.0040 890.9382 898.4079 -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 -0.914755 0.505668 0.504132 0.479322 -0.913692 0.455983 -0.765491 0.524825 0.466295 0.483547 -0.901394 0.472803 -0.897850 0.467693 0.474702 -0.904888 0.475380 0.474238 -0.892915 0.476224 0.477715 0.691820 -0.424234 -0.404345 -0.410782 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 8.9148 0.4943 0.4959 0.5207 8.9137 0.5440 8.7655 0.4752 0.5337 0.5165 8.9014 0.5272 8.8979 0.5323 0.5253 8.9049 0.5246 0.5258 8.8929 0.5238 0.5223 4.3082 9.4242 9.4043 9.4108 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 -0.9148 0.5057 0.5041 0.4793 -0.9137 0.4560 -0.7655 0.5248 0.4663 0.4835 -0.9014 0.4728 -0.8979 0.4677 0.4747 -0.9049 0.4754 0.4742 -0.8929 0.4762 0.4777 0.6918 -0.4242 -0.4043 -0.4108 1.6660 0.7723 0.7732 0.7942 1.6383 0.7930 1.8784 0.7496 0.8050 0.7460 1.6705 0.7623 1.6569 0.7659 0.7917 1.6642 0.8008 0.7602 1.7087 0.7587 0.7947 3.6715 0.9837 0.9917 0.9856 1.6660 0.7723 0.7732 0.7942 1.6383 0.7930 1.8784 0.7496 0.8050 0.7460 1.6705 0.7623 1.6569 0.7659 0.7917 1.6642 0.8008 0.7602 1.7087 0.7587 0.7947 3.6715 0.9837 0.9917 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 0.5362 0.5246 0.5341 0.2351 0.2466 0.6397 0.1528 0.7509 0.6719 0.1773 0.2087 0.7371 0.8952 0.1333 0.7600 0.7670 0.6892 0.1654 0.6225 0.7600 0.7568 0.6250 0.8422 0.9611 0.9085 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009821554 -857.950986276223 20.15352 -18.02103 2.13249 4.38097 -4.48718 -0.10621 -0.74917 1.07181 0.32264 2.15937 5.48868 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:.4101,2.0081,1.1333;1.036,1.2549,1.4521;.7462,2.3606,.2169;2.225,-.2994,1.0616;1.2826,.527,-2.4115;.3657,.254,-2.3052;-1.9124,1.0402,.7813;-.5215,1.6058,.9931;1.7696,-.0327,-1.7722;-2.366,1.0715,1.6309;1.9538,.1514,1.8975;1.3951,-.4903,2.3501;.5534,-2.9135,-.3161;.2284,-3.0027,-1.2166;-.1356,-2.3971,.1287;1.2172,2.8408,-1.0964;1.2627,2.0143,-1.6462;.5063,3.3641,-1.4837;2.455,-1.0286,-.4627;3.3142,-1.4306,-.6259;1.8078,-1.7756,-.425;-2.0579,-.2518,.1322;-1.3734,-1.2671,.8601;-3.3985,-.6276,.0284;-1.4953,-.1605,-1.1478; 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 803.0568783644 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 2.025e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 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:.4101,2.0081,1.1333;1.036,1.2549,1.4521;.7462,2.3606,.2169;2.225,-.2994,1.0616;1.2826,.527,-2.4115;.3657,.254,-2.3052;-1.9124,1.0402,.7813;-.5215,1.6058,.9931;1.7696,-.0327,-1.7722;-2.366,1.0715,1.6309;1.9538,.1514,1.8975;1.3951,-.4903,2.3501;.5534,-2.9135,-.3161;.2284,-3.0027,-1.2166;-.1356,-2.3971,.1287;1.2172,2.8408,-1.0964;1.2627,2.0143,-1.6462;.5063,3.3641,-1.4837;2.455,-1.0286,-.4627;3.3142,-1.4306,-.6259;1.8078,-1.7756,-.425;-2.0579,-.2518,.1322;-1.3734,-1.2671,.8601;-3.3985,-.6276,.0284;-1.4953,-.1605,-1.1478; 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 1748 GEPOL Volume 1145.5123 GEPOL Surface-area 841.3873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02748397 803.05687836 -1661.08436233 -2789.20841148 1128.12404915 -0.07350604 -1710.75029129 852.72280733 2.00622087 51.000021101636 51.000021101636 102.000042203271 -54.244903989075 -4.637833303980 -58.882737293055 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 -681.5857 -681.4804 -681.3165 -531.3804 -530.5506 -530.5406 -530.5165 -530.4252 -530.2349 -530.2141 -191.8608 -35.4293 -34.1709 -34.0730 -31.8614 -30.7661 -30.5893 -30.3986 -30.1524 -29.9433 -29.9216 -17.3457 -17.1354 -17.0828 -16.4155 -16.2622 -16.2398 -16.1880 -15.9812 -15.7417 -15.0408 -14.8891 -13.5393 -13.3855 -13.0271 -12.8965 -12.6433 -12.5068 -12.4662 -12.2964 -11.9592 -11.8861 -11.7907 -11.3602 -11.0647 -10.5581 -10.4342 -10.3121 -10.2771 -10.1014 -10.0781 2.8348 4.1346 4.3274 4.5752 5.0107 5.5010 6.7160 6.9268 7.2588 7.6559 8.0870 8.4373 8.7100 9.2066 9.4735 9.9231 10.3462 10.5242 12.6328 12.8605 13.8144 15.0290 20.8210 21.8234 22.7051 22.9601 23.3041 23.8224 24.0106 24.4567 24.7760 24.9166 25.5585 25.9551 26.1663 26.5952 27.0079 27.3757 27.7498 27.9178 28.2262 28.7327 29.2117 29.9127 30.5250 30.8034 31.2573 31.3949 31.6909 31.9191 32.1396 32.2748 32.6201 32.6594 32.8605 33.2941 33.3124 33.7787 33.9542 34.4145 34.6935 35.1272 35.4851 35.8012 36.0361 36.9658 37.2107 37.5917 38.0094 38.7610 39.5801 41.1407 41.6922 42.7408 45.0214 46.2851 46.5141 46.8456 46.9874 47.6024 47.7858 47.9228 47.9642 48.0247 48.1691 48.2652 48.3745 48.3898 48.5094 48.5345 48.6436 48.8534 49.1344 49.2064 49.2857 49.4587 49.7794 50.0879 51.1039 51.3330 51.8112 52.0943 52.7133 53.1531 53.6658 54.0359 54.4607 56.4036 62.5570 65.5733 67.1379 67.4675 67.8210 68.1562 68.4706 69.1898 69.5775 70.7740 72.9450 73.8179 74.0950 74.5048 74.8702 75.3166 75.6570 78.7850 79.2652 83.5100 87.1882 88.9201 89.0972 270.7276 688.3616 689.8444 692.7347 694.2273 695.5449 695.8622 698.6070 889.9885 890.9480 898.4299 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 -0.914970 0.505696 0.504085 0.479411 -0.914082 0.455797 -0.765581 0.524481 0.466374 0.483528 -0.901333 0.472900 -0.896058 0.468277 0.474649 -0.905169 0.475364 0.474234 -0.893422 0.476014 0.477981 0.691622 -0.424792 -0.405482 -0.409523 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 8.9150 0.4943 0.4959 0.5206 8.9141 0.5442 8.7656 0.4755 0.5336 0.5165 8.9013 0.5271 8.8961 0.5317 0.5254 8.9052 0.5246 0.5258 8.8934 0.5240 0.5220 4.3084 9.4248 9.4055 9.4095 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 -0.9150 0.5057 0.5041 0.4794 -0.9141 0.4558 -0.7656 0.5245 0.4664 0.4835 -0.9013 0.4729 -0.8961 0.4683 0.4746 -0.9052 0.4754 0.4742 -0.8934 0.4760 0.4780 0.6916 -0.4248 -0.4055 -0.4095 1.6659 0.7720 0.7730 0.7942 1.6384 0.7939 1.8780 0.7500 0.8050 0.7460 1.6706 0.7623 1.6593 0.7654 0.7915 1.6637 0.8009 0.7602 1.7083 0.7588 0.7944 3.6719 0.9825 0.9902 0.9876 1.6659 0.7720 0.7730 0.7942 1.6384 0.7939 1.8780 0.7500 0.8050 0.7460 1.6706 0.7623 1.6593 0.7654 0.7915 1.6637 0.8009 0.7602 1.7083 0.7588 0.7944 3.6719 0.9825 0.9902 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5354 0.5244 0.5347 0.2357 0.2467 0.6392 0.1533 0.7497 0.6719 0.1783 0.2085 0.7371 0.8951 0.1336 0.7598 0.7665 0.6914 0.1668 0.6217 0.7599 0.7569 0.6235 0.8439 0.9597 0.9084 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009842065 -857.951140651780 20.07858 -17.93955 2.13904 4.33818 -4.46642 -0.12824 -0.76883 1.09893 0.33010 2.16815 5.51100 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:.4088,2.0206,1.1389;1.0358,1.2644,1.4521;.7416,2.3687,.2189;2.209,-.2993,1.0533;1.2753,.521,-2.4094;.3592,.2523,-2.2854;-1.9133,1.0473,.7895;-.523,1.6175,1.0035;1.7692,-.0394,-1.7762;-2.3694,1.0802,1.6373;1.9422,.1539,1.8894;1.3813,-.4841,2.3444;.565,-2.927,-.3262;.2504,-3.0233,-1.2294;-.1276,-2.4125,.1119;1.2171,2.833,-1.0961;1.2578,2.004,-1.6435;.5083,3.3582,-1.4844;2.4471,-1.0325,-.4659;3.3109,-1.429,-.6174;1.8029,-1.7839,-.4368;-2.0486,-.2442,.1375;-1.3668,-1.2568,.8702;-3.3882,-.6244,.0176;-1.4764,-.1499,-1.1371; 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 803.6541366922 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 2.033e-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 0.105 sec Total time needed 0.118 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:.4088,2.0206,1.1389;1.0358,1.2644,1.4521;.7416,2.3687,.2189;2.209,-.2993,1.0533;1.2753,.521,-2.4094;.3592,.2523,-2.2854;-1.9133,1.0473,.7895;-.523,1.6175,1.0035;1.7692,-.0394,-1.7762;-2.3694,1.0802,1.6373;1.9422,.1539,1.8894;1.3813,-.4841,2.3444;.565,-2.927,-.3262;.2504,-3.0233,-1.2294;-.1276,-2.4125,.1119;1.2171,2.833,-1.0961;1.2578,2.004,-1.6435;.5083,3.3582,-1.4844;2.4471,-1.0325,-.4659;3.3109,-1.429,-.6174;1.8029,-1.7839,-.4368;-2.0486,-.2442,.1375;-1.3668,-1.2568,.8702;-3.3882,-.6244,.0176;-1.4764,-.1499,-1.1371; 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 1746 GEPOL Volume 1144.9819 GEPOL Surface-area 840.7567 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02762472 803.65413669 -1661.68176141 -2790.42138372 1128.73962231 -0.07351448 -1710.75624173 852.72861701 2.00621418 51.000025250496 51.000025250496 102.000050500992 -54.245503919219 -4.637991524273 -58.883495443492 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 -681.5695 -681.4874 -681.3039 -531.3730 -530.5530 -530.5383 -530.5161 -530.4570 -530.2278 -530.2153 -191.8547 -35.4222 -34.1684 -34.0562 -31.8543 -30.7760 -30.5923 -30.4182 -30.1533 -29.9390 -29.9179 -17.3391 -17.1175 -17.0816 -16.4147 -16.2641 -16.2491 -16.1942 -15.9817 -15.7514 -15.0394 -14.8914 -13.5426 -13.3907 -13.0169 -12.8835 -12.6400 -12.5112 -12.4705 -12.3125 -11.9504 -11.8880 -11.7873 -11.3542 -11.0532 -10.5515 -10.4342 -10.3157 -10.2887 -10.0985 -10.0756 2.8378 4.1317 4.3354 4.5787 5.0116 5.5158 6.6790 6.9275 7.2743 7.6545 8.0961 8.4661 8.7263 9.2272 9.4947 9.9171 10.3624 10.5137 12.6611 12.8751 13.7918 15.0422 20.8042 21.8072 22.7037 22.9799 23.3117 23.8237 24.0133 24.4567 24.7682 24.9139 25.5783 25.9653 26.1779 26.5979 26.9968 27.4244 27.7488 27.9022 28.2195 28.7416 29.2148 29.9205 30.5330 30.8302 31.2939 31.4064 31.6924 31.9408 32.1475 32.2825 32.5741 32.6636 32.8703 33.2830 33.3301 33.7613 33.9952 34.4023 34.7102 35.1311 35.5155 35.8114 36.0267 36.9154 37.2123 37.5813 37.9866 38.7525 39.5979 41.1732 41.7961 42.7880 45.0402 46.2735 46.5435 46.8517 47.0065 47.6235 47.7869 47.9261 47.9612 48.0211 48.1649 48.2710 48.3674 48.3975 48.4904 48.5301 48.6489 48.8735 49.1375 49.1952 49.2836 49.4621 49.7938 50.0567 51.1120 51.3478 51.8171 52.0812 52.7220 53.1476 53.6477 54.0325 54.4264 56.4324 62.5849 65.6017 67.1114 67.4162 67.8343 68.0582 68.4953 69.2015 69.5960 70.7943 72.9999 73.8134 73.9589 74.5406 74.8911 75.3151 75.7231 78.8413 79.2816 83.5204 87.2094 88.9498 89.0699 270.7293 688.3474 689.8698 692.6980 694.2496 695.6154 695.9044 698.6245 889.9884 890.9432 898.4450 -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 -0.915220 0.505801 0.504002 0.479676 -0.914956 0.455844 -0.765687 0.523987 0.466559 0.483490 -0.901580 0.473013 -0.894478 0.469310 0.474666 -0.905403 0.475287 0.474194 -0.894000 0.475951 0.478408 0.691400 -0.424772 -0.406817 -0.408673 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 8.9152 0.4942 0.4960 0.5203 8.9150 0.5442 8.7657 0.4760 0.5334 0.5165 8.9016 0.5270 8.8945 0.5307 0.5253 8.9054 0.5247 0.5258 8.8940 0.5240 0.5216 4.3086 9.4248 9.4068 9.4087 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 -0.9152 0.5058 0.5040 0.4797 -0.9150 0.4558 -0.7657 0.5240 0.4666 0.4835 -0.9016 0.4730 -0.8945 0.4693 0.4747 -0.9054 0.4753 0.4742 -0.8940 0.4760 0.4784 0.6914 -0.4248 -0.4068 -0.4087 1.6659 0.7715 0.7729 0.7941 1.6380 0.7947 1.8776 0.7506 0.8049 0.7461 1.6703 0.7623 1.6615 0.7645 0.7908 1.6633 0.8012 0.7601 1.7078 0.7588 0.7939 3.6724 0.9820 0.9885 0.9891 1.6659 0.7715 0.7729 0.7941 1.6380 0.7947 1.8776 0.7506 0.8049 0.7461 1.6703 0.7623 1.6615 0.7645 0.7908 1.6633 0.8012 0.7601 1.7078 0.7588 0.7939 3.6724 0.9820 0.9885 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 0.5346 0.5240 0.5356 0.2361 0.2471 0.6382 0.1540 0.7479 0.6715 0.1796 0.2082 0.7370 0.8951 0.1340 0.7596 0.7656 0.6939 0.1682 0.6206 0.7600 0.7569 0.6216 0.8469 0.9580 0.9073 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009857789 -857.951238593219 19.98836 -17.85273 2.13563 4.26955 -4.42617 -0.15662 -0.79954 1.12897 0.32943 2.16656 5.50695 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:.4072,2.0334,1.1432;1.0284,1.2703,1.4559;.7444,2.3724,.2205;2.1948,-.2975,1.0438;1.2668,.5158,-2.4053;.3509,.2498,-2.268;-1.916,1.0559,.7977;-.5258,1.6346,1.0069;1.7667,-.0459,-1.7769;-2.3711,1.087,1.6462;1.9304,.1564,1.8808;1.3681,-.4797,2.3372;.5784,-2.942,-.3389;.2713,-3.0462,-1.245;-.1208,-2.4316,.0941;1.2165,2.8285,-1.0964;1.2585,1.9968,-1.6404;.5075,3.3514,-1.4875;2.443,-1.0364,-.4688;3.3118,-1.4275,-.6091;1.8042,-1.7934,-.4367;-2.0421,-.2351,.1433;-1.3592,-1.2466,.8739;-3.3805,-.6205,.0151;-1.4651,-.1347,-1.1287; 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 803.9555804205 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 2.044e-02 Time for diagonalization 0.008 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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4072,2.0334,1.1432;1.0284,1.2703,1.4559;.7444,2.3724,.2205;2.1948,-.2975,1.0438;1.2668,.5158,-2.4053;.3509,.2498,-2.268;-1.916,1.0559,.7977;-.5258,1.6346,1.0069;1.7667,-.0459,-1.7769;-2.3711,1.087,1.6462;1.9304,.1564,1.8808;1.3681,-.4797,2.3372;.5784,-2.942,-.3389;.2713,-3.0462,-1.245;-.1208,-2.4316,.0941;1.2165,2.8285,-1.0964;1.2585,1.9968,-1.6404;.5075,3.3514,-1.4875;2.443,-1.0364,-.4688;3.3118,-1.4275,-.6091;1.8042,-1.7934,-.4367;-2.0421,-.2351,.1433;-1.3592,-1.2466,.8739;-3.3805,-.6205,.0151;-1.4651,-.1347,-1.1287; 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 1743 GEPOL Volume 1144.8688 GEPOL Surface-area 840.5679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02770301 803.95558042 -1661.98328343 -2791.05408348 1129.07080005 -0.07351524 -1710.74916161 852.72145860 2.00622272 51.000034508212 51.000034508212 102.000069016424 -54.244402439122 -4.637972815136 -58.882375254258 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 -681.5549 -681.4895 -681.2924 -531.3677 -530.5592 -530.5402 -530.5149 -530.4917 -530.2220 -530.2167 -191.8466 -35.4159 -34.1628 -34.0438 -31.8472 -30.7791 -30.5906 -30.4240 -30.1483 -29.9307 -29.9087 -17.3295 -17.0977 -17.0763 -16.4144 -16.2596 -16.2516 -16.1921 -15.9755 -15.7537 -15.0352 -14.8900 -13.5483 -13.3965 -13.0099 -12.8689 -12.6346 -12.5128 -12.4748 -12.3260 -11.9412 -11.8841 -11.7814 -11.3474 -11.0457 -10.5469 -10.4378 -10.3277 -10.2872 -10.0922 -10.0691 2.8343 4.1221 4.3391 4.5751 5.0057 5.5234 6.6274 6.9236 7.2836 7.6520 8.0990 8.4904 8.7338 9.2424 9.5079 9.9043 10.3647 10.5030 12.6740 12.8946 13.7706 15.0529 20.7826 21.7874 22.7022 22.9969 23.3253 23.8107 24.0136 24.4630 24.7657 24.9119 25.5926 25.9643 26.1813 26.5961 26.9817 27.4599 27.7368 27.9034 28.2136 28.7371 29.2168 29.9369 30.5410 30.8417 31.3225 31.4216 31.6951 31.9470 32.1607 32.2548 32.5241 32.6696 32.8727 33.2690 33.3340 33.7422 34.0320 34.3687 34.7146 35.1335 35.5248 35.8299 36.0191 36.8550 37.2170 37.5891 37.9722 38.7233 39.6113 41.1896 41.8828 42.8216 45.0408 46.2924 46.5751 46.8562 47.0186 47.6385 47.7925 47.9267 47.9601 48.0200 48.1648 48.2731 48.3667 48.4023 48.4750 48.5301 48.6593 48.8875 49.1468 49.1912 49.2830 49.4684 49.8075 50.0245 51.1241 51.3519 51.8260 52.0751 52.7179 53.1420 53.6222 54.0238 54.4121 56.4598 62.6109 65.6259 67.0674 67.3863 67.8253 67.8980 68.5148 69.1896 69.5831 70.8093 73.0013 73.6700 73.9317 74.5571 74.9143 75.2971 75.7325 78.8751 79.2880 83.5180 87.2173 88.9523 89.0873 270.7378 688.3078 689.8857 692.6365 694.2634 695.6649 695.9238 698.6408 890.0079 890.9313 898.4533 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 -0.915256 0.505879 0.503915 0.479923 -0.915894 0.455842 -0.765849 0.523408 0.466703 0.483338 -0.901827 0.473164 -0.892955 0.470183 0.474493 -0.905521 0.475317 0.474190 -0.894326 0.476016 0.478807 0.690880 -0.424087 -0.407665 -0.408676 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 8.9153 0.4941 0.4961 0.5201 8.9159 0.5442 8.7658 0.4766 0.5333 0.5167 8.9018 0.5268 8.8930 0.5298 0.5255 8.9055 0.5247 0.5258 8.8943 0.5240 0.5212 4.3091 9.4241 9.4077 9.4087 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 -0.9153 0.5059 0.5039 0.4799 -0.9159 0.4558 -0.7658 0.5234 0.4667 0.4833 -0.9018 0.4732 -0.8930 0.4702 0.4745 -0.9055 0.4753 0.4742 -0.8943 0.4760 0.4788 0.6909 -0.4241 -0.4077 -0.4087 1.6663 0.7710 0.7727 0.7939 1.6374 0.7955 1.8772 0.7513 0.8048 0.7463 1.6700 0.7622 1.6634 0.7637 0.7901 1.6631 0.8012 0.7601 1.7077 0.7588 0.7934 3.6733 0.9824 0.9873 0.9893 1.6663 0.7710 0.7727 0.7939 1.6374 0.7955 1.8772 0.7513 0.8048 0.7463 1.6700 0.7622 1.6634 0.7637 0.7901 1.6631 0.8012 0.7601 1.7077 0.7588 0.7934 3.6733 0.9824 0.9873 0.9893 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5337 0.5236 0.5370 0.2366 0.2474 0.6373 0.1547 0.7463 0.6710 0.1806 0.2076 0.7371 0.8950 0.1344 0.7593 0.7648 0.6967 0.1690 0.6197 0.7599 0.7568 0.6202 0.8509 0.9569 0.9053 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009866041 -857.951302483456 19.92693 -17.78369 2.14324 4.17696 -4.37760 -0.20064 -0.82554 1.16299 0.33745 2.17890 5.53833 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:.4061,2.0442,1.1456;1.0272,1.2779,1.4544;.7402,2.38,.2198;2.1845,-.2969,1.038;1.2624,.5105,-2.4;.3463,.2462,-2.2585;-1.919,1.0636,.8045;-.5277,1.6467,1.0127;1.7638,-.051,-1.7719;-2.3711,1.09,1.6551;1.9179,.1564,1.875;1.3523,-.4789,2.3291;.5902,-2.9555,-.3492;.2858,-3.0656,-1.2564;-.1148,-2.4496,.0809;1.2172,2.8254,-1.0972;1.2572,1.9916,-1.6385;.5105,3.3492,-1.4917;2.4442,-1.0404,-.4676;3.3165,-1.4263,-.6025;1.8089,-1.8009,-.4415;-2.0393,-.2271,.1484;-1.3517,-1.2381,.8725;-3.3762,-.6175,.0201;-1.4629,-.1192,-1.1242; 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 803.9752856360 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 2.055e-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 0.022 sec Total time needed 0.034 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:.4061,2.0442,1.1456;1.0272,1.2779,1.4544;.7402,2.38,.2198;2.1845,-.2969,1.038;1.2624,.5105,-2.4;.3463,.2462,-2.2585;-1.919,1.0636,.8045;-.5277,1.6467,1.0127;1.7638,-.051,-1.7719;-2.3711,1.09,1.6551;1.9179,.1564,1.875;1.3523,-.4789,2.3291;.5902,-2.9555,-.3492;.2858,-3.0656,-1.2564;-.1148,-2.4496,.0809;1.2172,2.8254,-1.0972;1.2572,1.9916,-1.6385;.5105,3.3492,-1.4917;2.4442,-1.0404,-.4676;3.3165,-1.4263,-.6025;1.8089,-1.8009,-.4415;-2.0393,-.2271,.1484;-1.3517,-1.2381,.8725;-3.3762,-.6175,.0201;-1.4629,-.1192,-1.1242; 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 1743 GEPOL Volume 1145.2328 GEPOL Surface-area 841.0647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02768774 803.97528564 -1662.00297338 -2791.11733573 1129.11436236 -0.07351404 -1710.73697789 852.70929015 2.00623706 51.000046681167 51.000046681167 102.000093362333 -54.243052150222 -4.637879210717 -58.880931360939 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 -681.5410 -681.4881 -681.2867 -531.3543 -530.5628 -530.5383 -530.5158 -530.5027 -530.2169 -530.2120 -191.8399 -35.4106 -34.1547 -34.0391 -31.8381 -30.7774 -30.5897 -30.4220 -30.1438 -29.9243 -29.9025 -17.3199 -17.0836 -17.0677 -16.4137 -16.2545 -16.2485 -16.1895 -15.9700 -15.7524 -15.0302 -14.8869 -13.5521 -13.3975 -13.0067 -12.8593 -12.6278 -12.5091 -12.4738 -12.3336 -11.9345 -11.8778 -11.7770 -11.3419 -11.0418 -10.5428 -10.4397 -10.3303 -10.2867 -10.0881 -10.0646 2.8308 4.1144 4.3395 4.5732 5.0006 5.5251 6.5856 6.9225 7.2873 7.6576 8.1010 8.5063 8.7392 9.2508 9.5088 9.8857 10.3696 10.4915 12.6746 12.9162 13.7560 15.0586 20.7679 21.7783 22.7057 23.0086 23.3310 23.8040 24.0188 24.4643 24.7650 24.9116 25.6084 25.9625 26.1860 26.5969 26.9797 27.4797 27.7250 27.9029 28.2116 28.7363 29.2186 29.9460 30.5362 30.8516 31.3256 31.4332 31.6929 31.9382 32.1657 32.2315 32.4945 32.6687 32.8725 33.2568 33.3357 33.7332 34.0620 34.3397 34.7189 35.1346 35.5340 35.8516 35.9963 36.8092 37.2133 37.6035 37.9673 38.7102 39.6164 41.1958 41.9206 42.8445 45.0458 46.3234 46.5790 46.8594 47.0220 47.6527 47.7978 47.9248 47.9603 48.0205 48.1638 48.2759 48.3657 48.4028 48.4707 48.5286 48.6633 48.8989 49.1578 49.2007 49.2831 49.4793 49.8105 50.0078 51.1311 51.3543 51.8119 52.0716 52.7261 53.1336 53.6034 54.0143 54.4101 56.4716 62.6275 65.6426 67.0320 67.3987 67.7498 67.8671 68.5243 69.2060 69.5625 70.8197 72.9727 73.4987 73.9288 74.5613 74.9201 75.2917 75.7489 78.8856 79.2734 83.5142 87.2206 88.9397 89.1227 270.7456 688.2628 689.8979 692.5824 694.2702 695.6998 695.9343 698.6480 890.0323 890.9217 898.4584 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 -0.914936 0.505946 0.503821 0.480185 -0.916239 0.455831 -0.765885 0.522864 0.466720 0.483125 -0.902178 0.473242 -0.891508 0.470492 0.474075 -0.905566 0.475305 0.474217 -0.894245 0.476117 0.478959 0.690054 -0.423203 -0.407787 -0.409406 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 8.9149 0.4941 0.4962 0.5198 8.9162 0.5442 8.7659 0.4771 0.5333 0.5169 8.9022 0.5268 8.8915 0.5295 0.5259 8.9056 0.5247 0.5258 8.8942 0.5239 0.5210 4.3099 9.4232 9.4078 9.4094 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 -0.9149 0.5059 0.5038 0.4802 -0.9162 0.4558 -0.7659 0.5229 0.4667 0.4831 -0.9022 0.4732 -0.8915 0.4705 0.4741 -0.9056 0.4753 0.4742 -0.8942 0.4761 0.4790 0.6901 -0.4232 -0.4078 -0.4094 1.6671 0.7706 0.7726 0.7937 1.6372 0.7958 1.8771 0.7520 0.8048 0.7464 1.6695 0.7623 1.6651 0.7634 0.7898 1.6630 0.8013 0.7601 1.7080 0.7587 0.7932 3.6745 0.9832 0.9871 0.9883 1.6671 0.7706 0.7726 0.7937 1.6372 0.7958 1.8771 0.7520 0.8048 0.7464 1.6695 0.7623 1.6651 0.7634 0.7898 1.6630 0.8013 0.7601 1.7080 0.7587 0.7932 3.6745 0.9832 0.9871 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 0.5333 0.5233 0.5381 0.2367 0.2477 0.6365 0.1552 0.7455 0.6707 0.1811 0.2072 0.7373 0.8951 0.1346 0.7591 0.7646 0.6991 0.1692 0.6193 0.7599 0.7566 0.6199 0.8544 0.9566 0.9034 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009865647 -857.951340104294 19.89458 -17.74595 2.14863 4.09667 -4.32680 -0.23013 -0.85711 1.18775 0.33064 2.18606 5.55653 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:.4056,2.0481,1.144;1.023,1.2789,1.4536;.7416,2.3821,.2181;2.1819,-.2985,1.0376;1.2644,.509,-2.3943;.3478,.2431,-2.2617;-1.9211,1.0677,.8067;-.5287,1.6536,1.0105;1.7623,-.0528,-1.7637;-2.3697,1.0893,1.6596;1.9103,.1551,1.8731;1.3429,-.4807,2.3245;.5945,-2.9641,-.3552;.285,-3.0684,-1.2611;-.1077,-2.4579,.0788;1.2167,2.8279,-1.0989;1.2555,1.9935,-1.639;.51,3.3513,-1.4937;2.4504,-1.0437,-.4638;3.3224,-1.4277,-.6034;1.8161,-1.8044,-.4416;-2.0408,-.2237,.1512;-1.3473,-1.2336,.8701;-3.3767,-.6167,.0305;-1.4699,-.1124,-1.125; 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 803.6664106631 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.060e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 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:.4056,2.0481,1.144;1.023,1.2789,1.4536;.7416,2.3821,.2181;2.1819,-.2985,1.0376;1.2644,.509,-2.3943;.3478,.2431,-2.2617;-1.9211,1.0677,.8067;-.5287,1.6536,1.0105;1.7623,-.0528,-1.7637;-2.3697,1.0893,1.6596;1.9103,.1551,1.8731;1.3429,-.4807,2.3245;.5945,-2.9641,-.3552;.285,-3.0684,-1.2611;-.1077,-2.4579,.0788;1.2167,2.8279,-1.0989;1.2555,1.9935,-1.639;.51,3.3513,-1.4937;2.4504,-1.0437,-.4638;3.3224,-1.4277,-.6034;1.8161,-1.8044,-.4416;-2.0408,-.2237,.1512;-1.3473,-1.2336,.8701;-3.3767,-.6167,.0305;-1.4699,-.1124,-1.125; 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 1746 GEPOL Volume 1145.8584 GEPOL Surface-area 841.8144 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02757081 803.66641066 -1661.69398148 -2790.50797865 1128.81399717 -0.07360116 -1710.74069526 852.71312445 2.00623240 51.000057117361 51.000057117361 102.000114234722 -54.243335807754 -4.637763118808 -58.881098926562 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 -681.5368 -681.4719 -681.2889 -531.3595 -530.5624 -530.5508 -530.5183 -530.5094 -530.2154 -530.2130 -191.8329 -35.4031 -34.1422 -34.0404 -31.8416 -30.7841 -30.5914 -30.4257 -30.1489 -29.9263 -29.9031 -17.3109 -17.0874 -17.0631 -16.4251 -16.2559 -16.2446 -16.1867 -15.9737 -15.7490 -15.0258 -14.8805 -13.5547 -13.3976 -13.0089 -12.8569 -12.6246 -12.5023 -12.4728 -12.3394 -11.9337 -11.8723 -11.7763 -11.3378 -11.0420 -10.5437 -10.4452 -10.3360 -10.2920 -10.0870 -10.0628 2.8250 4.1105 4.3354 4.5724 4.9985 5.5202 6.5758 6.9210 7.2854 7.6651 8.0962 8.5042 8.7361 9.2472 9.4915 9.8744 10.3687 10.4885 12.6695 12.9247 13.7564 15.0584 20.7551 21.7788 22.7135 23.0067 23.3357 23.7995 24.0226 24.4740 24.7692 24.9154 25.6156 25.9582 26.1917 26.6014 26.9922 27.4768 27.7217 27.8994 28.2093 28.7308 29.2164 29.9529 30.5222 30.8468 31.3218 31.4228 31.6957 31.9247 32.1670 32.2146 32.4986 32.6627 32.8603 33.2536 33.3306 33.7309 34.0714 34.3159 34.7143 35.1364 35.5306 35.8637 35.9846 36.7886 37.2132 37.6115 37.9653 38.6921 39.6002 41.1911 41.9015 42.8432 45.0491 46.3362 46.5709 46.8537 47.0122 47.6522 47.7899 47.9205 47.9569 48.0195 48.1599 48.2708 48.3633 48.4038 48.4632 48.5231 48.6584 48.8922 49.1608 49.2106 49.2795 49.4824 49.8028 50.0042 51.1344 51.3561 51.8047 52.0717 52.7309 53.1286 53.5980 54.0143 54.4217 56.4743 62.6258 65.6485 67.0255 67.4341 67.7042 67.8721 68.5393 69.2218 69.5427 70.8219 72.9356 73.4432 73.9172 74.5470 74.9042 75.2268 75.7490 78.8985 79.2683 83.5063 87.2247 88.9260 89.1449 270.7475 688.2215 689.8963 692.5405 694.2671 695.6917 695.9122 698.6442 890.0399 890.9227 898.4603 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 -0.914999 0.506095 0.503884 0.480388 -0.916247 0.455967 -0.765974 0.522684 0.466799 0.482900 -0.902260 0.473220 -0.890968 0.470549 0.473477 -0.905501 0.475497 0.474252 -0.893994 0.476441 0.478916 0.689584 -0.422859 -0.407360 -0.410492 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 8.9150 0.4939 0.4961 0.5196 8.9162 0.5440 8.7660 0.4773 0.5332 0.5171 8.9023 0.5268 8.8910 0.5295 0.5265 8.9055 0.5245 0.5257 8.8940 0.5236 0.5211 4.3104 9.4229 9.4074 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 -0.9150 0.5061 0.5039 0.4804 -0.9162 0.4560 -0.7660 0.5227 0.4668 0.4829 -0.9023 0.4732 -0.8910 0.4705 0.4735 -0.9055 0.4755 0.4743 -0.8940 0.4764 0.4789 0.6896 -0.4229 -0.4074 -0.4105 1.6671 0.7704 0.7725 0.7934 1.6370 0.7955 1.8770 0.7523 0.8047 0.7466 1.6694 0.7624 1.6654 0.7634 0.7899 1.6632 0.8010 0.7601 1.7083 0.7584 0.7932 3.6754 0.9834 0.9877 0.9868 1.6671 0.7704 0.7725 0.7934 1.6370 0.7955 1.8770 0.7523 0.8047 0.7466 1.6694 0.7624 1.6654 0.7634 0.7899 1.6632 0.8010 0.7601 1.7083 0.7584 0.7932 3.6754 0.9834 0.9877 0.9868 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5331 0.5230 0.5387 0.2367 0.2479 0.6363 0.1551 0.7458 0.6707 0.1808 0.2069 0.7376 0.8950 0.1345 0.7590 0.7646 0.7009 0.1683 0.6193 0.7599 0.7563 0.6209 0.8561 0.9571 0.9025 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009857789 -857.951364838620 19.90316 -17.74651 2.15664 4.06311 -4.29957 -0.23646 -0.88383 1.20026 0.31643 2.19252 5.57294 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:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3503,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6152,.0355;-1.4681,-.1,-1.1211; 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 803.6207130916 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 2.068e-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 0.022 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:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3503,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6152,.0355;-1.4681,-.1,-1.1211; 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 1748 GEPOL Volume 1146.3240 GEPOL Surface-area 842.3126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02749947 803.62071309 -1661.64821256 -2790.43138244 1128.78316988 -0.07357074 -1710.73480018 852.70730071 2.00623919 51.000067942736 51.000067942736 102.000135885472 -54.242636408891 -4.637602713941 -58.880239122832 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 -681.5252 -681.4722 -681.2871 -531.3567 -530.5655 -530.5551 -530.5205 -530.5154 -530.2109 -530.2083 -191.8297 -35.3958 -34.1341 -34.0364 -31.8411 -30.7872 -30.5900 -30.4299 -30.1504 -29.9229 -29.8977 -17.3010 -17.0868 -17.0598 -16.4277 -16.2568 -16.2403 -16.1830 -15.9709 -15.7465 -15.0210 -14.8763 -13.5570 -13.3978 -13.0062 -12.8482 -12.6208 -12.5008 -12.4726 -12.3488 -11.9297 -11.8686 -11.7726 -11.3342 -11.0394 -10.5429 -10.4500 -10.3413 -10.2941 -10.0826 -10.0578 2.8205 4.1035 4.3363 4.5711 4.9941 5.5227 6.5438 6.9244 7.2867 7.6629 8.0926 8.5159 8.7383 9.2525 9.4806 9.8632 10.3710 10.4807 12.6744 12.9315 13.7418 15.0554 20.7396 21.7729 22.7177 23.0168 23.3399 23.7870 24.0259 24.4810 24.7780 24.9205 25.6287 25.9534 26.2005 26.6034 27.0026 27.4885 27.7099 27.9014 28.1978 28.7245 29.2132 29.9624 30.5057 30.8556 31.3225 31.4291 31.6901 31.9126 32.1505 32.1962 32.4815 32.6714 32.8513 33.2442 33.3290 33.7208 34.0974 34.2977 34.7238 35.1385 35.5374 35.8850 35.9633 36.7563 37.2123 37.6133 37.9650 38.6727 39.5959 41.1889 41.9301 42.8648 45.0586 46.3312 46.5659 46.8487 47.0116 47.6567 47.7899 47.9190 47.9580 48.0244 48.1584 48.2709 48.3598 48.4065 48.4571 48.5182 48.6623 48.8960 49.1600 49.2106 49.2737 49.4935 49.8096 49.9968 51.1405 51.3714 51.7955 52.0757 52.7379 53.1249 53.5892 54.0171 54.4180 56.4855 62.6206 65.6558 66.9679 67.4403 67.6276 67.8718 68.5498 69.2143 69.5140 70.8280 72.8972 73.3263 73.9179 74.5455 74.8783 75.1898 75.7217 78.9108 79.2639 83.4980 87.2317 88.9159 89.1448 270.7364 688.1824 689.9003 692.4756 694.2707 695.6998 695.8927 698.6443 890.0404 890.9168 898.4655 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 -0.914793 0.506233 0.503944 0.480543 -0.916597 0.455947 -0.766247 0.522345 0.466746 0.482673 -0.902424 0.473237 -0.889820 0.470657 0.472888 -0.905412 0.475459 0.474341 -0.893589 0.476671 0.478875 0.689606 -0.422531 -0.407356 -0.411395 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 8.9148 0.4938 0.4961 0.5195 8.9166 0.5441 8.7662 0.4777 0.5333 0.5173 8.9024 0.5268 8.8898 0.5293 0.5271 8.9054 0.5245 0.5257 8.8936 0.5233 0.5211 4.3104 9.4225 9.4074 9.4114 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 -0.9148 0.5062 0.5039 0.4805 -0.9166 0.4559 -0.7662 0.5223 0.4667 0.4827 -0.9024 0.4732 -0.8898 0.4707 0.4729 -0.9054 0.4755 0.4743 -0.8936 0.4767 0.4789 0.6896 -0.4225 -0.4074 -0.4114 1.6675 0.7700 0.7723 0.7933 1.6367 0.7960 1.8766 0.7528 0.8047 0.7468 1.6692 0.7625 1.6663 0.7632 0.7898 1.6633 0.8011 0.7600 1.7090 0.7583 0.7932 3.6756 0.9834 0.9877 0.9858 1.6675 0.7700 0.7723 0.7933 1.6367 0.7960 1.8766 0.7528 0.8047 0.7468 1.6692 0.7625 1.6663 0.7632 0.7898 1.6633 0.8011 0.7600 1.7090 0.7583 0.7932 3.6756 0.9834 0.9877 0.9858 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5327 0.5227 0.5397 0.2368 0.2481 0.6360 0.1553 0.7449 0.6708 0.1809 0.2064 0.7378 0.8948 0.1343 0.7588 0.7646 0.7036 0.1673 0.6193 0.7598 0.7561 0.6219 0.8587 0.9571 0.9004 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009857449 -857.951378691208 19.87498 -17.70736 2.16761 3.99077 -4.24741 -0.25664 -0.92077 1.23108 0.31030 2.20470 5.60390 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:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3503,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6152,.0355;-1.4681,-.1,-1.1211; 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 803.6207130916 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 2.068e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3503,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6152,.0355;-1.4681,-.1,-1.1211; 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 1748 GEPOL Volume 1146.3240 GEPOL Surface-area 842.3126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02751507 803.62071309 -1661.64822816 -2790.43222840 1128.78400024 -0.07357172 -1710.73571836 852.70820329 2.00623814 51.000067944918 51.000067944918 102.000135889837 -54.242662270857 -4.637603168552 -58.880265439409 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 -681.5288 -681.4701 -681.2861 -531.3583 -530.5636 -530.5550 -530.5203 -530.5160 -530.2147 -530.2088 -191.8288 -35.3954 -34.1338 -34.0359 -31.8415 -30.7875 -30.5903 -30.4301 -30.1505 -29.9233 -29.8979 -17.3007 -17.0874 -17.0597 -16.4281 -16.2568 -16.2402 -16.1830 -15.9719 -15.7465 -15.0210 -14.8756 -13.5570 -13.3982 -13.0064 -12.8479 -12.6207 -12.5005 -12.4726 -12.3492 -11.9298 -11.8682 -11.7724 -11.3339 -11.0392 -10.5429 -10.4503 -10.3422 -10.2944 -10.0833 -10.0581 2.8203 4.1034 4.3363 4.5713 4.9941 5.5223 6.5438 6.9243 7.2869 7.6631 8.0925 8.5161 8.7381 9.2524 9.4805 9.8630 10.3710 10.4808 12.6751 12.9319 13.7425 15.0558 20.7394 21.7728 22.7174 23.0167 23.3397 23.7868 24.0263 24.4809 24.7778 24.9203 25.6290 25.9532 26.2006 26.6029 27.0026 27.4886 27.7097 27.9013 28.1977 28.7241 29.2133 29.9624 30.5057 30.8553 31.3224 31.4289 31.6896 31.9129 32.1506 32.1962 32.4814 32.6715 32.8513 33.2442 33.3290 33.7212 34.0975 34.2980 34.7240 35.1388 35.5373 35.8851 35.9631 36.7567 37.2127 37.6133 37.9653 38.6724 39.5961 41.1891 41.9302 42.8645 45.0590 46.3313 46.5661 46.8486 47.0114 47.6568 47.7896 47.9188 47.9578 48.0238 48.1583 48.2709 48.3595 48.4066 48.4570 48.5181 48.6615 48.8957 49.1603 49.2112 49.2736 49.4933 49.8093 49.9965 51.1405 51.3717 51.7952 52.0760 52.7377 53.1250 53.5887 54.0170 54.4182 56.4858 62.6212 65.6565 66.9680 67.4408 67.6276 67.8717 68.5499 69.2141 69.5136 70.8286 72.8973 73.3261 73.9177 74.5450 74.8782 75.1896 75.7216 78.9108 79.2636 83.4985 87.2323 88.9167 89.1452 270.7373 688.1821 689.8997 692.4748 694.2704 695.6999 695.8917 698.6434 890.0393 890.9177 898.4654 -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 -0.914825 0.506247 0.503948 0.480548 -0.916670 0.455970 -0.766260 0.522349 0.466772 0.482651 -0.902401 0.473224 -0.889760 0.470680 0.472821 -0.905408 0.475478 0.474344 -0.893560 0.476693 0.478860 0.689614 -0.422562 -0.407356 -0.411397 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 8.9148 0.4938 0.4961 0.5195 8.9167 0.5440 8.7663 0.4777 0.5332 0.5173 8.9024 0.5268 8.8898 0.5293 0.5272 8.9054 0.5245 0.5257 8.8936 0.5233 0.5211 4.3104 9.4226 9.4074 9.4114 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 -0.9148 0.5062 0.5039 0.4805 -0.9167 0.4560 -0.7663 0.5223 0.4668 0.4827 -0.9024 0.4732 -0.8898 0.4707 0.4728 -0.9054 0.4755 0.4743 -0.8936 0.4767 0.4789 0.6896 -0.4226 -0.4074 -0.4114 1.6675 0.7700 0.7723 0.7933 1.6366 0.7960 1.8766 0.7528 0.8047 0.7468 1.6692 0.7625 1.6664 0.7632 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