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:.463,1.9594,-.3454;.7966,1.8144,.6288;1.0799,1.448,-1.0076;1.8271,.8587,2.0785;2.958,-.3742,2.0664;3.7885,.0498,1.825;-1.7031,.5886,-.5243;-.4331,1.4808,-.406;2.6915,-.8649,1.2626;-2.4864,1.1513,-.5567;1.1413,1.5765,2.0442;.3463,1.1742,2.4141;2.0437,-1.5209,-.2571;2.2941,-2.4104,-.5283;1.0899,-1.5629,-.0892;1.7827,.6054,-2.0135;1.0065,.3179,-2.5466;2.011,-.187,-1.4857;-.6003,-.1604,-3.157;-1.0973,.0789,-2.359;-.5651,-1.1222,-3.1307;-1.8126,-.49,.4582;-3.0225,-1.17,.335;-.7572,-1.3935,.2034;-1.6875,-.0117,1.7706; 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 808.6586085241 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 2.022e-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 0.025 sec Total time needed 0.037 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:.463,1.9594,-.3454;.7966,1.8144,.6288;1.0799,1.448,-1.0076;1.8271,.8587,2.0785;2.958,-.3742,2.0664;3.7885,.0498,1.825;-1.7031,.5886,-.5243;-.4331,1.4808,-.406;2.6915,-.8649,1.2626;-2.4864,1.1513,-.5567;1.1413,1.5765,2.0442;.3463,1.1742,2.4141;2.0437,-1.5209,-.2571;2.2941,-2.4104,-.5283;1.0899,-1.5629,-.0892;1.7827,.6054,-2.0135;1.0065,.3179,-2.5466;2.011,-.187,-1.4857;-.6003,-.1604,-3.157;-1.0973,.0789,-2.359;-.5651,-1.1222,-3.1307;-1.8126,-.49,.4582;-3.0225,-1.17,.335;-.7572,-1.3935,.2034;-1.6875,-.0117,1.7706; 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 1771 GEPOL Volume 1153.1544 GEPOL Surface-area 842.1713 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02820012 808.65860852 -1666.68680864 -2799.84953228 1133.16272364 -0.07475159 -1710.72611498 852.69791486 2.00625108 50.999941645637 50.999941645637 101.999883291274 -54.238757828331 -4.637628913889 -58.876386742220 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 -681.6217 -681.3936 -681.3475 -531.4326 -530.7995 -530.5146 -530.4192 -530.3445 -530.3337 -530.2670 -191.8909 -35.4614 -34.1999 -34.0667 -31.9045 -30.8087 -30.5862 -30.3704 -30.1519 -30.0040 -29.8899 -17.3812 -17.1855 -16.9861 -16.5429 -16.2053 -16.0890 -16.0259 -15.9717 -15.7779 -15.0572 -14.9542 -13.5970 -13.3210 -13.0051 -12.8017 -12.7460 -12.5774 -12.5325 -12.4118 -11.9978 -11.9078 -11.7987 -11.3640 -11.0657 -10.5713 -10.4432 -10.3226 -10.1679 -10.1531 -10.1219 2.8518 3.9122 4.2061 4.9543 5.1106 5.9740 6.4035 7.1093 7.1880 7.6231 8.0569 8.3109 8.5666 9.0810 9.2459 9.7311 10.2667 10.8616 12.3452 13.1502 13.7134 15.0449 20.5027 22.0249 22.9009 23.1099 23.3025 23.5147 24.1022 24.5931 25.1669 25.2625 25.8038 26.0607 26.7187 26.7831 26.8848 27.3567 27.6337 28.2059 28.5406 28.7028 29.2928 30.0471 30.3533 30.9067 31.0032 31.0923 31.2910 31.7777 31.8398 32.3513 32.5969 32.9841 33.0118 33.5119 33.6816 33.8326 34.3484 34.4508 35.0777 35.3975 35.4417 36.2231 36.5071 37.1350 37.3491 37.6570 37.8131 39.2462 39.9341 40.4569 41.3137 42.6063 45.2726 46.3569 46.4565 46.6575 47.2455 47.2622 47.7235 47.8112 47.9671 48.0648 48.1269 48.2300 48.3561 48.4523 48.6228 48.6561 48.7820 48.9348 49.2474 49.2963 49.3750 49.5147 49.8168 49.9917 51.0330 51.7581 52.0795 52.5130 52.8582 53.4133 53.5021 54.3818 55.4542 56.7991 62.3625 65.8710 66.4647 66.6814 67.8503 67.9582 68.5076 68.7069 69.6962 70.7979 72.6623 72.8456 73.3012 74.0970 74.3872 74.6380 75.4177 78.1331 78.6314 83.9740 87.4458 88.9259 89.0383 270.8415 688.6422 689.2455 692.1819 693.8789 695.3273 695.9030 698.4838 890.2286 891.0494 898.7890 -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 -0.907619 0.507980 0.498697 0.474594 -0.904947 0.464949 -0.771781 0.517922 0.469445 0.487466 -0.909568 0.468977 -0.874207 0.482243 0.478739 -0.926507 0.462858 0.467984 -0.895144 0.469603 0.464634 0.699669 -0.402427 -0.413658 -0.409902 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 8.9076 0.4920 0.5013 0.5254 8.9049 0.5351 8.7718 0.4821 0.5306 0.5125 8.9096 0.5310 8.8742 0.5178 0.5213 8.9265 0.5371 0.5320 8.8951 0.5304 0.5354 4.3003 9.4024 9.4137 9.4099 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 -0.9076 0.5080 0.4987 0.4746 -0.9049 0.4649 -0.7718 0.5179 0.4694 0.4875 -0.9096 0.4690 -0.8742 0.4822 0.4787 -0.9265 0.4629 0.4680 -0.8951 0.4696 0.4646 0.6997 -0.4024 -0.4137 -0.4099 1.6781 0.7678 0.7794 0.8029 1.6492 0.7680 1.8890 0.7569 0.8002 0.7438 1.6592 0.7759 1.7257 0.7532 0.7831 1.6466 0.8113 0.8018 1.6545 0.7926 0.7692 3.6609 0.9950 0.9892 0.9900 1.6781 0.7678 0.7794 0.8029 1.6492 0.7680 1.8890 0.7569 0.8002 0.7438 1.6592 0.7759 1.7257 0.7532 0.7831 1.6466 0.8113 0.8018 1.6545 0.7926 0.7692 3.6609 0.9950 0.9892 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5235 0.5241 0.5572 0.2437 0.2560 0.1796 0.6231 0.7696 0.6712 0.1934 0.7352 0.8323 0.1283 0.7472 0.7523 0.6881 0.1236 0.6622 0.6772 0.1492 0.7036 0.7697 0.9639 0.8652 0.9295 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010294721 -857.949650897496 18.79491 -16.57709 2.21783 5.34465 -5.92548 -0.58084 -6.67314 5.61394 -1.05920 2.52548 6.41925 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:.4631,1.9579,-.3454;.7943,1.8029,.6281;1.0797,1.4484,-1.0094;1.8251,.8568,2.0797;2.955,-.3772,2.0688;3.7876,.0458,1.8348;-1.7055,.5878,-.5267;-.4338,1.4829,-.4118;2.6936,-.8645,1.2611;-2.4879,1.1504,-.5557;1.1395,1.575,2.0434;.3432,1.1744,2.4124;2.0456,-1.5188,-.2601;2.2976,-2.4079,-.5321;1.0921,-1.562,-.0933;1.7825,.6083,-2.0159;1.0061,.3163,-2.5462;2.0151,-.1817,-1.4866;-.5998,-.1617,-3.1576;-1.0978,.0777,-2.3599;-.5655,-1.1234,-3.1307;-1.8121,-.4879,.4595;-3.024,-1.1674,.3451;-.7564,-1.3913,.2073;-1.6823,-.0047,1.7706; 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 808.6777010616 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 2.030e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:.4631,1.9579,-.3454;.7943,1.8029,.6281;1.0797,1.4484,-1.0094;1.8251,.8568,2.0797;2.955,-.3772,2.0688;3.7876,.0458,1.8348;-1.7055,.5878,-.5267;-.4338,1.4829,-.4118;2.6936,-.8645,1.2611;-2.4879,1.1504,-.5557;1.1395,1.575,2.0434;.3432,1.1744,2.4124;2.0456,-1.5188,-.2601;2.2976,-2.4079,-.5321;1.0921,-1.562,-.0933;1.7825,.6083,-2.0159;1.0061,.3163,-2.5462;2.0151,-.1817,-1.4866;-.5998,-.1617,-3.1576;-1.0978,.0777,-2.3599;-.5655,-1.1234,-3.1307;-1.8121,-.4879,.4595;-3.024,-1.1674,.3451;-.7564,-1.3913,.2073;-1.6823,-.0047,1.7706; 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 1769 GEPOL Volume 1153.2537 GEPOL Surface-area 842.0939 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02819791 808.67770106 -1666.70589897 -2799.88453450 1133.17863553 -0.07487719 -1710.72603295 852.69783504 2.00625117 50.999940249762 50.999940249762 101.999880499525 -54.238818515356 -4.637600260066 -58.876418775422 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 -681.6208 -681.3879 -681.3515 -531.4384 -530.8024 -530.5204 -530.4060 -530.3436 -530.3361 -530.2642 -191.8955 -35.4575 -34.1998 -34.0593 -31.9115 -30.8101 -30.5888 -30.3718 -30.1534 -30.0067 -29.8918 -17.3786 -17.1863 -16.9877 -16.5433 -16.2113 -16.0893 -16.0257 -15.9708 -15.7758 -15.0517 -14.9536 -13.5955 -13.3211 -13.0053 -12.8022 -12.7476 -12.5788 -12.5339 -12.4120 -11.9991 -11.9019 -11.8008 -11.3626 -11.0668 -10.5744 -10.4480 -10.3234 -10.1656 -10.1537 -10.1235 2.8522 3.9132 4.2106 4.9581 5.1155 5.9751 6.3998 7.1126 7.1878 7.6258 8.0547 8.3072 8.5679 9.0792 9.2394 9.7296 10.2755 10.8508 12.3480 13.1378 13.6950 15.0309 20.4997 22.0254 22.9103 23.1122 23.3007 23.5178 24.1067 24.5994 25.1656 25.2605 25.8043 26.0632 26.7233 26.7846 26.8815 27.3587 27.6483 28.2176 28.5404 28.7039 29.2954 30.0487 30.3482 30.9118 31.0083 31.0863 31.2835 31.7818 31.8476 32.3575 32.6036 32.9930 33.0057 33.5122 33.6763 33.8339 34.3440 34.4501 35.0814 35.3986 35.4322 36.2120 36.5082 37.1192 37.3706 37.6559 37.8117 39.2588 39.9263 40.4719 41.3119 42.6158 45.2577 46.3786 46.4382 46.6464 47.2337 47.2631 47.7232 47.8151 47.9658 48.0622 48.1224 48.2276 48.3535 48.4516 48.6245 48.6572 48.7801 48.9345 49.2336 49.2963 49.3573 49.5256 49.8158 49.9985 51.0217 51.7609 52.0759 52.4944 52.8657 53.4121 53.5205 54.3766 55.4472 56.8149 62.3609 65.8583 66.4743 66.6896 67.8574 67.9404 68.5262 68.7023 69.6918 70.7815 72.6591 72.8391 73.2730 74.0822 74.3897 74.6420 75.4084 78.1533 78.6174 83.9720 87.4216 88.8856 89.0575 270.8266 688.6417 689.2422 692.1833 693.8945 695.3233 695.9202 698.4958 890.2276 891.0280 898.7675 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 -0.907468 0.508006 0.498719 0.474702 -0.904859 0.464911 -0.771628 0.517682 0.469434 0.487327 -0.909642 0.469010 -0.874119 0.482291 0.478665 -0.926373 0.462867 0.468062 -0.895099 0.469620 0.464638 0.700219 -0.402967 -0.413394 -0.410604 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 8.9075 0.4920 0.5013 0.5253 8.9049 0.5351 8.7716 0.4823 0.5306 0.5127 8.9096 0.5310 8.8741 0.5177 0.5213 8.9264 0.5371 0.5319 8.8951 0.5304 0.5354 4.2998 9.4030 9.4134 9.4106 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 -0.9075 0.5080 0.4987 0.4747 -0.9049 0.4649 -0.7716 0.5177 0.4694 0.4873 -0.9096 0.4690 -0.8741 0.4823 0.4787 -0.9264 0.4629 0.4681 -0.8951 0.4696 0.4646 0.7002 -0.4030 -0.4134 -0.4106 1.6781 0.7676 0.7794 0.8029 1.6493 0.7680 1.8893 0.7573 0.8001 0.7439 1.6592 0.7761 1.7257 0.7532 0.7831 1.6469 0.8114 0.8017 1.6546 0.7926 0.7691 3.6602 0.9944 0.9896 0.9890 1.6781 0.7676 0.7794 0.8029 1.6493 0.7680 1.8893 0.7573 0.8001 0.7439 1.6592 0.7761 1.7257 0.7532 0.7831 1.6469 0.8114 0.8017 1.6546 0.7926 0.7691 3.6602 0.9944 0.9896 0.9890 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5228 0.5238 0.5583 0.2444 0.2563 0.1796 0.6231 0.7696 0.6713 0.1927 0.7354 0.8330 0.1282 0.7467 0.7523 0.6885 0.1234 0.6620 0.6773 0.1494 0.7035 0.7697 0.9631 0.8661 0.9280 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010296519 -857.949637811073 18.78978 -16.56238 2.22740 5.31296 -5.90469 -0.59173 -6.70372 5.63572 -1.06800 2.54009 6.45640 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:.4626,1.9566,-.3477;.7901,1.8053,.6281;1.0811,1.4424,-1.0069;1.8217,.8511,2.0775;2.9515,-.3822,2.0739;3.786,.0395,1.8455;-1.7095,.5855,-.5302;-.4338,1.4834,-.4146;2.6938,-.8674,1.2636;-2.4908,1.1482,-.5556;1.1357,1.5692,2.0404;.338,1.1698,2.4075;2.051,-1.5147,-.265;2.3051,-2.4028,-.5388;1.0978,-1.5595,-.0997;1.7834,.6127,-2.0195;1.0063,.3202,-2.5488;2.0189,-.1781,-1.493;-.598,-.1649,-3.1578;-1.0978,.0738,-2.3607;-.5639,-1.1265,-3.1303;-1.8124,-.4837,.4634;-3.0274,-1.1619,.3605;-.7565,-1.3873,.2152;-1.6776,.0075,1.7727; 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 808.6062936702 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 2.035e-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 0.016 sec Total time needed 0.029 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:.4626,1.9566,-.3477;.7901,1.8053,.6281;1.0811,1.4424,-1.0069;1.8217,.8511,2.0775;2.9515,-.3822,2.0739;3.786,.0395,1.8455;-1.7095,.5855,-.5302;-.4338,1.4834,-.4146;2.6938,-.8674,1.2636;-2.4908,1.1482,-.5556;1.1357,1.5692,2.0404;.338,1.1698,2.4075;2.051,-1.5147,-.265;2.3051,-2.4028,-.5388;1.0978,-1.5595,-.0997;1.7834,.6127,-2.0195;1.0063,.3202,-2.5488;2.0189,-.1781,-1.493;-.598,-.1649,-3.1578;-1.0978,.0738,-2.3607;-.5639,-1.1265,-3.1303;-1.8124,-.4837,.4634;-3.0274,-1.1619,.3605;-.7565,-1.3873,.2152;-1.6776,.0075,1.7727; 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 1767 GEPOL Volume 1153.5726 GEPOL Surface-area 842.0975 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02820871 808.60629367 -1666.63450238 -2799.74476198 1133.11025959 -0.07497593 -1710.72337594 852.69516722 2.00625434 50.999940607965 50.999940607965 101.999881215930 -54.238481010802 -4.637505418365 -58.875986429166 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 -681.6229 -681.3802 -681.3503 -531.4397 -530.8048 -530.5204 -530.4037 -530.3485 -530.3369 -530.2675 -191.8994 -35.4490 -34.1991 -34.0454 -31.9158 -30.8126 -30.5902 -30.3724 -30.1569 -30.0099 -29.8952 -17.3719 -17.1866 -16.9907 -16.5445 -16.2175 -16.0907 -16.0257 -15.9687 -15.7712 -15.0420 -14.9509 -13.5952 -13.3200 -13.0064 -12.8005 -12.7462 -12.5833 -12.5306 -12.4110 -12.0017 -11.8933 -11.8041 -11.3593 -11.0693 -10.5758 -10.4480 -10.3260 -10.1659 -10.1563 -10.1257 2.8510 3.9153 4.2154 4.9628 5.1219 5.9764 6.3895 7.1135 7.1884 7.6254 8.0515 8.2989 8.5651 9.0746 9.2257 9.7333 10.2791 10.8440 12.3489 13.1250 13.6781 15.0118 20.4885 22.0112 22.9077 23.1142 23.3122 23.5175 24.1127 24.5971 25.1660 25.2658 25.8104 26.0737 26.7203 26.7912 26.8776 27.3580 27.6468 28.2223 28.5431 28.7102 29.3052 30.0566 30.3481 30.9238 30.9998 31.0899 31.2716 31.7886 31.8599 32.3600 32.6110 32.9750 33.0163 33.5080 33.6696 33.8357 34.3352 34.4575 35.0869 35.3867 35.4164 36.1850 36.5092 37.0957 37.3900 37.6570 37.8078 39.2762 39.9442 40.5059 41.3030 42.6247 45.2336 46.3754 46.4241 46.6436 47.2193 47.2707 47.7271 47.8164 47.9682 48.0533 48.1169 48.2243 48.3526 48.4514 48.6193 48.6552 48.7789 48.9373 49.2080 49.2918 49.3380 49.5270 49.8307 49.9888 51.0144 51.7703 52.0750 52.4654 52.8707 53.4371 53.5053 54.3734 55.4304 56.8166 62.3601 65.8441 66.4757 66.6997 67.8646 67.9002 68.5183 68.6792 69.6910 70.7821 72.6412 72.8275 73.2150 74.0559 74.3596 74.6377 75.4095 78.1894 78.6064 83.9686 87.3921 88.8264 89.0809 270.7995 688.6336 689.2339 692.1701 693.8821 695.3087 695.9327 698.5010 890.2177 891.0021 898.7453 -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 -0.907284 0.508128 0.498735 0.474742 -0.904673 0.464981 -0.771448 0.517515 0.469390 0.487180 -0.910062 0.469096 -0.873608 0.482317 0.478469 -0.926154 0.463011 0.468197 -0.895054 0.469584 0.464610 0.701122 -0.403866 -0.413038 -0.411890 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 8.9073 0.4919 0.5013 0.5253 8.9047 0.5350 8.7714 0.4825 0.5306 0.5128 8.9101 0.5309 8.8736 0.5177 0.5215 8.9262 0.5370 0.5318 8.8951 0.5304 0.5354 4.2989 9.4039 9.4130 9.4119 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 -0.9073 0.5081 0.4987 0.4747 -0.9047 0.4650 -0.7714 0.5175 0.4694 0.4872 -0.9101 0.4691 -0.8736 0.4823 0.4785 -0.9262 0.4630 0.4682 -0.8951 0.4696 0.4646 0.7011 -0.4039 -0.4130 -0.4119 1.6783 0.7675 0.7792 0.8029 1.6496 0.7679 1.8897 0.7576 0.8001 0.7439 1.6588 0.7764 1.7262 0.7531 0.7831 1.6472 0.8113 0.8015 1.6547 0.7926 0.7691 3.6591 0.9934 0.9901 0.9874 1.6783 0.7675 0.7792 0.8029 1.6496 0.7679 1.8897 0.7576 0.8001 0.7439 1.6588 0.7764 1.7262 0.7531 0.7831 1.6472 0.8113 0.8015 1.6547 0.7926 0.7691 3.6591 0.9934 0.9901 0.9874 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5223 0.5230 0.5597 0.2448 0.2569 0.1798 0.6228 0.7696 0.6715 0.1916 0.7356 0.8343 0.1280 0.7458 0.7523 0.6896 0.1232 0.6618 0.6774 0.1495 0.7036 0.7698 0.9620 0.8677 0.9251 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010296140 -857.949636505737 18.79332 -16.54891 2.24441 5.25891 -5.86262 -0.60371 -6.76131 5.67899 -1.08233 2.56384 6.51676 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:.4612,1.9565,-.3497;.79,1.7967,.6253;1.0789,1.4488,-1.0159;1.8169,.8414,2.0771;2.9473,-.3899,2.0814;3.7839,.0311,1.8601;-1.7156,.5824,-.533;-.434,1.4848,-.4185;2.6943,-.8721,1.2678;-2.4962,1.1456,-.5559;1.1305,1.5589,2.0358;.3304,1.161,2.3998;2.0604,-1.5084,-.2722;2.3168,-2.395,-.549;1.1075,-1.5554,-.1075;1.7842,.619,-2.0239;1.0082,.3236,-2.5535;2.024,-.1719,-1.4997;-.5946,-.1706,-3.1571;-1.0963,.0668,-2.3605;-.5595,-1.1322,-3.1293;-1.8146,-.4767,.4712;-3.0335,-1.1525,.3806;-.7594,-1.3813,.2279;-1.6756,.0255,1.7782; 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 808.3646768937 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 2.043e-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 0.010 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:.4612,1.9565,-.3497;.79,1.7967,.6253;1.0789,1.4488,-1.0159;1.8169,.8414,2.0771;2.9473,-.3899,2.0814;3.7839,.0311,1.8601;-1.7156,.5824,-.533;-.434,1.4848,-.4185;2.6943,-.8721,1.2678;-2.4962,1.1456,-.5559;1.1305,1.5589,2.0358;.3304,1.161,2.3998;2.0604,-1.5084,-.2722;2.3168,-2.395,-.549;1.1075,-1.5554,-.1075;1.7842,.619,-2.0239;1.0082,.3236,-2.5535;2.024,-.1719,-1.4997;-.5946,-.1706,-3.1571;-1.0963,.0668,-2.3605;-.5595,-1.1322,-3.1293;-1.8146,-.4767,.4712;-3.0335,-1.1525,.3806;-.7594,-1.3813,.2279;-1.6756,.0255,1.7782; 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 1767 GEPOL Volume 1154.0874 GEPOL Surface-area 842.2547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02817611 808.36467689 -1666.39285301 -2799.27690085 1132.88404785 -0.07511918 -1710.71752396 852.68934785 2.00626116 50.999930304261 50.999930304261 101.999860608523 -54.237704843982 -4.637326104912 -58.875030948894 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 -681.6205 -681.3747 -681.3452 -531.4401 -530.8144 -530.5196 -530.3957 -530.3513 -530.3388 -530.2729 -191.8977 -35.4349 -34.1943 -34.0272 -31.9162 -30.8190 -30.5924 -30.3737 -30.1533 -30.0137 -29.8943 -17.3567 -17.1880 -16.9907 -16.5477 -16.2250 -16.0912 -16.0245 -15.9656 -15.7627 -15.0284 -14.9445 -13.5926 -13.3195 -13.0080 -12.7959 -12.7380 -12.5854 -12.5272 -12.4078 -12.0033 -11.8838 -11.8070 -11.3533 -11.0674 -10.5799 -10.4499 -10.3279 -10.1633 -10.1577 -10.1255 2.8463 3.9163 4.2210 4.9665 5.1270 5.9709 6.3698 7.1128 7.1880 7.6251 8.0458 8.2928 8.5604 9.0649 9.2089 9.7275 10.2851 10.8372 12.3548 13.1189 13.6673 14.9950 20.4785 22.0234 22.9232 23.1150 23.2873 23.5128 24.1169 24.6002 25.1634 25.2594 25.8147 26.0900 26.7142 26.7892 26.8634 27.3613 27.6475 28.2326 28.5401 28.7071 29.3196 30.0640 30.3495 30.9362 30.9935 31.0970 31.2565 31.7939 31.8731 32.3591 32.6200 32.9503 33.0351 33.5060 33.6654 33.8334 34.3210 34.4435 35.0933 35.3612 35.4156 36.1535 36.5061 37.0710 37.3914 37.6599 37.7957 39.2717 39.9412 40.5842 41.3018 42.6527 45.2307 46.3277 46.4359 46.6297 47.1949 47.2772 47.7304 47.8170 47.9692 48.0484 48.1117 48.2139 48.3459 48.4527 48.6132 48.6518 48.7777 48.9246 49.1776 49.2914 49.3231 49.5371 49.8631 50.0012 51.0149 51.7879 52.0849 52.4251 52.8726 53.4239 53.5159 54.3670 55.4147 56.8174 62.3697 65.8365 66.4648 66.7056 67.8193 67.8830 68.4728 68.6483 69.6756 70.7919 72.6064 72.8094 73.1402 74.0526 74.2937 74.6026 75.4207 78.1917 78.5718 83.9740 87.3720 88.7703 89.0983 270.7754 688.6044 689.2266 692.1430 693.8697 695.2874 695.9356 698.4890 890.2004 890.9768 898.7269 -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 -0.907234 0.508365 0.498991 0.474854 -0.904347 0.465166 -0.770914 0.517139 0.469291 0.486841 -0.910567 0.469286 -0.872604 0.482503 0.478063 -0.925996 0.463305 0.468298 -0.894972 0.469410 0.464609 0.701909 -0.405088 -0.412649 -0.413660 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 8.9072 0.4916 0.5010 0.5251 8.9043 0.5348 8.7709 0.4829 0.5307 0.5132 8.9106 0.5307 8.8726 0.5175 0.5219 8.9260 0.5367 0.5317 8.8950 0.5306 0.5354 4.2981 9.4051 9.4126 9.4137 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 -0.9072 0.5084 0.4990 0.4749 -0.9043 0.4652 -0.7709 0.5171 0.4693 0.4868 -0.9106 0.4693 -0.8726 0.4825 0.4781 -0.9260 0.4633 0.4683 -0.8950 0.4694 0.4646 0.7019 -0.4051 -0.4126 -0.4137 1.6784 0.7670 0.7789 0.8028 1.6501 0.7678 1.8904 0.7583 0.8001 0.7442 1.6584 0.7770 1.7273 0.7530 0.7830 1.6478 0.8109 0.8014 1.6547 0.7927 0.7691 3.6582 0.9919 0.9904 0.9855 1.6784 0.7670 0.7789 0.8028 1.6501 0.7678 1.8904 0.7583 0.8001 0.7442 1.6584 0.7770 1.7273 0.7530 0.7830 1.6478 0.8109 0.8014 1.6547 0.7927 0.7691 3.6582 0.9919 0.9904 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 0.5209 0.5221 0.5621 0.2456 0.2576 0.1801 0.6225 0.7695 0.6719 0.1899 0.7360 0.8365 0.1276 0.7444 0.7521 0.6918 0.1231 0.6615 0.6774 0.1494 0.7038 0.7698 0.9603 0.8704 0.9211 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010291180 -857.949628987053 18.82334 -16.54221 2.28114 5.17535 -5.79627 -0.62092 -6.86316 5.74776 -1.11540 2.61405 6.64438 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:.4598,1.9552,-.3561;.7883,1.7808,.6194;1.0771,1.4559,-1.0324;1.8036,.8157,2.0748;2.9339,-.412,2.0978;3.7797,.0093,1.9084;-1.7306,.5743,-.5381;-.4336,1.4897,-.4298;2.7036,-.8801,1.2689;-2.5096,1.1406,-.5583;1.115,1.5308,2.0241;.3095,1.1319,2.3756;2.0843,-1.4905,-.294;2.3487,-2.3721,-.579;1.1328,-1.5474,-.1273;1.7848,.6384,-2.04;1.0107,.3281,-2.5649;2.0416,-.1482,-1.5169;-.5872,-.1872,-3.1549;-1.092,.0466,-2.3591;-.5441,-1.1487,-3.1247;-1.8232,-.4573,.4938;-3.0511,-1.1263,.4344;-.7724,-1.3682,.2655;-1.6744,.0769,1.7923; 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 807.6154503674 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 2.063e-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:.4598,1.9552,-.3561;.7883,1.7808,.6194;1.0771,1.4559,-1.0324;1.8036,.8157,2.0748;2.9339,-.412,2.0978;3.7797,.0093,1.9084;-1.7306,.5743,-.5381;-.4336,1.4897,-.4298;2.7036,-.8801,1.2689;-2.5096,1.1406,-.5583;1.115,1.5308,2.0241;.3095,1.1319,2.3756;2.0843,-1.4905,-.294;2.3487,-2.3721,-.579;1.1328,-1.5474,-.1273;1.7848,.6384,-2.04;1.0107,.3281,-2.5649;2.0416,-.1482,-1.5169;-.5872,-.1872,-3.1549;-1.092,.0466,-2.3591;-.5441,-1.1487,-3.1247;-1.8232,-.4573,.4938;-3.0511,-1.1263,.4344;-.7724,-1.3682,.2655;-1.6744,.0769,1.7923; 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 1770 GEPOL Volume 1154.8780 GEPOL Surface-area 841.8560 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02795891 807.61545037 -1665.64340928 -2797.81779620 1132.17438692 -0.07574164 -1710.69065218 852.66269327 2.00629237 50.999917334940 50.999917334940 101.999834669880 -54.234557867700 -4.636819396238 -58.871377263938 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 -681.5952 -681.3678 -681.3214 -531.4417 -530.8300 -530.5299 -530.3670 -530.3599 -530.3443 -530.2768 -191.8942 -35.3995 -34.1750 -33.9885 -31.9142 -30.8297 -30.5978 -30.3785 -30.1386 -30.0143 -29.8860 -17.3120 -17.1839 -16.9853 -16.5491 -16.2415 -16.0940 -16.0113 -15.9639 -15.7400 -14.9986 -14.9231 -13.5839 -13.3171 -13.0113 -12.7919 -12.7126 -12.5888 -12.5114 -12.4011 -12.0021 -11.8627 -11.8075 -11.3369 -11.0564 -10.5881 -10.4555 -10.3345 -10.1650 -10.1410 -10.1287 2.8296 3.9162 4.2345 4.9707 5.1349 5.9539 6.3191 7.1051 7.1818 7.6209 8.0239 8.2859 8.5482 9.0333 9.1681 9.7198 10.2934 10.8100 12.3737 13.0984 13.6573 14.9651 20.4496 22.0284 22.9475 23.1126 23.2522 23.5074 24.1322 24.6065 25.1419 25.2765 25.8224 26.1353 26.6952 26.7891 26.8370 27.3602 27.6385 28.2510 28.5338 28.7157 29.3477 30.0793 30.3250 30.9409 30.9796 31.1289 31.2216 31.8010 31.8892 32.3374 32.6574 32.8922 33.0753 33.5030 33.6534 33.8188 34.2719 34.4270 35.0712 35.3096 35.4191 36.0521 36.5013 37.0182 37.3849 37.6661 37.7715 39.2503 39.9623 40.8214 41.3078 42.6927 45.2156 46.2229 46.4570 46.6040 47.1492 47.3006 47.7330 47.8302 47.9689 48.0323 48.1076 48.1928 48.3336 48.4618 48.5990 48.6524 48.7773 48.9114 49.1195 49.2911 49.2961 49.5581 49.9375 50.0177 51.0324 51.8281 52.1023 52.3108 52.8847 53.4053 53.5280 54.3623 55.3754 56.8097 62.3952 65.8105 66.4015 66.7017 67.5440 67.9276 68.3525 68.6172 69.6378 70.8070 72.5071 72.7624 72.8955 73.9710 74.1393 74.5580 75.4538 78.1963 78.5015 83.9982 87.3216 88.6785 89.1246 270.7176 688.5173 689.1990 692.0756 693.8473 695.2335 695.9542 698.4593 890.1627 890.9322 898.6939 -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 -0.907153 0.508871 0.499539 0.475125 -0.903413 0.465402 -0.769241 0.516009 0.469038 0.485731 -0.912340 0.469896 -0.869515 0.482910 0.476783 -0.925574 0.463924 0.468798 -0.894612 0.468980 0.464724 0.703066 -0.407642 -0.411733 -0.417573 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 8.9072 0.4911 0.5005 0.5249 8.9034 0.5346 8.7692 0.4840 0.5310 0.5143 8.9123 0.5301 8.8695 0.5171 0.5232 8.9256 0.5361 0.5312 8.8946 0.5310 0.5353 4.2969 9.4076 9.4117 9.4176 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 -0.9072 0.5089 0.4995 0.4751 -0.9034 0.4654 -0.7692 0.5160 0.4690 0.4857 -0.9123 0.4699 -0.8695 0.4829 0.4768 -0.9256 0.4639 0.4688 -0.8946 0.4690 0.4647 0.7031 -0.4076 -0.4117 -0.4176 1.6785 0.7658 0.7781 0.8028 1.6514 0.7677 1.8923 0.7601 0.8000 0.7451 1.6567 0.7783 1.7305 0.7525 0.7828 1.6490 0.8103 0.8007 1.6551 0.7931 0.7689 3.6570 0.9887 0.9911 0.9813 1.6785 0.7658 0.7781 0.8028 1.6514 0.7677 1.8923 0.7601 0.8000 0.7451 1.6567 0.7783 1.7305 0.7525 0.7828 1.6490 0.8103 0.8007 1.6551 0.7931 0.7689 3.6570 0.9887 0.9911 0.9813 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5179 0.5193 0.5680 0.2476 0.2595 0.1809 0.6216 0.7692 0.6729 0.1856 0.7370 0.8421 0.1265 0.7402 0.7517 0.6980 0.1224 0.6605 0.6775 0.1497 0.7044 0.7698 0.9567 0.8775 0.9111 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010275902 -857.949504652289 18.94559 -16.54397 2.40162 4.94745 -5.61736 -0.66991 -7.13299 5.94552 -1.18747 2.76164 7.01953 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:.4622,1.9563,-.3545;.7914,1.7853,.6207;1.0787,1.4545,-1.0289;1.8068,.8207,2.0753;2.9379,-.4072,2.092;3.7811,.0156,1.8976;-1.7254,.5776,-.5327;-.4324,1.4897,-.426;2.7042,-.8771,1.266;-2.5049,1.1439,-.559;1.1188,1.5363,2.0269;.3143,1.1348,2.3773;2.0793,-1.4934,-.2896;2.3427,-2.3754,-.5736;1.1277,-1.5503,-.1219;1.7839,.6348,-2.0378;1.0089,.3281,-2.5628;2.036,-.152,-1.5131;-.5891,-.1859,-3.1535;-1.0921,.0489,-2.3573;-.544,-1.1473,-3.1229;-1.8246,-.4615,.49;-3.0487,-1.1316,.4163;-.7738,-1.373,.2612;-1.6834,.0643,1.7899; 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 807.7257183371 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 0.012 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 0.024 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:.4622,1.9563,-.3545;.7914,1.7853,.6207;1.0787,1.4545,-1.0289;1.8068,.8207,2.0753;2.9379,-.4072,2.092;3.7811,.0156,1.8976;-1.7254,.5776,-.5327;-.4324,1.4897,-.426;2.7042,-.8771,1.266;-2.5049,1.1439,-.559;1.1188,1.5363,2.0269;.3143,1.1348,2.3773;2.0793,-1.4934,-.2896;2.3427,-2.3754,-.5736;1.1277,-1.5503,-.1219;1.7839,.6348,-2.0378;1.0089,.3281,-2.5628;2.036,-.152,-1.5131;-.5891,-.1859,-3.1535;-1.0921,.0489,-2.3573;-.544,-1.1473,-3.1229;-1.8246,-.4615,.49;-3.0487,-1.1316,.4163;-.7738,-1.373,.2612;-1.6834,.0643,1.7899; 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 1771 GEPOL Volume 1154.7746 GEPOL Surface-area 842.2789 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02802089 807.72571834 -1665.75373923 -2798.03379797 1132.28005874 -0.07576291 -1710.71203120 852.68401030 2.00626728 50.999920741431 50.999920741431 101.999841482861 -54.236779060234 -4.637058962361 -58.873838022594 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 -681.5955 -681.3685 -681.3288 -531.4377 -530.8349 -530.5228 -530.3721 -530.3627 -530.3448 -530.2844 -191.8774 -35.4117 -34.1750 -34.0055 -31.9114 -30.8328 -30.5999 -30.3803 -30.1408 -30.0203 -29.8872 -17.3200 -17.1824 -16.9823 -16.5500 -16.2330 -16.0968 -16.0228 -15.9694 -15.7495 -15.0111 -14.9302 -13.5859 -13.3219 -13.0107 -12.7923 -12.7198 -12.5881 -12.5147 -12.4030 -12.0032 -11.8697 -11.8064 -11.3383 -11.0542 -10.5887 -10.4559 -10.3317 -10.1677 -10.1418 -10.1297 2.8303 3.9164 4.2278 4.9697 5.1301 5.9573 6.3291 7.1102 7.1787 7.6219 8.0331 8.3013 8.5519 9.0407 9.1813 9.7253 10.2932 10.8249 12.3903 13.1290 13.6848 15.0077 20.4532 22.0258 22.9390 23.1108 23.2579 23.5077 24.1308 24.6065 25.1469 25.2701 25.8229 26.1326 26.7011 26.7872 26.8455 27.3571 27.6414 28.2449 28.5472 28.7122 29.3327 30.0792 30.3291 30.9430 30.9769 31.1258 31.2231 31.7841 31.8708 32.3342 32.6509 32.9053 33.0591 33.5049 33.6576 33.8182 34.2789 34.4258 35.0793 35.3197 35.4206 36.0701 36.5118 37.0498 37.3826 37.6647 37.7855 39.2816 39.9580 40.7816 41.3200 42.6877 45.2497 46.2998 46.4602 46.6150 47.1723 47.3038 47.7261 47.8273 47.9652 48.0370 48.1089 48.1955 48.3343 48.4604 48.6071 48.6518 48.7767 48.9144 49.1648 49.2933 49.3196 49.5514 49.9123 50.0130 51.0433 51.8128 52.1061 52.3340 52.8821 53.4031 53.5220 54.3661 55.3910 56.8297 62.4372 65.8415 66.4293 66.6908 67.5876 67.9114 68.3912 68.6137 69.6568 70.8209 72.5505 72.7864 72.9318 74.0039 74.1950 74.5827 75.4506 78.2048 78.5179 84.0310 87.3859 88.7594 89.1261 270.7863 688.5252 689.2049 692.0860 693.8519 695.2498 695.9552 698.4649 890.1866 890.9771 898.7373 -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 -0.907210 0.508613 0.499379 0.475028 -0.903986 0.465497 -0.769563 0.516175 0.469221 0.486034 -0.911604 0.469764 -0.869943 0.482954 0.476960 -0.925695 0.463816 0.468740 -0.894608 0.469047 0.464786 0.700930 -0.406216 -0.412388 -0.415728 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 8.9072 0.4914 0.5006 0.5250 8.9040 0.5345 8.7696 0.4838 0.5308 0.5140 8.9116 0.5302 8.8699 0.5170 0.5230 8.9257 0.5362 0.5313 8.8946 0.5310 0.5352 4.2991 9.4062 9.4124 9.4157 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 -0.9072 0.5086 0.4994 0.4750 -0.9040 0.4655 -0.7696 0.5162 0.4692 0.4860 -0.9116 0.4698 -0.8699 0.4830 0.4770 -0.9257 0.4638 0.4687 -0.8946 0.4690 0.4648 0.7009 -0.4062 -0.4124 -0.4157 1.6783 0.7662 0.7783 0.8028 1.6506 0.7676 1.8916 0.7597 0.7999 0.7449 1.6576 0.7779 1.7301 0.7525 0.7828 1.6488 0.8104 0.8008 1.6551 0.7931 0.7689 3.6598 0.9903 0.9901 0.9833 1.6783 0.7662 0.7783 0.8028 1.6506 0.7676 1.8916 0.7597 0.7999 0.7449 1.6576 0.7779 1.7301 0.7525 0.7828 1.6488 0.8104 0.8008 1.6551 0.7931 0.7689 3.6598 0.9903 0.9901 0.9833 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5186 0.5198 0.5667 0.2473 0.2593 0.1806 0.6220 0.7692 0.6725 0.1865 0.7367 0.8411 0.1268 0.7413 0.7516 0.6973 0.1225 0.6607 0.6774 0.1498 0.7044 0.7697 0.9586 0.8758 0.9148 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010276924 -857.949595819018 18.95811 -16.57100 2.38710 5.00321 -5.65940 -0.65619 -7.07595 5.90290 -1.17305 2.73951 6.96328 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:.4637,1.9571,-.3558;.7937,1.7822,.6193;1.0792,1.4573,-1.0332;1.8029,.8118,2.0744;2.9345,-.4147,2.0938;3.7807,.0095,1.9152;-1.7272,.5767,-.5303;-.4309,1.4914,-.4268;2.7112,-.8767,1.2606;-2.5051,1.1457,-.5633;1.1145,1.5267,2.0238;.308,1.1205,2.3648;2.0863,-1.4858,-.2972;2.3541,-2.3649,-.5861;1.1356,-1.5503,-.1274;1.7828,.6425,-2.044;1.0075,.3324,-2.5666;2.0389,-.1432,-1.5193;-.5863,-.1955,-3.1494;-1.0904,.0391,-2.3543;-.5335,-1.1564,-3.1164;-1.8319,-.455,.4982;-3.0566,-1.1224,.4273;-.7845,-1.3727,.279;-1.6918,.0809,1.7934; 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 807.4684535387 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 0.012 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 0.027 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:.4637,1.9571,-.3558;.7937,1.7822,.6193;1.0792,1.4573,-1.0332;1.8029,.8118,2.0744;2.9345,-.4147,2.0938;3.7807,.0095,1.9152;-1.7272,.5767,-.5303;-.4309,1.4914,-.4268;2.7112,-.8767,1.2606;-2.5051,1.1457,-.5633;1.1145,1.5267,2.0238;.308,1.1205,2.3648;2.0863,-1.4858,-.2972;2.3541,-2.3649,-.5861;1.1356,-1.5503,-.1274;1.7828,.6425,-2.044;1.0075,.3324,-2.5666;2.0389,-.1432,-1.5193;-.5863,-.1955,-3.1494;-1.0904,.0391,-2.3543;-.5335,-1.1564,-3.1164;-1.8319,-.455,.4982;-3.0566,-1.1224,.4273;-.7845,-1.3727,.279;-1.6918,.0809,1.7934; 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 1768 GEPOL Volume 1154.7393 GEPOL Surface-area 842.0781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02794798 807.46845354 -1665.49640152 -2797.53244202 1132.03604050 -0.07611138 -1710.71406473 852.68611675 2.00626471 50.999921506012 50.999921506012 101.999843012024 -54.237056057574 -4.637061808435 -58.874117866009 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 -681.5784 -681.3637 -681.3203 -531.4354 -530.8462 -530.5240 -530.3636 -530.3633 -530.3442 -530.2834 -191.8585 -35.4066 -34.1610 -34.0070 -31.9071 -30.8406 -30.6025 -30.3829 -30.1361 -30.0205 -29.8830 -17.3055 -17.1776 -16.9749 -16.5496 -16.2300 -16.1000 -16.0250 -15.9745 -15.7487 -15.0114 -14.9251 -13.5835 -13.3248 -13.0118 -12.7923 -12.7148 -12.5897 -12.5086 -12.3987 -12.0005 -11.8663 -11.8021 -11.3313 -11.0466 -10.5934 -10.4577 -10.3311 -10.1673 -10.1339 -10.1297 2.8223 3.9182 4.2286 4.9724 5.1313 5.9520 6.3128 7.1115 7.1738 7.6222 8.0311 8.3107 8.5504 9.0336 9.1772 9.7299 10.2989 10.8313 12.4150 13.1451 13.7133 15.0396 20.4394 22.0243 22.9414 23.1063 23.2480 23.5063 24.1400 24.6140 25.1390 25.2683 25.8281 26.1562 26.6942 26.7826 26.8444 27.3509 27.6393 28.2468 28.5630 28.7230 29.3350 30.0873 30.3130 30.9371 30.9699 31.1447 31.2142 31.7645 31.8623 32.3187 32.6682 32.8883 33.0596 33.5030 33.6536 33.8076 34.2595 34.4187 35.0690 35.3154 35.4256 36.0403 36.5220 37.0632 37.3814 37.6710 37.7897 39.2908 39.9594 40.8670 41.3438 42.6965 45.2702 46.3377 46.4758 46.6134 47.1763 47.3255 47.7174 47.8354 47.9619 48.0356 48.1140 48.1884 48.3303 48.4683 48.6083 48.6586 48.7783 48.9123 49.1862 49.2940 49.3330 49.5566 49.9173 50.0135 51.0629 51.8152 52.1224 52.2942 52.8865 53.3893 53.5225 54.3638 55.3799 56.8535 62.4870 65.8465 66.4075 66.6692 67.4616 67.9131 68.3938 68.6011 69.6634 70.8428 72.5560 72.7923 72.8375 74.0007 74.1816 74.5969 75.4644 78.2225 78.5071 84.0769 87.4228 88.8105 89.1402 270.8231 688.4836 689.2005 692.0635 693.8503 695.2458 695.9695 698.4609 890.1963 891.0094 898.7703 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 -0.907453 0.508606 0.499474 0.475015 -0.903961 0.465506 -0.769151 0.515802 0.469358 0.485804 -0.911944 0.469824 -0.868589 0.483150 0.476521 -0.925708 0.464077 0.468823 -0.894432 0.468945 0.464893 0.699508 -0.405715 -0.412985 -0.415368 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 8.9075 0.4914 0.5005 0.5250 8.9040 0.5345 8.7692 0.4842 0.5306 0.5142 8.9119 0.5302 8.8686 0.5168 0.5235 8.9257 0.5359 0.5312 8.8944 0.5311 0.5351 4.3005 9.4057 9.4130 9.4154 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 -0.9075 0.5086 0.4995 0.4750 -0.9040 0.4655 -0.7692 0.5158 0.4694 0.4858 -0.9119 0.4698 -0.8686 0.4832 0.4765 -0.9257 0.4641 0.4688 -0.8944 0.4689 0.4649 0.6995 -0.4057 -0.4130 -0.4154 1.6779 0.7660 0.7781 0.8029 1.6507 0.7676 1.8920 0.7602 0.7997 0.7451 1.6573 0.7783 1.7316 0.7522 0.7826 1.6490 0.8102 0.8006 1.6553 0.7932 0.7688 3.6619 0.9909 0.9887 0.9839 1.6779 0.7660 0.7781 0.8029 1.6507 0.7676 1.8920 0.7602 0.7997 0.7451 1.6573 0.7783 1.7316 0.7522 0.7826 1.6490 0.8102 0.8006 1.6553 0.7932 0.7688 3.6619 0.9909 0.9887 0.9839 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5180 0.5189 0.5678 0.2478 0.2599 0.1808 0.6219 0.7691 0.6725 0.1859 0.7368 0.8422 0.1266 0.7402 0.7514 0.6998 0.1222 0.6602 0.6775 0.1500 0.7045 0.7696 0.9593 0.8773 0.9140 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010270664 -857.949596774409 19.04756 -16.61147 2.43609 4.93620 -5.60574 -0.66954 -7.16682 5.96603 -1.20079 2.79727 7.11009 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:.4637,1.9571,-.3558;.7937,1.7822,.6193;1.0792,1.4573,-1.0332;1.8029,.8118,2.0744;2.9345,-.4147,2.0938;3.7807,.0095,1.9152;-1.7272,.5767,-.5303;-.4309,1.4914,-.4268;2.7112,-.8767,1.2606;-2.5051,1.1457,-.5633;1.1145,1.5267,2.0238;.308,1.1205,2.3648;2.0863,-1.4858,-.2972;2.3541,-2.3649,-.5861;1.1356,-1.5503,-.1274;1.7828,.6425,-2.044;1.0075,.3324,-2.5666;2.0389,-.1432,-1.5193;-.5863,-.1955,-3.1494;-1.0904,.0391,-2.3543;-.5335,-1.1564,-3.1164;-1.8319,-.455,.4982;-3.0566,-1.1224,.4273;-.7845,-1.3727,.279;-1.6918,.0809,1.7934; 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 807.4684535387 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4637,1.9571,-.3558;.7937,1.7822,.6193;1.0792,1.4573,-1.0332;1.8029,.8118,2.0744;2.9345,-.4147,2.0938;3.7807,.0095,1.9152;-1.7272,.5767,-.5303;-.4309,1.4914,-.4268;2.7112,-.8767,1.2606;-2.5051,1.1457,-.5633;1.1145,1.5267,2.0238;.308,1.1205,2.3648;2.0863,-1.4858,-.2972;2.3541,-2.3649,-.5861;1.1356,-1.5503,-.1274;1.7828,.6425,-2.044;1.0075,.3324,-2.5666;2.0389,-.1432,-1.5193;-.5863,-.1955,-3.1494;-1.0904,.0391,-2.3543;-.5335,-1.1564,-3.1164;-1.8319,-.455,.4982;-3.0566,-1.1224,.4273;-.7845,-1.3727,.279;-1.6918,.0809,1.7934; 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 1768 GEPOL Volume 1154.7393 GEPOL Surface-area 842.0781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02792219 807.46845354 -1665.49637573 -2797.53092063 1132.03454490 -0.07611199 -1710.71242569 852.68450349 2.00626658 50.999921504575 50.999921504575 101.999843009149 -54.237010108801 -4.637060780182 -58.874070888984 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 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25.8279 26.1566 26.6943 26.7825 26.8446 27.3513 27.6393 28.2469 28.5635 28.7230 29.3353 30.0879 30.3133 30.9379 30.9705 31.1444 31.2141 31.7649 31.8623 32.3188 32.6689 32.8890 33.0597 33.5032 33.6530 33.8081 34.2604 34.4189 35.0698 35.3154 35.4259 36.0406 36.5220 37.0637 37.3816 37.6713 37.7895 39.2911 39.9601 40.8667 41.3441 42.6974 45.2705 46.3384 46.4755 46.6138 47.1771 47.3259 47.7180 47.8354 47.9619 48.0355 48.1140 48.1889 48.3303 48.4687 48.6086 48.6592 48.7784 48.9121 49.1865 49.2949 49.3334 49.5562 49.9178 50.0142 51.0632 51.8157 52.1229 52.2947 52.8867 53.3893 53.5234 54.3642 55.3800 56.8540 62.4876 65.8466 66.4077 66.6691 67.4621 67.9134 68.3951 68.6004 69.6632 70.8429 72.5568 72.7919 72.8382 74.0012 74.1826 74.5969 75.4639 78.2230 78.5076 84.0779 87.4225 88.8109 89.1393 270.8221 688.4864 689.1997 692.0631 693.8550 695.2486 695.9685 698.4629 890.1998 891.0074 898.7709 -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 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