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:.6265,1.4951,1.3877;1.3765,.7318,1.4176;.8167,2.0998,.5846;2.4299,-.569,.5047;.8085,.799,-2.3119;-.092,.5195,-2.0866;-1.6075,.2627,1.0223;-.2585,1.0284,1.2201;.8241,.8747,-3.2722;-2.3154,.907,1.1311;2.3102,-.3012,1.4515;1.8097,-1.0502,1.8511;.672,-2.3001,2.3359;.1156,-2.2237,1.5487;.1523,-1.8768,3.0275;1.1212,2.9346,-.6628;1.0398,2.2521,-1.365;.3741,3.5267,-.8044;2.4519,-1.0854,-1.1142;1.9118,-1.8813,-1.0707;1.8886,-.4382,-1.5828;-1.8491,-.6387,-.087;-.856,-1.6369,-.0586;-3.1111,-1.2316,-.0066;-1.7627,.0233,-1.3411; 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 807.4627253710 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 1.972e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6265,1.4951,1.3877;1.3765,.7318,1.4176;.8167,2.0998,.5846;2.4299,-.569,.5047;.8085,.799,-2.3119;-.092,.5195,-2.0866;-1.6075,.2627,1.0223;-.2585,1.0284,1.2201;.8241,.8747,-3.2722;-2.3154,.907,1.1311;2.3102,-.3012,1.4515;1.8097,-1.0502,1.8511;.672,-2.3001,2.3359;.1156,-2.2237,1.5487;.1523,-1.8768,3.0275;1.1212,2.9346,-.6628;1.0398,2.2521,-1.365;.3741,3.5267,-.8044;2.4519,-1.0854,-1.1142;1.9118,-1.8813,-1.0707;1.8886,-.4382,-1.5828;-1.8491,-.6387,-.087;-.856,-1.6369,-.0586;-3.1111,-1.2316,-.0066;-1.7627,.0233,-1.3411; 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 1145.7105 GEPOL Surface-area 841.7186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02788645 807.46272537 -1665.49061183 -2797.85109779 1132.36048597 -0.07668467 -1710.73472254 852.70683609 2.00624019 51.000059119326 51.000059119326 102.000118238653 -54.241360735739 -4.637140762979 -58.878501498718 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 -681.6036 -681.5659 -681.3177 -531.2785 -530.8459 -530.5651 -530.4532 -530.3263 -530.2444 -530.1824 -191.8711 -35.4610 -34.2113 -34.0760 -31.7622 -30.8576 -30.6087 -30.3787 -30.2221 -29.9617 -29.8323 -17.3339 -17.0710 -16.9072 -16.6192 -16.2941 -16.1699 -16.0707 -16.0039 -15.7261 -15.0730 -14.9188 -13.5389 -13.2151 -13.0639 -12.8062 -12.7140 -12.6057 -12.4918 -12.4346 -12.0727 -11.8683 -11.7994 -11.3931 -11.0648 -10.5845 -10.4815 -10.3250 -10.2020 -10.0815 -10.0498 2.8361 3.8008 4.3536 4.8447 5.0968 6.0393 6.3918 6.6916 7.3516 7.5750 7.9600 8.3515 8.5005 9.0793 9.5738 9.8342 10.4749 10.8879 12.4751 13.0737 13.8647 15.0227 20.9166 21.5152 22.4668 23.0006 23.6386 23.8754 24.1656 24.5790 24.9470 25.3780 25.5013 25.9092 26.3683 26.5279 26.7249 27.4190 27.7003 28.0871 28.1757 28.7143 29.4113 29.9677 30.3875 30.6504 30.9809 31.1149 31.5295 31.7342 32.1591 32.3738 32.5633 32.7463 32.8193 33.2748 33.3556 33.7965 34.0292 34.7830 34.9403 35.1994 35.5068 36.0305 36.5596 36.6946 37.2777 37.7135 37.8079 38.0189 39.9765 41.3107 42.3351 42.8197 44.8638 46.4721 46.5203 46.9945 47.0606 47.6603 47.6943 47.8464 48.0063 48.0300 48.0767 48.2841 48.3249 48.3871 48.4838 48.6044 48.7077 48.9813 49.0897 49.1456 49.2350 49.4974 49.9619 50.2407 50.6144 51.0915 51.9443 52.3624 53.1805 53.4378 53.7812 54.0203 55.4036 56.4108 62.7768 65.4998 66.7232 66.9676 67.3618 67.7768 68.5185 68.7407 70.5415 71.2368 72.7709 73.2165 73.2989 73.9487 74.3273 74.7209 75.8414 78.1287 80.0146 83.8742 87.3886 88.9637 89.2956 270.7954 688.6236 689.7991 691.5474 693.8796 695.1344 696.6091 698.8023 890.0149 890.9032 898.3715 -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 -0.917127 0.504894 0.499842 0.470612 -0.875744 0.484962 -0.766054 0.517417 0.483922 0.482096 -0.937675 0.466376 -0.889117 0.468601 0.468117 -0.896741 0.477840 0.473857 -0.905105 0.461632 0.468160 0.699956 -0.414544 -0.405449 -0.420727 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 8.9171 0.4951 0.5002 0.5294 8.8757 0.5150 8.7661 0.4826 0.5161 0.5179 8.9377 0.5336 8.8891 0.5314 0.5319 8.8967 0.5222 0.5261 8.9051 0.5384 0.5318 4.3000 9.4145 9.4054 9.4207 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 -0.9171 0.5049 0.4998 0.4706 -0.8757 0.4850 -0.7661 0.5174 0.4839 0.4821 -0.9377 0.4664 -0.8891 0.4686 0.4681 -0.8967 0.4778 0.4739 -0.9051 0.4616 0.4682 0.7000 -0.4145 -0.4054 -0.4207 1.6617 0.7661 0.7797 0.8062 1.7265 0.7769 1.8780 0.7586 0.7518 0.7469 1.6328 0.8086 1.6632 0.7923 0.7659 1.6750 0.7923 0.7607 1.6469 0.7737 0.8013 3.6589 0.9883 0.9906 0.9868 1.6617 0.7661 0.7797 0.8062 1.7265 0.7769 1.8780 0.7586 0.7518 0.7469 1.6328 0.8086 1.6632 0.7923 0.7659 1.6750 0.7923 0.7607 1.6469 0.7737 0.8013 3.6589 0.9883 0.9906 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 0.4810 0.5513 0.5582 0.2849 0.2274 0.6358 0.1699 0.6788 0.7507 0.1352 0.1246 0.1925 0.7384 0.9067 0.6543 0.1541 0.7128 0.7668 0.6556 0.7608 0.7688 0.6762 0.8694 0.9599 0.8593 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010080296 -857.950789508059 17.08078 -17.11647 -0.03569 8.21383 -5.85247 2.36136 2.07569 -3.29054 -1.21485 2.65578 6.75045 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:.6258,1.4946,1.3885;1.3761,.7313,1.4185;.8162,2.0991,.5853;2.4283,-.573,.5043;.8091,.8004,-2.3135;-.0909,.519,-2.0879;-1.6089,.2636,1.0216;-.2591,1.028,1.2204;.8237,.8774,-3.2737;-2.3163,.9095,1.127;2.3097,-.3017,1.4507;1.8094,-1.0493,1.8533;.6729,-2.3014,2.3364;.1126,-2.2238,1.5527;.1574,-1.8776,3.0307;1.1209,2.9339,-.6621;1.0403,2.2525,-1.3655;.3755,3.5276,-.8045;2.451,-1.0858,-1.1158;1.9048,-1.8775,-1.0733;1.8936,-.434,-1.5853;-1.8486,-.6399,-.0864;-.856,-1.6392,-.0534;-3.1115,-1.2314,-.0072;-1.759,.0189,-1.342; 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 807.4043735902 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 1.972e-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 0.025 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:.6258,1.4946,1.3885;1.3761,.7313,1.4185;.8162,2.0991,.5853;2.4283,-.573,.5043;.8091,.8004,-2.3135;-.0909,.519,-2.0879;-1.6089,.2636,1.0216;-.2591,1.028,1.2204;.8237,.8774,-3.2737;-2.3163,.9095,1.127;2.3097,-.3017,1.4507;1.8094,-1.0493,1.8533;.6729,-2.3014,2.3364;.1126,-2.2238,1.5527;.1574,-1.8776,3.0307;1.1209,2.9339,-.6621;1.0403,2.2525,-1.3655;.3755,3.5276,-.8045;2.451,-1.0858,-1.1158;1.9048,-1.8775,-1.0733;1.8936,-.434,-1.5853;-1.8486,-.6399,-.0864;-.856,-1.6392,-.0534;-3.1115,-1.2314,-.0072;-1.759,.0189,-1.342; 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 1145.7312 GEPOL Surface-area 841.5712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02786326 807.40437359 -1665.43223685 -2797.73834077 1132.30610391 -0.07665100 -1710.73300793 852.70514466 2.00624216 51.000062101202 51.000062101202 102.000124202403 -54.241225189283 -4.637126295820 -58.878351485103 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 -681.6055 -681.5694 -681.3164 -531.2864 -530.8457 -530.5509 -530.4518 -530.3252 -530.2467 -530.1826 -191.8736 -35.4600 -34.2123 -34.0756 -31.7630 -30.8564 -30.6086 -30.3784 -30.2215 -29.9602 -29.8311 -17.3344 -17.0712 -16.9084 -16.6185 -16.2942 -16.1707 -16.0686 -16.0043 -15.7249 -15.0724 -14.9180 -13.5396 -13.2151 -13.0642 -12.8071 -12.7153 -12.6047 -12.4917 -12.4348 -12.0716 -11.8681 -11.8003 -11.3942 -11.0646 -10.5830 -10.4782 -10.3241 -10.2022 -10.0824 -10.0495 2.8370 3.8034 4.3537 4.8436 5.0977 6.0393 6.3937 6.6935 7.3498 7.5757 7.9567 8.3537 8.5033 9.0806 9.5685 9.8328 10.4733 10.8864 12.4702 13.0724 13.8594 15.0141 20.9167 21.5193 22.4661 22.9965 23.6350 23.8697 24.1640 24.5784 24.9499 25.3779 25.4998 25.9095 26.3717 26.5270 26.7203 27.4230 27.6968 28.0837 28.1771 28.7107 29.4088 29.9677 30.3846 30.6542 30.9808 31.1089 31.5245 31.7332 32.1607 32.3820 32.5647 32.7497 32.8104 33.2753 33.3578 33.7982 34.0289 34.7955 34.9374 35.2039 35.5086 36.0487 36.5618 36.6948 37.2756 37.7164 37.8057 38.0161 39.9750 41.3104 42.3292 42.8198 44.8614 46.4661 46.5130 46.9934 47.0598 47.6643 47.6919 47.8464 48.0084 48.0299 48.0746 48.2829 48.3226 48.3887 48.4843 48.6039 48.7067 48.9825 49.0893 49.1426 49.2250 49.4970 49.9580 50.2380 50.6111 51.0908 51.9452 52.3622 53.1853 53.4302 53.7763 54.0199 55.4061 56.4027 62.7707 65.4975 66.7466 66.9594 67.3552 67.7732 68.5062 68.7485 70.5339 71.2234 72.7642 73.2300 73.3174 73.9691 74.3195 74.7192 75.8320 78.1289 80.0120 83.8645 87.3809 88.9533 89.2881 270.7883 688.6287 689.8079 691.5505 693.8724 695.1311 696.6079 698.7963 890.0076 890.8936 898.3593 -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 -0.917218 0.504919 0.499863 0.470621 -0.875780 0.484913 -0.766026 0.517403 0.483924 0.482122 -0.937627 0.466402 -0.889240 0.468598 0.468078 -0.896719 0.477841 0.473820 -0.905053 0.461669 0.468092 0.700285 -0.414637 -0.405567 -0.420682 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 8.9172 0.4951 0.5001 0.5294 8.8758 0.5151 8.7660 0.4826 0.5161 0.5179 8.9376 0.5336 8.8892 0.5314 0.5319 8.8967 0.5222 0.5262 8.9051 0.5383 0.5319 4.2997 9.4146 9.4056 9.4207 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 -0.9172 0.5049 0.4999 0.4706 -0.8758 0.4849 -0.7660 0.5174 0.4839 0.4821 -0.9376 0.4664 -0.8892 0.4686 0.4681 -0.8967 0.4778 0.4738 -0.9051 0.4617 0.4681 0.7003 -0.4146 -0.4056 -0.4207 1.6616 0.7660 0.7797 0.8062 1.7264 0.7769 1.8780 0.7586 0.7518 0.7469 1.6328 0.8085 1.6630 0.7924 0.7659 1.6749 0.7923 0.7607 1.6470 0.7737 0.8014 3.6583 0.9883 0.9905 0.9869 1.6616 0.7660 0.7797 0.8062 1.7264 0.7769 1.8780 0.7586 0.7518 0.7469 1.6328 0.8085 1.6630 0.7924 0.7659 1.6749 0.7923 0.7607 1.6470 0.7737 0.8014 3.6583 0.9883 0.9905 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4809 0.5513 0.5582 0.2850 0.2273 0.6358 0.1700 0.6788 0.7506 0.1351 0.1245 0.1925 0.7383 0.9068 0.6543 0.1541 0.7127 0.7669 0.6556 0.7608 0.7687 0.6763 0.8690 0.9597 0.8593 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010077589 -857.950755696874 17.07431 -17.10989 -0.03558 8.23614 -5.86181 2.37433 2.06895 -3.28307 -1.21412 2.66698 6.77893 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:.626,1.4946,1.3888;1.3759,.7308,1.4187;.8165,2.0988,.5853;2.4279,-.5708,.5039;.809,.8014,-2.3147;-.0914,.5211,-2.0895;-1.6087,.2637,1.0217;-.2592,1.0286,1.2209;.8245,.8778,-3.2749;-2.3164,.9094,1.1271;2.309,-.3022,1.4511;1.8089,-1.0512,1.8514;.6724,-2.3015,2.3385;.1154,-2.2239,1.5524;.1546,-1.877,3.0305;1.1214,2.9338,-.662;1.0413,2.2523,-1.3653;.3759,3.5272,-.8043;2.4497,-1.0841,-1.116;1.9078,-1.8786,-1.0715;1.888,-.4363,-1.5857;-1.8478,-.6401,-.0861;-.8546,-1.6388,-.053;-3.1105,-1.2324,-.0068;-1.7586,.0188,-1.3417; 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 807.4267728987 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 1.974e-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:.626,1.4946,1.3888;1.3759,.7308,1.4187;.8165,2.0988,.5853;2.4279,-.5708,.5039;.809,.8014,-2.3147;-.0914,.5211,-2.0895;-1.6087,.2637,1.0217;-.2592,1.0286,1.2209;.8245,.8778,-3.2749;-2.3164,.9094,1.1271;2.309,-.3022,1.4511;1.8089,-1.0512,1.8514;.6724,-2.3015,2.3385;.1154,-2.2239,1.5524;.1546,-1.877,3.0305;1.1214,2.9338,-.662;1.0413,2.2523,-1.3653;.3759,3.5272,-.8043;2.4497,-1.0841,-1.116;1.9078,-1.8786,-1.0715;1.888,-.4363,-1.5857;-1.8478,-.6401,-.0861;-.8546,-1.6388,-.053;-3.1105,-1.2324,-.0068;-1.7586,.0188,-1.3417; 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 1145.7576 GEPOL Surface-area 841.6638 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02786417 807.42677290 -1665.45463707 -2797.78092837 1132.32629129 -0.07668687 -1710.73262031 852.70475613 2.00624262 51.000063828561 51.000063828561 102.000127657123 -54.241239849797 -4.637130032596 -58.878369882393 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 -681.6031 -681.5663 -681.3185 -531.2787 -530.8465 -530.5579 -530.4482 -530.3307 -530.2430 -530.1854 -191.8744 -35.4586 -34.2108 -34.0754 -31.7607 -30.8573 -30.6097 -30.3791 -30.2221 -29.9610 -29.8319 -17.3341 -17.0689 -16.9069 -16.6198 -16.2958 -16.1716 -16.0693 -16.0051 -15.7247 -15.0717 -14.9175 -13.5393 -13.2142 -13.0635 -12.8063 -12.7135 -12.6038 -12.4911 -12.4362 -12.0726 -11.8680 -11.7997 -11.3940 -11.0646 -10.5841 -10.4799 -10.3247 -10.2025 -10.0822 -10.0499 2.8371 3.8031 4.3533 4.8438 5.0968 6.0406 6.3917 6.6951 7.3507 7.5742 7.9610 8.3523 8.5033 9.0811 9.5710 9.8325 10.4737 10.8825 12.4698 13.0714 13.8557 15.0111 20.9158 21.5146 22.4684 23.0009 23.6380 23.8726 24.1645 24.5779 24.9488 25.3776 25.5004 25.9078 26.3704 26.5280 26.7231 27.4202 27.6989 28.0852 28.1748 28.7104 29.4093 29.9685 30.3870 30.6498 30.9781 31.1140 31.5286 31.7355 32.1628 32.3799 32.5656 32.7513 32.8184 33.2768 33.3575 33.7992 34.0294 34.7887 34.9379 35.2019 35.5074 36.0399 36.5592 36.6979 37.2772 37.7142 37.8047 38.0167 39.9762 41.3110 42.3328 42.8201 44.8638 46.4634 46.5111 46.9954 47.0600 47.6615 47.6932 47.8454 48.0066 48.0292 48.0754 48.2834 48.3228 48.3866 48.4827 48.6048 48.7084 48.9798 49.0883 49.1424 49.2213 49.4952 49.9596 50.2414 50.6109 51.0921 51.9459 52.3609 53.1824 53.4313 53.7759 54.0177 55.4079 56.4038 62.7710 65.4929 66.7441 66.9590 67.3621 67.7722 68.5234 68.7451 70.5374 71.2323 72.7606 73.2373 73.3132 73.9550 74.3311 74.7190 75.8337 78.1275 80.0171 83.8619 87.3778 88.9487 89.2847 270.7874 688.6247 689.8063 691.5559 693.8818 695.1300 696.6096 698.8009 890.0079 890.8896 898.3568 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 -0.917188 0.504922 0.499852 0.470598 -0.875729 0.484909 -0.766003 0.517368 0.483935 0.482135 -0.937635 0.466416 -0.889223 0.468570 0.468097 -0.896793 0.477867 0.473837 -0.905068 0.461593 0.468198 0.700405 -0.414766 -0.405659 -0.420638 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 8.9172 0.4951 0.5001 0.5294 8.8757 0.5151 8.7660 0.4826 0.5161 0.5179 8.9376 0.5336 8.8892 0.5314 0.5319 8.8968 0.5221 0.5262 8.9051 0.5384 0.5318 4.2996 9.4148 9.4057 9.4206 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 -0.9172 0.5049 0.4999 0.4706 -0.8757 0.4849 -0.7660 0.5174 0.4839 0.4821 -0.9376 0.4664 -0.8892 0.4686 0.4681 -0.8968 0.4779 0.4738 -0.9051 0.4616 0.4682 0.7004 -0.4148 -0.4057 -0.4206 1.6617 0.7660 0.7797 0.8062 1.7266 0.7769 1.8781 0.7586 0.7518 0.7468 1.6328 0.8085 1.6631 0.7924 0.7659 1.6748 0.7922 0.7607 1.6470 0.7738 0.8013 3.6582 0.9881 0.9904 0.9869 1.6617 0.7660 0.7797 0.8062 1.7266 0.7769 1.8781 0.7586 0.7518 0.7468 1.6328 0.8085 1.6631 0.7924 0.7659 1.6748 0.7922 0.7607 1.6470 0.7738 0.8013 3.6582 0.9881 0.9904 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4808 0.5513 0.5583 0.2851 0.2272 0.6358 0.1700 0.6789 0.7506 0.1352 0.1246 0.1925 0.7383 0.9069 0.6542 0.1542 0.7127 0.7669 0.6555 0.7608 0.7687 0.6761 0.8688 0.9595 0.8594 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010078552 -857.950759656678 17.06748 -17.10327 -0.03579 8.23509 -5.86474 2.37035 2.06233 -3.28269 -1.22036 2.66629 6.77718 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:.626,1.4946,1.3888;1.3759,.7308,1.4187;.8165,2.0988,.5853;2.4279,-.5708,.5039;.809,.8014,-2.3147;-.0914,.5211,-2.0895;-1.6087,.2637,1.0217;-.2592,1.0286,1.2209;.8245,.8778,-3.2749;-2.3164,.9094,1.1271;2.309,-.3022,1.4511;1.8089,-1.0512,1.8514;.6724,-2.3015,2.3385;.1154,-2.2239,1.5524;.1546,-1.877,3.0305;1.1214,2.9338,-.662;1.0413,2.2523,-1.3653;.3759,3.5272,-.8043;2.4497,-1.0841,-1.116;1.9078,-1.8786,-1.0715;1.888,-.4363,-1.5857;-1.8478,-.6401,-.0861;-.8546,-1.6388,-.053;-3.1105,-1.2324,-.0068;-1.7586,.0188,-1.3417; 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 807.4267728987 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 1.974e-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:.626,1.4946,1.3888;1.3759,.7308,1.4187;.8165,2.0988,.5853;2.4279,-.5708,.5039;.809,.8014,-2.3147;-.0914,.5211,-2.0895;-1.6087,.2637,1.0217;-.2592,1.0286,1.2209;.8245,.8778,-3.2749;-2.3164,.9094,1.1271;2.309,-.3022,1.4511;1.8089,-1.0512,1.8514;.6724,-2.3015,2.3385;.1154,-2.2239,1.5524;.1546,-1.877,3.0305;1.1214,2.9338,-.662;1.0413,2.2523,-1.3653;.3759,3.5272,-.8043;2.4497,-1.0841,-1.116;1.9078,-1.8786,-1.0715;1.888,-.4363,-1.5857;-1.8478,-.6401,-.0861;-.8546,-1.6388,-.053;-3.1105,-1.2324,-.0068;-1.7586,.0188,-1.3417; 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 1145.7576 GEPOL Surface-area 841.6638 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02788623 807.42677290 -1665.45465913 -2797.78113046 1132.32647133 -0.07668695 -1710.73291327 852.70502704 2.00624232 51.000063835962 51.000063835962 102.000127671924 -54.241206421115 -4.637129109582 -58.878335530697 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6060 -681.5693 -681.3173 -531.2862 -530.8471 -530.5514 -530.4501 -530.3267 -530.2460 -530.1833 -191.8749 -35.4593 -34.2119 -34.0756 -31.7625 -30.8574 -30.6093 -30.3784 -30.2219 -29.9606 -29.8315 -17.3346 -17.0701 -16.9081 -16.6199 -16.2945 -16.1720 -16.0684 -16.0056 -15.7249 -15.0721 -14.9179 -13.5392 -13.2142 -13.0637 -12.8070 -12.7141 -12.6040 -12.4915 -12.4366 -12.0727 -11.8685 -11.8003 -11.3945 -11.0645 -10.5840 -10.4791 -10.3243 -10.2025 -10.0825 -10.0497 2.8370 3.8030 4.3535 4.8441 5.0968 6.0406 6.3916 6.6949 7.3507 7.5741 7.9607 8.3523 8.5036 9.0810 9.5712 9.8322 10.4734 10.8822 12.4695 13.0712 13.8555 15.0107 20.9158 21.5144 22.4680 23.0008 23.6380 23.8720 24.1647 24.5785 24.9486 25.3776 25.5004 25.9080 26.3707 26.5279 26.7228 27.4200 27.6989 28.0850 28.1750 28.7101 29.4093 29.9683 30.3869 30.6498 30.9778 31.1138 31.5285 31.7357 32.1626 32.3799 32.5655 32.7512 32.8186 33.2768 33.3577 33.7991 34.0294 34.7885 34.9377 35.2017 35.5072 36.0396 36.5590 36.6975 37.2771 37.7138 37.8045 38.0164 39.9761 41.3109 42.3325 42.8199 44.8635 46.4627 46.5108 46.9940 47.0588 47.6620 47.6929 47.8453 48.0067 48.0300 48.0753 48.2837 48.3230 48.3877 48.4826 48.6044 48.7088 48.9803 49.0883 49.1424 49.2209 49.4955 49.9582 50.2412 50.6108 51.0923 51.9460 52.3608 53.1825 53.4313 53.7761 54.0175 55.4078 56.4035 62.7710 65.4926 66.7438 66.9588 67.3620 67.7720 68.5236 68.7454 70.5371 71.2326 72.7605 73.2373 73.3134 73.9546 74.3313 74.7188 75.8343 78.1267 80.0164 83.8619 87.3773 88.9485 89.2840 270.7870 688.6242 689.8070 691.5556 693.8810 695.1326 696.6109 698.7977 890.0054 890.8894 898.3554 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 -0.917240 0.504934 0.499848 0.470604 -0.875721 0.484898 -0.765965 0.517376 0.483951 0.482123 -0.937604 0.466386 -0.889240 0.468598 0.468092 -0.896761 0.477865 0.473825 -0.905098 0.461613 0.468194 0.700417 -0.414797 -0.405669 -0.420628 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 8.9172 0.4951 0.5002 0.5294 8.8757 0.5151 8.7660 0.4826 0.5160 0.5179 8.9376 0.5336 8.8892 0.5314 0.5319 8.8968 0.5221 0.5262 8.9051 0.5384 0.5318 4.2996 9.4148 9.4057 9.4206 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 -0.9172 0.5049 0.4998 0.4706 -0.8757 0.4849 -0.7660 0.5174 0.4840 0.4821 -0.9376 0.4664 -0.8892 0.4686 0.4681 -0.8968 0.4779 0.4738 -0.9051 0.4616 0.4682 0.7004 -0.4148 -0.4057 -0.4206 1.6616 0.7660 0.7797 0.8062 1.7266 0.7769 1.8781 0.7586 0.7518 0.7469 1.6329 0.8086 1.6631 0.7924 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