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:-.1712,2.3928,-.5548;-.175,2.6599,.4225;.8484,2.3164,-.8581;-1.0514,2.8367,2.2779;2.639,-.3454,-.6618;2.2278,-.4253,.2053;-1.1967,.0313,-.5645;-.5864,1.4692,-.5911;1.9983,-.7866,-1.2716;-2.0534,.0458,-1.0087;-.1417,2.9319,1.9706;.305,2.1482,2.3206;.1267,-3.7631,-.9236;.8953,-3.913,-.3601;-.49,-3.2829,-.355;2.1819,2.177,-1.2558;2.725,2.7253,-.6765;2.4165,1.2306,-1.032;.737,-1.4129,-2.2584;.0319,-.8753,-1.8663;.5794,-2.3024,-1.8768;-1.258,-.6269,.7395;-2.2318,-.0433,1.557;-1.5707,-1.999,.604;.001,-.5115,1.3407; 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 798.1778344449 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 1.965e-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:-.1712,2.3928,-.5548;-.175,2.6599,.4225;.8484,2.3164,-.8581;-1.0514,2.8367,2.2779;2.639,-.3454,-.6618;2.2278,-.4253,.2053;-1.1967,.0313,-.5645;-.5864,1.4692,-.5911;1.9983,-.7866,-1.2716;-2.0534,.0458,-1.0087;-.1417,2.9319,1.9706;.305,2.1482,2.3206;.1267,-3.7631,-.9236;.8953,-3.913,-.3601;-.49,-3.2829,-.355;2.1819,2.177,-1.2558;2.725,2.7253,-.6765;2.4165,1.2306,-1.032;.737,-1.4129,-2.2584;.0319,-.8753,-1.8663;.5794,-2.3024,-1.8768;-1.258,-.6269,.7395;-2.2318,-.0433,1.557;-1.5707,-1.999,.604;.001,-.5115,1.3407; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1155.5262 GEPOL Surface-area 858.4474 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02058078 798.17783444 -1656.19841522 -2779.12202538 1122.92361016 -0.07972781 -1710.71755676 852.69697599 2.00624326 50.999950052964 50.999950052964 101.999900105928 -54.238156710523 -4.634427630011 -58.872584340534 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 -681.5400 -681.4360 -681.2985 -531.4803 -530.9771 -530.6630 -530.3823 -530.3577 -530.2013 -529.9845 -191.8531 -35.4116 -34.1379 -34.0432 -31.9886 -30.8615 -30.6258 -30.4055 -30.1586 -29.9726 -29.6680 -17.3030 -17.1942 -17.1140 -16.4273 -16.3727 -16.2124 -15.9199 -15.7795 -15.6045 -15.0417 -14.9024 -13.6667 -13.1786 -12.9224 -12.7933 -12.6748 -12.5589 -12.5426 -12.3199 -12.2676 -11.8176 -11.7332 -11.3188 -11.0832 -10.7531 -10.5704 -10.1806 -10.1118 -10.1011 -9.8751 2.8551 3.6384 4.3441 4.4744 5.0583 5.9343 6.2821 6.4643 6.8994 7.6158 8.0172 8.3998 8.6463 9.1138 9.4419 9.5380 10.3626 11.0468 12.4561 13.3586 13.7188 15.1286 20.8587 21.7802 22.5276 22.7237 23.4251 23.7682 24.2711 24.4382 24.8471 25.3607 25.7210 26.2090 26.3481 26.4569 26.9045 27.1940 27.6654 27.9059 28.1611 28.6587 29.0022 29.2278 29.9285 30.5686 30.8378 31.2607 31.3499 31.5929 31.9706 32.1318 32.3532 32.7074 32.9056 33.0838 33.2360 33.6902 33.9231 34.3220 35.0959 35.5470 35.8163 36.2491 36.6246 36.7178 37.3794 37.8105 38.5752 38.6986 39.9549 40.1138 41.5805 42.2654 45.2138 46.3358 46.7092 46.8647 46.9273 47.2912 47.6654 47.8576 47.9402 47.9812 48.0895 48.1137 48.3810 48.4513 48.5844 48.6049 48.8431 48.9216 49.0777 49.2679 49.3619 49.4472 49.5513 49.9590 50.4232 50.8377 52.0712 52.4634 52.7691 53.4858 54.0519 54.2697 55.5187 57.0450 62.5121 64.6549 66.3463 66.7023 67.4875 67.6278 68.0506 69.1518 69.5618 70.6263 72.1146 72.6835 73.2204 73.9934 74.5117 74.6247 75.7026 77.8439 79.6541 84.3656 87.6394 88.8952 89.2769 270.7620 688.2414 688.6972 691.6619 693.7810 695.1823 696.2340 698.3154 890.6718 890.9969 899.1083 -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 -0.907145 0.505176 0.511225 0.484390 -0.914153 0.457453 -0.770850 0.522714 0.461913 0.485873 -0.857502 0.482949 -0.894263 0.465629 0.467489 -0.903711 0.478885 0.480485 -0.930630 0.459802 0.452947 0.695026 -0.407782 -0.415008 -0.410913 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 8.9071 0.4948 0.4888 0.5156 8.9142 0.5425 8.7709 0.4773 0.5381 0.5141 8.8575 0.5171 8.8943 0.5344 0.5325 8.9037 0.5211 0.5195 8.9306 0.5402 0.5471 4.3050 9.4078 9.4150 9.4109 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 -0.9071 0.5052 0.5112 0.4844 -0.9142 0.4575 -0.7709 0.5227 0.4619 0.4859 -0.8575 0.4829 -0.8943 0.4656 0.4675 -0.9037 0.4789 0.4805 -0.9306 0.4598 0.4529 0.6950 -0.4078 -0.4150 -0.4109 1.6818 0.7724 0.7595 0.7510 1.6378 0.7850 1.8903 0.7526 0.8150 0.7448 1.7228 0.7551 1.6523 0.7680 0.7945 1.6681 0.7563 0.7964 1.6199 0.8013 0.8204 3.6729 0.9889 0.9928 0.9849 1.6818 0.7724 0.7595 0.7510 1.6378 0.7850 1.8903 0.7526 0.8150 0.7448 1.7228 0.7551 1.6523 0.7680 0.7945 1.6681 0.7563 0.7964 1.6199 0.8013 0.8204 3.6729 0.9889 0.9928 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5707 0.4875 0.5536 0.2007 0.2709 0.7494 0.7611 0.6445 0.1915 0.1933 0.7368 0.8316 0.1717 0.7465 0.7700 0.7101 0.1422 0.7553 0.6033 0.7145 0.6801 0.9547 0.8769 0.9188 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009902715 -857.947097942858 12.29710 -11.63853 0.65858 7.44114 -4.92798 2.51317 -8.33981 9.71785 1.37804 2.94087 7.47510 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:-.1726,2.3937,-.5545;-.1671,2.6539,.4254;.8432,2.313,-.868;-1.0515,2.8316,2.281;2.6391,-.3471,-.663;2.2293,-.4285,.2047;-1.197,.028,-.57;-.5919,1.4702,-.5936;1.9963,-.7859,-1.2719;-2.0537,.0448,-1.0124;-.143,2.9306,1.9723;.3109,2.1585,2.332;.1308,-3.7646,-.9225;.8986,-3.9099,-.3604;-.4892,-3.2886,-.3532;2.1821,2.174,-1.2552;2.7229,2.7237,-.6759;2.4181,1.2287,-1.0291;.736,-1.4094,-2.2575;.0308,-.8719,-1.865;.58,-2.2963,-1.8725;-1.2593,-.6255,.7369;-2.2305,-.0385,1.5548;-1.5757,-1.9985,.605;.0004,-.5082,1.3354; 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 798.2100981996 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 1.973e-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:-.1726,2.3937,-.5545;-.1671,2.6539,.4254;.8432,2.313,-.868;-1.0515,2.8316,2.281;2.6391,-.3471,-.663;2.2293,-.4285,.2047;-1.197,.028,-.57;-.5919,1.4702,-.5936;1.9963,-.7859,-1.2719;-2.0537,.0448,-1.0124;-.143,2.9306,1.9723;.3109,2.1585,2.332;.1308,-3.7646,-.9225;.8986,-3.9099,-.3604;-.4892,-3.2886,-.3532;2.1821,2.174,-1.2552;2.7229,2.7237,-.6759;2.4181,1.2287,-1.0291;.736,-1.4094,-2.2575;.0308,-.8719,-1.865;.58,-2.2963,-1.8725;-1.2593,-.6255,.7369;-2.2305,-.0385,1.5548;-1.5757,-1.9985,.605;.0004,-.5082,1.3354; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1155.6628 GEPOL Surface-area 858.7530 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02056690 798.21009820 -1656.23066510 -2779.19151451 1122.96084941 -0.07969213 -1710.72293026 852.70236336 2.00623688 50.999952388111 50.999952388111 101.999904776221 -54.239028141385 -4.634438639154 -58.873466780539 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 -681.5353 -681.4334 -681.3021 -531.4865 -530.9751 -530.6512 -530.3899 -530.3554 -530.1986 -529.9848 -191.8582 -35.4063 -34.1350 -34.0422 -31.9798 -30.8739 -30.6266 -30.4141 -30.1667 -29.9776 -29.6747 -17.2913 -17.1924 -17.1101 -16.4485 -16.3697 -16.2133 -15.9185 -15.7866 -15.6096 -15.0388 -14.8998 -13.6710 -13.1809 -12.9212 -12.7901 -12.6733 -12.5610 -12.5424 -12.3219 -12.2690 -11.8190 -11.7329 -11.3188 -11.0856 -10.7598 -10.5624 -10.1848 -10.1163 -10.1003 -9.8790 2.8611 3.6431 4.3479 4.4771 5.0652 5.9476 6.2896 6.4624 6.8883 7.6117 8.0185 8.4029 8.6560 9.1058 9.4369 9.5342 10.3539 11.0293 12.4358 13.3391 13.7148 15.1177 20.8726 21.8084 22.5360 22.7192 23.4207 23.7700 24.2629 24.4343 24.8536 25.3636 25.7282 26.2250 26.3582 26.4649 26.9093 27.1908 27.6674 27.9022 28.1555 28.6723 29.0103 29.2442 29.9378 30.5833 30.8519 31.2500 31.3569 31.5952 31.9625 32.1328 32.3594 32.7267 32.9164 33.0803 33.2256 33.7083 33.9256 34.3181 35.0986 35.5491 35.8180 36.2538 36.6040 36.6949 37.3658 37.7949 38.5796 38.7085 39.9531 40.0890 41.5677 42.2644 45.2101 46.3465 46.6787 46.8628 46.9288 47.2858 47.6661 47.8548 47.9341 47.9809 48.0822 48.1075 48.3752 48.4403 48.5777 48.6029 48.8460 48.9146 49.0867 49.2447 49.3637 49.4277 49.5349 49.9435 50.3883 50.8428 52.0711 52.4570 52.7699 53.4811 54.0700 54.2742 55.5245 57.0329 62.4861 64.7096 66.3465 66.7047 67.4830 67.6462 68.0691 69.1838 69.5899 70.6075 72.1726 72.6725 73.1888 73.9642 74.5246 74.6482 75.7563 77.7594 79.6093 84.3491 87.6220 88.9150 89.2301 270.7370 688.2326 688.6824 691.6553 693.7807 695.2049 696.2463 698.2902 890.6549 890.9951 899.1038 -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 -0.906941 0.505506 0.511248 0.484577 -0.914272 0.457421 -0.770968 0.522646 0.461962 0.485886 -0.857551 0.482968 -0.894028 0.465549 0.467366 -0.904067 0.478660 0.480408 -0.930733 0.460190 0.452809 0.695641 -0.407668 -0.415990 -0.410618 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 8.9069 0.4945 0.4888 0.5154 8.9143 0.5426 8.7710 0.4774 0.5380 0.5141 8.8576 0.5170 8.8940 0.5345 0.5326 8.9041 0.5213 0.5196 8.9307 0.5398 0.5472 4.3044 9.4077 9.4160 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 -0.9069 0.5055 0.5112 0.4846 -0.9143 0.4574 -0.7710 0.5226 0.4620 0.4859 -0.8576 0.4830 -0.8940 0.4655 0.4674 -0.9041 0.4787 0.4804 -0.9307 0.4602 0.4528 0.6956 -0.4077 -0.4160 -0.4106 1.6826 0.7719 0.7598 0.7509 1.6376 0.7850 1.8906 0.7525 0.8150 0.7447 1.7226 0.7548 1.6524 0.7680 0.7944 1.6675 0.7566 0.7964 1.6200 0.8011 0.8205 3.6722 0.9892 0.9914 0.9853 1.6826 0.7719 0.7598 0.7509 1.6376 0.7850 1.8906 0.7525 0.8150 0.7447 1.7226 0.7548 1.6524 0.7680 0.7944 1.6675 0.7566 0.7964 1.6200 0.8011 0.8205 3.6722 0.9892 0.9914 0.9853 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5703 0.4886 0.5535 0.2004 0.2701 0.7493 0.7612 0.6441 0.1917 0.1934 0.7368 0.8306 0.1721 0.7467 0.7700 0.7109 0.1417 0.7555 0.6032 0.7136 0.6807 0.9548 0.8763 0.9195 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009902907 -857.947136067566 12.31118 -11.65158 0.65960 7.42490 -4.90856 2.51635 -8.31241 9.70647 1.39406 2.95135 7.50174 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:-.1737,2.393,-.5532;-.1772,2.6474,.4289;.8441,2.3084,-.8549;-1.0481,2.8315,2.287;2.64,-.3489,-.6632;2.2306,-.4306,.2048;-1.1983,.0252,-.5773;-.5935,1.4685,-.5998;1.9958,-.7863,-1.2713;-2.0552,.0443,-1.0183;-.1415,2.9315,1.9733;.3192,2.1695,2.3418;.1367,-3.7668,-.9204;.9048,-3.9078,-.3597;-.4859,-3.2948,-.3506;2.1804,2.1703,-1.2577;2.7242,2.7194,-.6812;2.4188,1.2253,-1.0337;.7347,-1.4035,-2.2547;.0285,-.8678,-1.8609;.5787,-2.29,-1.8713;-1.2616,-.6237,.7326;-2.231,-.0338,1.5502;-1.5818,-1.9976,.6036;-.0017,-.5054,1.3293; 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 798.2797057633 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 1.980e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.1737,2.393,-.5532;-.1772,2.6474,.4289;.8441,2.3084,-.8549;-1.0481,2.8315,2.287;2.64,-.3489,-.6632;2.2306,-.4306,.2048;-1.1983,.0252,-.5773;-.5935,1.4685,-.5998;1.9958,-.7863,-1.2713;-2.0552,.0443,-1.0183;-.1415,2.9315,1.9733;.3192,2.1695,2.3418;.1367,-3.7668,-.9204;.9048,-3.9078,-.3597;-.4859,-3.2948,-.3506;2.1804,2.1703,-1.2577;2.7242,2.7194,-.6812;2.4188,1.2253,-1.0337;.7347,-1.4035,-2.2547;.0285,-.8678,-1.8609;.5787,-2.29,-1.8713;-1.2616,-.6237,.7326;-2.231,-.0338,1.5502;-1.5818,-1.9976,.6036;-.0017,-.5054,1.3293; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1774 GEPOL Volume 1155.8911 GEPOL Surface-area 859.0377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02055302 798.27970576 -1656.30025878 -2779.33891232 1123.03865354 -0.07976654 -1710.72583030 852.70527729 2.00623343 50.999955733131 50.999955733131 101.999911466262 -54.239476338082 -4.634456913779 -58.873933251861 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 -681.5254 -681.4380 -681.3069 -531.4967 -530.9708 -530.6428 -530.3962 -530.3503 -530.1938 -529.9852 -191.8636 -35.4021 -34.1324 -34.0419 -31.9817 -30.8806 -30.6268 -30.4170 -30.1723 -29.9805 -29.6778 -17.2833 -17.1925 -17.1081 -16.4621 -16.3662 -16.2099 -15.9138 -15.7925 -15.6118 -15.0355 -14.8989 -13.6717 -13.1811 -12.9188 -12.7857 -12.6743 -12.5680 -12.5412 -12.3223 -12.2686 -11.8201 -11.7334 -11.3189 -11.0875 -10.7630 -10.5673 -10.1872 -10.1195 -10.0958 -9.8800 2.8671 3.6455 4.3519 4.4782 5.0733 5.9590 6.2978 6.4582 6.8785 7.6061 8.0179 8.4087 8.6549 9.1015 9.4395 9.5257 10.3595 11.0046 12.4182 13.3173 13.7155 15.1082 20.8817 21.7886 22.5434 22.7655 23.4321 23.7682 24.2633 24.4399 24.8581 25.3574 25.7353 26.2341 26.3667 26.4699 26.9269 27.2265 27.6731 27.9027 28.1532 28.6906 29.0102 29.2529 29.9464 30.6032 30.8683 31.2308 31.3572 31.5995 31.9529 32.1264 32.3608 32.7314 32.9185 33.0801 33.2159 33.7189 33.9270 34.3145 35.1080 35.5483 35.8067 36.2603 36.5546 36.6898 37.3481 37.7791 38.5705 38.7072 39.9592 40.0577 41.5752 42.2640 45.1978 46.3505 46.6552 46.8556 46.9162 47.2890 47.6628 47.8613 47.9270 47.9830 48.0812 48.0998 48.3671 48.4423 48.5815 48.6072 48.8483 48.9113 49.0988 49.2280 49.3683 49.4335 49.5441 49.9423 50.3654 50.8245 52.0692 52.4641 52.7787 53.4787 54.0759 54.2920 55.5354 57.0242 62.4562 64.7535 66.3479 66.6987 67.4657 67.6516 68.0779 69.2219 69.6241 70.5846 72.2029 72.6679 73.1741 73.9294 74.5268 74.7022 75.7754 77.6622 79.5734 84.3291 87.6049 88.9304 89.1923 270.7129 688.2319 688.6820 691.6587 693.7736 695.2314 696.2526 698.3108 890.6373 890.9977 899.0987 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 -0.906597 0.505918 0.510792 0.484644 -0.914478 0.457280 -0.771183 0.522500 0.462103 0.486006 -0.857362 0.483008 -0.893772 0.465499 0.467063 -0.904112 0.478421 0.480280 -0.930833 0.460744 0.452569 0.696203 -0.407414 -0.417067 -0.410212 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 8.9066 0.4941 0.4892 0.5154 8.9145 0.5427 8.7712 0.4775 0.5379 0.5140 8.8574 0.5170 8.8938 0.5345 0.5329 8.9041 0.5216 0.5197 8.9308 0.5393 0.5474 4.3038 9.4074 9.4171 9.4102 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 -0.9066 0.5059 0.5108 0.4846 -0.9145 0.4573 -0.7712 0.5225 0.4621 0.4860 -0.8574 0.4830 -0.8938 0.4655 0.4671 -0.9041 0.4784 0.4803 -0.9308 0.4607 0.4526 0.6962 -0.4074 -0.4171 -0.4102 1.6830 0.7714 0.7603 0.7508 1.6373 0.7851 1.8909 0.7525 0.8149 0.7446 1.7230 0.7546 1.6522 0.7680 0.7944 1.6672 0.7567 0.7965 1.6202 0.8009 0.8207 3.6716 0.9897 0.9898 0.9859 1.6830 0.7714 0.7603 0.7508 1.6373 0.7851 1.8909 0.7525 0.8149 0.7446 1.7230 0.7546 1.6522 0.7680 0.7944 1.6672 0.7567 0.7965 1.6202 0.8009 0.8207 3.6716 0.9897 0.9898 0.9859 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5696 0.4894 0.5535 0.2006 0.2697 0.7492 0.7614 0.6435 0.1917 0.1935 0.7368 0.8292 0.1726 0.7470 0.7701 0.7120 0.1407 0.7558 0.6034 0.7121 0.6818 0.9552 0.8756 0.9205 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009904251 -857.947166574114 12.33538 -11.67425 0.66112 7.40486 -4.88856 2.51630 -8.26486 9.68563 1.42077 2.96436 7.53481 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:-.175,2.3924,-.5513;-.1726,2.6455,.4315;.8402,2.3076,-.8595;-1.0471,2.8307,2.2879;2.6411,-.3511,-.6633;2.2317,-.433,.2047;-1.1993,.0252,-.5807;-.5948,1.4681,-.5979;1.9954,-.7863,-1.272;-2.0563,.0453,-1.022;-.1408,2.9332,1.9742;.3243,2.1755,2.3475;.1405,-3.7687,-.919;.9098,-3.907,-.3585;-.4829,-3.2982,-.3494;2.1796,2.1676,-1.2583;2.7221,2.7179,-.6816;2.4178,1.223,-1.032;.7323,-1.3996,-2.253;.0262,-.8655,-1.8561;.5782,-2.2872,-1.8716;-1.263,-.623,.7298;-2.2324,-.0323,1.5465;-1.5845,-1.9968,.6008;-.0035,-.5057,1.3267; 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 798.3069418172 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 1.977e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.175,2.3924,-.5513;-.1726,2.6455,.4315;.8402,2.3076,-.8595;-1.0471,2.8307,2.2879;2.6411,-.3511,-.6633;2.2317,-.433,.2047;-1.1993,.0252,-.5807;-.5948,1.4681,-.5979;1.9954,-.7863,-1.272;-2.0563,.0453,-1.022;-.1408,2.9332,1.9742;.3243,2.1755,2.3475;.1405,-3.7687,-.919;.9098,-3.907,-.3585;-.4829,-3.2982,-.3494;2.1796,2.1676,-1.2583;2.7221,2.7179,-.6816;2.4178,1.223,-1.032;.7323,-1.3996,-2.253;.0262,-.8655,-1.8561;.5782,-2.2872,-1.8716;-1.263,-.623,.7298;-2.2324,-.0323,1.5465;-1.5845,-1.9968,.6008;-.0035,-.5057,1.3267; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1155.9144 GEPOL Surface-area 859.1237 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02049992 798.30694182 -1656.32744173 -2779.39824076 1123.07079902 -0.07983607 -1710.72191938 852.70141947 2.00623792 50.999957366101 50.999957366101 101.999914732203 -54.239241182256 -4.634436077978 -58.873677260234 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 -681.5191 -681.4395 -681.3088 -531.5062 -530.9659 -530.6363 -530.3992 -530.3429 -530.1892 -529.9827 -191.8648 -35.4019 -34.1312 -34.0427 -31.9856 -30.8745 -30.6222 -30.4107 -30.1706 -29.9789 -29.6742 -17.2837 -17.1937 -17.1138 -16.4602 -16.3606 -16.2040 -15.9093 -15.7928 -15.6106 -15.0343 -14.8998 -13.6714 -13.1807 -12.9151 -12.7839 -12.6734 -12.5689 -12.5391 -12.3216 -12.2686 -11.8197 -11.7340 -11.3185 -11.0870 -10.7621 -10.5605 -10.1861 -10.1191 -10.0933 -9.8782 2.8681 3.6434 4.3522 4.4764 5.0750 5.9603 6.2991 6.4533 6.8778 7.6037 8.0161 8.4127 8.6536 9.0981 9.4432 9.5281 10.3528 11.0101 12.4130 13.3106 13.7203 15.1107 20.8878 21.8050 22.5466 22.7620 23.4311 23.7681 24.2596 24.4423 24.8627 25.3593 25.7373 26.2364 26.3689 26.4705 26.9231 27.2226 27.6727 27.8981 28.1501 28.6955 29.0124 29.2548 29.9427 30.6105 30.8696 31.2165 31.3569 31.5992 31.9526 32.1267 32.3600 32.7352 32.9196 33.0750 33.2150 33.7260 33.9271 34.3094 35.1146 35.5484 35.8095 36.2641 36.5421 36.6849 37.3451 37.7710 38.5767 38.7020 39.9593 40.0528 41.5808 42.2563 45.2065 46.3492 46.6553 46.8522 46.9169 47.2932 47.6644 47.8639 47.9298 47.9863 48.0860 48.1033 48.3696 48.4454 48.5833 48.6092 48.8478 48.9123 49.0990 49.2293 49.3689 49.4277 49.5396 49.9371 50.3596 50.8270 52.0685 52.4712 52.7864 53.4821 54.0871 54.3076 55.5435 57.0184 62.4459 64.7519 66.3522 66.6919 67.4479 67.6441 68.0798 69.2313 69.6297 70.5954 72.1988 72.6676 73.1659 73.9069 74.5080 74.7102 75.7839 77.6885 79.5585 84.3260 87.6076 88.9300 89.1950 270.7063 688.2344 688.6781 691.6471 693.7681 695.2532 696.2587 698.3042 890.6399 891.0045 899.1118 -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 -0.906628 0.506033 0.510726 0.484653 -0.914529 0.457240 -0.771229 0.522596 0.462107 0.486103 -0.857229 0.483125 -0.893719 0.465522 0.466915 -0.904334 0.478331 0.480195 -0.930854 0.460956 0.452433 0.696185 -0.407251 -0.417319 -0.410026 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 8.9066 0.4940 0.4893 0.5153 8.9145 0.5428 8.7712 0.4774 0.5379 0.5139 8.8572 0.5169 8.8937 0.5345 0.5331 8.9043 0.5217 0.5198 8.9309 0.5390 0.5476 4.3038 9.4073 9.4173 9.4100 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 -0.9066 0.5060 0.5107 0.4847 -0.9145 0.4572 -0.7712 0.5226 0.4621 0.4861 -0.8572 0.4831 -0.8937 0.4655 0.4669 -0.9043 0.4783 0.4802 -0.9309 0.4610 0.4524 0.6962 -0.4073 -0.4173 -0.4100 1.6830 0.7712 0.7605 0.7508 1.6373 0.7851 1.8911 0.7524 0.8149 0.7445 1.7232 0.7544 1.6520 0.7680 0.7944 1.6669 0.7568 0.7966 1.6203 0.8009 0.8207 3.6717 0.9899 0.9894 0.9861 1.6830 0.7712 0.7605 0.7508 1.6373 0.7851 1.8911 0.7524 0.8149 0.7445 1.7232 0.7544 1.6520 0.7680 0.7944 1.6669 0.7568 0.7966 1.6203 0.8009 0.8207 3.6717 0.9899 0.9894 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5692 0.4901 0.5533 0.2008 0.2693 0.7492 0.7615 0.6432 0.1918 0.1937 0.7367 0.8285 0.1728 0.7470 0.7701 0.7124 0.1402 0.7558 0.6033 0.7113 0.6823 0.9554 0.8756 0.9210 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009904761 -857.947107206586 12.35489 -11.68791 0.66698 7.40092 -4.88161 2.51931 -8.23648 9.66811 1.43164 2.97344 7.55789 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:-.1773,2.3911,-.5469;-.1727,2.6435,.4363;.8358,2.3056,-.8576;-1.0428,2.8349,2.2945;2.6424,-.3543,-.6646;2.2359,-.4353,.2047;-1.2022,.0258,-.5875;-.5983,1.4679,-.5963;1.9936,-.7892,-1.271;-2.0595,.0471,-1.0288;-.1383,2.9371,1.9753;.3315,2.1836,2.3524;.1483,-3.7722,-.9168;.9184,-3.908,-.3553;-.4771,-3.3044,-.3476;2.1775,2.1641,-1.2584;2.7219,2.7134,-.6823;2.4164,1.219,-1.0343;.7279,-1.3944,-2.2502;.0219,-.8608,-1.8511;.5774,-2.2822,-1.8677;-1.2657,-.6225,.7233;-2.2343,-.0301,1.5392;-1.5877,-1.9961,.595;-.0061,-.5061,1.3193; 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 798.4201429240 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 1.973e-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 0.024 sec Total time needed 0.036 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:-.1773,2.3911,-.5469;-.1727,2.6435,.4363;.8358,2.3056,-.8576;-1.0428,2.8349,2.2945;2.6424,-.3543,-.6646;2.2359,-.4353,.2047;-1.2022,.0258,-.5875;-.5983,1.4679,-.5963;1.9936,-.7892,-1.271;-2.0595,.0471,-1.0288;-.1383,2.9371,1.9753;.3315,2.1836,2.3524;.1483,-3.7722,-.9168;.9184,-3.908,-.3553;-.4771,-3.3044,-.3476;2.1775,2.1641,-1.2584;2.7219,2.7134,-.6823;2.4164,1.219,-1.0343;.7279,-1.3944,-2.2502;.0219,-.8608,-1.8511;.5774,-2.2822,-1.8677;-1.2657,-.6225,.7233;-2.2343,-.0301,1.5392;-1.5877,-1.9961,.595;-.0061,-.5061,1.3193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1155.9454 GEPOL Surface-area 859.1949 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02060218 798.42014292 -1656.44074511 -2779.64208753 1123.20134242 -0.07994808 -1710.72094739 852.70034520 2.00623930 50.999962541174 50.999962541174 101.999925082348 -54.238956703766 -4.634464012064 -58.873420715830 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 -681.5183 -681.4388 -681.3089 -531.5017 -530.9758 -530.6290 -530.4043 -530.3489 -530.1895 -529.9847 -191.8627 -35.4033 -34.1306 -34.0447 -31.9882 -30.8748 -30.6168 -30.4070 -30.1711 -29.9774 -29.6702 -17.2860 -17.1949 -17.1239 -16.4639 -16.3527 -16.1993 -15.9032 -15.7989 -15.6117 -15.0353 -14.9013 -13.6697 -13.1801 -12.9140 -12.7828 -12.6708 -12.5687 -12.5360 -12.3212 -12.2674 -11.8190 -11.7343 -11.3185 -11.0863 -10.7663 -10.5555 -10.1882 -10.1199 -10.0902 -9.8780 2.8707 3.6387 4.3514 4.4713 5.0768 5.9603 6.3010 6.4428 6.8785 7.5973 8.0143 8.4175 8.6549 9.0961 9.4519 9.5389 10.3522 11.0122 12.4087 13.3039 13.7229 15.1178 20.8963 21.8051 22.5550 22.7728 23.4331 23.7667 24.2547 24.4463 24.8679 25.3529 25.7367 26.2376 26.3683 26.4673 26.9173 27.2242 27.6776 27.8908 28.1444 28.6942 29.0122 29.2496 29.9341 30.6217 30.8699 31.1955 31.3615 31.6022 31.9521 32.1257 32.3555 32.7393 32.9163 33.0666 33.2114 33.7363 33.9261 34.3025 35.1205 35.5413 35.8057 36.2706 36.5184 36.6890 37.3397 37.7592 38.5814 38.6928 39.9581 40.0341 41.5879 42.2457 45.2186 46.3503 46.6593 46.8533 46.9184 47.2945 47.6666 47.8689 47.9282 47.9902 48.0907 48.1054 48.3741 48.4513 48.5852 48.6112 48.8489 48.9177 49.1044 49.2345 49.3742 49.4268 49.5387 49.9445 50.3514 50.8258 52.0628 52.4832 52.7955 53.4898 54.0941 54.3210 55.5655 57.0220 62.4329 64.7504 66.3634 66.6850 67.4188 67.6419 68.0877 69.2448 69.6514 70.6153 72.1853 72.6710 73.1606 73.8802 74.4859 74.7419 75.7906 77.7321 79.5471 84.3207 87.6218 88.9291 89.2059 270.7079 688.2327 688.6633 691.6334 693.7640 695.2865 696.2611 698.3142 890.6496 891.0151 899.1348 -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 -0.906756 0.506367 0.510632 0.484819 -0.914643 0.457157 -0.771780 0.522934 0.462160 0.486311 -0.857180 0.483416 -0.893453 0.465556 0.466669 -0.904669 0.478031 0.479855 -0.931271 0.461677 0.452155 0.695927 -0.406982 -0.417244 -0.409688 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 8.9068 0.4936 0.4894 0.5152 8.9146 0.5428 8.7718 0.4771 0.5378 0.5137 8.8572 0.5166 8.8935 0.5344 0.5333 8.9047 0.5220 0.5201 8.9313 0.5383 0.5478 4.3041 9.4070 9.4172 9.4097 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 -0.9068 0.5064 0.5106 0.4848 -0.9146 0.4572 -0.7718 0.5229 0.4622 0.4863 -0.8572 0.4834 -0.8935 0.4656 0.4667 -0.9047 0.4780 0.4799 -0.9313 0.4617 0.4522 0.6959 -0.4070 -0.4172 -0.4097 1.6828 0.7709 0.7609 0.7506 1.6371 0.7851 1.8908 0.7521 0.8148 0.7444 1.7234 0.7540 1.6520 0.7681 0.7944 1.6663 0.7571 0.7969 1.6201 0.8007 0.8209 3.6721 0.9903 0.9893 0.9866 1.6828 0.7709 0.7609 0.7506 1.6371 0.7851 1.8908 0.7521 0.8148 0.7444 1.7234 0.7540 1.6520 0.7681 0.7944 1.6663 0.7571 0.7969 1.6201 0.8007 0.8209 3.6721 0.9903 0.9893 0.9866 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5681 0.4916 0.5526 0.2014 0.2683 0.7490 0.7617 0.6426 0.1920 0.1941 0.7366 0.8263 0.1733 0.7470 0.7701 0.7134 0.1396 0.7561 0.6035 0.7094 0.6830 0.9558 0.8766 0.9220 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009905211 -857.947191757169 12.38202 -11.71315 0.66887 7.39606 -4.87488 2.52118 -8.16945 9.63075 1.46130 2.98984 7.59956 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:-.1864,2.385,-.5262;-.173,2.6316,.4605;.817,2.294,-.8451;-1.0233,2.8444,2.3219;2.6495,-.3733,-.6703;2.2513,-.4554,.2028;-1.2159,.0275,-.6226;-.6158,1.4673,-.5915;1.9858,-.7936,-1.2742;-2.0743,.0568,-1.0633;-.128,2.9591,1.9801;.3768,2.2402,2.3875;.1892,-3.7899,-.9044;.9651,-3.9036,-.3425;-.4482,-3.3395,-.3363;2.1688,2.1429,-1.2611;2.718,2.6965,-.6932;2.4108,1.2001,-1.031;.7049,-1.3689,-2.233;-.0003,-.8421,-1.8177;.5692,-2.2615,-1.8582;-1.2806,-.6203,.6907;-2.2446,-.0181,1.503;-1.6086,-1.992,.565;-.0205,-.5096,1.2825; 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 798.8346709361 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 1.956e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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:-.1864,2.385,-.5262;-.173,2.6316,.4605;.817,2.294,-.8451;-1.0233,2.8444,2.3219;2.6495,-.3733,-.6703;2.2513,-.4554,.2028;-1.2159,.0275,-.6226;-.6158,1.4673,-.5915;1.9858,-.7936,-1.2742;-2.0743,.0568,-1.0633;-.128,2.9591,1.9801;.3768,2.2402,2.3875;.1892,-3.7899,-.9044;.9651,-3.9036,-.3425;-.4482,-3.3395,-.3363;2.1688,2.1429,-1.2611;2.718,2.6965,-.6932;2.4108,1.2001,-1.031;.7049,-1.3689,-2.233;-.0003,-.8421,-1.8177;.5692,-2.2615,-1.8582;-1.2806,-.6203,.6907;-2.2446,-.0181,1.503;-1.6086,-1.992,.565;-.0205,-.5096,1.2825; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1156.0783 GEPOL Surface-area 859.0242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02056736 798.83467094 -1656.85523829 -2780.55139962 1123.69616133 -0.08062112 -1710.70558073 852.68501337 2.00625736 50.999990821351 50.999990821351 101.999981642703 -54.237574648918 -4.634544552635 -58.872119201553 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 -681.4941 -681.4378 -681.3166 -531.5273 -530.9883 -530.5754 -530.4386 -530.3432 -530.1642 -529.9797 -191.8632 -35.4081 -34.1287 -34.0521 -32.0073 -30.8585 -30.5859 -30.3854 -30.1759 -29.9701 -29.6456 -17.3034 -17.2041 -17.1674 -16.4556 -16.3117 -16.1724 -15.8732 -15.8266 -15.6154 -15.0381 -14.9091 -13.6595 -13.1783 -12.8988 -12.7758 -12.6609 -12.5720 -12.5197 -12.3180 -12.2608 -11.8176 -11.7346 -11.3195 -11.0883 -10.7768 -10.5283 -10.1954 -10.1238 -10.0689 -9.8671 2.8845 3.6144 4.3511 4.4516 5.0931 5.9554 6.3156 6.3903 6.8659 7.5689 7.9850 8.4613 8.6736 9.0772 9.4660 9.6064 10.3417 11.0198 12.3690 13.2612 13.7363 15.1424 20.9521 21.7970 22.5903 22.8388 23.4450 23.7502 24.2223 24.4723 24.8927 25.3281 25.7456 26.2378 26.3792 26.4646 26.9009 27.2467 27.6920 27.8576 28.1227 28.7149 29.0102 29.2379 29.8848 30.6789 30.8503 31.0827 31.4146 31.5998 31.9406 32.1300 32.3495 32.7428 32.8969 33.0516 33.1950 33.7466 33.9580 34.2712 35.1665 35.5094 35.7628 36.2031 36.4353 36.7101 37.3148 37.7045 38.5953 38.6558 39.8844 39.9985 41.6329 42.1817 45.2734 46.3445 46.6468 46.8454 46.9109 47.3126 47.6762 47.8976 47.9397 48.0163 48.1150 48.1169 48.3902 48.4930 48.5976 48.6322 48.8476 48.9414 49.1282 49.2416 49.3890 49.4306 49.5464 49.9715 50.3003 50.8226 52.0416 52.5247 52.8635 53.5143 54.1057 54.4094 55.6765 57.0056 62.3414 64.7336 66.4050 66.6204 67.2719 67.6516 68.1516 69.3547 69.7953 70.6789 72.0778 72.6678 73.1021 73.7593 74.4696 74.8856 75.8549 77.8260 79.4484 84.2779 87.6836 88.9215 89.2319 270.6897 688.2342 688.6099 691.5625 693.7247 695.4820 696.3044 698.3386 890.6857 891.0769 899.2524 -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 -0.907270 0.508167 0.509761 0.485479 -0.915138 0.456650 -0.774215 0.524531 0.462191 0.487234 -0.856386 0.484364 -0.891873 0.465337 0.465589 -0.905798 0.476516 0.478321 -0.933497 0.465152 0.450940 0.695328 -0.406025 -0.416826 -0.408532 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 0.4918 0.4902 0.5145 8.9151 0.5433 8.7742 0.4755 0.5378 0.5128 8.8564 0.5156 8.8919 0.5347 0.5344 8.9058 0.5235 0.5217 8.9335 0.5348 0.5491 4.3047 9.4060 9.4168 9.4085 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9073 0.5082 0.5098 0.4855 -0.9151 0.4567 -0.7742 0.5245 0.4622 0.4872 -0.8564 0.4844 -0.8919 0.4653 0.4656 -0.9058 0.4765 0.4783 -0.9335 0.4652 0.4509 0.6953 -0.4060 -0.4168 -0.4085 1.6817 0.7688 0.7633 0.7500 1.6363 0.7851 1.8899 0.7506 0.8147 0.7439 1.7248 0.7525 1.6519 0.7684 0.7939 1.6637 0.7584 0.7984 1.6188 0.7993 0.8215 3.6738 0.9916 0.9891 0.9879 1.6817 0.7688 0.7633 0.7500 1.6363 0.7851 1.8899 0.7506 0.8147 0.7439 1.7248 0.7525 1.6519 0.7684 0.7939 1.6637 0.7584 0.7984 1.6188 0.7993 0.8215 3.6738 0.9916 0.9891 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5627 0.4983 0.5498 0.2042 0.2638 0.7484 0.7629 0.6401 0.1926 0.1955 0.7360 0.8160 0.1757 0.7474 0.7703 0.7182 0.1359 0.7575 0.6045 0.6996 0.6869 0.9574 0.8817 0.9260 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009904665 -857.947088007098 12.53420 -11.85104 0.68316 7.38099 -4.83525 2.54574 -7.83277 9.43986 1.60710 3.08711 7.84682 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:-.182,2.3882,-.5347;-.1727,2.6383,.4503;.8257,2.2999,-.8497;-1.0312,2.8409,2.3094;2.6459,-.3652,-.6681;2.245,-.4478,.2037;-1.2103,.0277,-.6067;-.6082,1.4684,-.5929;1.9883,-.7911,-1.2729;-2.0679,.0534,-1.0479;-.1318,2.9508,1.9781;.3566,2.2161,2.3703;.1725,-3.7823,-.9097;.9455,-3.9038,-.3479;-.4607,-3.325,-.3415;2.173,2.1528,-1.2597;2.7199,2.7044,-.6881;2.4133,1.209,-1.0321;.7143,-1.3815,-2.2402;.0088,-.8527,-1.831;.5726,-2.2728,-1.8639;-1.2746,-.622,.7047;-2.2408,-.0248,1.5192;-1.5996,-1.994,.5763;-.0146,-.5092,1.2986; 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 798.6169396387 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 1.964e-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 0.009 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:-.182,2.3882,-.5347;-.1727,2.6383,.4503;.8257,2.2999,-.8497;-1.0312,2.8409,2.3094;2.6459,-.3652,-.6681;2.245,-.4478,.2037;-1.2103,.0277,-.6067;-.6082,1.4684,-.5929;1.9883,-.7911,-1.2729;-2.0679,.0534,-1.0479;-.1318,2.9508,1.9781;.3566,2.2161,2.3703;.1725,-3.7823,-.9097;.9455,-3.9038,-.3479;-.4607,-3.325,-.3415;2.173,2.1528,-1.2597;2.7199,2.7044,-.6881;2.4133,1.209,-1.0321;.7143,-1.3815,-2.2402;.0088,-.8527,-1.831;.5726,-2.2728,-1.8639;-1.2746,-.622,.7047;-2.2408,-.0248,1.5192;-1.5996,-1.994,.5763;-.0146,-.5092,1.2986; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1155.9273 GEPOL Surface-area 859.2207 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02061641 798.61693964 -1656.63755604 -2780.07601937 1123.43846333 -0.08030883 -1710.71658105 852.69596465 2.00624449 50.999978180080 50.999978180080 101.999956360160 -54.238807487088 -4.634555172128 -58.873362659216 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 -681.5059 -681.4367 -681.3126 -531.5166 -530.9784 -530.5977 -530.4233 -530.3442 -530.1732 -529.9808 -191.8627 -35.4061 -34.1290 -34.0494 -31.9995 -30.8741 -30.6003 -30.3972 -30.1738 -29.9745 -29.6570 -17.2960 -17.2007 -17.1504 -16.4691 -16.3300 -16.1856 -15.8878 -15.8146 -15.6147 -15.0374 -14.9056 -13.6634 -13.1783 -12.9076 -12.7800 -12.6651 -12.5702 -12.5275 -12.3197 -12.2627 -11.8186 -11.7341 -11.3192 -11.0879 -10.7735 -10.5405 -10.1922 -10.1224 -10.0776 -9.8714 2.8805 3.6285 4.3535 4.4618 5.0874 5.9655 6.3109 6.4151 6.8747 7.5824 8.0002 8.4420 8.6661 9.0842 9.4652 9.5751 10.3467 11.0180 12.3861 13.2841 13.7288 15.1317 20.9304 21.7998 22.5746 22.8090 23.4407 23.7614 24.2391 24.4579 24.8838 25.3375 25.7438 26.2454 26.3764 26.4681 26.9103 27.2384 27.6848 27.8731 28.1345 28.7061 29.0123 29.2401 29.9076 30.6575 30.8706 31.1294 31.3912 31.6037 31.9492 32.1272 32.3536 32.7461 32.9093 33.0508 33.2029 33.7513 33.9346 34.2878 35.1464 35.5224 35.7833 36.2505 36.4492 36.6990 37.3237 37.7234 38.5902 38.6703 39.9315 40.0008 41.6143 42.2102 45.2533 46.3441 46.6534 46.8493 46.9137 47.3004 47.6694 47.8862 47.9299 48.0045 48.1009 48.1114 48.3829 48.4747 48.5915 48.6223 48.8483 48.9271 49.1164 49.2389 49.3827 49.4314 49.5415 49.9623 50.3222 50.8280 52.0519 52.5080 52.8352 53.5050 54.1051 54.3631 55.6238 57.0114 62.3799 64.7621 66.3930 66.6482 67.3388 67.6482 68.1256 69.3168 69.7338 70.6507 72.1601 72.6738 73.1374 73.8121 74.4851 74.8175 75.8259 77.7950 79.4908 84.2950 87.6604 88.9212 89.2226 270.6982 688.2382 688.6366 691.5992 693.7400 695.3933 696.2842 698.3256 890.6706 891.0506 899.2016 -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 -0.907140 0.507386 0.510137 0.485213 -0.914937 0.456848 -0.773237 0.523902 0.462135 0.486804 -0.856607 0.483904 -0.892422 0.465385 0.466042 -0.905241 0.477109 0.478949 -0.932614 0.463666 0.451504 0.695625 -0.406537 -0.416649 -0.409227 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 8.9071 0.4926 0.4899 0.5148 8.9149 0.5432 8.7732 0.4761 0.5379 0.5132 8.8566 0.5161 8.8924 0.5346 0.5340 8.9052 0.5229 0.5211 8.9326 0.5363 0.5485 4.3044 9.4065 9.4166 9.4092 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 -0.9071 0.5074 0.5101 0.4852 -0.9149 0.4568 -0.7732 0.5239 0.4621 0.4868 -0.8566 0.4839 -0.8924 0.4654 0.4660 -0.9052 0.4771 0.4789 -0.9326 0.4637 0.4515 0.6956 -0.4065 -0.4166 -0.4092 1.6820 0.7697 0.7623 0.7502 1.6366 0.7851 1.8902 0.7513 0.8148 0.7442 1.7244 0.7531 1.6522 0.7683 0.7941 1.6648 0.7579 0.7978 1.6193 0.7999 0.8212 3.6730 0.9909 0.9897 0.9871 1.6820 0.7697 0.7623 0.7502 1.6366 0.7851 1.8902 0.7513 0.8148 0.7442 1.7244 0.7531 1.6522 0.7683 0.7941 1.6648 0.7579 0.7978 1.6193 0.7999 0.8212 3.6730 0.9909 0.9897 0.9871 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5649 0.4956 0.5509 0.2032 0.2656 0.7487 0.7625 0.6412 0.1922 0.1950 0.7363 0.8202 0.1747 0.7473 0.7703 0.7162 0.1375 0.7570 0.6043 0.7038 0.6852 0.9566 0.8801 0.9241 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009903316 -857.947178726288 12.47028 -11.79544 0.67484 7.39435 -4.86004 2.53431 -7.97794 9.52012 1.54218 3.04244 7.73328 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.607,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.344;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8572,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; 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 798.4558866081 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 1.966e-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 0.009 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.607,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.344;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8572,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1156.0640 GEPOL Surface-area 859.5003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02058408 798.45588661 -1656.47647069 -2779.76298332 1123.28651263 -0.08034582 -1710.72359036 852.70300628 2.00623614 50.999976836315 50.999976836315 101.999953672630 -54.239409555840 -4.634555180642 -58.873964736482 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 -681.5148 -681.4337 -681.3107 -531.5033 -530.9908 -530.6090 -530.4175 -530.3529 -530.1822 -529.9794 -191.8616 -35.4051 -34.1291 -34.0484 -31.9937 -30.8789 -30.6038 -30.4028 -30.1753 -29.9759 -29.6599 -17.2938 -17.1991 -17.1455 -16.4714 -16.3362 -16.1888 -15.8911 -15.8132 -15.6167 -15.0372 -14.9039 -13.6658 -13.1781 -12.9103 -12.7815 -12.6648 -12.5695 -12.5279 -12.3209 -12.2635 -11.8194 -11.7335 -11.3192 -11.0869 -10.7761 -10.5446 -10.1929 -10.1223 -10.0809 -9.8734 2.8802 3.6268 4.3529 4.4627 5.0883 5.9654 6.3079 6.4168 6.8752 7.5844 7.9941 8.4370 8.6664 9.0787 9.4651 9.5753 10.3476 11.0151 12.3853 13.2867 13.7238 15.1278 20.9278 21.7944 22.5739 22.8116 23.4451 23.7654 24.2381 24.4501 24.8799 25.3397 25.7431 26.2471 26.3744 26.4699 26.9079 27.2344 27.6869 27.8729 28.1340 28.6992 29.0109 29.2377 29.9145 30.6587 30.8760 31.1375 31.3892 31.6070 31.9482 32.1272 32.3522 32.7430 32.9077 33.0485 33.2001 33.7463 33.9311 34.2895 35.1441 35.5223 35.7709 36.2424 36.4414 36.6977 37.3186 37.7177 38.5880 38.6590 39.9154 40.0088 41.6100 42.2221 45.2534 46.3425 46.6529 46.8506 46.9176 47.2960 47.6677 47.8817 47.9256 48.0002 48.0934 48.1070 48.3797 48.4732 48.5878 48.6181 48.8501 48.9272 49.1136 49.2356 49.3837 49.4330 49.5365 49.9593 50.3176 50.8309 52.0493 52.5037 52.8318 53.5053 54.1064 54.3580 55.6181 57.0064 62.3778 64.7646 66.3902 66.6409 67.3401 67.6535 68.1245 69.3117 69.7341 70.6415 72.1574 72.6748 73.1478 73.8271 74.4849 74.8088 75.8102 77.7984 79.4943 84.2888 87.6550 88.9188 89.2159 270.6964 688.2273 688.6312 691.5973 693.7347 695.3844 696.2731 698.3290 890.6621 891.0476 899.1908 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 -0.906842 0.507376 0.510130 0.485362 -0.915101 0.456980 -0.773114 0.523692 0.462120 0.486676 -0.856958 0.484021 -0.892509 0.465499 0.466154 -0.905409 0.477291 0.479163 -0.932603 0.463495 0.451573 0.695812 -0.406730 -0.416542 -0.409539 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 8.9068 0.4926 0.4899 0.5146 8.9151 0.5430 8.7731 0.4763 0.5379 0.5133 8.8570 0.5160 8.8925 0.5345 0.5338 8.9054 0.5227 0.5208 8.9326 0.5365 0.5484 4.3042 9.4067 9.4165 9.4095 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9068 0.5074 0.5101 0.4854 -0.9151 0.4570 -0.7731 0.5237 0.4621 0.4867 -0.8570 0.4840 -0.8925 0.4655 0.4662 -0.9054 0.4773 0.4792 -0.9326 0.4635 0.4516 0.6958 -0.4067 -0.4165 -0.4095 1.6825 0.7697 0.7622 0.7501 1.6362 0.7849 1.8902 0.7515 0.8149 0.7442 1.7240 0.7529 1.6523 0.7681 0.7940 1.6647 0.7577 0.7976 1.6192 0.8000 0.8212 3.6728 0.9906 0.9898 0.9866 1.6825 0.7697 0.7622 0.7501 1.6362 0.7849 1.8902 0.7515 0.8149 0.7442 1.7240 0.7529 1.6523 0.7681 0.7940 1.6647 0.7577 0.7976 1.6192 0.8000 0.8212 3.6728 0.9906 0.9898 0.9866 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5651 0.4956 0.5511 0.2029 0.2655 0.7485 0.7624 0.6414 0.1918 0.1950 0.7364 0.8205 0.1746 0.7473 0.7701 0.7161 0.1378 0.7568 0.6045 0.7042 0.6849 0.9564 0.8802 0.9239 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009898403 -857.947194317792 12.47840 -11.79347 0.68493 7.41077 -4.87448 2.53629 -7.97903 9.52615 1.54712 3.04885 7.74956 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.607,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.344;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8572,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; 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 798.4558866081 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 1.966e-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 0.015 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:-.1811,2.389,-.5357;-.1736,2.6395,.4491;.8274,2.3013,-.8491;-1.0321,2.838,2.3099;2.6442,-.3645,-.669;2.2469,-.4478,.2045;-1.2103,.0284,-.6048;-.607,1.4686,-.5937;1.9857,-.7923,-1.2708;-2.0676,.0544,-1.0461;-.1341,2.9527,1.9765;.3595,2.2227,2.3708;.1724,-3.7824,-.9105;.9452,-3.898,-.3479;-.4636,-3.3264,-.344;2.1744,2.1553,-1.2587;2.7218,2.7046,-.6856;2.4141,1.2106,-1.035;.7135,-1.3844,-2.2416;.0082,-.8572,-1.8306;.5741,-2.276,-1.8652;-1.275,-.6237,.7055;-2.241,-.0277,1.5215;-1.6005,-1.9949,.5744;-.0146,-.5121,1.2996; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1156.0640 GEPOL Surface-area 859.5003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02055316 798.45588661 -1656.47643977 -2779.76150923 1123.28506947 -0.08034460 -1710.72161703 852.70106387 2.00623840 50.999976837087 50.999976837087 101.999953674174 -54.239353199009 -4.634553126799 -58.873906325808 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 -681.5114 -681.4348 -681.3111 -531.5096 -530.9853 -530.6037 -530.4185 -530.3486 -530.1775 -529.9792 -191.8623 -35.4049 -34.1288 -34.0482 -31.9955 -30.8770 -30.6024 -30.4016 -30.1745 -29.9753 -29.6591 -17.2946 -17.2003 -17.1462 -16.4697 -16.3350 -16.1880 -15.8898 -15.8127 -15.6163 -15.0369 -14.9039 -13.6656 -13.1775 -12.9089 -12.7810 -12.6646 -12.5696 -12.5274 -12.3201 -12.2627 -11.8191 -11.7334 -11.3189 -11.0871 -10.7748 -10.5436 -10.1921 -10.1219 -10.0793 -9.8729 2.8804 3.6273 4.3534 4.4629 5.0888 5.9661 6.3083 6.4172 6.8751 7.5845 7.9943 8.4375 8.6667 9.0789 9.4654 9.5749 10.3477 11.0149 12.3851 13.2867 13.7236 15.1276 20.9277 21.7944 22.5744 22.8112 23.4453 23.7656 24.2384 24.4506 24.8805 25.3398 25.7436 26.2478 26.3750 26.4705 26.9084 27.2349 27.6876 27.8736 28.1347 28.6995 29.0111 29.2377 29.9147 30.6594 30.8771 31.1383 31.3896 31.6077 31.9490 32.1276 32.3530 32.7433 32.9085 33.0488 33.2005 33.7467 33.9315 34.2898 35.1443 35.5225 35.7710 36.2425 36.4410 36.6978 37.3188 37.7179 38.5883 38.6591 39.9156 40.0087 41.6100 42.2227 45.2532 46.3422 46.6528 46.8496 46.9166 47.2972 47.6684 47.8828 47.9266 48.0014 48.0944 48.1077 48.3805 48.4743 48.5889 48.6193 48.8504 48.9276 49.1138 49.2358 49.3841 49.4337 49.5371 49.9586 50.3178 50.8316 52.0496 52.5040 52.8321 53.5061 54.1068 54.3587 55.6183 57.0063 62.3775 64.7659 66.3902 66.6412 67.3406 67.6536 68.1253 69.3126 69.7347 70.6410 72.1588 72.6748 73.1478 73.8272 74.4854 74.8097 75.8112 77.7974 79.4936 84.2885 87.6551 88.9185 89.2159 270.6958 688.2304 688.6338 691.6013 693.7357 695.3851 696.2759 698.3257 890.6628 891.0484 899.1911 -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 -0.906955 0.507396 0.510141 0.485318 -0.915035 0.456952 -0.773118 0.523713 0.462087 0.486683 -0.856866 0.483995 -0.892449 0.465480 0.466131 -0.905313 0.477266 0.479135 -0.932612 0.463481 0.451579 0.695771 -0.406732 -0.416497 -0.409550 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 8.9070 0.4926 0.4899 0.5147 8.9150 0.5430 8.7731 0.4763 0.5379 0.5133 8.8569 0.5160 8.8924 0.5345 0.5339 8.9053 0.5227 0.5209 8.9326 0.5365 0.5484 4.3042 9.4067 9.4165 9.4096 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 -0.9070 0.5074 0.5101 0.4853 -0.9150 0.4570 -0.7731 0.5237 0.4621 0.4867 -0.8569 0.4840 -0.8924 0.4655 0.4661 -0.9053 0.4773 0.4791 -0.9326 0.4635 0.4516 0.6958 -0.4067 -0.4165 -0.4096 1.6823 0.7697 0.7622 0.7501 1.6363 0.7850 1.8902 0.7514 0.8149 0.7442 1.7241 0.7530 1.6524 0.7682 0.7941 1.6649 0.7577 0.7977 1.6192 0.8001 0.8212 3.6728 0.9906 0.9899 0.9866 1.6823 0.7697 0.7622 0.7501 1.6363 0.7850 1.8902 0.7514 0.8149 0.7442 1.7241 0.7530 1.6524 0.7682 0.7941 1.6649 0.7577 0.7977 1.6192 0.8001 0.8212 3.6728 0.9906 0.9899 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5651 0.4955 0.5511 0.2029 0.2655 0.7486 0.7625 0.6414 0.1918 0.1950 0.7364 0.8205 0.1746 0.7474 0.7701 0.7162 0.1378 0.7568 0.6045 0.7043 0.6849 0.9564 0.8802 0.9239 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009898403 -857.947163396550 12.47840 -11.79329 0.68511 7.41077 -4.87461 2.53616 -7.97903 9.52609 1.54706 3.04875 7.74931