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:.7004,1.4855,1.3369;1.5048,.7621,1.4409;.7893,1.9561,.4361;2.7792,-.4027,.6694;.959,.1511,-2.2073;.8437,.0873,-3.1597;-1.3559,-.1183,1.1602;-.1348,.9255,1.273;.2158,-.3384,-1.8199;-1.9757,.1464,1.8517;2.4043,-.253,1.5765;1.8088,-1.02,1.7523;.4774,-2.1252,1.9829;.5067,-2.6912,1.2055;-.2462,-1.502,1.7887;.8201,2.5777,-.9826;.8636,1.7593,-1.5271;-.0693,2.9202,-1.1234;3.3005,-.5925,-.9228;2.4943,-.3949,-1.441;3.8759,.1631,-1.0771;-2.0218,-.3256,-.1292;-1.1723,-1.1376,-.927;-3.2444,-.9709,.0386;-2.2351,.8773,-.8068; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.9618970556 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 1.943e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.039 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:.7004,1.4855,1.3369;1.5048,.7621,1.4409;.7893,1.9561,.4361;2.7792,-.4027,.6694;.959,.1511,-2.2073;.8437,.0873,-3.1597;-1.3559,-.1183,1.1602;-.1348,.9255,1.273;.2158,-.3384,-1.8199;-1.9757,.1464,1.8517;2.4043,-.253,1.5765;1.8088,-1.02,1.7523;.4774,-2.1252,1.9829;.5067,-2.6912,1.2055;-.2462,-1.502,1.7887;.8201,2.5777,-.9826;.8636,1.7593,-1.5271;-.0693,2.9202,-1.1234;3.3005,-.5925,-.9228;2.4943,-.3949,-1.441;3.8759,.1631,-1.0771;-2.0218,-.3256,-.1292;-1.1723,-1.1376,-.927;-3.2444,-.9709,.0386;-2.2351,.8773,-.8068; 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 1735 GEPOL Volume 1144.6946 GEPOL Surface-area 840.4047 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02871606 808.96189706 -1666.99061312 -2800.50480132 1133.51418820 -0.07402335 -1710.73452107 852.70580501 2.00624238 51.000029578600 51.000029578600 102.000059157200 -54.241339117030 -4.639155509455 -58.880494626485 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 -681.6453 -681.3443 -681.2959 -531.3212 -530.7959 -530.5475 -530.3892 -530.3820 -530.2898 -530.2759 -191.8639 -35.4406 -34.1917 -34.0271 -31.8124 -30.8269 -30.5880 -30.2942 -30.2468 -30.0352 -29.8045 -17.3068 -17.0769 -16.8399 -16.5597 -16.2732 -16.2233 -16.0297 -15.9923 -15.7484 -15.0082 -14.9458 -13.5918 -13.3633 -13.0489 -12.8410 -12.6705 -12.6102 -12.4770 -12.3834 -11.9478 -11.8611 -11.7742 -11.3265 -11.0115 -10.5950 -10.4794 -10.3259 -10.1419 -10.1210 -10.1016 2.8849 3.9403 4.3897 4.8408 4.9788 6.1715 6.5497 7.1598 7.4019 7.6992 7.9356 8.0715 8.5342 9.0335 9.5352 9.7489 10.3182 10.9767 12.3260 13.1593 14.0909 15.1407 20.6721 21.9254 22.5690 22.9836 23.6760 23.7031 24.2604 24.6591 24.9649 25.3315 25.7893 26.2609 26.2875 26.6057 26.8079 27.3840 27.6760 28.0941 28.8407 28.8781 29.2849 30.1739 30.5090 30.7124 31.2850 31.4274 31.5847 31.7208 31.9784 32.2651 32.6025 32.9735 33.3323 33.4249 33.8044 33.9551 34.1763 34.6296 34.9616 35.2081 35.6968 35.7319 36.3518 36.7077 37.3028 37.7728 37.9620 38.4911 39.4448 40.0826 41.3586 42.4440 45.0971 46.2023 46.4602 46.7145 47.0567 47.2044 47.7076 47.7678 47.9329 48.0002 48.1193 48.2136 48.3327 48.4325 48.6020 48.6331 48.7658 48.8394 49.2874 49.3056 49.6849 49.6999 50.0634 50.3331 50.9704 51.4198 52.0193 52.7317 53.1359 53.3795 53.6873 54.6352 55.7887 56.7560 62.3411 65.8694 66.2383 67.3412 67.7409 68.2114 68.3616 69.1035 70.4897 71.2368 72.5778 73.1057 73.5956 73.9251 74.3893 74.7516 75.6582 77.5107 79.6888 84.3428 87.4728 88.9123 89.2282 270.6299 688.7268 689.5514 692.5497 693.7131 695.3819 696.3712 698.6706 890.1521 891.2086 898.8590 -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 -0.912443 0.504817 0.499535 0.473336 -0.881144 0.482448 -0.772596 0.513742 0.488983 0.486500 -0.938690 0.469061 -0.901766 0.463254 0.474786 -0.898433 0.476769 0.472044 -0.903547 0.469621 0.464696 0.704092 -0.423557 -0.402168 -0.409340 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 8.9124 0.4952 0.5005 0.5267 8.8811 0.5176 8.7726 0.4863 0.5110 0.5135 8.9387 0.5309 8.9018 0.5367 0.5252 8.8984 0.5232 0.5280 8.9035 0.5304 0.5353 4.2959 9.4236 9.4022 9.4093 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9124 0.5048 0.4995 0.4733 -0.8811 0.4824 -0.7726 0.5137 0.4890 0.4865 -0.9387 0.4691 -0.9018 0.4633 0.4748 -0.8984 0.4768 0.4720 -0.9035 0.4696 0.4647 0.7041 -0.4236 -0.4022 -0.4093 1.6706 0.7634 0.7804 0.8050 1.7205 0.7531 1.8919 0.7616 0.7751 0.7443 1.6314 0.8068 1.6507 0.7708 0.7908 1.6733 0.7940 0.7643 1.6505 0.7993 0.7680 3.6587 0.9814 0.9972 0.9886 1.6706 0.7634 0.7804 0.8050 1.7205 0.7531 1.8919 0.7616 0.7751 0.7443 1.6314 0.8068 1.6507 0.7708 0.7908 1.6733 0.7940 0.7643 1.6505 0.7993 0.7680 3.6587 0.9814 0.9972 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4649 0.5568 0.5773 0.2989 0.2233 0.6281 0.1752 0.7521 0.6683 0.1367 0.1211 0.1769 0.7355 0.1008 0.8332 0.6464 0.1600 0.7699 0.6852 0.6545 0.7597 0.6768 0.7696 0.8410 0.9658 0.9488 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010315212 -857.949966373532 21.13557 -19.42473 1.71084 3.95372 -2.78862 1.16510 2.06170 -3.52752 -1.46582 2.53635 6.44688 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:.7029,1.4873,1.3394;1.5051,.7585,1.4226;.7802,1.966,.4416;2.7696,-.4188,.6628;.961,.1549,-2.2083;.8421,.094,-3.162;-1.3601,-.1042,1.1595;-.1361,.9329,1.282;.2175,-.3332,-1.8196;-1.983,.1551,1.8486;2.4041,-.2554,1.5714;1.8071,-1.02,1.7604;.4706,-2.126,1.988;.509,-2.6963,1.2133;-.2447,-1.4982,1.7783;.8275,2.5773,-.9788;.8617,1.7609,-1.5258;-.0578,2.9307,-1.1222;3.2982,-.5969,-.928;2.4958,-.3842,-1.4443;3.8828,.1531,-1.0773;-2.0219,-.3303,-.1274;-1.1603,-1.1374,-.9152;-3.2342,-.9957,.0429;-2.2487,.8658,-.8135; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.8341730454 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 1.942e-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:.7029,1.4873,1.3394;1.5051,.7585,1.4226;.7802,1.966,.4416;2.7696,-.4188,.6628;.961,.1549,-2.2083;.8421,.094,-3.162;-1.3601,-.1042,1.1595;-.1361,.9329,1.282;.2175,-.3332,-1.8196;-1.983,.1551,1.8486;2.4041,-.2554,1.5714;1.8071,-1.02,1.7604;.4706,-2.126,1.988;.509,-2.6963,1.2133;-.2447,-1.4982,1.7783;.8275,2.5773,-.9788;.8617,1.7609,-1.5258;-.0578,2.9307,-1.1222;3.2982,-.5969,-.928;2.4958,-.3842,-1.4443;3.8828,.1531,-1.0773;-2.0219,-.3303,-.1274;-1.1603,-1.1374,-.9152;-3.2342,-.9957,.0429;-2.2487,.8658,-.8135; 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 1740 GEPOL Volume 1144.7870 GEPOL Surface-area 840.8395 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02872832 808.83417305 -1666.86290137 -2800.26332534 1133.40042397 -0.07425034 -1710.73650959 852.70778127 2.00624006 51.000037197172 51.000037197172 102.000074394344 -54.241336023343 -4.639127621582 -58.880463644925 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 -681.6417 -681.3447 -681.2994 -531.3220 -530.8068 -530.5473 -530.4005 -530.3672 -530.2960 -530.2707 -191.8555 -35.4383 -34.1867 -34.0291 -31.8112 -30.8253 -30.5881 -30.2932 -30.2459 -30.0372 -29.8085 -17.3111 -17.0732 -16.8410 -16.5565 -16.2672 -16.2114 -16.0275 -15.9893 -15.7449 -15.0109 -14.9412 -13.5917 -13.3618 -13.0405 -12.8408 -12.6645 -12.6129 -12.4760 -12.3871 -11.9459 -11.8644 -11.7773 -11.3281 -11.0123 -10.5988 -10.4803 -10.3317 -10.1424 -10.1244 -10.0972 2.8847 3.9351 4.3872 4.8366 4.9747 6.1709 6.5432 7.1517 7.3906 7.6813 7.9496 8.0811 8.5510 9.0375 9.5286 9.7516 10.3218 10.9939 12.3488 13.1826 14.0827 15.1427 20.6564 21.9109 22.5910 22.9910 23.6763 23.6843 24.2565 24.6730 25.0030 25.3165 25.8013 26.2652 26.2795 26.6028 26.8090 27.3848 27.6950 28.1231 28.8376 28.8587 29.2925 30.1682 30.5403 30.7027 31.2818 31.4010 31.5833 31.7304 31.9754 32.2805 32.5875 32.9837 33.3433 33.4223 33.8153 33.9295 34.1547 34.5958 34.9688 35.2234 35.6369 35.7198 36.3252 36.7007 37.2935 37.7237 37.9834 38.4327 39.4833 40.1445 41.3742 42.4233 45.1322 46.2509 46.4040 46.7201 47.0632 47.1782 47.7091 47.7573 47.9361 48.0017 48.1124 48.2209 48.3317 48.4413 48.6013 48.6369 48.7663 48.8487 49.2666 49.2924 49.7095 49.7301 50.1103 50.3024 50.9601 51.4396 52.0213 52.7444 53.1081 53.3379 53.7307 54.6393 55.7931 56.7721 62.3749 65.8944 66.2685 67.3493 67.7732 68.2665 68.4049 69.0898 70.4591 71.2171 72.6182 73.0744 73.5837 73.9238 74.4332 74.7679 75.5851 77.5542 79.6517 84.3622 87.4882 88.9327 89.1899 270.6520 688.7385 689.5618 692.5589 693.7559 695.4136 696.3419 698.6993 890.1770 891.1718 898.8702 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 -0.912302 0.504512 0.499647 0.473451 -0.881247 0.482694 -0.771786 0.513437 0.489074 0.486289 -0.938223 0.468936 -0.901792 0.463290 0.474869 -0.898306 0.476791 0.472224 -0.903763 0.469820 0.464578 0.703349 -0.423087 -0.402914 -0.409543 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 8.9123 0.4955 0.5004 0.5265 8.8812 0.5173 8.7718 0.4866 0.5109 0.5137 8.9382 0.5311 8.9018 0.5367 0.5251 8.8983 0.5232 0.5278 8.9038 0.5302 0.5354 4.2967 9.4231 9.4029 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 -0.9123 0.5045 0.4996 0.4735 -0.8812 0.4827 -0.7718 0.5134 0.4891 0.4863 -0.9382 0.4689 -0.9018 0.4633 0.4749 -0.8983 0.4768 0.4722 -0.9038 0.4698 0.4646 0.7033 -0.4231 -0.4029 -0.4095 1.6706 0.7633 0.7803 0.8047 1.7205 0.7529 1.8921 0.7619 0.7750 0.7444 1.6320 0.8068 1.6505 0.7709 0.7907 1.6735 0.7940 0.7638 1.6501 0.7991 0.7682 3.6597 0.9817 0.9964 0.9885 1.6706 0.7633 0.7803 0.8047 1.7205 0.7529 1.8921 0.7619 0.7750 0.7444 1.6320 0.8068 1.6505 0.7709 0.7907 1.6735 0.7940 0.7638 1.6501 0.7991 0.7682 3.6597 0.9817 0.9964 0.9885 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4647 0.5565 0.5780 0.2989 0.2237 0.6279 0.1752 0.7519 0.6681 0.1368 0.1215 0.1767 0.7357 0.1001 0.8345 0.6471 0.1594 0.7699 0.6854 0.6544 0.7598 0.6763 0.7698 0.8412 0.9648 0.9492 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 14 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010308684 -857.950046316286 21.11482 -19.40965 1.70517 4.04483 -2.84704 1.19779 2.03199 -3.51110 -1.47911 2.55540 6.49531 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:.7068,1.494,1.3401;1.5017,.7581,1.4331;.7916,1.9622,.4374;2.7545,-.4296,.6482;.9642,.1689,-2.2108;.8389,.1117,-3.1659;-1.3683,-.0753,1.1568;-.1379,.9488,1.285;.2229,-.3203,-1.8189;-1.9972,.1733,1.8422;2.4005,-.2612,1.5609;1.8038,-1.0264,1.7565;.4565,-2.1245,1.9999;.506,-2.7048,1.232;-.2461,-1.4902,1.7674;.8404,2.5846,-.9709;.8649,1.7722,-1.5234;-.0409,2.9496,-1.1162;3.2909,-.6101,-.9386;2.4959,-.3692,-1.4531;3.8955,.1268,-1.0805;-2.0222,-.3436,-.1241;-1.1367,-1.1368,-.8964;-3.2104,-1.0544,.055;-2.287,.8364,-.8285; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.2587249218 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 1.937e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:.7068,1.494,1.3401;1.5017,.7581,1.4331;.7916,1.9622,.4374;2.7545,-.4296,.6482;.9642,.1689,-2.2108;.8389,.1117,-3.1659;-1.3683,-.0753,1.1568;-.1379,.9488,1.285;.2229,-.3203,-1.8189;-1.9972,.1733,1.8422;2.4005,-.2612,1.5609;1.8038,-1.0264,1.7565;.4565,-2.1245,1.9999;.506,-2.7048,1.232;-.2461,-1.4902,1.7674;.8404,2.5846,-.9709;.8649,1.7722,-1.5234;-.0409,2.9496,-1.1162;3.2909,-.6101,-.9386;2.4959,-.3692,-1.4531;3.8955,.1268,-1.0805;-2.0222,-.3436,-.1241;-1.1367,-1.1368,-.8964;-3.2104,-1.0544,.055;-2.287,.8364,-.8285; 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 1753 GEPOL Volume 1144.7166 GEPOL Surface-area 840.8227 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02850933 808.25872492 -1666.28723425 -2799.13053380 1132.84329955 -0.07473737 -1710.71537982 852.68687049 2.00626448 51.000048523931 51.000048523931 102.000097047861 -54.239235147124 -4.638891852707 -58.878126999831 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 -681.6437 -681.3219 -681.2904 -531.3087 -530.8045 -530.5542 -530.3938 -530.3685 -530.2966 -530.2619 -191.8589 -35.4249 -34.1722 -34.0159 -31.8049 -30.8195 -30.5820 -30.2917 -30.2423 -30.0374 -29.8094 -17.3168 -17.0731 -16.8460 -16.5490 -16.2657 -16.1837 -16.0183 -15.9796 -15.7338 -15.0059 -14.9267 -13.5951 -13.3550 -13.0252 -12.8263 -12.6571 -12.6051 -12.4784 -12.3868 -11.9393 -11.8648 -11.7758 -11.3229 -11.0154 -10.5992 -10.4806 -10.3279 -10.1414 -10.1220 -10.0960 2.8809 3.9212 4.3811 4.8308 4.9633 6.1668 6.5307 7.1358 7.3731 7.6580 7.9587 8.0874 8.5704 9.0317 9.5259 9.7811 10.3309 11.0413 12.3742 13.1933 14.0474 15.1270 20.6769 21.9054 22.5827 22.9797 23.6548 23.6700 24.2520 24.6813 25.0465 25.2981 25.8196 26.2713 26.2853 26.5937 26.8037 27.3700 27.6927 28.1557 28.7711 28.8850 29.3056 30.1733 30.5801 30.6865 31.2551 31.3524 31.6027 31.7622 31.9849 32.3061 32.5592 33.0010 33.3504 33.4336 33.8321 33.8890 34.1271 34.6005 34.9842 35.2434 35.5271 35.6937 36.3003 36.6857 37.2833 37.6516 37.9810 38.3460 39.5074 40.2331 41.4385 42.4240 45.1658 46.2827 46.3336 46.7235 47.0794 47.1960 47.6988 47.7462 47.9329 47.9996 48.1137 48.2210 48.3330 48.4373 48.6028 48.6456 48.7825 48.8612 49.2172 49.2912 49.7035 49.7340 50.1304 50.2118 50.9472 51.4665 52.0393 52.7515 53.0532 53.3512 53.6981 54.6827 55.8424 56.7850 62.4011 65.8935 66.2607 67.3043 67.7874 68.2928 68.4500 69.0560 70.4168 71.1372 72.6741 73.0395 73.5200 73.9249 74.4598 74.7968 75.5242 77.7336 79.7129 84.3567 87.4579 88.8913 89.1604 270.6353 688.7641 689.5726 692.5789 693.7598 695.4221 696.3817 698.7041 890.2096 891.1002 898.8617 -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 -0.912744 0.504680 0.499816 0.472998 -0.880866 0.482893 -0.771440 0.513162 0.489008 0.486299 -0.937693 0.468361 -0.900999 0.463366 0.474785 -0.897935 0.477201 0.472709 -0.903892 0.470027 0.464404 0.703664 -0.422342 -0.405027 -0.410435 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 8.9127 0.4953 0.5002 0.5270 8.8809 0.5171 8.7714 0.4868 0.5110 0.5137 8.9377 0.5316 8.9010 0.5366 0.5252 8.8979 0.5228 0.5273 8.9039 0.5300 0.5356 4.2963 9.4223 9.4050 9.4104 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 -0.9127 0.5047 0.4998 0.4730 -0.8809 0.4829 -0.7714 0.5132 0.4890 0.4863 -0.9377 0.4684 -0.9010 0.4634 0.4748 -0.8979 0.4772 0.4727 -0.9039 0.4700 0.4644 0.7037 -0.4223 -0.4050 -0.4104 1.6702 0.7634 0.7798 0.8051 1.7210 0.7528 1.8914 0.7622 0.7750 0.7444 1.6326 0.8070 1.6511 0.7708 0.7906 1.6739 0.7934 0.7631 1.6499 0.7988 0.7684 3.6594 0.9822 0.9938 0.9877 1.6702 0.7634 0.7798 0.8051 1.7210 0.7528 1.8914 0.7622 0.7750 0.7444 1.6326 0.8070 1.6511 0.7708 0.7906 1.6739 0.7934 0.7631 1.6499 0.7988 0.7684 3.6594 0.9822 0.9938 0.9877 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4657 0.5548 0.5786 0.2981 0.2249 0.6277 0.1759 0.7517 0.6683 0.1370 0.1222 0.1765 0.7358 0.8363 0.6483 0.1585 0.7699 0.6867 0.6539 0.7599 0.6753 0.7701 0.8419 0.9620 0.9494 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010290470 -857.950019428336 21.11270 -19.38045 1.73225 4.25008 -3.00087 1.24921 1.98961 -3.48224 -1.49263 2.60560 6.62291 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:.712,1.4974,1.3424;1.5012,.7544,1.424;.7991,1.9732,.4425;2.7532,-.4326,.6398;.9699,.1888,-2.2143;.8392,.1335,-3.1689;-1.3796,-.0464,1.1521;-.1384,.9617,1.2819;.2329,-.3041,-1.8188;-2.0137,.1903,1.8369;2.3981,-.2671,1.5525;1.8022,-1.0332,1.7437;.4453,-2.1177,2.0108;.4935,-2.7093,1.2514;-.2517,-1.4821,1.7697;.8563,2.5949,-.9593;.8801,1.7872,-1.5189;-.0203,2.9684,-1.1117;3.2844,-.6279,-.9472;2.4963,-.364,-1.4626;3.909,.0937,-1.0853;-2.0282,-.3612,-.1211;-1.1182,-1.1317,-.8864;-3.1858,-1.1248,.0745;-2.3486,.7994,-.8427; 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 806.9188119845 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 1.942e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.028 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:.712,1.4974,1.3424;1.5012,.7544,1.424;.7991,1.9732,.4425;2.7532,-.4326,.6398;.9699,.1888,-2.2143;.8392,.1335,-3.1689;-1.3796,-.0464,1.1521;-.1384,.9617,1.2819;.2329,-.3041,-1.8188;-2.0137,.1903,1.8369;2.3981,-.2671,1.5525;1.8022,-1.0332,1.7437;.4453,-2.1177,2.0108;.4935,-2.7093,1.2514;-.2517,-1.4821,1.7697;.8563,2.5949,-.9593;.8801,1.7872,-1.5189;-.0203,2.9684,-1.1117;3.2844,-.6279,-.9472;2.4963,-.364,-1.4626;3.909,.0937,-1.0853;-2.0282,-.3612,-.1211;-1.1182,-1.1317,-.8864;-3.1858,-1.1248,.0745;-2.3486,.7994,-.8427; 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 1755 GEPOL Volume 1145.4875 GEPOL Surface-area 841.6800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02797511 806.91881198 -1664.94678710 -2796.49270337 1131.54591627 -0.07549453 -1710.70135023 852.67337511 2.00627978 51.000031164918 51.000031164918 102.000062329836 -54.237496659021 -4.638483162891 -58.875979821912 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 -681.6501 -681.3048 -681.2826 -531.2961 -530.8223 -530.5635 -530.4029 -530.3549 -530.3221 -530.2631 -191.8775 -35.3983 -34.1548 -33.9836 -31.7969 -30.8277 -30.5875 -30.3004 -30.2408 -30.0292 -29.8135 -17.3100 -17.0611 -16.8520 -16.5556 -16.2696 -16.1856 -16.0116 -15.9841 -15.7182 -14.9883 -14.9031 -13.5952 -13.3535 -13.0086 -12.8116 -12.6422 -12.6030 -12.4802 -12.3869 -11.9338 -11.8605 -11.7699 -11.3141 -11.0129 -10.6059 -10.4818 -10.3322 -10.1441 -10.1241 -10.0986 2.8753 3.9055 4.3732 4.8311 4.9504 6.1705 6.5126 7.1196 7.3500 7.6375 7.9428 8.0871 8.5776 9.0158 9.5329 9.7903 10.3445 11.0505 12.3782 13.1655 13.9689 15.0661 20.6803 21.8664 22.5847 22.9689 23.6483 23.6773 24.2347 24.6854 25.0835 25.2770 25.8318 26.2642 26.2887 26.6107 26.7889 27.3635 27.6891 28.1811 28.7307 28.8944 29.3044 30.1722 30.6169 30.6827 31.2003 31.3098 31.6381 31.7961 32.0083 32.3275 32.5216 33.0137 33.3408 33.4622 33.8082 33.8708 34.0876 34.5845 34.9724 35.2508 35.4455 35.6383 36.2369 36.6576 37.2328 37.5928 37.9443 38.2604 39.5111 40.3702 41.5042 42.4419 45.1557 46.1643 46.3822 46.7274 47.0844 47.1891 47.6872 47.7358 47.9292 47.9986 48.1020 48.2117 48.3326 48.4349 48.5804 48.6479 48.7890 48.8379 49.1486 49.2983 49.6874 49.7409 50.0397 50.1520 50.9296 51.4839 52.0493 52.7354 52.9734 53.3332 53.6953 54.7162 55.8581 56.7412 62.3672 65.8264 66.1759 67.1931 67.7754 68.2101 68.4710 69.0423 70.3520 71.0713 72.6709 72.9851 73.4636 73.8952 74.5226 74.7717 75.5375 77.8332 79.7411 84.2848 87.3233 88.7619 89.1381 270.5428 688.7450 689.5685 692.5401 693.7347 695.3953 696.3739 698.7337 890.2018 890.9772 898.7629 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 -0.912986 0.504634 0.500040 0.473053 -0.880615 0.483244 -0.771144 0.512755 0.488848 0.486118 -0.937679 0.468366 -0.900408 0.463947 0.474691 -0.897842 0.477651 0.473245 -0.904103 0.470099 0.464381 0.707127 -0.421566 -0.408898 -0.412959 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 8.9130 0.4954 0.5000 0.5269 8.8806 0.5168 8.7711 0.4872 0.5112 0.5139 8.9377 0.5316 8.9004 0.5361 0.5253 8.8978 0.5223 0.5268 8.9041 0.5299 0.5356 4.2929 9.4216 9.4089 9.4130 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 -0.9130 0.5046 0.5000 0.4731 -0.8806 0.4832 -0.7711 0.5128 0.4888 0.4861 -0.9377 0.4684 -0.9004 0.4639 0.4747 -0.8978 0.4777 0.4732 -0.9041 0.4701 0.4644 0.7071 -0.4216 -0.4089 -0.4130 1.6699 0.7633 0.7792 0.8052 1.7214 0.7524 1.8910 0.7626 0.7750 0.7446 1.6322 0.8068 1.6515 0.7703 0.7904 1.6742 0.7928 0.7622 1.6497 0.7987 0.7684 3.6551 0.9833 0.9887 0.9850 1.6699 0.7633 0.7792 0.8052 1.7214 0.7524 1.8910 0.7626 0.7750 0.7446 1.6322 0.8068 1.6515 0.7703 0.7904 1.6742 0.7928 0.7622 1.6497 0.7987 0.7684 3.6551 0.9833 0.9887 0.9850 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4663 0.5536 0.5793 0.2974 0.2256 0.6275 0.1762 0.7514 0.6690 0.1370 0.1226 0.1762 0.7361 0.8383 0.6492 0.1575 0.7694 0.6886 0.6535 0.7599 0.6748 0.7701 0.8432 0.9567 0.9478 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010255289 -857.949874855669 21.18412 -19.39775 1.78636 4.49558 -3.19080 1.30478 1.93950 -3.45925 -1.51974 2.68387 6.82186 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:.7082,1.4929,1.3403;1.5018,.7561,1.425;.7965,1.9715,.4417;2.7605,-.427,.6446;.9708,.1843,-2.2129;.8443,.127,-3.1663;-1.3789,-.0626,1.1525;-.1384,.9513,1.2761;.2331,-.3092,-1.8195;-2.009,.1813,1.8396;2.4008,-.2628,1.5556;1.806,-1.0281,1.7469;.4552,-2.1177,2.0057;.4941,-2.7048,1.2437;-.2504,-1.4872,1.7804;.8497,2.5928,-.9628;.8787,1.7826,-1.5191;-.0288,2.9603,-1.114;3.2907,-.6226,-.9432;2.4991,-.374,-1.4599;3.9052,.1046,-1.0855;-2.0317,-.3558,-.1225;-1.1347,-1.1306,-.8985;-3.2011,-1.0946,.0711;-2.3336,.8125,-.8333; 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 807.1519597555 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 1.941e-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 0.023 sec Total time needed 0.035 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:.7082,1.4929,1.3403;1.5018,.7561,1.425;.7965,1.9715,.4417;2.7605,-.427,.6446;.9708,.1843,-2.2129;.8443,.127,-3.1663;-1.3789,-.0626,1.1525;-.1384,.9513,1.2761;.2331,-.3092,-1.8195;-2.009,.1813,1.8396;2.4008,-.2628,1.5556;1.806,-1.0281,1.7469;.4552,-2.1177,2.0057;.4941,-2.7048,1.2437;-.2504,-1.4872,1.7804;.8497,2.5928,-.9628;.8787,1.7826,-1.5191;-.0288,2.9603,-1.114;3.2907,-.6226,-.9432;2.4991,-.374,-1.4599;3.9052,.1046,-1.0855;-2.0317,-.3558,-.1225;-1.1347,-1.1306,-.8985;-3.2011,-1.0946,.0711;-2.3336,.8125,-.8333; 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 1751 GEPOL Volume 1144.8796 GEPOL Surface-area 841.4289 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02819879 807.15195976 -1665.18015855 -2796.94987880 1131.76972025 -0.07518769 -1710.72655399 852.69835520 2.00625056 51.000035059900 51.000035059900 102.000070119799 -54.240748916933 -4.638836245249 -58.879585162182 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 -681.6406 -681.3075 -681.2732 -531.3037 -530.8158 -530.5578 -530.3912 -530.3516 -530.3047 -530.2585 -191.8416 -35.4130 -34.1630 -33.9941 -31.7995 -30.8331 -30.5906 -30.3035 -30.2445 -30.0318 -29.8137 -17.3071 -17.0628 -16.8528 -16.5611 -16.2750 -16.1992 -16.0257 -15.9914 -15.7297 -14.9948 -14.9202 -13.5924 -13.3550 -13.0172 -12.8152 -12.6458 -12.6034 -12.4787 -12.3824 -11.9373 -11.8535 -11.7721 -11.3094 -11.0038 -10.6036 -10.4818 -10.3297 -10.1416 -10.1224 -10.0942 2.8793 3.9148 4.3811 4.8391 4.9602 6.1762 6.5186 7.1441 7.3649 7.6559 7.9432 8.0912 8.5727 9.0314 9.5387 9.7767 10.3458 11.0412 12.4052 13.1937 14.0340 15.1282 20.6814 21.8801 22.5851 22.9742 23.6554 23.6844 24.2496 24.6827 25.0622 25.2899 25.8340 26.2636 26.2853 26.6241 26.7948 27.3769 27.6871 28.1643 28.7657 28.8856 29.2999 30.1662 30.6031 30.6904 31.2244 31.3341 31.6212 31.7970 31.9850 32.3187 32.5321 32.9962 33.3353 33.4572 33.8164 33.8753 34.0925 34.5799 34.9695 35.2470 35.4793 35.6436 36.2678 36.6822 37.2507 37.6563 37.9333 38.3070 39.5023 40.3068 41.5054 42.4574 45.1927 46.3234 46.3866 46.7387 47.0760 47.1922 47.6978 47.7410 47.9336 47.9970 48.1064 48.2127 48.3316 48.4336 48.5851 48.6391 48.7794 48.8398 49.2362 49.3046 49.6936 49.7353 50.0721 50.1848 50.9739 51.4724 52.0400 52.7528 53.0151 53.3416 53.6969 54.7032 55.8467 56.7931 62.4534 65.8755 66.2840 67.2059 67.7723 68.2307 68.4475 69.0448 70.4064 71.1514 72.6826 73.0298 73.4964 73.9341 74.5214 74.7488 75.5775 77.7550 79.7481 84.3582 87.4142 88.9022 89.1730 270.6609 688.7342 689.5671 692.5267 693.7217 695.3885 696.3713 698.7196 890.2372 891.0749 898.8337 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 -0.913066 0.504680 0.500012 0.473078 -0.880241 0.483077 -0.770667 0.512926 0.488657 0.486025 -0.937962 0.468654 -0.900170 0.463865 0.474342 -0.897958 0.477534 0.473094 -0.903844 0.469920 0.464477 0.702653 -0.421546 -0.406251 -0.411289 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 8.9131 0.4953 0.5000 0.5269 8.8802 0.5169 8.7707 0.4871 0.5113 0.5140 8.9380 0.5313 8.9002 0.5361 0.5257 8.8980 0.5225 0.5269 8.9038 0.5301 0.5355 4.2973 9.4215 9.4063 9.4113 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 -0.9131 0.5047 0.5000 0.4731 -0.8802 0.4831 -0.7707 0.5129 0.4887 0.4860 -0.9380 0.4687 -0.9002 0.4639 0.4743 -0.8980 0.4775 0.4731 -0.9038 0.4699 0.4645 0.7027 -0.4215 -0.4063 -0.4113 1.6697 0.7634 0.7793 0.8052 1.7219 0.7525 1.8918 0.7625 0.7751 0.7447 1.6319 0.8067 1.6518 0.7704 0.7908 1.6741 0.7930 0.7624 1.6500 0.7989 0.7683 3.6610 0.9833 0.9918 0.9865 1.6697 0.7634 0.7793 0.8052 1.7219 0.7525 1.8918 0.7625 0.7751 0.7447 1.6319 0.8067 1.6518 0.7704 0.7908 1.6741 0.7930 0.7624 1.6500 0.7989 0.7683 3.6610 0.9833 0.9918 0.9865 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4663 0.5538 0.5788 0.2975 0.2255 0.6277 0.1759 0.7515 0.6697 0.1372 0.1221 0.1765 0.7361 0.8385 0.6488 0.1577 0.7695 0.6889 0.6534 0.7598 0.6755 0.7700 0.8440 0.9601 0.9494 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010256565 -857.950019221155 21.22133 -19.43850 1.78283 4.38990 -3.11854 1.27137 1.96262 -3.47035 -1.50773 2.65859 6.75760 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:.707,1.491,1.3383;1.502,.7567,1.4248;.797,1.971,.44;2.7626,-.4289,.6431;.9761,.1885,-2.213;.8512,.1319,-3.1661;-1.3825,-.0627,1.1485;-.1392,.9485,1.2731;.2376,-.3047,-1.8214;-2.0099,.1813,1.8385;2.4032,-.2613,1.5537;1.8089,-1.025,1.7502;.4587,-2.116,2.0081;.4928,-2.7049,1.2475;-.2495,-1.4872,1.7868;.8503,2.5943,-.962;.8786,1.7832,-1.5176;-.0273,2.9635,-1.1131;3.2955,-.6263,-.9437;2.5053,-.377,-1.4624;3.9139,.0971,-1.087;-2.0408,-.3569,-.1228;-1.1441,-1.1237,-.9066;-3.2046,-1.1018,.0791;-2.3546,.81,-.8305; 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 806.4459366873 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 1.947e-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:.707,1.491,1.3383;1.502,.7567,1.4248;.797,1.971,.44;2.7626,-.4289,.6431;.9761,.1885,-2.213;.8512,.1319,-3.1661;-1.3825,-.0627,1.1485;-.1392,.9485,1.2731;.2376,-.3047,-1.8214;-2.0099,.1813,1.8385;2.4032,-.2613,1.5537;1.8089,-1.025,1.7502;.4587,-2.116,2.0081;.4928,-2.7049,1.2475;-.2495,-1.4872,1.7868;.8503,2.5943,-.962;.8786,1.7832,-1.5176;-.0273,2.9635,-1.1131;3.2955,-.6263,-.9437;2.5053,-.377,-1.4624;3.9139,.0971,-1.087;-2.0408,-.3569,-.1228;-1.1441,-1.1237,-.9066;-3.2046,-1.1018,.0791;-2.3546,.81,-.8305; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1145.0846 GEPOL Surface-area 841.9921 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02803883 806.44593669 -1664.47397552 -2795.55789559 1131.08392007 -0.07536535 -1710.73505472 852.70701589 2.00624015 51.000035850921 51.000035850921 102.000071701843 -54.241593447503 -4.638801742959 -58.880395190462 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 -681.6308 -681.3100 -681.2721 -531.3053 -530.8244 -530.5589 -530.3886 -530.3429 -530.3144 -530.2684 -191.8360 -35.4101 -34.1596 -33.9927 -31.7976 -30.8422 -30.5911 -30.3066 -30.2455 -30.0299 -29.8135 -17.3045 -17.0622 -16.8559 -16.5671 -16.2798 -16.2054 -16.0337 -15.9927 -15.7303 -14.9935 -14.9197 -13.5904 -13.3535 -13.0153 -12.8109 -12.6418 -12.6012 -12.4776 -12.3809 -11.9390 -11.8499 -11.7737 -11.3063 -10.9995 -10.6063 -10.4851 -10.3288 -10.1442 -10.1244 -10.0900 2.8780 3.9101 4.3798 4.8412 4.9583 6.1764 6.5074 7.1468 7.3587 7.6551 7.9321 8.0877 8.5747 9.0267 9.5348 9.7731 10.3490 11.0336 12.4149 13.1952 14.0338 15.1289 20.6877 21.8865 22.5843 22.9730 23.6518 23.6828 24.2540 24.6843 25.0593 25.2790 25.8444 26.2548 26.2824 26.6276 26.7850 27.3772 27.6825 28.1588 28.7660 28.8896 29.3073 30.1687 30.6012 30.6931 31.2170 31.3315 31.6194 31.8021 31.9891 32.3297 32.5276 32.9898 33.3257 33.4566 33.8010 33.8752 34.0774 34.5613 34.9544 35.2421 35.4619 35.6186 36.2535 36.6789 37.2407 37.6633 37.9097 38.2897 39.5050 40.2876 41.5328 42.4746 45.2085 46.3593 46.3862 46.7400 47.0737 47.1995 47.6926 47.7464 47.9309 47.9993 48.1105 48.2120 48.3316 48.4316 48.5745 48.6345 48.7763 48.8345 49.2397 49.3051 49.6870 49.7306 50.0620 50.1893 50.9924 51.4641 52.0248 52.7625 53.0047 53.3401 53.6851 54.6982 55.8375 56.7938 62.4776 65.8808 66.3165 67.1483 67.7528 68.2103 68.4473 69.0188 70.3977 71.1727 72.6899 73.0177 73.4784 73.9416 74.5178 74.7049 75.5846 77.7695 79.7593 84.3646 87.4097 88.9027 89.1885 270.6877 688.7078 689.5561 692.4842 693.6905 695.3858 696.3680 698.7081 890.2476 891.0654 898.8226 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 -0.913285 0.504786 0.500108 0.473107 -0.879803 0.483182 -0.769980 0.512804 0.488429 0.485828 -0.938219 0.468827 -0.899975 0.464061 0.474045 -0.898076 0.477696 0.473194 -0.903997 0.470054 0.464622 0.701563 -0.421291 -0.406384 -0.411297 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 8.9133 0.4952 0.4999 0.5269 8.8798 0.5168 8.7700 0.4872 0.5116 0.5142 8.9382 0.5312 8.9000 0.5359 0.5260 8.8981 0.5223 0.5268 8.9040 0.5299 0.5354 4.2984 9.4213 9.4064 9.4113 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 -0.9133 0.5048 0.5001 0.4731 -0.8798 0.4832 -0.7700 0.5128 0.4884 0.4858 -0.9382 0.4688 -0.9000 0.4641 0.4740 -0.8981 0.4777 0.4732 -0.9040 0.4701 0.4646 0.7016 -0.4213 -0.4064 -0.4113 1.6693 0.7634 0.7791 0.8052 1.7225 0.7524 1.8926 0.7627 0.7753 0.7449 1.6316 0.8065 1.6519 0.7701 0.7909 1.6740 0.7929 0.7623 1.6497 0.7987 0.7682 3.6623 0.9834 0.9914 0.9864 1.6693 0.7634 0.7791 0.8052 1.7225 0.7524 1.8926 0.7627 0.7753 0.7449 1.6316 0.8065 1.6519 0.7701 0.7909 1.6740 0.7929 0.7623 1.6497 0.7987 0.7682 3.6623 0.9834 0.9914 0.9864 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4667 0.5532 0.5787 0.2971 0.2259 0.6278 0.1758 0.7514 0.6707 0.1376 0.1217 0.1767 0.7362 0.8397 0.6490 0.1573 0.7694 0.6898 0.6529 0.7598 0.6757 0.7698 0.8452 0.9597 0.9497 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010236061 -857.950008215518 21.31544 -19.50728 1.80816 4.39551 -3.12690 1.26861 1.96503 -3.46930 -1.50427 2.67239 6.79266 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:.7025,1.4852,1.334;1.5009,.7561,1.4199;.7914,1.9686,.4368;2.7755,-.4223,.6459;.9859,.1907,-2.2109;.8659,.1374,-3.1647;-1.3862,-.0692,1.1432;-.1419,.94,1.2691;.2426,-.2992,-1.8252;-2.0065,.1796,1.8381;2.4075,-.2592,1.5534;1.8147,-1.0242,1.7455;.4653,-2.1165,2.0154;.5,-2.705,1.2545;-.2461,-1.4903,1.7944;.8438,2.5932,-.9622;.8785,1.782,-1.5181;-.0344,2.9597,-1.115;3.3089,-.631,-.9411;2.5177,-.3856,-1.4605;3.9284,.0905,-1.0882;-2.0582,-.3517,-.1234;-1.1699,-1.1119,-.9234;-3.2197,-1.0956,.088;-2.3782,.8191,-.8198; 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 805.2723007023 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7025,1.4852,1.334;1.5009,.7561,1.4199;.7914,1.9686,.4368;2.7755,-.4223,.6459;.9859,.1907,-2.2109;.8659,.1374,-3.1647;-1.3862,-.0692,1.1432;-.1419,.94,1.2691;.2426,-.2992,-1.8252;-2.0065,.1796,1.8381;2.4075,-.2592,1.5534;1.8147,-1.0242,1.7455;.4653,-2.1165,2.0154;.5,-2.705,1.2545;-.2461,-1.4903,1.7944;.8438,2.5932,-.9622;.8785,1.782,-1.5181;-.0344,2.9597,-1.115;3.3089,-.631,-.9411;2.5177,-.3856,-1.4605;3.9284,.0905,-1.0882;-2.0582,-.3517,-.1234;-1.1699,-1.1119,-.9234;-3.2197,-1.0956,.088;-2.3782,.8191,-.8198; 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 1751 GEPOL Volume 1145.4678 GEPOL Surface-area 843.0077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02779420 805.27230070 -1663.30009490 -2793.22094486 1129.92084996 -0.07588652 -1710.73675811 852.70896391 2.00623757 51.000035253877 51.000035253877 102.000070507754 -54.241838151139 -4.638654805114 -58.880492956254 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 -681.6147 -681.3046 -681.2664 -531.3031 -530.8335 -530.5578 -530.3832 -530.3404 -530.3202 -530.2699 -191.8216 -35.4039 -34.1494 -33.9925 -31.7965 -30.8508 -30.5894 -30.3043 -30.2452 -30.0287 -29.8133 -17.2985 -17.0606 -16.8576 -16.5677 -16.2863 -16.2111 -16.0420 -15.9865 -15.7298 -14.9919 -14.9156 -13.5837 -13.3479 -13.0132 -12.8037 -12.6344 -12.5942 -12.4711 -12.3839 -11.9378 -11.8452 -11.7734 -11.2998 -10.9954 -10.6099 -10.4868 -10.3276 -10.1445 -10.1278 -10.0857 2.8734 3.9028 4.3756 4.8414 4.9559 6.1772 6.4823 7.1528 7.3461 7.6549 7.9155 8.0781 8.5743 9.0131 9.5250 9.7725 10.3470 11.0117 12.4215 13.2017 14.0440 15.1367 20.6953 21.8919 22.5869 22.9696 23.6474 23.7043 24.2633 24.6853 25.0644 25.2684 25.8550 26.2624 26.2830 26.6322 26.7722 27.3788 27.6683 28.1517 28.7717 28.9001 29.3151 30.1704 30.5929 30.7027 31.2029 31.3298 31.6084 31.8035 31.9864 32.3381 32.5262 32.9789 33.3059 33.4426 33.7844 33.8720 34.0626 34.5312 34.9076 35.2293 35.4574 35.5930 36.2362 36.6774 37.2455 37.6798 37.8738 38.2942 39.5249 40.2618 41.5584 42.5173 45.2238 46.3823 46.4207 46.7423 47.0712 47.2100 47.6887 47.7564 47.9301 48.0021 48.1158 48.2138 48.3349 48.4356 48.5774 48.6309 48.7755 48.8334 49.2542 49.3115 49.6703 49.7262 50.0576 50.1942 51.0134 51.4361 51.9932 52.7543 52.9906 53.3269 53.6898 54.6882 55.8268 56.7852 62.4949 65.9147 66.3744 67.0832 67.6875 68.2010 68.4190 68.9376 70.3837 71.1454 72.7088 72.9698 73.4222 73.9477 74.4952 74.6285 75.5967 77.8136 79.7300 84.3702 87.4202 88.9109 89.2236 270.7318 688.6629 689.5312 692.4408 693.6461 695.3693 696.3655 698.7059 890.2565 891.0744 898.8202 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 -0.913459 0.504818 0.500233 0.473050 -0.878644 0.483383 -0.769570 0.512693 0.487766 0.485571 -0.938186 0.468682 -0.899414 0.464200 0.473302 -0.898292 0.477837 0.473336 -0.903656 0.469813 0.464796 0.699921 -0.421534 -0.405927 -0.410718 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 8.9135 0.4952 0.4998 0.5270 8.8786 0.5166 8.7696 0.4873 0.5122 0.5144 8.9382 0.5313 8.8994 0.5358 0.5267 8.8983 0.5222 0.5267 8.9037 0.5302 0.5352 4.3001 9.4215 9.4059 9.4107 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 -0.9135 0.5048 0.5002 0.4730 -0.8786 0.4834 -0.7696 0.5127 0.4878 0.4856 -0.9382 0.4687 -0.8994 0.4642 0.4733 -0.8983 0.4778 0.4733 -0.9037 0.4698 0.4648 0.6999 -0.4215 -0.4059 -0.4107 1.6688 0.7635 0.7790 0.8054 1.7239 0.7522 1.8932 0.7629 0.7757 0.7450 1.6314 0.8066 1.6522 0.7698 0.7914 1.6738 0.7928 0.7622 1.6501 0.7988 0.7681 3.6645 0.9826 0.9917 0.9870 1.6688 0.7635 0.7790 0.8054 1.7239 0.7522 1.8932 0.7629 0.7757 0.7450 1.6314 0.8066 1.6522 0.7698 0.7914 1.6738 0.7928 0.7622 1.6501 0.7988 0.7681 3.6645 0.9826 0.9917 0.9870 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4676 0.5522 0.5783 0.2962 0.2268 0.6283 0.1754 0.7512 0.6731 0.1384 0.1207 0.1772 0.7364 0.8405 0.6494 0.1569 0.7694 0.6912 0.6519 0.7596 0.6768 0.7696 0.8469 0.9599 0.9507 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010205475 -857.949994709320 21.49970 -19.63955 1.86016 4.33292 -3.07106 1.26186 1.95577 -3.47828 -1.52252 2.71487 6.90066 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:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.936,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7946;.8376,2.5916,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.387,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; 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 804.6104859717 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 1.959e-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 0.028 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:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.936,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7946;.8376,2.5916,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.387,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1145.8958 GEPOL Surface-area 843.6585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02766309 804.61048597 -1662.63814906 -2791.90449402 1129.26634496 -0.07604417 -1710.73005880 852.70239571 2.00624517 51.000037764021 51.000037764021 102.000075528042 -54.241148171499 -4.638503047076 -58.879651218576 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 -681.6022 -681.3059 -681.2701 -531.3025 -530.8366 -530.5584 -530.3814 -530.3373 -530.3152 -530.2711 -191.8234 -35.3967 -34.1424 -33.9935 -31.7981 -30.8522 -30.5856 -30.3019 -30.2441 -30.0273 -29.8112 -17.2951 -17.0613 -16.8593 -16.5627 -16.2877 -16.2050 -16.0430 -15.9808 -15.7265 -14.9901 -14.9090 -13.5830 -13.3433 -13.0101 -12.8017 -12.6311 -12.5925 -12.4673 -12.3820 -11.9381 -11.8464 -11.7742 -11.2996 -10.9952 -10.6110 -10.4869 -10.3268 -10.1452 -10.1234 -10.0844 2.8715 3.8994 4.3718 4.8401 4.9544 6.1764 6.4642 7.1494 7.3394 7.6542 7.9126 8.0730 8.5746 9.0015 9.5216 9.7740 10.3457 11.0085 12.4127 13.1984 14.0328 15.1214 20.6953 21.8998 22.5918 22.9704 23.6396 23.7032 24.2658 24.6890 25.0633 25.2602 25.8607 26.2546 26.2790 26.6334 26.7659 27.3773 27.6661 28.1490 28.7669 28.9129 29.3291 30.1699 30.5959 30.7076 31.2031 31.3215 31.6089 31.7976 31.9880 32.3458 32.5272 32.9778 33.3012 33.4325 33.7781 33.8637 34.0579 34.5215 34.8846 35.2190 35.4547 35.5823 36.2347 36.6707 37.2498 37.6753 37.8540 38.2809 39.5318 40.2294 41.5577 42.5266 45.2338 46.3708 46.3992 46.7396 47.0716 47.2141 47.6868 47.7634 47.9308 48.0044 48.1195 48.2150 48.3363 48.4371 48.5740 48.6312 48.7737 48.8328 49.2333 49.3002 49.6571 49.7236 50.0512 50.1926 51.0186 51.4222 51.9830 52.7654 52.9886 53.3186 53.6901 54.6751 55.8175 56.7726 62.4659 65.9241 66.3954 67.0576 67.6452 68.1906 68.4055 68.8897 70.3754 71.1338 72.7151 72.9514 73.3756 73.9462 74.4796 74.5928 75.5761 77.8658 79.7145 84.3461 87.4173 88.8946 89.2027 270.7203 688.6402 689.5252 692.4151 693.6281 695.3640 696.3592 698.7128 890.2502 891.0556 898.8124 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 -0.913721 0.504761 0.500311 0.472928 -0.877966 0.483447 -0.769617 0.512761 0.487365 0.485465 -0.938241 0.468631 -0.899126 0.464141 0.472945 -0.898361 0.477885 0.473410 -0.903462 0.469757 0.464837 0.700488 -0.421540 -0.406320 -0.410778 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 8.9137 0.4952 0.4997 0.5271 8.8780 0.5166 8.7696 0.4872 0.5126 0.5145 8.9382 0.5314 8.8991 0.5359 0.5271 8.8984 0.5221 0.5266 8.9035 0.5302 0.5352 4.2995 9.4215 9.4063 9.4108 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9137 0.5048 0.5003 0.4729 -0.8780 0.4834 -0.7696 0.5128 0.4874 0.4855 -0.9382 0.4686 -0.8991 0.4641 0.4729 -0.8984 0.4779 0.4734 -0.9035 0.4698 0.4648 0.7005 -0.4215 -0.4063 -0.4108 1.6683 0.7637 0.7789 0.8054 1.7247 0.7521 1.8932 0.7629 0.7760 0.7450 1.6314 0.8066 1.6524 0.7698 0.7917 1.6737 0.7927 0.7622 1.6502 0.7988 0.7681 3.6637 0.9825 0.9911 0.9871 1.6683 0.7637 0.7789 0.8054 1.7247 0.7521 1.8932 0.7629 0.7760 0.7450 1.6314 0.8066 1.6524 0.7698 0.7917 1.6737 0.7927 0.7622 1.6502 0.7988 0.7681 3.6637 0.9825 0.9911 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 0.4685 0.5517 0.5776 0.2955 0.2272 0.6286 0.1752 0.7512 0.6744 0.1389 0.1202 0.1779 0.7365 0.8401 0.6498 0.1565 0.7696 0.6919 0.6515 0.7595 0.6773 0.7696 0.8480 0.9593 0.9506 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010189119 -857.949997504240 21.60089 -19.71540 1.88549 4.27438 -3.02610 1.24828 1.93655 -3.47014 -1.53359 2.73224 6.94481 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:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.936,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7946;.8376,2.5916,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.387,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; 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 804.6104859717 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 1.959e-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 0.013 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6993,1.483,1.3304;1.499,.7566,1.4173;.7876,1.9671,.4333;2.7769,-.426,.6461;.9928,.1909,-2.2099;.8767,.1408,-3.1647;-1.3861,-.0718,1.1414;-.1438,.936,1.2642;.2456,-.2968,-1.8294;-2.0021,.1788,1.8394;2.4099,-.2571,1.5529;1.8189,-1.0222,1.7514;.4688,-2.1173,2.0174;.5055,-2.7071,1.2573;-.2449,-1.4945,1.7946;.8376,2.5916,-.9637;.876,1.7808,-1.52;-.0417,2.9555,-1.1171;3.3177,-.6338,-.9392;2.5274,-.387,-1.4589;3.9393,.0861,-1.0869;-2.0676,-.3469,-.1224;-1.1843,-1.1022,-.9329;-3.2273,-1.0929,.0938;-2.3929,.8288,-.8084; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1145.8958 GEPOL Surface-area 843.6585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02769064 804.61048597 -1662.63817661 -2791.90640019 1129.26822358 -0.07604415 -1710.73183290 852.70414227 2.00624314 51.000037764986 51.000037764986 102.000075529973 -54.241196336689 -4.638504517191 -58.879700853880 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 -681.6078 -681.3057 -681.2699 -531.2999 -530.8402 -530.5580 -530.3830 -530.3400 -530.3181 -530.2720 -191.8253 -35.3977 -34.1438 -33.9937 -31.7972 -30.8535 -30.5861 -30.3024 -30.2450 -30.0284 -29.8121 -17.2958 -17.0609 -16.8589 -16.5639 -16.2881 -16.2053 -16.0435 -15.9814 -15.7271 -14.9908 -14.9103 -13.5832 -13.3443 -13.0105 -12.8025 -12.6314 -12.5931 -12.4680 -12.3827 -11.9389 -11.8472 -11.7749 -11.3002 -10.9958 -10.6121 -10.4872 -10.3269 -10.1459 -10.1245 -10.0852 2.8712 3.8990 4.3715 4.8397 4.9540 6.1763 6.4634 7.1491 7.3392 7.6540 7.9123 8.0725 8.5744 9.0012 9.5213 9.7740 10.3459 11.0079 12.4115 13.1973 14.0319 15.1203 20.6954 21.8998 22.5919 22.9701 23.6393 23.7029 24.2654 24.6887 25.0633 25.2600 25.8602 26.2542 26.2787 26.6330 26.7653 27.3769 27.6660 28.1486 28.7665 28.9123 29.3288 30.1696 30.5952 30.7069 31.2023 31.3210 31.6082 31.7968 31.9878 32.3453 32.5267 32.9774 33.3006 33.4317 33.7777 33.8634 34.0577 34.5211 34.8840 35.2185 35.4545 35.5822 36.2344 36.6704 37.2496 37.6749 37.8538 38.2806 39.5313 40.2289 41.5575 42.5258 45.2332 46.3704 46.3985 46.7397 47.0721 47.2138 47.6858 47.7627 47.9297 48.0040 48.1191 48.2146 48.3360 48.4367 48.5733 48.6308 48.7734 48.8324 49.2327 49.2997 49.6568 49.7234 50.0507 50.1922 51.0181 51.4217 51.9826 52.7645 52.9881 53.3181 53.6895 54.6747 55.8170 56.7718 62.4645 65.9233 66.3942 67.0570 67.6443 68.1896 68.4050 68.8889 70.3749 71.1333 72.7148 72.9508 73.3747 73.9459 74.4791 74.5924 75.5757 77.8663 79.7148 84.3449 87.4164 88.8939 89.2014 270.7186 688.6383 689.5243 692.4135 693.6261 695.3621 696.3586 698.7138 890.2469 891.0558 898.8110 -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 -0.913681 0.504735 0.500309 0.472925 -0.877989 0.483478 -0.769655 0.512776 0.487354 0.485472 -0.938259 0.468642 -0.899153 0.464153 0.472945 -0.898368 0.477907 0.473407 -0.903451 0.469754 0.464850 0.700466 -0.421571 -0.406299 -0.410749 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 8.9137 0.4953 0.4997 0.5271 8.8780 0.5165 8.7697 0.4872 0.5126 0.5145 8.9383 0.5314 8.8992 0.5358 0.5271 8.8984 0.5221 0.5266 8.9035 0.5302 0.5352 4.2995 9.4216 9.4063 9.4107 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 -0.9137 0.5047 0.5003 0.4729 -0.8780 0.4835 -0.7697 0.5128 0.4874 0.4855 -0.9383 0.4686 -0.8992 0.4642 0.4729 -0.8984 0.4779 0.4734 -0.9035 0.4698 0.4648 0.7005 -0.4216 -0.4063 -0.4107 1.6684 0.7638 0.7789 0.8054 1.7246 0.7520 1.8931 0.7628 0.7759 0.7450 1.6313 0.8066 1.6523 0.7698 0.7917 1.6737 0.7927 0.7622 1.6503 0.7988 0.7680 3.6638 0.9824 0.9912 0.9871 1.6684 0.7638 0.7789 0.8054 1.7246 0.7520 1.8931 0.7628 0.7759 0.7450 1.6313 0.8066 1.6523 0.7698 0.7917 1.6737 0.7927 0.7622 1.6503 0.7988 0.7680 3.6638 0.9824 0.9912 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 0.4686 0.5517 0.5775 0.2954 0.2272 0.6286 0.1752 0.7512 0.6745 0.1389 0.1201 0.1779 0.7364 0.8401 0.6499 0.1564 0.7696 0.6919 0.6514 0.7595 0.6774 0.7696 0.8480 0.9593 0.9507 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 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 -0.010189119 -857.950025051062 21.60089 -19.71543 1.88546 4.27438 -3.02593 1.24845 1.93655 -3.47022 -1.53366 2.73235 6.94508