Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5878,.5885,-.1167;1.0839,.2162,1.1288;1.314,1.9251,-.3716;2.9535,.341,-.1616;.9432,-.2241,-1.2104;.8292,-1.2347,-.9903;.0344,.109,-1.5702;-.8319,-1.948,1.9386;-3.6302,-.2083,.1338;-1.0801,1.6063,2.028;-1.3165,.4802,-2.0939;-1.5227,-.1354,-2.8066;.579,-2.6362,-.6435;-.1253,-2.5817,.0567;-1.9147,.2255,-1.3516;1.3625,-2.9696,-.1915;-2.6671,-.1961,.1325;-2.4033,.5965,.659;-1.3151,-2.3377,1.2027;-1.8488,-1.5975,.8442;-1.7316,1.9741,1.4214;-1.1982,2.3718,.7243; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9327484285 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5878,.5885,-.1167;1.0839,.2162,1.1288;1.314,1.9251,-.3716;2.9535,.341,-.1616;.9432,-.2241,-1.2104;.8292,-1.2347,-.9903;.0344,.109,-1.5702;-.8319,-1.948,1.9386;-3.6302,-.2083,.1338;-1.0801,1.6063,2.028;-1.3165,.4802,-2.0939;-1.5227,-.1354,-2.8066;.579,-2.6362,-.6435;-.1253,-2.5817,.0567;-1.9147,.2255,-1.3516;1.3625,-2.9696,-.1915;-2.6671,-.1961,.1325;-2.4033,.5965,.659;-1.3151,-2.3377,1.2027;-1.8488,-1.5975,.8442;-1.7316,1.9741,1.4214;-1.1982,2.3718,.7243; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1574 GEPOL Volume 1052.3642 GEPOL Surface-area 792.1179 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73069026 679.93274843 -1461.66343869 -2438.74138216 977.07794348 -0.07158976 -1558.64923032 776.91854006 2.00619389 45.999970917197 45.999970917197 91.999941834394 -49.232716656364 -4.187074279757 -53.419790936121 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5868 -681.5501 -681.4955 -531.1083 -530.6521 -530.5834 -530.5764 -530.5469 -530.2530 -192.1723 -35.6079 -34.3202 -34.2430 -31.4384 -30.8133 -30.5998 -30.4645 -30.1189 -29.9512 -17.6259 -17.2330 -16.5413 -16.2886 -16.2043 -16.1160 -16.0280 -15.9379 -15.2206 -14.9624 -13.4827 -13.3360 -12.9461 -12.8689 -12.6501 -12.4570 -12.4060 -12.1351 -11.9082 -11.8086 -11.4472 -11.2440 -10.4869 -10.4459 -10.4255 -10.3065 -10.1149 2.7920 3.9739 4.3689 4.6939 5.3445 6.0511 6.6214 7.0895 7.6522 7.8276 8.0209 8.4956 9.0524 9.3728 10.0356 10.4058 11.3619 13.0879 13.7863 15.0141 21.9687 22.4486 22.7794 23.2400 23.4670 24.0915 24.6199 25.0370 25.2953 25.8156 26.0005 26.5408 26.8846 27.4558 27.9461 28.2323 28.4438 29.5908 29.6443 30.0978 30.6419 30.9469 31.5009 31.6460 31.8639 32.1032 32.3217 32.6896 32.7421 32.9831 33.3103 33.4671 33.9404 34.1052 34.3843 34.9734 35.4810 35.6159 36.3166 36.5803 36.8293 36.9913 37.5594 38.3306 38.6464 40.9386 41.3883 45.1307 45.8515 45.9567 47.1782 47.5062 47.6755 47.7893 48.0151 48.0422 48.1734 48.2230 48.3175 48.3548 48.4737 48.6090 48.7596 48.8144 49.0017 49.1528 49.3849 49.5497 51.0478 51.8623 51.9616 52.5108 53.0750 53.2552 54.1380 55.1376 56.4319 60.2124 64.9227 66.3844 67.3687 67.8018 68.8900 69.2506 69.5372 69.7731 70.2380 72.4735 73.7219 74.1804 74.7935 75.2237 76.6894 80.2341 82.2264 87.8854 88.8670 88.9476 270.1826 687.0456 690.0169 691.5304 695.5119 695.6340 698.6610 890.5642 891.1599 899.1891 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699529 -0.403128 -0.399695 -0.394200 -0.820317 0.524384 0.522174 0.462404 0.477016 0.472967 -0.900860 0.475591 -0.905105 0.476369 0.477895 0.475215 -0.890738 0.480057 -0.906828 0.470083 -0.867504 0.474692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3997 9.3942 8.8203 0.4756 0.4778 0.5376 0.5230 0.5270 8.9009 0.5244 8.9051 0.5236 0.5221 0.5248 8.8907 0.5199 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3997 -0.3942 -0.8203 0.5244 0.5222 0.4624 0.4770 0.4730 -0.9009 0.4756 -0.9051 0.4764 0.4779 0.4752 -0.8907 0.4801 -0.9068 0.4701 -0.8675 0.4747 3.6755 0.9985 0.9972 1.0045 1.8119 0.7457 0.7502 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7946 0.7596 1.7118 0.7900 1.6469 0.8009 1.6923 0.7639 3.6755 0.9985 0.9972 1.0045 1.8119 0.7457 0.7502 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7946 0.7596 1.7118 0.7900 1.6469 0.8009 1.6923 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.9504 0.9743 0.7496 0.4994 0.5073 0.2402 0.2373 0.7687 0.7560 0.7554 0.7587 0.6402 0.6204 0.7586 0.1775 0.1515 0.6310 0.1330 0.1571 0.6675 0.7530 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465928 -781.666463531275 -18.61872 15.34957 -3.26916 -8.22768 7.00541 -1.22227 -0.55081 0.90342 0.35261 3.50794 8.91648 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.5889,-.1172;1.0848,.2181,1.129;1.3138,1.9251,-.3735;2.9539,.3418,-.1621;.9435,-.2249,-1.2098;.8296,-1.2353,-.9891;.0348,.1078,-1.5702;-.8324,-1.9447,1.9388;-3.6313,-.206,.1332;-1.0786,1.6033,2.0258;-1.3162,.4808,-2.0914;-1.5223,-.1279,-2.8099;.5785,-2.6365,-.6428;-.1247,-2.5816,.0585;-1.915,.2197,-1.352;1.3623,-2.9711,-.1921;-2.6682,-.1971,.1327;-2.4022,.5948,.6594;-1.3147,-2.3376,1.2041;-1.8501,-1.5996,.8433;-1.7315,1.973,1.4219;-1.1997,2.374,.7255; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9277671833 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.116e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.5889,-.1172;1.0848,.2181,1.129;1.3138,1.9251,-.3735;2.9539,.3418,-.1621;.9435,-.2249,-1.2098;.8296,-1.2353,-.9891;.0348,.1078,-1.5702;-.8324,-1.9447,1.9388;-3.6313,-.206,.1332;-1.0786,1.6033,2.0258;-1.3162,.4808,-2.0914;-1.5223,-.1279,-2.8099;.5785,-2.6365,-.6428;-.1247,-2.5816,.0585;-1.915,.2197,-1.352;1.3623,-2.9711,-.1921;-2.6682,-.1971,.1327;-2.4022,.5948,.6594;-1.3147,-2.3376,1.2041;-1.8501,-1.5996,.8433;-1.7315,1.973,1.4219;-1.1997,2.374,.7255; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1574 GEPOL Volume 1052.3187 GEPOL Surface-area 791.9794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73066555 679.92776718 -1461.65843274 -2438.73630442 977.07787169 -0.07157056 -1558.64945409 776.91878853 2.00619354 45.999971346247 45.999971346247 91.999942692494 -49.232788980947 -4.187086205119 -53.419875186066 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5848 -681.5512 -681.4946 -531.1079 -530.6522 -530.5795 -530.5759 -530.5431 -530.2578 -192.1722 -35.6074 -34.3193 -34.2430 -31.4382 -30.8129 -30.5993 -30.4646 -30.1179 -29.9519 -17.6262 -17.2337 -16.5405 -16.2885 -16.2063 -16.1149 -16.0287 -15.9382 -15.2202 -14.9620 -13.4827 -13.3362 -12.9450 -12.8686 -12.6496 -12.4545 -12.4054 -12.1347 -11.9076 -11.8087 -11.4469 -11.2437 -10.4868 -10.4461 -10.4254 -10.3045 -10.1166 2.7922 3.9752 4.3681 4.6942 5.3430 6.0539 6.6206 7.0906 7.6542 7.8256 8.0214 8.4967 9.0506 9.3716 10.0383 10.4049 11.3638 13.0880 13.7853 15.0130 21.9681 22.4534 22.7782 23.2324 23.4628 24.0920 24.6225 25.0351 25.2943 25.8138 26.0055 26.5451 26.8836 27.4559 27.9485 28.2353 28.4445 29.5887 29.6416 30.1002 30.6474 30.9453 31.5005 31.6432 31.8601 32.1000 32.3198 32.6886 32.7431 32.9825 33.3087 33.4719 33.9393 34.1028 34.3802 34.9731 35.4800 35.6217 36.3191 36.5797 36.8288 36.9839 37.5582 38.3419 38.6430 40.9394 41.3943 45.1291 45.8519 45.9577 47.1755 47.5056 47.6758 47.7894 48.0154 48.0432 48.1736 48.2224 48.3174 48.3562 48.4742 48.6075 48.7588 48.8145 49.0023 49.1532 49.3879 49.5566 51.0453 51.8655 51.9592 52.5079 53.0751 53.2605 54.1381 55.1304 56.4291 60.2142 64.9254 66.3800 67.3688 67.7986 68.9053 69.2477 69.5353 69.7721 70.2428 72.4690 73.7086 74.1680 74.8065 75.2323 76.7006 80.2519 82.2259 87.8828 88.8671 88.9489 270.1824 687.0431 690.0149 691.5286 695.5087 695.6433 698.6633 890.5637 891.1580 899.1859 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699541 -0.403116 -0.399728 -0.394212 -0.820348 0.524385 0.522205 0.462442 0.477029 0.472975 -0.900878 0.475558 -0.905109 0.476389 0.477968 0.475195 -0.890731 0.480005 -0.906810 0.470075 -0.867502 0.474667 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3997 9.3942 8.8203 0.4756 0.4778 0.5376 0.5230 0.5270 8.9009 0.5244 8.9051 0.5236 0.5220 0.5248 8.8907 0.5200 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3997 -0.3942 -0.8203 0.5244 0.5222 0.4624 0.4770 0.4730 -0.9009 0.4756 -0.9051 0.4764 0.4780 0.4752 -0.8907 0.4800 -0.9068 0.4701 -0.8675 0.4747 3.6754 0.9985 0.9971 1.0044 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 3.6754 0.9985 0.9971 1.0044 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9460 0.9504 0.9743 0.7496 0.4994 0.5073 0.2402 0.2373 0.7686 0.7560 0.7553 0.7587 0.6401 0.6203 0.7587 0.1775 0.1516 0.6310 0.1330 0.1571 0.6676 0.7530 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465169 -781.666442225353 -18.62096 15.35130 -3.26966 -8.23179 7.01094 -1.22084 -0.55339 0.89473 0.34134 3.50680 8.91359 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.5889,-.1172;1.085,.2178,1.1289;1.3138,1.9253,-.3732;2.9539,.3418,-.1624;.9432,-.2247,-1.2099;.8295,-1.2352,-.9894;.0343,.1081,-1.5696;-.832,-1.9467,1.9392;-3.6309,-.2075,.1328;-1.0793,1.6034,2.0266;-1.3157,.4808,-2.0931;-1.5232,-.1316,-2.8079;.579,-2.6365,-.6427;-.1254,-2.5819,.0575;-1.9154,.2258,-1.3521;1.3623,-2.9707,-.191;-2.6677,-.197,.1318;-2.4029,.5951,.6588;-1.3148,-2.3374,1.2036;-1.8494,-1.598,.8446;-1.7315,1.9727,1.4217;-1.1987,2.3724,.7252; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9261505504 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.5889,-.1172;1.085,.2178,1.1289;1.3138,1.9253,-.3732;2.9539,.3418,-.1624;.9432,-.2247,-1.2099;.8295,-1.2352,-.9894;.0343,.1081,-1.5696;-.832,-1.9467,1.9392;-3.6309,-.2075,.1328;-1.0793,1.6034,2.0266;-1.3157,.4808,-2.0931;-1.5232,-.1316,-2.8079;.579,-2.6365,-.6427;-.1254,-2.5819,.0575;-1.9154,.2258,-1.3521;1.3623,-2.9707,-.191;-2.6677,-.197,.1318;-2.4029,.5951,.6588;-1.3148,-2.3374,1.2036;-1.8494,-1.598,.8446;-1.7315,1.9727,1.4217;-1.1987,2.3724,.7252; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1575 GEPOL Volume 1052.3262 GEPOL Surface-area 792.0205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.73068881 679.92615055 -1461.65683936 -2438.73199039 977.07515103 -0.07159113 -1558.64958388 776.91889507 2.00619343 45.999971733009 45.999971733009 91.999943466019 -49.232757810257 -4.187081854817 -53.419839665074 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5873 -681.5487 -681.4953 -531.1064 -530.6521 -530.5861 -530.5749 -530.5473 -530.2534 -192.1722 -35.6075 -34.3199 -34.2426 -31.4381 -30.8130 -30.6003 -30.4646 -30.1189 -29.9514 -17.6260 -17.2336 -16.5419 -16.2893 -16.2056 -16.1158 -16.0279 -15.9379 -15.2201 -14.9624 -13.4838 -13.3353 -12.9457 -12.8689 -12.6499 -12.4556 -12.4053 -12.1350 -11.9079 -11.8085 -11.4469 -11.2432 -10.4873 -10.4460 -10.4255 -10.3067 -10.1152 2.7917 3.9748 4.3686 4.6943 5.3439 6.0528 6.6213 7.0904 7.6527 7.8276 8.0206 8.4944 9.0505 9.3724 10.0376 10.4062 11.3635 13.0878 13.7864 15.0138 21.9683 22.4494 22.7792 23.2373 23.4672 24.0921 24.6212 25.0359 25.2945 25.8144 26.0001 26.5421 26.8831 27.4577 27.9451 28.2332 28.4428 29.5899 29.6440 30.0976 30.6413 30.9465 31.5020 31.6460 31.8642 32.1031 32.3206 32.6895 32.7426 32.9810 33.3077 33.4702 33.9399 34.1052 34.3835 34.9732 35.4813 35.6158 36.3185 36.5788 36.8286 36.9902 37.5583 38.3380 38.6440 40.9402 41.3905 45.1304 45.8522 45.9579 47.1787 47.5054 47.6756 47.7887 48.0149 48.0422 48.1741 48.2236 48.3162 48.3537 48.4740 48.6087 48.7595 48.8144 49.0026 49.1533 49.3867 49.5550 51.0490 51.8647 51.9600 52.5108 53.0742 53.2564 54.1369 55.1341 56.4311 60.2146 64.9242 66.3833 67.3688 67.8001 68.8919 69.2493 69.5356 69.7740 70.2389 72.4730 73.7167 74.1785 74.7922 75.2244 76.7005 80.2483 82.2277 87.8838 88.8669 88.9486 270.1827 687.0455 690.0154 691.5291 695.5098 695.6325 698.6644 890.5641 891.1588 899.1878 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699519 -0.403127 -0.399731 -0.394214 -0.820333 0.524389 0.522227 0.462411 0.477005 0.472954 -0.900877 0.475641 -0.905132 0.476377 0.477911 0.475218 -0.890738 0.480017 -0.906798 0.470097 -0.867502 0.474686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3997 9.3942 8.8203 0.4756 0.4778 0.5376 0.5230 0.5270 8.9009 0.5244 8.9051 0.5236 0.5221 0.5248 8.8907 0.5200 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3997 -0.3942 -0.8203 0.5244 0.5222 0.4624 0.4770 0.4730 -0.9009 0.4756 -0.9051 0.4764 0.4779 0.4752 -0.8907 0.4800 -0.9068 0.4701 -0.8675 0.4747 3.6755 0.9985 0.9971 1.0044 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7593 1.6671 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 3.6755 0.9985 0.9971 1.0044 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7593 1.6671 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.9504 0.9743 0.7497 0.4994 0.5072 0.2402 0.2373 0.7687 0.7560 0.7553 0.7586 0.6402 0.6203 0.7586 0.1775 0.1515 0.6310 0.1330 0.1571 0.6675 0.7530 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465361 -781.666467383057 -18.62345 15.35053 -3.27292 -8.23207 7.01080 -1.22127 -0.54777 0.89738 0.34961 3.51080 8.92375 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.589,-.1175;1.0846,.2182,1.1286;1.3142,1.9254,-.3736;2.9538,.3415,-.1625;.9431,-.2247,-1.21;.8291,-1.2352,-.9895;.0343,.1085,-1.5698;-.832,-1.9456,1.9396;-3.6313,-.2079,.1324;-1.0785,1.6027,2.0265;-1.3158,.4818,-2.0923;-1.5225,-.1287,-2.8091;.5786,-2.6365,-.6422;-.1251,-2.5817,.0587;-1.9147,.2236,-1.3518;1.3623,-2.9709,-.1912;-2.6682,-.1976,.1319;-2.4035,.5953,.6578;-1.3148,-2.3372,1.2045;-1.8495,-1.5982,.8449;-1.731,1.9718,1.4218;-1.1988,2.3714,.7249; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9408565430 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5881,.589,-.1175;1.0846,.2182,1.1286;1.3142,1.9254,-.3736;2.9538,.3415,-.1625;.9431,-.2247,-1.21;.8291,-1.2352,-.9895;.0343,.1085,-1.5698;-.832,-1.9456,1.9396;-3.6313,-.2079,.1324;-1.0785,1.6027,2.0265;-1.3158,.4818,-2.0923;-1.5225,-.1287,-2.8091;.5786,-2.6365,-.6422;-.1251,-2.5817,.0587;-1.9147,.2236,-1.3518;1.3623,-2.9709,-.1912;-2.6682,-.1976,.1319;-2.4035,.5953,.6578;-1.3148,-2.3372,1.2045;-1.8495,-1.5982,.8449;-1.731,1.9718,1.4218;-1.1988,2.3714,.7249; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1576 GEPOL Volume 1052.3140 GEPOL Surface-area 791.9614 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73067942 679.94085654 -1461.67153597 -2438.76147806 977.08994209 -0.07158671 -1558.64910627 776.91842684 2.00619403 45.999971695141 45.999971695141 91.999943390282 -49.232767540826 -4.187082771619 -53.419850312445 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5852 -681.5507 -681.4948 -531.1078 -530.6522 -530.5787 -530.5772 -530.5430 -530.2570 -192.1719 -35.6073 -34.3193 -34.2428 -31.4374 -30.8132 -30.5991 -30.4645 -30.1181 -29.9521 -17.6257 -17.2332 -16.5423 -16.2884 -16.2049 -16.1153 -16.0288 -15.9379 -15.2202 -14.9619 -13.4826 -13.3359 -12.9452 -12.8685 -12.6495 -12.4549 -12.4052 -12.1349 -11.9076 -11.8089 -11.4468 -11.2429 -10.4864 -10.4461 -10.4253 -10.3057 -10.1162 2.7918 3.9753 4.3683 4.6940 5.3434 6.0534 6.6210 7.0907 7.6531 7.8271 8.0210 8.4965 9.0520 9.3720 10.0375 10.4048 11.3646 13.0875 13.7864 15.0140 21.9686 22.4517 22.7797 23.2362 23.4650 24.0922 24.6222 25.0359 25.2945 25.8142 26.0027 26.5436 26.8829 27.4579 27.9459 28.2326 28.4426 29.5924 29.6435 30.0989 30.6430 30.9479 31.5015 31.6468 31.8655 32.1003 32.3210 32.6894 32.7428 32.9815 33.3078 33.4698 33.9396 34.1048 34.3829 34.9732 35.4806 35.6169 36.3187 36.5809 36.8290 36.9883 37.5585 38.3417 38.6427 40.9400 41.3906 45.1316 45.8524 45.9582 47.1765 47.5058 47.6764 47.7890 48.0151 48.0430 48.1735 48.2235 48.3187 48.3548 48.4733 48.6079 48.7597 48.8141 49.0021 49.1534 49.3866 49.5549 51.0486 51.8646 51.9613 52.5108 53.0755 53.2574 54.1372 55.1325 56.4319 60.2154 64.9239 66.3841 67.3685 67.8010 68.8987 69.2500 69.5401 69.7746 70.2394 72.4735 73.7152 74.1749 74.7922 75.2287 76.6995 80.2457 82.2289 87.8841 88.8667 88.9484 270.1830 687.0446 690.0164 691.5308 695.5090 695.6397 698.6627 890.5637 891.1594 899.1881 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699520 -0.403136 -0.399734 -0.394215 -0.820358 0.524389 0.522225 0.462431 0.477018 0.472945 -0.900833 0.475612 -0.905114 0.476389 0.477931 0.475198 -0.890752 0.480031 -0.906819 0.470087 -0.867503 0.474689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3997 9.3942 8.8204 0.4756 0.4778 0.5376 0.5230 0.5271 8.9008 0.5244 8.9051 0.5236 0.5221 0.5248 8.8908 0.5200 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3997 -0.3942 -0.8204 0.5244 0.5222 0.4624 0.4770 0.4729 -0.9008 0.4756 -0.9051 0.4764 0.4779 0.4752 -0.8908 0.4800 -0.9068 0.4701 -0.8675 0.4747 3.6755 0.9984 0.9971 1.0045 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 3.6755 0.9984 0.9971 1.0045 1.8118 0.7457 0.7501 0.7724 0.7578 0.7652 1.6718 0.7594 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6923 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9460 0.9504 0.9743 0.7497 0.4994 0.5071 0.2402 0.2374 0.7687 0.7560 0.7553 0.7586 0.6401 0.6203 0.7586 0.1775 0.1516 0.6310 0.1330 0.1571 0.6675 0.7530 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465802 -781.666453556520 -18.62225 15.35090 -3.27135 -8.23254 7.01155 -1.22098 -0.54868 0.89311 0.34443 3.50872 8.91847 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5883,.5894,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.659;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9422269352 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5883,.5894,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.659;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1573 GEPOL Volume 1052.2816 GEPOL Surface-area 791.8454 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73069378 679.94222694 -1461.67292072 -2438.76613088 977.09321016 -0.07158949 -1558.64931085 776.91861707 2.00619380 45.999972593095 45.999972593095 91.999945186191 -49.232732544562 -4.187083267051 -53.419815811613 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5859 -681.5496 -681.4950 -531.1048 -530.6517 -530.5871 -530.5741 -530.5465 -530.2555 -192.1717 -35.6072 -34.3192 -34.2426 -31.4368 -30.8125 -30.6005 -30.4643 -30.1186 -29.9519 -17.6252 -17.2337 -16.5427 -16.2896 -16.2063 -16.1156 -16.0274 -15.9376 -15.2200 -14.9620 -13.4842 -13.3353 -12.9453 -12.8687 -12.6493 -12.4544 -12.4043 -12.1350 -11.9075 -11.8089 -11.4467 -11.2424 -10.4876 -10.4463 -10.4255 -10.3056 -10.1161 2.7912 3.9760 4.3674 4.6944 5.3428 6.0552 6.6207 7.0912 7.6537 7.8265 8.0212 8.4947 9.0497 9.3706 10.0386 10.4050 11.3659 13.0881 13.7860 15.0137 21.9685 22.4502 22.7807 23.2325 23.4668 24.0928 24.6235 25.0344 25.2935 25.8124 26.0013 26.5449 26.8810 27.4583 27.9451 28.2357 28.4425 29.5907 29.6414 30.0988 30.6417 30.9469 31.5026 31.6445 31.8617 32.1032 32.3203 32.6881 32.7432 32.9793 33.3056 33.4740 33.9387 34.1054 34.3817 34.9733 35.4814 35.6204 36.3207 36.5796 36.8286 36.9878 37.5572 38.3493 38.6418 40.9406 41.3921 45.1310 45.8528 45.9582 47.1778 47.5048 47.6756 47.7885 48.0145 48.0419 48.1752 48.2244 48.3166 48.3532 48.4746 48.6078 48.7591 48.8139 49.0031 49.1535 49.3899 49.5581 51.0497 51.8668 51.9602 52.5109 53.0751 53.2590 54.1360 55.1287 56.4312 60.2178 64.9259 66.3828 67.3693 67.7950 68.8955 69.2462 69.5327 69.7749 70.2417 72.4714 73.7128 74.1726 74.7961 75.2224 76.7055 80.2554 82.2303 87.8833 88.8675 88.9486 270.1834 687.0452 690.0129 691.5285 695.5061 695.6350 698.6664 890.5634 891.1583 899.1871 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699495 -0.403139 -0.399755 -0.394221 -0.820358 0.524396 0.522263 0.462443 0.477010 0.472942 -0.900865 0.475667 -0.905139 0.476389 0.477954 0.475209 -0.890730 0.479990 -0.906767 0.470062 -0.867518 0.474672 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3998 9.3942 8.8204 0.4756 0.4777 0.5376 0.5230 0.5271 8.9009 0.5243 8.9051 0.5236 0.5220 0.5248 8.8907 0.5200 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3998 -0.3942 -0.8204 0.5244 0.5223 0.4624 0.4770 0.4729 -0.9009 0.4757 -0.9051 0.4764 0.4780 0.4752 -0.8907 0.4800 -0.9068 0.4701 -0.8675 0.4747 3.6755 0.9985 0.9971 1.0044 1.8118 0.7457 0.7500 0.7724 0.7578 0.7653 1.6718 0.7593 1.6671 0.8001 0.7945 0.7596 1.7117 0.7901 1.6470 0.8009 1.6922 0.7639 3.6755 0.9985 0.9971 1.0044 1.8118 0.7457 0.7500 0.7724 0.7578 0.7653 1.6718 0.7593 1.6671 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6922 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9459 0.9504 0.9743 0.7498 0.4994 0.5070 0.2402 0.2374 0.7687 0.7560 0.7552 0.7586 0.6401 0.6203 0.7586 0.1775 0.1516 0.6311 0.1329 0.1570 0.6676 0.7530 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465834 -781.666469203182 -18.62589 15.35149 -3.27440 -8.23643 7.01638 -1.22005 -0.54354 0.88768 0.34414 3.51122 8.92482 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5883,.5894,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.659;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.9422269352 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.010 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 0.026 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5883,.5894,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.659;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1573 GEPOL Volume 1052.2816 GEPOL Surface-area 791.8454 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73068471 679.94222694 -1461.67291164 -2438.76599390 977.09308225 -0.07159692 -1558.64904796 776.91836326 2.00619411 45.999972590306 45.999972590306 91.999945180611 -49.232752522318 -4.187084225616 -53.419836747935 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5849 -681.5503 -681.4945 -531.1075 -530.6520 -530.5797 -530.5772 -530.5437 -530.2565 -192.1714 -35.6070 -34.3189 -34.2426 -31.4371 -30.8128 -30.5994 -30.4643 -30.1181 -29.9521 -17.6254 -17.2341 -16.5424 -16.2890 -16.2064 -16.1151 -16.0276 -15.9377 -15.2199 -14.9618 -13.4836 -13.3355 -12.9450 -12.8685 -12.6492 -12.4537 -12.4042 -12.1351 -11.9073 -11.8090 -11.4465 -11.2427 -10.4876 -10.4454 -10.4253 -10.3054 -10.1162 2.7911 3.9761 4.3676 4.6943 5.3428 6.0552 6.6208 7.0913 7.6538 7.8265 8.0212 8.4949 9.0500 9.3705 10.0386 10.4050 11.3658 13.0883 13.7861 15.0138 21.9686 22.4502 22.7808 23.2323 23.4670 24.0928 24.6237 25.0347 25.2936 25.8125 26.0021 26.5449 26.8812 27.4586 27.9451 28.2358 28.4425 29.5907 29.6413 30.0989 30.6416 30.9471 31.5026 31.6447 31.8624 32.1028 32.3205 32.6884 32.7433 32.9797 33.3057 33.4740 33.9388 34.1056 34.3817 34.9734 35.4816 35.6202 36.3207 36.5797 36.8287 36.9880 37.5573 38.3493 38.6420 40.9406 41.3920 45.1311 45.8529 45.9582 47.1778 47.5055 47.6760 47.7888 48.0142 48.0421 48.1750 48.2242 48.3172 48.3540 48.4745 48.6077 48.7595 48.8140 49.0033 49.1536 49.3898 49.5587 51.0499 51.8667 51.9602 52.5111 53.0750 53.2589 54.1360 55.1290 56.4312 60.2177 64.9258 66.3830 67.3693 67.7951 68.8964 69.2463 69.5326 69.7751 70.2419 72.4714 73.7133 74.1728 74.7961 75.2226 76.7055 80.2551 82.2301 87.8834 88.8678 88.9488 270.1837 687.0446 690.0143 691.5296 695.5047 695.6379 698.6657 890.5634 891.1588 899.1873 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699496 -0.403149 -0.399757 -0.394222 -0.820381 0.524401 0.522264 0.462437 0.477010 0.472934 -0.900825 0.475672 -0.905121 0.476388 0.477937 0.475203 -0.890745 0.480000 -0.906768 0.470069 -0.867522 0.474677 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4031 9.3998 9.3942 8.8204 0.4756 0.4777 0.5376 0.5230 0.5271 8.9008 0.5243 8.9051 0.5236 0.5221 0.5248 8.8907 0.5200 8.9068 0.5299 8.8675 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.6995 -0.4031 -0.3998 -0.3942 -0.8204 0.5244 0.5223 0.4624 0.4770 0.4729 -0.9008 0.4757 -0.9051 0.4764 0.4779 0.4752 -0.8907 0.4800 -0.9068 0.4701 -0.8675 0.4747 3.6755 0.9984 0.9971 1.0044 1.8117 0.7457 0.7500 0.7724 0.7578 0.7653 1.6718 0.7593 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6922 0.7639 3.6755 0.9984 0.9971 1.0044 1.8117 0.7457 0.7500 0.7724 0.7578 0.7653 1.6718 0.7593 1.6672 0.8001 0.7945 0.7596 1.7117 0.7901 1.6469 0.8009 1.6922 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9459 0.9504 0.9743 0.7498 0.4993 0.5070 0.2402 0.2374 0.7687 0.7560 0.7552 0.7586 0.6401 0.6204 0.7586 0.1774 0.1516 0.6311 0.1329 0.1570 0.6676 0.7531 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 18 14 16 16 17 16 19 17 20 18 19 20 21 -0.008465834 -781.666460126732 -18.62589 15.35143 -3.27446 -8.23643 7.01634 -1.22009 -0.54354 0.88748 0.34394 3.51127 8.92493