Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.346,-.9476,-1.3811;-2.1265,-.1362,-2.2312;-2.1952,-1.4551,-.3621;-.8863,-2.0548,-2.1243;-.2713,-.1653,-.8362;-2.5459,2.9398,-1.7569;2.3835,2.4344,-.4785;3.3876,-2.3869,-1.461;4.1684,-1.8338,-1.3602;2.5061,-1.3498,4.2081;1.8096,-1.0455,4.7986;2.9223,-2.0173,-2.2457;2.6033,-.6247,3.5735;-1.6847,3.3623,-1.9662;-1.2721,2.7596,-2.594;2.1478,2.8137,.3753;1.1689,2.7574,.3806;-1.4224,-1.5513,2.5277;-.9857,-.7074,2.781;-1.6015,-1.4651,1.5837;1.676,-1.4708,.4041;2.3264,-1.8659,-.2237;1.4412,-2.1455,1.0833;1.9822,-1.3272,-3.5455;1.1236,-1.7285,-3.3732;1.8648,-.3995,-3.2524;1.489,1.1803,-2.4921;.9774,1.7287,-3.0957;.8207,.7787,-1.8985;-3.9703,1.9841,-1.2145;-3.7215,1.8574,-.2758;-3.6685,1.1721,-1.6371;-.558,2.3373,.3002;-.4367,1.4171,-.0188;-.9098,2.8044,-.4925;-.1351,.7255,3.292;.7246,.7142,2.8127;-.6291,1.4527,2.9027;.9363,-3.011,2.5031;.0607,-2.5731,2.5569;1.4881,-2.5164,3.1378;2.2849,.6047,2.033;2.1329,-.1226,1.3902;2.3349,1.42,1.4899;-3.0167,1.6289,1.3829;-2.1283,1.9291,1.1024;.4054,-.7037,-.3556;-2.9169,.6764,1.4823; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2077.7611970862 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 1.896e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.060 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.346,-.9476,-1.3811;-2.1265,-.1362,-2.2312;-2.1952,-1.4551,-.3621;-.8863,-2.0548,-2.1243;-.2713,-.1653,-.8362;-2.5459,2.9398,-1.7569;2.3835,2.4344,-.4785;3.3876,-2.3869,-1.461;4.1684,-1.8338,-1.3602;2.5061,-1.3498,4.2081;1.8096,-1.0455,4.7986;2.9223,-2.0173,-2.2457;2.6033,-.6247,3.5735;-1.6847,3.3623,-1.9662;-1.2721,2.7596,-2.594;2.1478,2.8137,.3753;1.1689,2.7574,.3806;-1.4224,-1.5513,2.5277;-.9857,-.7074,2.781;-1.6015,-1.4651,1.5837;1.676,-1.4708,.4041;2.3264,-1.8659,-.2237;1.4412,-2.1455,1.0833;1.9822,-1.3272,-3.5455;1.1236,-1.7285,-3.3732;1.8648,-.3995,-3.2524;1.489,1.1803,-2.4921;.9774,1.7287,-3.0957;.8207,.7787,-1.8985;-3.9703,1.9841,-1.2145;-3.7215,1.8574,-.2758;-3.6685,1.1721,-1.6371;-.558,2.3373,.3002;-.4367,1.4171,-.0188;-.9098,2.8044,-.4925;-.1351,.7255,3.292;.7246,.7142,2.8127;-.6291,1.4527,2.9027;.9363,-3.011,2.5031;.0607,-2.5731,2.5569;1.4881,-2.5164,3.1378;2.2849,.6047,2.033;2.1329,-.1226,1.3902;2.3349,1.42,1.4899;-3.0167,1.6289,1.3829;-2.1283,1.9291,1.1024;.4054,-.7037,-.3556;-2.9169,.6764,1.4823; 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 3416 GEPOL Volume 2063.5975 GEPOL Surface-area 1537.6366 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1467.89349124 2077.76119709 -3545.65468833 -6194.89681971 2649.24213138 -0.15686194 -2926.65285568 1458.75936444 2.00626157 90.999860512185 90.999860512185 181.999721024371 -94.282383551061 -8.210276443591 -102.492659994652 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.678168 -0.416235 -0.425150 -0.419274 -0.805281 0.453843 0.443944 -0.913121 0.459567 -0.895510 0.460927 0.460225 0.461418 -0.910225 0.458573 -0.914902 0.459978 -0.940665 0.454374 0.455005 -0.945050 0.467563 0.461156 -0.914936 0.455970 0.456412 -0.908150 0.464328 0.471523 -0.923337 0.451768 0.455693 -0.932646 0.470472 0.457546 -0.921474 0.458145 0.452104 -0.943765 0.448614 0.444435 -0.951368 0.462381 0.456255 -0.912997 0.464403 0.496424 0.452875 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3218 9.4162 9.4252 9.4193 8.8053 0.5462 0.5561 8.9131 0.5404 8.8955 0.5391 0.5398 0.5386 8.9102 0.5414 8.9149 0.5400 8.9407 0.5456 0.5450 8.9451 0.5324 0.5388 8.9149 0.5440 0.5436 8.9081 0.5357 0.5285 8.9233 0.5482 0.5443 8.9326 0.5295 0.5425 8.9215 0.5419 0.5479 8.9438 0.5514 0.5556 8.9514 0.5376 0.5437 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0.6562 0.6549 0.1337 0.6528 0.7647 0.1606 0.6780 0.6975 0.6568 0.6643 0.6680 0.7662 0 1 0 2 0 3 0 4 4 28 4 33 4 46 5 13 5 29 6 15 7 8 7 11 7 21 9 10 9 12 9 40 11 23 13 14 13 34 15 16 15 43 16 32 17 18 17 19 17 39 18 35 20 21 20 22 20 42 20 46 22 38 23 24 23 25 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 32 45 35 36 35 37 36 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023700248 -1467.751778007622 16.51435 -14.85689 1.65746 12.10171 -10.17089 1.93083 13.60724 -14.78163 -1.17439 2.80259 7.12361 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3464,-.9478,-1.3811;-2.1272,-.1369,-2.2315;-2.1955,-1.4548,-.3618;-.8865,-2.0555,-2.1237;-.2715,-.1653,-.8369;-2.5462,2.9376,-1.7614;2.3834,2.4356,-.4784;3.3877,-2.3866,-1.4615;4.1668,-1.8309,-1.361;2.5074,-1.3495,4.2076;1.8141,-1.0446,4.8015;2.9211,-2.0191,-2.2465;2.6009,-.6252,3.5714;-1.6852,3.3633,-1.9645;-1.2676,2.7639,-2.5923;2.148,2.8128,.3764;1.1691,2.7576,.3816;-1.4219,-1.5511,2.5284;-.9856,-.7068,2.7817;-1.6007,-1.4651,1.5844;1.6753,-1.4713,.4037;2.3257,-1.8661,-.2244;1.4422,-2.1457,1.0837;1.9809,-1.328,-3.546;1.122,-1.7276,-3.3713;1.8655,-.3998,-3.2536;1.4889,1.1793,-2.4933;.9758,1.7277,-3.0955;.8225,.7799,-1.896;-3.9702,1.9834,-1.216;-3.7242,1.8565,-.2766;-3.6635,1.1733,-1.6388;-.5583,2.3369,.3011;-.4371,1.4171,-.019;-.909,2.8052,-.4913;-.1356,.727,3.2937;.7233,.7124,2.8128;-.6302,1.4514,2.9001;.9361,-3.0112,2.5036;.0608,-2.5731,2.5599;1.4903,-2.5159,3.1357;2.2833,.6041,2.0333;2.1323,-.1231,1.3902;2.3355,1.4194,1.4904;-3.0178,1.6281,1.3814;-2.1289,1.9302,1.1043;.4049,-.7037,-.3558;-2.9165,.6757,1.4806; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2077.7115390751 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 1.897e-02 Time for diagonalization 0.026 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 0.053 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3464,-.9478,-1.3811;-2.1272,-.1369,-2.2315;-2.1955,-1.4548,-.3618;-.8865,-2.0555,-2.1237;-.2715,-.1653,-.8369;-2.5462,2.9376,-1.7614;2.3834,2.4356,-.4784;3.3877,-2.3866,-1.4615;4.1668,-1.8309,-1.361;2.5074,-1.3495,4.2076;1.8141,-1.0446,4.8015;2.9211,-2.0191,-2.2465;2.6009,-.6252,3.5714;-1.6852,3.3633,-1.9645;-1.2676,2.7639,-2.5923;2.148,2.8128,.3764;1.1691,2.7576,.3816;-1.4219,-1.5511,2.5284;-.9856,-.7068,2.7817;-1.6007,-1.4651,1.5844;1.6753,-1.4713,.4037;2.3257,-1.8661,-.2244;1.4422,-2.1457,1.0837;1.9809,-1.328,-3.546;1.122,-1.7276,-3.3713;1.8655,-.3998,-3.2536;1.4889,1.1793,-2.4933;.9758,1.7277,-3.0955;.8225,.7799,-1.896;-3.9702,1.9834,-1.216;-3.7242,1.8565,-.2766;-3.6635,1.1733,-1.6388;-.5583,2.3369,.3011;-.4371,1.4171,-.019;-.909,2.8052,-.4913;-.1356,.727,3.2937;.7233,.7124,2.8128;-.6302,1.4514,2.9001;.9361,-3.0112,2.5036;.0608,-2.5731,2.5599;1.4903,-2.5159,3.1357;2.2833,.6041,2.0333;2.1323,-.1231,1.3902;2.3355,1.4194,1.4904;-3.0178,1.6281,1.3814;-2.1289,1.9302,1.1043;.4049,-.7037,-.3558;-2.9165,.6757,1.4806; 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 3416 GEPOL Volume 2063.6774 GEPOL Surface-area 1537.5891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1467.89348179 2077.71153908 -3545.60502086 -6194.78796322 2649.18294236 -0.15697689 -2926.65160212 1458.75812033 2.00626242 90.999864990539 90.999864990539 181.999729981079 -94.282256974189 -8.210266959373 -102.492523933562 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.678237 -0.416195 -0.425150 -0.419277 -0.805259 0.453841 0.443998 -0.913101 0.459589 -0.895596 0.460891 0.460191 0.461447 -0.910180 0.458543 -0.914825 0.459968 -0.940571 0.454334 0.454998 -0.945021 0.467554 0.461148 -0.915008 0.455969 0.456400 -0.908123 0.464366 0.471424 -0.923460 0.451731 0.455684 -0.932635 0.470452 0.457537 -0.921534 0.458119 0.452070 -0.943778 0.448604 0.444427 -0.951352 0.462433 0.456324 -0.912970 0.464416 0.496445 0.452893 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3218 9.4162 9.4252 9.4193 8.8053 0.5462 0.5560 8.9131 0.5404 8.8956 0.5391 0.5398 0.5386 8.9102 0.5415 8.9148 0.5400 8.9406 0.5457 0.5450 8.9450 0.5324 0.5389 8.9150 0.5440 0.5436 8.9081 0.5356 0.5286 8.9235 0.5483 0.5443 8.9326 0.5295 0.5425 8.9215 0.5419 0.5479 8.9438 0.5514 0.5556 8.9514 0.5376 0.5437 8.9130 0.5356 0.5036 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6782 -0.4162 -0.4252 -0.4193 -0.8053 0.4538 0.4440 -0.9131 0.4596 -0.8956 0.4609 0.4602 0.4614 -0.9102 0.4585 -0.9148 0.4600 -0.9406 0.4543 0.4550 -0.9450 0.4676 0.4611 -0.9150 0.4560 0.4564 -0.9081 0.4644 0.4714 -0.9235 0.4517 0.4557 -0.9326 0.4705 0.4575 -0.9215 0.4581 0.4521 -0.9438 0.4486 0.4444 -0.9514 0.4624 0.4563 -0.9130 0.4644 0.4964 0.4529 3.6942 0.9851 0.9768 0.9777 1.8500 0.8222 0.8022 1.6315 0.7729 1.6441 0.7737 0.8147 0.7998 1.6332 0.7786 1.6269 0.8127 1.5959 0.8227 0.8057 1.6418 0.8105 0.8159 1.6291 0.7899 0.8180 1.6504 0.7708 0.8012 1.6189 0.8224 0.7983 1.6623 0.8013 0.8181 1.6172 0.8196 0.7908 1.5968 0.8256 0.8268 1.6170 0.8089 0.8205 1.6305 0.8083 0.7695 0.7901 3.6942 0.9851 0.9768 0.9777 1.8500 0.8222 0.8022 1.6315 0.7729 1.6441 0.7737 0.8147 0.7998 1.6332 0.7786 1.6269 0.8127 1.5959 0.8227 0.8057 1.6418 0.8105 0.8159 1.6291 0.7899 0.8180 1.6504 0.7708 0.8012 1.6189 0.8224 0.7983 1.6623 0.8013 0.8181 1.6172 0.8196 0.7908 1.5968 0.8256 0.8268 1.6170 0.8089 0.8205 1.6305 0.8083 0.7695 0.7901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8930 0.8658 0.9116 0.9208 0.1298 0.1284 0.6023 0.6681 0.1533 0.7655 0.7741 0.6561 0.1722 0.7715 0.7167 0.1293 0.1590 0.7685 0.1611 0.6720 0.1530 0.1382 0.6622 0.7276 0.1481 0.1577 0.6341 0.6358 0.1470 0.1539 0.1762 0.7558 0.6732 0.1448 0.7684 0.6566 0.6806 0.7410 0.1425 0.6563 0.6550 0.1335 0.6528 0.7647 0.1606 0.6781 0.6974 0.6568 0.6642 0.6681 0.7662 0 1 0 2 0 3 0 4 4 28 4 33 4 46 5 13 5 29 6 15 7 8 7 11 7 21 9 10 9 12 9 40 11 23 13 14 13 34 15 16 15 43 16 32 17 18 17 19 17 39 18 35 20 21 20 22 20 42 20 46 22 38 23 24 23 25 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 32 45 35 36 35 37 36 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023700108 -1467.751745353202 16.52727 -14.85733 1.66994 12.11059 -10.17138 1.93921 13.60467 -14.78099 -1.17632 2.81655 7.15911 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3465,-.948,-1.381;-2.1273,-.1371,-2.2314;-2.1957,-1.4552,-.3619;-.8864,-2.0555,-2.1237;-.2718,-.1654,-.8366;-2.5448,2.9408,-1.7581;2.3838,2.4349,-.4778;3.3871,-2.3865,-1.4619;4.167,-1.8322,-1.3608;2.5082,-1.349,4.2076;1.8136,-1.0445,4.8003;2.9211,-2.0173,-2.2465;2.6026,-.6245,3.5718;-1.6835,3.3636,-1.9659;-1.2694,2.7611,-2.5929;2.1482,2.8132,.3765;1.1692,2.7574,.3819;-1.4216,-1.5517,2.5284;-.9856,-.7074,2.7819;-1.6008,-1.4652,1.5845;1.6753,-1.4712,.4038;2.3258,-1.866,-.2242;1.4415,-2.1459,1.0833;1.9806,-1.3274,-3.546;1.122,-1.728,-3.3722;1.8639,-.3995,-3.2532;1.489,1.1799,-2.492;.9772,1.728,-3.0957;.8208,.7784,-1.8981;-3.969,1.9836,-1.2168;-3.7227,1.8566,-.2774;-3.6648,1.1725,-1.6394;-.5582,2.3372,.3009;-.4373,1.4173,-.0188;-.9094,2.8052,-.4914;-.1361,.7261,3.2931;.7238,.7138,2.8139;-.6302,1.4519,2.9012;.9373,-3.011,2.504;.0614,-2.5737,2.5582;1.4895,-2.5155,3.1377;2.2834,.604,2.0335;2.1317,-.1231,1.3902;2.3346,1.4195,1.4908;-3.0179,1.6282,1.3816;-2.1292,1.9294,1.1029;.4047,-.7038,-.3558;-2.9173,.6757,1.4805; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2077.7194781239 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 1.896e-02 Time for diagonalization 0.025 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 0.049 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3465,-.948,-1.381;-2.1273,-.1371,-2.2314;-2.1957,-1.4552,-.3619;-.8864,-2.0555,-2.1237;-.2718,-.1654,-.8366;-2.5448,2.9408,-1.7581;2.3838,2.4349,-.4778;3.3871,-2.3865,-1.4619;4.167,-1.8322,-1.3608;2.5082,-1.349,4.2076;1.8136,-1.0445,4.8003;2.9211,-2.0173,-2.2465;2.6026,-.6245,3.5718;-1.6835,3.3636,-1.9659;-1.2694,2.7611,-2.5929;2.1482,2.8132,.3765;1.1692,2.7574,.3819;-1.4216,-1.5517,2.5284;-.9856,-.7074,2.7819;-1.6008,-1.4652,1.5845;1.6753,-1.4712,.4038;2.3258,-1.866,-.2242;1.4415,-2.1459,1.0833;1.9806,-1.3274,-3.546;1.122,-1.728,-3.3722;1.8639,-.3995,-3.2532;1.489,1.1799,-2.492;.9772,1.728,-3.0957;.8208,.7784,-1.8981;-3.969,1.9836,-1.2168;-3.7227,1.8566,-.2774;-3.6648,1.1725,-1.6394;-.5582,2.3372,.3009;-.4373,1.4173,-.0188;-.9094,2.8052,-.4914;-.1361,.7261,3.2931;.7238,.7138,2.8139;-.6302,1.4519,2.9012;.9373,-3.011,2.504;.0614,-2.5737,2.5582;1.4895,-2.5155,3.1377;2.2834,.604,2.0335;2.1317,-.1231,1.3902;2.3346,1.4195,1.4908;-3.0179,1.6282,1.3816;-2.1292,1.9294,1.1029;.4047,-.7038,-.3558;-2.9173,.6757,1.4805; 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 3416 GEPOL Volume 2063.6718 GEPOL Surface-area 1537.6185 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1467.89350084 2077.71947812 -3545.61297896 -6194.80672968 2649.19375072 -0.15689033 -2926.65181513 1458.75831429 2.00626230 90.999862315314 90.999862315314 181.999724630628 -94.282273562884 -8.210263831221 -102.492537394104 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.678228 -0.416204 -0.425137 -0.419275 -0.805244 0.453791 0.443972 -0.913114 0.459558 -0.895634 0.460903 0.460217 0.461434 -0.910228 0.458599 -0.914845 0.459965 -0.940610 0.454325 0.454982 -0.945018 0.467554 0.461141 -0.914973 0.455955 0.456424 -0.908164 0.464329 0.471498 -0.923481 0.451769 0.455689 -0.932593 0.470434 0.457538 -0.921515 0.458153 0.452081 -0.943775 0.448614 0.444428 -0.951332 0.462429 0.456344 -0.912966 0.464417 0.496455 0.452882 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3218 9.4162 9.4251 9.4193 8.8052 0.5462 0.5560 8.9131 0.5404 8.8956 0.5391 0.5398 0.5386 8.9102 0.5414 8.9148 0.5400 8.9406 0.5457 0.5450 8.9450 0.5324 0.5389 8.9150 0.5440 0.5436 8.9082 0.5357 0.5285 8.9235 0.5482 0.5443 8.9326 0.5296 0.5425 8.9215 0.5418 0.5479 8.9438 0.5514 0.5556 8.9513 0.5376 0.5437 8.9130 0.5356 0.5035 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6782 -0.4162 -0.4251 -0.4193 -0.8052 0.4538 0.4440 -0.9131 0.4596 -0.8956 0.4609 0.4602 0.4614 -0.9102 0.4586 -0.9148 0.4600 -0.9406 0.4543 0.4550 -0.9450 0.4676 0.4611 -0.9150 0.4560 0.4564 -0.9082 0.4643 0.4715 -0.9235 0.4518 0.4557 -0.9326 0.4704 0.4575 -0.9215 0.4582 0.4521 -0.9438 0.4486 0.4444 -0.9513 0.4624 0.4563 -0.9130 0.4644 0.4965 0.4529 3.6943 0.9851 0.9768 0.9777 1.8500 0.8223 0.8022 1.6315 0.7729 1.6441 0.7737 0.8147 0.7999 1.6332 0.7786 1.6269 0.8127 1.5958 0.8227 0.8057 1.6418 0.8105 0.8159 1.6292 0.7899 0.8180 1.6503 0.7709 0.8011 1.6189 0.8223 0.7983 1.6623 0.8013 0.8181 1.6172 0.8195 0.7907 1.5968 0.8256 0.8268 1.6171 0.8089 0.8205 1.6304 0.8083 0.7695 0.7901 3.6943 0.9851 0.9768 0.9777 1.8500 0.8223 0.8022 1.6315 0.7729 1.6441 0.7737 0.8147 0.7999 1.6332 0.7786 1.6269 0.8127 1.5958 0.8227 0.8057 1.6418 0.8105 0.8159 1.6292 0.7899 0.8180 1.6503 0.7709 0.8011 1.6189 0.8223 0.7983 1.6623 0.8013 0.8181 1.6172 0.8195 0.7907 1.5968 0.8256 0.8268 1.6171 0.8089 0.8205 1.6304 0.8083 0.7695 0.7901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8930 0.8659 0.9116 0.9208 0.1299 0.1284 0.6023 0.6681 0.1533 0.7655 0.7741 0.6560 0.1722 0.7715 0.7166 0.1293 0.1591 0.7684 0.1610 0.6720 0.1529 0.1382 0.6622 0.7276 0.1481 0.1577 0.6341 0.6358 0.1470 0.1539 0.1762 0.7558 0.6732 0.1448 0.7684 0.6566 0.6806 0.7410 0.1424 0.6563 0.6550 0.1335 0.6528 0.7647 0.1606 0.6781 0.6974 0.6567 0.6642 0.6682 0.7662 0 1 0 2 0 3 0 4 4 28 4 33 4 46 5 13 5 29 6 15 7 8 7 11 7 21 9 10 9 12 9 40 11 23 13 14 13 34 15 16 15 43 16 32 17 18 17 19 17 39 18 35 20 21 20 22 20 42 20 46 22 38 23 24 23 25 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 32 45 35 36 35 37 36 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023699727 -1467.751769221386 16.52036 -14.86020 1.66016 12.10966 -10.17432 1.93534 13.60577 -14.78017 -1.17440 2.80730 7.13558 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3467,-.9481,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3618;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.386,-1.4622;4.1662,-1.8308,-1.3616;2.5094,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6235,3.5716;-1.6832,3.3646,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7265,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1236,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2077.6918243452 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 1.896e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.048 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3467,-.9481,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3618;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.386,-1.4622;4.1662,-1.8308,-1.3616;2.5094,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6235,3.5716;-1.6832,3.3646,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7265,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1236,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; 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 3417 GEPOL Volume 2063.6706 GEPOL Surface-area 1537.6406 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89351116 2077.69182435 -3545.58533550 -6194.74407618 2649.15874068 -0.15696792 -2926.65209399 1458.75858283 2.00626212 90.999864278185 90.999864278185 181.999728556371 -94.282273862172 -8.210258466779 -102.492532328951 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.678254 -0.416217 -0.425128 -0.419286 -0.805227 0.453800 0.444014 -0.913116 0.459572 -0.895673 0.460886 0.460204 0.461434 -0.910163 0.458570 -0.914812 0.459976 -0.940567 0.454321 0.454966 -0.945002 0.467559 0.461142 -0.915009 0.455958 0.456410 -0.908169 0.464361 0.471456 -0.923525 0.451721 0.455684 -0.932569 0.470424 0.457531 -0.921500 0.458150 0.452047 -0.943786 0.448619 0.444407 -0.951320 0.462453 0.456370 -0.912977 0.464410 0.496447 0.452899 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3217 9.4162 9.4251 9.4193 8.8052 0.5462 0.5560 8.9131 0.5404 8.8957 0.5391 0.5398 0.5386 8.9102 0.5414 8.9148 0.5400 8.9406 0.5457 0.5450 8.9450 0.5324 0.5389 8.9150 0.5440 0.5436 8.9082 0.5356 0.5285 8.9235 0.5483 0.5443 8.9326 0.5296 0.5425 8.9215 0.5418 0.5480 8.9438 0.5514 0.5556 8.9513 0.5375 0.5436 8.9130 0.5356 0.5036 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6783 -0.4162 -0.4251 -0.4193 -0.8052 0.4538 0.4440 -0.9131 0.4596 -0.8957 0.4609 0.4602 0.4614 -0.9102 0.4586 -0.9148 0.4600 -0.9406 0.4543 0.4550 -0.9450 0.4676 0.4611 -0.9150 0.4560 0.4564 -0.9082 0.4644 0.4715 -0.9235 0.4517 0.4557 -0.9326 0.4704 0.4575 -0.9215 0.4582 0.4520 -0.9438 0.4486 0.4444 -0.9513 0.4625 0.4564 -0.9130 0.4644 0.4964 0.4529 3.6942 0.9851 0.9768 0.9777 1.8501 0.8223 0.8021 1.6315 0.7729 1.6441 0.7737 0.8147 0.7999 1.6332 0.7786 1.6269 0.8127 1.5959 0.8227 0.8057 1.6418 0.8105 0.8159 1.6291 0.7899 0.8180 1.6503 0.7708 0.8012 1.6188 0.8224 0.7984 1.6623 0.8013 0.8181 1.6172 0.8195 0.7908 1.5968 0.8256 0.8268 1.6172 0.8089 0.8205 1.6304 0.8083 0.7695 0.7900 3.6942 0.9851 0.9768 0.9777 1.8501 0.8223 0.8021 1.6315 0.7729 1.6441 0.7737 0.8147 0.7999 1.6332 0.7786 1.6269 0.8127 1.5959 0.8227 0.8057 1.6418 0.8105 0.8159 1.6291 0.7899 0.8180 1.6503 0.7708 0.8012 1.6188 0.8224 0.7984 1.6623 0.8013 0.8181 1.6172 0.8195 0.7908 1.5968 0.8256 0.8268 1.6172 0.8089 0.8205 1.6304 0.8083 0.7695 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8929 0.8660 0.9115 0.9208 0.1298 0.1283 0.6023 0.6682 0.1532 0.7655 0.7741 0.6560 0.1722 0.7715 0.7165 0.1293 0.1591 0.7685 0.1611 0.6720 0.1530 0.1382 0.6622 0.7277 0.1481 0.1577 0.6341 0.6359 0.1470 0.1539 0.1761 0.7558 0.6732 0.1448 0.7684 0.6566 0.6807 0.7409 0.1424 0.6564 0.6550 0.1335 0.6528 0.7647 0.1606 0.6781 0.6975 0.6567 0.6642 0.6682 0.7662 0 1 0 2 0 3 0 4 4 28 4 33 4 46 5 13 5 29 6 15 7 8 7 11 7 21 9 10 9 12 9 40 11 23 13 14 13 34 15 16 15 43 16 32 17 18 17 19 17 39 18 35 20 21 20 22 20 42 20 46 22 38 23 24 23 25 25 26 26 27 26 28 29 30 29 31 30 44 32 33 32 34 32 45 35 36 35 37 36 41 38 39 38 40 41 42 41 43 44 45 44 47 -0.023699748 -1467.751778205110 16.52682 -14.85947 1.66735 12.11264 -10.17406 1.93858 13.60573 -14.78040 -1.17466 2.81389 7.15234 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3467,-.9481,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3618;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.386,-1.4622;4.1662,-1.8308,-1.3616;2.5094,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6235,3.5716;-1.6832,3.3646,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7265,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1236,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2077.6918243452 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 1.896e-02 Time for diagonalization 0.026 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 0.049 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:-1.3467,-.9481,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3618;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.386,-1.4622;4.1662,-1.8308,-1.3616;2.5094,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6235,3.5716;-1.6832,3.3646,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7265,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1236,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; 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 3417 GEPOL Volume 2063.6706 GEPOL Surface-area 1537.6406 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89350517 2077.69182435 -3545.58532952 -6194.74418573 2649.15885621 -0.15696218 -2926.65199931 1458.75849414 2.00626218 90.999864274069 90.999864274069 181.999728548138 -94.282288473491 -8.210258612043 -102.492547085534 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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