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:2.0916,-.6022,.1285;2.782,-1.0922,-.9892;2.5738,-1.2515,1.2836;2.4223,.7821,.2561;.6833,-.8067,-.0595;-4.0561,.7144,1.1504;2.6679,1.7205,-1.7494;-3.3256,-.4498,-1.6844;-2.4161,-.085,-1.8136;1.0849,-.3742,3.8121;1.7725,-.7502,3.2516;-3.8001,-.2568,-2.4992;.278,-.4549,3.2597;-4.5539,.0005,.7406;-4.1548,-.0899,-.1487;2.4606,1.987,-2.6515;2.1408,1.1635,-3.0717;-2.6845,-3.0932,-.9316;-2.9535,-2.2302,-1.2943;-1.7229,-3.1413,-1.1063;-1.8033,1.8636,1.0686;-1.9003,1.5906,.1518;-.9191,2.3018,1.1026;.0402,-3.1044,-1.419;.1073,-2.8051,-2.331;.2814,-2.3146,-.892;-.8071,.3768,-2.0377;-.2903,.0181,-1.2823;-.6187,1.3444,-2.0439;-.9624,-.5324,2.0373;-1.6994,-1.1866,1.9323;-1.3325,.3384,1.7649;-3.0385,-2.1825,1.6527;-3.6592,-1.4594,1.4353;-2.8596,-2.592,.7784;.6544,2.9356,1.1653;.985,2.7459,2.074;1.1377,2.3078,.615;1.6738,2.2768,3.5759;1.4509,1.3229,3.6795;2.6092,2.2759,3.3462;-.0577,2.9945,-2.177;.8739,2.738,-2.3518;-.0545,3.318,-1.271;1.3245,-.383,-3.6975;1.7769,-.9911,-3.103;.1267,-.7237,.7535;.4966,-.1748,-3.2182; 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 2090.2226550034 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 1.835e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 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:2.0916,-.6022,.1285;2.782,-1.0922,-.9892;2.5738,-1.2515,1.2836;2.4223,.7821,.2561;.6833,-.8067,-.0595;-4.0561,.7144,1.1504;2.6679,1.7205,-1.7494;-3.3256,-.4498,-1.6844;-2.4161,-.085,-1.8136;1.0849,-.3742,3.8121;1.7725,-.7502,3.2516;-3.8001,-.2568,-2.4992;.278,-.4549,3.2597;-4.5539,.0005,.7406;-4.1548,-.0899,-.1487;2.4606,1.987,-2.6515;2.1408,1.1635,-3.0717;-2.6845,-3.0932,-.9316;-2.9535,-2.2302,-1.2943;-1.7229,-3.1413,-1.1063;-1.8033,1.8636,1.0686;-1.9003,1.5906,.1518;-.9191,2.3018,1.1026;.0402,-3.1044,-1.419;.1073,-2.8051,-2.331;.2814,-2.3146,-.892;-.8071,.3768,-2.0377;-.2903,.0181,-1.2823;-.6187,1.3444,-2.0439;-.9624,-.5324,2.0373;-1.6994,-1.1866,1.9323;-1.3325,.3384,1.7649;-3.0385,-2.1825,1.6527;-3.6592,-1.4594,1.4353;-2.8596,-2.592,.7784;.6544,2.9356,1.1653;.985,2.7459,2.074;1.1377,2.3078,.615;1.6738,2.2768,3.5759;1.4509,1.3229,3.6795;2.6092,2.2759,3.3462;-.0577,2.9945,-2.177;.8739,2.738,-2.3518;-.0545,3.318,-1.271;1.3245,-.383,-3.6975;1.7769,-.9911,-3.103;.1267,-.7237,.7535;.4966,-.1748,-3.2182; 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 3415 GEPOL Volume 2054.1637 GEPOL Surface-area 1504.6869 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89977789 2090.22265500 -3558.12243289 -6219.10620840 2660.98377551 -0.15909529 -2926.67357723 1458.77379933 2.00625592 90.999905893991 90.999905893991 181.999811787983 -94.286171809531 -8.213920735231 -102.500092544762 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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O H H O H H O H H H 0.686043 -0.413870 -0.414314 -0.427596 -0.804771 0.452288 0.458053 -0.900904 0.482171 -0.923628 0.455289 0.468100 0.466655 -0.917678 0.460380 -0.916662 0.450273 -0.951433 0.447428 0.448901 -0.919683 0.448597 0.464826 -0.919610 0.454155 0.476081 -0.936364 0.475597 0.463213 -0.946788 0.464211 0.460838 -0.946478 0.444420 0.446506 -0.934647 0.459401 0.455632 -0.914630 0.458958 0.457840 -0.913582 0.456408 0.456647 -0.913061 0.455290 0.486521 0.454976 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 4.3140 9.4139 9.4143 9.4276 8.8048 0.5477 0.5419 8.9009 0.5178 8.9236 0.5447 0.5319 0.5333 8.9177 0.5396 8.9167 0.5497 8.9514 0.5526 0.5511 8.9197 0.5514 0.5352 8.9196 0.5458 0.5239 8.9364 0.5244 0.5368 8.9468 0.5358 0.5392 8.9465 0.5556 0.5535 8.9346 0.5406 0.5444 8.9146 0.5410 0.5422 8.9136 0.5436 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0.6453 0.1709 0.1849 0.6891 0.6738 0.6530 0.7273 0.1644 0.6553 0.7745 0.6649 0.7639 0.7554 0.6848 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023940907 -1467.753929372920 -24.07849 23.57284 -0.50564 6.80374 -4.90187 1.90187 -3.26622 1.37717 -1.88905 2.72787 6.93370 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:2.0919,-.6002,.1285;2.7847,-1.0891,-.989;2.5758,-1.2481,1.2841;2.4186,.7849,.2554;.684,-.8083,-.0607;-4.0531,.7156,1.1531;2.6677,1.7199,-1.75;-3.3275,-.4506,-1.684;-2.4177,-.088,-1.8155;1.082,-.3739,3.814;1.7709,-.7514,3.2559;-3.8039,-.2588,-2.4979;.2764,-.4539,3.2597;-4.555,.0044,.743;-4.1554,-.0879,-.1456;2.4613,1.9881,-2.652;2.1433,1.1656,-3.0747;-2.6845,-3.094,-.9316;-2.9534,-2.2314,-1.2958;-1.7224,-3.1401,-1.1062;-1.8032,1.8647,1.0644;-1.8952,1.5905,.1463;-.9189,2.3042,1.1028;.0398,-3.1059,-1.4183;.1083,-2.8098,-2.3315;.283,-2.314,-.895;-.8072,.3748,-2.0381;-.2908,.0162,-1.2832;-.6221,1.3428,-2.0448;-.9609,-.5322,2.0362;-1.6979,-1.1862,1.9323;-1.331,.3383,1.7624;-3.0389,-2.1809,1.6525;-3.6605,-1.4582,1.4356;-2.8606,-2.5898,.7777;.6544,2.9394,1.1679;.984,2.742,2.0765;1.1382,2.3148,.6145;1.6758,2.2745,3.5794;1.4516,1.3209,3.6814;2.6107,2.2735,3.3502;-.0593,2.9925,-2.1763;.8726,2.7359,-2.3514;-.0555,3.3135,-1.2691;1.3258,-.3817,-3.6972;1.7768,-.9912,-3.1033;.1267,-.7279,.7521;.4968,-.1746,-3.2223; 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 2089.9296534273 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 1.839e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.096 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:2.0919,-.6002,.1285;2.7847,-1.0891,-.989;2.5758,-1.2481,1.2841;2.4186,.7849,.2554;.684,-.8083,-.0607;-4.0531,.7156,1.1531;2.6677,1.7199,-1.75;-3.3275,-.4506,-1.684;-2.4177,-.088,-1.8155;1.082,-.3739,3.814;1.7709,-.7514,3.2559;-3.8039,-.2588,-2.4979;.2764,-.4539,3.2597;-4.555,.0044,.743;-4.1554,-.0879,-.1456;2.4613,1.9881,-2.652;2.1433,1.1656,-3.0747;-2.6845,-3.094,-.9316;-2.9534,-2.2314,-1.2958;-1.7224,-3.1401,-1.1062;-1.8032,1.8647,1.0644;-1.8952,1.5905,.1463;-.9189,2.3042,1.1028;.0398,-3.1059,-1.4183;.1083,-2.8098,-2.3315;.283,-2.314,-.895;-.8072,.3748,-2.0381;-.2908,.0162,-1.2832;-.6221,1.3428,-2.0448;-.9609,-.5322,2.0362;-1.6979,-1.1862,1.9323;-1.331,.3383,1.7624;-3.0389,-2.1809,1.6525;-3.6605,-1.4582,1.4356;-2.8606,-2.5898,.7777;.6544,2.9394,1.1679;.984,2.742,2.0765;1.1382,2.3148,.6145;1.6758,2.2745,3.5794;1.4516,1.3209,3.6814;2.6107,2.2735,3.3502;-.0593,2.9925,-2.1763;.8726,2.7359,-2.3514;-.0555,3.3135,-1.2691;1.3258,-.3817,-3.6972;1.7768,-.9912,-3.1033;.1267,-.7279,.7521;.4968,-.1746,-3.2223; 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 3412 GEPOL Volume 2054.3577 GEPOL Surface-area 1504.8330 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89976394 2089.92965343 -3557.82941736 -6218.52053825 2660.69112089 -0.15913910 -2926.66803026 1458.76826632 2.00625973 90.999899460475 90.999899460475 181.999798920950 -94.285369654942 -8.213768605273 -102.499138260215 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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O H H O H H O H H H 0.686450 -0.414337 -0.414541 -0.427422 -0.804844 0.452238 0.458085 -0.900898 0.482045 -0.923567 0.455276 0.468107 0.466778 -0.917560 0.460238 -0.916698 0.450387 -0.951364 0.447327 0.448850 -0.919531 0.448477 0.464700 -0.919532 0.454137 0.476077 -0.936502 0.475595 0.463306 -0.946586 0.464307 0.460759 -0.946357 0.444300 0.446449 -0.934477 0.459328 0.455590 -0.914834 0.459066 0.457816 -0.913566 0.456313 0.456677 -0.913228 0.455475 0.486609 0.455083 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 4.3136 9.4143 9.4145 9.4274 8.8048 0.5478 0.5419 8.9009 0.5180 8.9236 0.5447 0.5319 0.5332 8.9176 0.5398 8.9167 0.5496 8.9514 0.5527 0.5512 8.9195 0.5515 0.5353 8.9195 0.5459 0.5239 8.9365 0.5244 0.5367 8.9466 0.5357 0.5392 8.9464 0.5557 0.5536 8.9345 0.5407 0.5444 8.9148 0.5409 0.5422 8.9136 0.5437 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0.8176 0.7748 1.6313 0.8184 0.7848 1.6284 0.7920 0.7855 0.8165 3.6806 0.9801 0.9885 0.9813 1.8501 0.7889 0.7942 1.6874 0.7895 1.6261 0.7960 0.7657 0.8053 1.6193 0.8112 1.6256 0.8235 1.5843 0.8220 0.8260 1.6274 0.7959 0.8108 1.6224 0.7828 0.7952 1.6592 0.7959 0.8147 1.6440 0.8164 0.8138 1.5973 0.8279 0.8304 1.6141 0.8173 0.8030 1.6280 0.8176 0.7748 1.6313 0.8184 0.7848 1.6284 0.7920 0.7855 0.8165 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9116 0.9059 0.8329 0.9162 0.1298 0.1363 0.6009 0.7675 0.7436 0.6314 0.7638 0.1290 0.1198 0.1524 0.7466 0.6696 0.1626 0.1356 0.6792 0.1389 0.6835 0.1527 0.1398 0.6995 0.6812 0.1578 0.1455 0.7619 0.6423 0.1619 0.1669 0.7732 0.6567 0.6453 0.6453 0.1301 0.1644 0.6282 0.6455 0.1708 0.1848 0.6893 0.6737 0.6531 0.7274 0.1643 0.6550 0.7746 0.6650 0.7638 0.7554 0.6852 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023933440 -1467.753985334740 -24.07819 23.57655 -0.50164 6.76453 -4.88392 1.88061 -3.27589 1.37688 -1.89901 2.71929 6.91189 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:2.0932,-.5964,.1267;2.7893,-1.0838,-.9905;2.5796,-1.2419,1.2832;2.4143,.7897,.2524;.6861,-.8106,-.0638;-4.0476,.7224,1.1571;2.6696,1.7233,-1.753;-3.3336,-.4538,-1.6837;-2.4239,-.0925,-1.8151;1.0745,-.375,3.819;1.7662,-.7528,3.2644;-3.8116,-.2635,-2.4968;.2712,-.4539,3.2611;-4.5543,.0122,.7507;-4.1588,-.082,-.1391;2.4621,1.9905,-2.6552;2.1457,1.1677,-3.0774;-2.6833,-3.0962,-.9313;-2.9523,-2.2341,-1.2971;-1.7205,-3.1393,-1.1067;-1.8007,1.8657,1.0554;-1.8877,1.5921,.1355;-.917,2.3076,1.0978;.0409,-3.1098,-1.4172;.1097,-2.816,-2.3314;.2838,-2.3147,-.8976;-.8108,.3701,-2.0397;-.2934,.0094,-1.2874;-.6275,1.3379,-2.0467;-.9582,-.5326,2.0327;-1.6961,-1.1853,1.9301;-1.3272,.3378,1.7576;-3.0397,-2.1789,1.6521;-3.6605,-1.4549,1.4371;-2.8627,-2.5859,.7759;.6535,2.9464,1.1759;.9895,2.7467,2.0827;1.1386,2.3262,.6188;1.677,2.2681,3.5861;1.4515,1.3149,3.6883;2.6123,2.2673,3.3603;-.0629,2.9869,-2.1757;.8695,2.7311,-2.35;-.0593,3.3051,-1.2673;1.3277,-.3823,-3.7013;1.7815,-.9892,-3.1071;.1283,-.7319,.7487;.5004,-.1732,-3.2278; 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 2089.1375135837 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 1.847e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.503 sec Total time needed 0.531 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:2.0932,-.5964,.1267;2.7893,-1.0838,-.9905;2.5796,-1.2419,1.2832;2.4143,.7897,.2524;.6861,-.8106,-.0638;-4.0476,.7224,1.1571;2.6696,1.7233,-1.753;-3.3336,-.4538,-1.6837;-2.4239,-.0925,-1.8151;1.0745,-.375,3.819;1.7662,-.7528,3.2644;-3.8116,-.2635,-2.4968;.2712,-.4539,3.2611;-4.5543,.0122,.7507;-4.1588,-.082,-.1391;2.4621,1.9905,-2.6552;2.1457,1.1677,-3.0774;-2.6833,-3.0962,-.9313;-2.9523,-2.2341,-1.2971;-1.7205,-3.1393,-1.1067;-1.8007,1.8657,1.0554;-1.8877,1.5921,.1355;-.917,2.3076,1.0978;.0409,-3.1098,-1.4172;.1097,-2.816,-2.3314;.2838,-2.3147,-.8976;-.8108,.3701,-2.0397;-.2934,.0094,-1.2874;-.6275,1.3379,-2.0467;-.9582,-.5326,2.0327;-1.6961,-1.1853,1.9301;-1.3272,.3378,1.7576;-3.0397,-2.1789,1.6521;-3.6605,-1.4549,1.4371;-2.8627,-2.5859,.7759;.6535,2.9464,1.1759;.9895,2.7467,2.0827;1.1386,2.3262,.6188;1.677,2.2681,3.5861;1.4515,1.3149,3.6883;2.6123,2.2673,3.3603;-.0629,2.9869,-2.1757;.8695,2.7311,-2.35;-.0593,3.3051,-1.2673;1.3277,-.3823,-3.7013;1.7815,-.9892,-3.1071;.1283,-.7319,.7487;.5004,-.1732,-3.2278; 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 3419 GEPOL Volume 2054.9755 GEPOL Surface-area 1505.6722 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89959366 2089.13751358 -3557.03710725 -6216.94192943 2659.90482219 -0.15932183 -2926.66150333 1458.76190967 2.00626400 90.999887436403 90.999887436403 181.999774872807 -94.284447404926 -8.213462435609 -102.497909840535 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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O H H O H H O H H H 0.686697 -0.415157 -0.414948 -0.427026 -0.804819 0.452252 0.458178 -0.900791 0.481752 -0.923303 0.455197 0.468073 0.467015 -0.917176 0.459942 -0.916435 0.450370 -0.951306 0.447181 0.448759 -0.919754 0.448307 0.464753 -0.919461 0.454120 0.476053 -0.936567 0.475379 0.463421 -0.946128 0.464386 0.460745 -0.946328 0.444243 0.446325 -0.934155 0.459166 0.455563 -0.915102 0.459118 0.457749 -0.913496 0.456171 0.456749 -0.912830 0.455463 0.486772 0.454885 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 4.3133 9.4152 9.4149 9.4270 8.8048 0.5477 0.5418 8.9008 0.5182 8.9233 0.5448 0.5319 0.5330 8.9172 0.5401 8.9164 0.5496 8.9513 0.5528 0.5512 8.9198 0.5517 0.5352 8.9195 0.5459 0.5239 8.9366 0.5246 0.5366 8.9461 0.5356 0.5393 8.9463 0.5558 0.5537 8.9342 0.5408 0.5444 8.9151 0.5409 0.5423 8.9135 0.5438 0.5433 8.9128 0.5445 0.5132 0.5451 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 0.6867 -0.4152 -0.4149 -0.4270 -0.8048 0.4523 0.4582 -0.9008 0.4818 -0.9233 0.4552 0.4681 0.4670 -0.9172 0.4599 -0.9164 0.4504 -0.9513 0.4472 0.4488 -0.9198 0.4483 0.4648 -0.9195 0.4541 0.4761 -0.9366 0.4754 0.4634 -0.9461 0.4644 0.4607 -0.9463 0.4442 0.4463 -0.9342 0.4592 0.4556 -0.9151 0.4591 0.4577 -0.9135 0.4562 0.4567 -0.9128 0.4555 0.4868 0.4549 3.6803 0.9789 0.9878 0.9818 1.8502 0.7891 0.7941 1.6872 0.7898 1.6265 0.7957 0.7657 0.8052 1.6196 0.8114 1.6259 0.8235 1.5844 0.8221 0.8260 1.6272 0.7962 0.8106 1.6226 0.7827 0.7952 1.6587 0.7962 0.8146 1.6447 0.8164 0.8138 1.5973 0.8279 0.8305 1.6143 0.8174 0.8027 1.6275 0.8176 0.7748 1.6313 0.8186 0.7846 1.6285 0.7921 0.7852 0.8168 3.6803 0.9789 0.9878 0.9818 1.8502 0.7891 0.7941 1.6872 0.7898 1.6265 0.7957 0.7657 0.8052 1.6196 0.8114 1.6259 0.8235 1.5844 0.8221 0.8260 1.6272 0.7962 0.8106 1.6226 0.7827 0.7952 1.6587 0.7962 0.8146 1.6447 0.8164 0.8138 1.5973 0.8279 0.8305 1.6143 0.8174 0.8027 1.6275 0.8176 0.7748 1.6313 0.8186 0.7846 1.6285 0.7921 0.7852 0.8168 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9104 0.9061 0.8338 0.9164 0.1300 0.1359 0.6009 0.7673 0.7436 0.6321 0.7638 0.1283 0.1199 0.1521 0.7472 0.6690 0.1631 0.1360 0.6802 0.1387 0.6840 0.1526 0.1392 0.6996 0.6809 0.1580 0.1459 0.7617 0.6421 0.1614 0.1669 0.7734 0.6565 0.6459 0.6454 0.1292 0.1642 0.6284 0.6460 0.1705 0.1846 0.6896 0.6737 0.6534 0.7277 0.1641 0.6545 0.7746 0.6652 0.7639 0.7555 0.6862 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023911000 -1467.754047629032 -24.07762 23.59009 -0.48753 6.72456 -4.84206 1.88250 -3.26564 1.36429 -1.90134 2.71967 6.91285 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:2.0942,-.5937,.1245;2.7915,-1.08,-.9928;2.582,-1.2379,1.2811;2.4122,.7929,.2499;.6877,-.8116,-.0661;-4.043,.7266,1.1608;2.6698,1.7247,-1.7539;-3.3378,-.4557,-1.6829;-2.4283,-.0951,-1.8164;1.0698,-.3759,3.8223;1.7627,-.755,3.2703;-3.8174,-.267,-2.4954;.2679,-.4543,3.262;-4.5533,.0183,.7556;-4.1599,-.0774,-.1348;2.4623,1.9933,-2.6556;2.1476,1.1708,-3.0796;-2.6826,-3.0969,-.9304;-2.9518,-2.2355,-1.2976;-1.7197,-3.1398,-1.1055;-1.7978,1.8672,1.049;-1.8804,1.5932,.1291;-.9148,2.3103,1.0952;.0407,-3.1115,-1.4165;.1109,-2.8194,-2.3312;.2866,-2.3162,-.8984;-.8134,.3662,-2.0419;-.2956,.005,-1.2904;-.6302,1.3339,-2.0487;-.9569,-.532,2.0299;-1.6952,-1.1843,1.9283;-1.3254,.3381,1.7536;-3.0402,-2.1771,1.6519;-3.6609,-1.453,1.4373;-2.8636,-2.5847,.776;.6547,2.9522,1.1827;.9857,2.7446,2.0895;1.1399,2.3337,.6236;1.6783,2.2649,3.5904;1.4496,1.3122,3.6923;2.6136,2.262,3.3648;-.0658,2.9832,-2.1755;.8668,2.7292,-2.351;-.0617,3.2999,-1.2666;1.3313,-.3813,-3.7031;1.785,-.9895,-3.1104;.1299,-.7326,.7464;.5017,-.1764,-3.2318; 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 2088.6851441162 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 1.850e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.056 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:2.0942,-.5937,.1245;2.7915,-1.08,-.9928;2.582,-1.2379,1.2811;2.4122,.7929,.2499;.6877,-.8116,-.0661;-4.043,.7266,1.1608;2.6698,1.7247,-1.7539;-3.3378,-.4557,-1.6829;-2.4283,-.0951,-1.8164;1.0698,-.3759,3.8223;1.7627,-.755,3.2703;-3.8174,-.267,-2.4954;.2679,-.4543,3.262;-4.5533,.0183,.7556;-4.1599,-.0774,-.1348;2.4623,1.9933,-2.6556;2.1476,1.1708,-3.0796;-2.6826,-3.0969,-.9304;-2.9518,-2.2355,-1.2976;-1.7197,-3.1398,-1.1055;-1.7978,1.8672,1.049;-1.8804,1.5932,.1291;-.9148,2.3103,1.0952;.0407,-3.1115,-1.4165;.1109,-2.8194,-2.3312;.2866,-2.3162,-.8984;-.8134,.3662,-2.0419;-.2956,.005,-1.2904;-.6302,1.3339,-2.0487;-.9569,-.532,2.0299;-1.6952,-1.1843,1.9283;-1.3254,.3381,1.7536;-3.0402,-2.1771,1.6519;-3.6609,-1.453,1.4373;-2.8636,-2.5847,.776;.6547,2.9522,1.1827;.9857,2.7446,2.0895;1.1399,2.3337,.6236;1.6783,2.2649,3.5904;1.4496,1.3122,3.6923;2.6136,2.262,3.3648;-.0658,2.9832,-2.1755;.8668,2.7292,-2.351;-.0617,3.2999,-1.2666;1.3313,-.3813,-3.7031;1.785,-.9895,-3.1104;.1299,-.7326,.7464;.5017,-.1764,-3.2318; 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 2055.1623 GEPOL Surface-area 1506.1512 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89948112 2088.68514412 -3556.58462523 -6216.04211594 2659.45749071 -0.15930604 -2926.66237437 1458.76289325 2.00626324 90.999880884565 90.999880884565 181.999761769129 -94.284457526816 -8.213328143963 -102.497785670779 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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O H H O H H O H H H 0.686411 -0.415480 -0.415019 -0.426815 -0.804711 0.452215 0.458186 -0.900662 0.481537 -0.923068 0.455128 0.468043 0.467152 -0.916959 0.459767 -0.916460 0.450435 -0.951374 0.447089 0.448784 -0.919808 0.448220 0.464726 -0.919479 0.454153 0.476096 -0.936543 0.475193 0.463490 -0.945874 0.464440 0.460764 -0.946285 0.444207 0.446341 -0.934043 0.459046 0.455427 -0.915247 0.459223 0.457705 -0.913477 0.456124 0.456816 -0.912597 0.455520 0.486839 0.454825 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 4.3136 9.4155 9.4150 9.4268 8.8047 0.5478 0.5418 8.9007 0.5185 8.9231 0.5449 0.5320 0.5328 8.9170 0.5402 8.9165 0.5496 8.9514 0.5529 0.5512 8.9198 0.5518 0.5353 8.9195 0.5458 0.5239 8.9365 0.5248 0.5365 8.9459 0.5356 0.5392 8.9463 0.5558 0.5537 8.9340 0.5410 0.5446 8.9152 0.5408 0.5423 8.9135 0.5439 0.5432 8.9126 0.5445 0.5132 0.5452 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 0.6864 -0.4155 -0.4150 -0.4268 -0.8047 0.4522 0.4582 -0.9007 0.4815 -0.9231 0.4551 0.4680 0.4672 -0.9170 0.4598 -0.9165 0.4504 -0.9514 0.4471 0.4488 -0.9198 0.4482 0.4647 -0.9195 0.4542 0.4761 -0.9365 0.4752 0.4635 -0.9459 0.4644 0.4608 -0.9463 0.4442 0.4463 -0.9340 0.4590 0.4554 -0.9152 0.4592 0.4577 -0.9135 0.4561 0.4568 -0.9126 0.4555 0.4868 0.4548 3.6807 0.9785 0.9875 0.9820 1.8504 0.7892 0.7942 1.6872 0.7901 1.6268 0.7955 0.7658 0.8050 1.6198 0.8115 1.6259 0.8234 1.5842 0.8222 0.8260 1.6271 0.7964 0.8106 1.6226 0.7826 0.7951 1.6586 0.7964 0.8145 1.6451 0.8163 0.8137 1.5973 0.8279 0.8305 1.6141 0.8175 0.8027 1.6273 0.8175 0.7749 1.6313 0.8186 0.7845 1.6286 0.7920 0.7851 0.8168 3.6807 0.9785 0.9875 0.9820 1.8504 0.7892 0.7942 1.6872 0.7901 1.6268 0.7955 0.7658 0.8050 1.6198 0.8115 1.6259 0.8234 1.5842 0.8222 0.8260 1.6271 0.7964 0.8106 1.6226 0.7826 0.7951 1.6586 0.7964 0.8145 1.6451 0.8163 0.8137 1.5973 0.8279 0.8305 1.6141 0.8175 0.8027 1.6273 0.8175 0.7749 1.6313 0.8186 0.7845 1.6286 0.7920 0.7851 0.8168 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9099 0.9066 0.8342 0.9167 0.1301 0.1357 0.6010 0.7672 0.7435 0.6325 0.7639 0.1279 0.1200 0.1519 0.7478 0.6687 0.1633 0.1361 0.6808 0.1385 0.6842 0.1526 0.1390 0.6996 0.6808 0.1580 0.1461 0.7616 0.6422 0.1610 0.1668 0.7735 0.6563 0.6463 0.6454 0.1286 0.1640 0.6284 0.6463 0.1703 0.1845 0.6897 0.6736 0.6535 0.7281 0.1642 0.6542 0.7747 0.6653 0.7639 0.7555 0.6868 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023897255 -1467.754067649006 -24.08485 23.59687 -0.48799 6.67791 -4.81920 1.85871 -3.25085 1.34602 -1.90483 2.70579 6.87758 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:2.0974,-.5853,.1178;2.7987,-1.0665,-.9997;2.5893,-1.2254,1.2745;2.4046,.8034,.2431;.6926,-.8144,-.0735;-4.0253,.7387,1.17;2.6696,1.7306,-1.7573;-3.3499,-.4606,-1.6796;-2.4409,-.1028,-1.8201;1.0551,-.3805,3.8319;1.7525,-.7633,3.2886;-3.8337,-.2767,-2.4907;.2589,-.4555,3.2623;-4.549,.037,.77;-4.1644,-.0654,-.1231;2.4616,2,-2.6585;2.1524,1.1766,-3.0847;-2.6805,-3.099,-.9274;-2.9526,-2.2398,-1.2975;-1.7173,-3.1402,-1.102;-1.792,1.8706,1.0303;-1.8546,1.5967,.1093;-.9119,2.3169,1.0956;.0416,-3.1166,-1.4138;.1143,-2.8314,-2.3304;.2925,-2.3194,-.9009;-.8209,.3538,-2.0504;-.3004,-.0069,-1.3004;-.6378,1.3215,-2.0565;-.9536,-.5299,2.0207;-1.6938,-1.1808,1.9231;-1.3207,.3394,1.7416;-3.0415,-2.1721,1.6519;-3.661,-1.4465,1.4399;-2.8662,-2.5802,.7759;.6553,2.9653,1.204;.9835,2.7441,2.1079;1.1448,2.3578,.6362;1.6791,2.2543,3.6033;1.4436,1.3025,3.7035;2.6152,2.2467,3.3795;-.0738,2.9725,-2.1764;.8597,2.7232,-2.3524;-.0715,3.2836,-1.2657;1.3415,-.3812,-3.7103;1.7953,-.9887,-3.1171;.1347,-.735,.7388;.5071,-.1834,-3.2437; 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 2087.4724678204 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 1.859e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 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:2.0974,-.5853,.1178;2.7987,-1.0665,-.9997;2.5893,-1.2254,1.2745;2.4046,.8034,.2431;.6926,-.8144,-.0735;-4.0253,.7387,1.17;2.6696,1.7306,-1.7573;-3.3499,-.4606,-1.6796;-2.4409,-.1028,-1.8201;1.0551,-.3805,3.8319;1.7525,-.7633,3.2886;-3.8337,-.2767,-2.4907;.2589,-.4555,3.2623;-4.549,.037,.77;-4.1644,-.0654,-.1231;2.4616,2,-2.6585;2.1524,1.1766,-3.0847;-2.6805,-3.099,-.9274;-2.9526,-2.2398,-1.2975;-1.7173,-3.1402,-1.102;-1.792,1.8706,1.0303;-1.8546,1.5967,.1093;-.9119,2.3169,1.0956;.0416,-3.1166,-1.4138;.1143,-2.8314,-2.3304;.2925,-2.3194,-.9009;-.8209,.3538,-2.0504;-.3004,-.0069,-1.3004;-.6378,1.3215,-2.0565;-.9536,-.5299,2.0207;-1.6938,-1.1808,1.9231;-1.3207,.3394,1.7416;-3.0415,-2.1721,1.6519;-3.661,-1.4465,1.4399;-2.8662,-2.5802,.7759;.6553,2.9653,1.204;.9835,2.7441,2.1079;1.1448,2.3578,.6362;1.6791,2.2543,3.6033;1.4436,1.3025,3.7035;2.6152,2.2467,3.3795;-.0738,2.9725,-2.1764;.8597,2.7232,-2.3524;-.0715,3.2836,-1.2657;1.3415,-.3812,-3.7103;1.7953,-.9887,-3.1171;.1347,-.735,.7388;.5071,-.1834,-3.2437; 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 3415 GEPOL Volume 2055.6953 GEPOL Surface-area 1507.4539 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89917450 2087.47246782 -3555.37164232 -6213.63120375 2658.25956143 -0.15930975 -2926.66041080 1458.76123630 2.00626418 90.999875412416 90.999875412416 181.999750824832 -94.284108625933 -8.212961036013 -102.497069661946 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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O H H O H H O H H H 0.685445 -0.416076 -0.415113 -0.426455 -0.804355 0.452045 0.458309 -0.900346 0.480954 -0.922369 0.454960 0.467966 0.467466 -0.916656 0.459299 -0.916409 0.450447 -0.951417 0.446949 0.448858 -0.919719 0.448001 0.464786 -0.919621 0.454214 0.476195 -0.936308 0.474652 0.463625 -0.945308 0.464490 0.460800 -0.946081 0.444103 0.446428 -0.933934 0.459040 0.455017 -0.915652 0.459425 0.457638 -0.913354 0.456045 0.456919 -0.911957 0.455642 0.487006 0.454408 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 4.3146 9.4161 9.4151 9.4265 8.8044 0.5480 0.5417 8.9003 0.5190 8.9224 0.5450 0.5320 0.5325 8.9167 0.5407 8.9164 0.5496 8.9514 0.5531 0.5511 8.9197 0.5520 0.5352 8.9196 0.5458 0.5238 8.9363 0.5253 0.5364 8.9453 0.5355 0.5392 8.9461 0.5559 0.5536 8.9339 0.5410 0.5450 8.9157 0.5406 0.5424 8.9134 0.5440 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0.6474 0.6457 0.1269 0.1634 0.6283 0.6471 0.1697 0.1846 0.6903 0.6733 0.6536 0.7293 0.1643 0.6534 0.7747 0.6655 0.7642 0.7555 0.6886 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023859005 -1467.754101741753 -24.09104 23.62119 -0.46984 6.55087 -4.73796 1.81291 -3.19744 1.29103 -1.90640 2.67241 6.79273 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:2.1029,-.5694,.1059;2.8108,-1.0387,-1.0129;2.6026,-1.2049,1.2608;2.3917,.8229,.2343;.7012,-.8173,-.087;-3.9873,.7591,1.1834;2.6671,1.741,-1.7628;-3.3704,-.4681,-1.6725;-2.4616,-.1154,-1.8246;1.0277,-.3905,3.8476;1.7345,-.78,3.3213;-3.8594,-.2933,-2.4826;.2434,-.4592,3.2596;-4.5379,.0706,.7945;-4.1722,-.0454,-.1047;2.4587,2.0107,-2.6637;2.1582,1.1852,-3.0923;-2.6772,-3.1014,-.9202;-2.9552,-2.2461,-1.2945;-1.7141,-3.1409,-1.0953;-1.7818,1.8776,.9996;-1.8103,1.6027,.077;-.9077,2.3305,1.0958;.0445,-3.1253,-1.4082;.1202,-2.8526,-2.3282;.3026,-2.3248,-.9039;-.8331,.3304,-2.0687;-.3082,-.0277,-1.3207;-.6491,1.298,-2.0742;-.9489,-.5252,2.0037;-1.6914,-1.1745,1.912;-1.3141,.3429,1.7207;-3.0432,-2.1631,1.6536;-3.6606,-1.435,1.4461;-2.8712,-2.5729,.7779;.657,2.9886,1.2437;.9805,2.7417,2.1425;1.1509,2.4,.6595;1.6797,2.2342,3.6272;1.4329,1.2846,3.7258;2.6148,2.2162,3.3986;-.088,2.9529,-2.1803;.8479,2.7132,-2.3558;-.0913,3.2551,-1.2667;1.3592,-.381,-3.7227;1.8143,-.9858,-3.1275;.1424,-.737,.7245;.5178,-.1965,-3.2629; 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 2085.4905861602 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 1.874e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.051 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:2.1029,-.5694,.1059;2.8108,-1.0387,-1.0129;2.6026,-1.2049,1.2608;2.3917,.8229,.2343;.7012,-.8173,-.087;-3.9873,.7591,1.1834;2.6671,1.741,-1.7628;-3.3704,-.4681,-1.6725;-2.4616,-.1154,-1.8246;1.0277,-.3905,3.8476;1.7345,-.78,3.3213;-3.8594,-.2933,-2.4826;.2434,-.4592,3.2596;-4.5379,.0706,.7945;-4.1722,-.0454,-.1047;2.4587,2.0107,-2.6637;2.1582,1.1852,-3.0923;-2.6772,-3.1014,-.9202;-2.9552,-2.2461,-1.2945;-1.7141,-3.1409,-1.0953;-1.7818,1.8776,.9996;-1.8103,1.6027,.077;-.9077,2.3305,1.0958;.0445,-3.1253,-1.4082;.1202,-2.8526,-2.3282;.3026,-2.3248,-.9039;-.8331,.3304,-2.0687;-.3082,-.0277,-1.3207;-.6491,1.298,-2.0742;-.9489,-.5252,2.0037;-1.6914,-1.1745,1.912;-1.3141,.3429,1.7207;-3.0432,-2.1631,1.6536;-3.6606,-1.435,1.4461;-2.8712,-2.5729,.7779;.657,2.9886,1.2437;.9805,2.7417,2.1425;1.1509,2.4,.6595;1.6797,2.2342,3.6272;1.4329,1.2846,3.7258;2.6148,2.2162,3.3986;-.088,2.9529,-2.1803;.8479,2.7132,-2.3558;-.0913,3.2551,-1.2667;1.3592,-.381,-3.7227;1.8143,-.9858,-3.1275;.1424,-.737,.7245;.5178,-.1965,-3.2629; 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 3413 GEPOL Volume 2056.5858 GEPOL Surface-area 1510.1648 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89864025 2085.49058616 -3553.38922641 -6209.67148936 2656.28226295 -0.15953692 -2926.64360382 1458.74496356 2.00627504 90.999904678098 90.999904678098 181.999809356196 -94.282152085322 -8.212322739069 -102.494474824391 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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O H H O H H O H H H 0.683507 -0.416794 -0.414825 -0.426398 -0.803751 0.451674 0.458520 -0.899625 0.479956 -0.920988 0.454543 0.467803 0.467939 -0.916438 0.458576 -0.916372 0.450445 -0.951438 0.446852 0.448961 -0.919606 0.447936 0.464960 -0.919775 0.454280 0.476233 -0.935550 0.473631 0.463721 -0.944832 0.464650 0.461037 -0.945747 0.443970 0.446715 -0.933635 0.458849 0.454218 -0.916000 0.459695 0.457509 -0.913431 0.456042 0.457179 -0.910959 0.455757 0.487263 0.453742 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 4.3165 9.4168 9.4148 9.4264 8.8038 0.5483 0.5415 8.8996 0.5200 8.9210 0.5455 0.5322 0.5321 8.9164 0.5414 8.9164 0.5496 8.9514 0.5531 0.5510 8.9196 0.5521 0.5350 8.9198 0.5457 0.5238 8.9356 0.5264 0.5363 8.9448 0.5353 0.5390 8.9457 0.5560 0.5533 8.9336 0.5412 0.5458 8.9160 0.5403 0.5425 8.9134 0.5440 0.5428 8.9110 0.5442 0.5127 0.5463 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 0.6835 -0.4168 -0.4148 -0.4264 -0.8038 0.4517 0.4585 -0.8996 0.4800 -0.9210 0.4545 0.4678 0.4679 -0.9164 0.4586 -0.9164 0.4504 -0.9514 0.4469 0.4490 -0.9196 0.4479 0.4650 -0.9198 0.4543 0.4762 -0.9356 0.4736 0.4637 -0.9448 0.4647 0.4610 -0.9457 0.4440 0.4467 -0.9336 0.4588 0.4542 -0.9160 0.4597 0.4575 -0.9134 0.4560 0.4572 -0.9110 0.4558 0.4873 0.4537 3.6849 0.9766 0.9862 0.9820 1.8519 0.7911 0.7942 1.6875 0.7916 1.6290 0.7937 0.7660 0.8043 1.6198 0.8123 1.6263 0.8231 1.5839 0.8224 0.8261 1.6285 0.7977 0.8103 1.6222 0.7820 0.7951 1.6587 0.7980 0.8139 1.6466 0.8161 0.8133 1.5977 0.8280 0.8304 1.6126 0.8180 0.8030 1.6264 0.8170 0.7751 1.6309 0.8189 0.7836 1.6298 0.7917 0.7840 0.8171 3.6849 0.9766 0.9862 0.9820 1.8519 0.7911 0.7942 1.6875 0.7916 1.6290 0.7937 0.7660 0.8043 1.6198 0.8123 1.6263 0.8231 1.5839 0.8224 0.8261 1.6285 0.7977 0.8103 1.6222 0.7820 0.7951 1.6587 0.7980 0.8139 1.6466 0.8161 0.8133 1.5977 0.8280 0.8304 1.6126 0.8180 0.8030 1.6264 0.8170 0.7751 1.6309 0.8189 0.7836 1.6298 0.7917 0.7840 0.8171 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9071 0.9124 0.8358 0.9185 0.1311 0.1339 0.6021 0.7655 0.7425 0.6357 0.7642 0.1254 0.1204 0.1502 0.7528 0.6664 0.1646 0.1377 0.6844 0.1371 0.6855 0.1528 0.1374 0.6996 0.6800 0.1587 0.1468 0.7603 0.6426 0.1585 0.1661 0.7740 0.6556 0.6495 0.6464 0.1247 0.1624 0.6279 0.6480 0.1686 0.1849 0.6911 0.6726 0.6535 0.7314 0.1647 0.6524 0.7748 0.6654 0.7645 0.7554 0.6911 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023798837 -1467.754090312485 -24.10622 23.66108 -0.44514 6.31063 -4.58738 1.72324 -3.11006 1.19311 -1.91696 2.61581 6.64885 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.7031,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0206,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2966,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4565,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9034;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6342;1.4291,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9477,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7196;.5213,-.1989,-3.2673; 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 2085.2970120653 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 1.875e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.072 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.7031,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0206,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2966,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4565,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9034;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6342;1.4291,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9477,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7196;.5213,-.1989,-3.2673; 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 3419 GEPOL Volume 2056.5672 GEPOL Surface-area 1510.6890 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89858667 2085.29701207 -3553.19559873 -6209.27392192 2656.07832319 -0.15968150 -2926.66007335 1458.76148669 2.00626360 90.999916853547 90.999916853547 181.999833707093 -94.283822658895 -8.212404476867 -102.496227135762 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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49.0331 49.0520 49.0865 49.1370 49.2401 49.2816 49.3118 49.4042 49.4482 49.4825 49.5234 49.6044 49.6629 49.6931 49.8173 50.1526 50.5813 50.8377 51.0836 51.3490 51.7090 51.9331 52.3583 52.5732 53.2974 53.6426 53.9731 54.2243 54.3848 54.5513 54.7806 54.9737 55.2053 55.5529 56.2305 56.6365 57.4824 57.6680 64.0748 66.5541 66.8595 67.4216 67.7172 67.9863 68.1535 68.4329 68.6234 68.9833 69.3316 69.4788 69.7125 69.8343 70.1684 71.0114 71.1953 72.4457 72.7206 73.1364 73.6902 73.9206 74.3739 74.4718 74.6028 74.9275 75.1115 75.4537 75.5713 75.6799 76.0463 76.2247 76.6493 77.4746 85.6795 87.5943 89.1528 89.5356 271.1521 687.3685 689.0275 689.0771 690.4418 691.7386 693.0399 693.1639 693.8832 694.8194 695.0875 695.9840 696.3081 696.8222 697.8341 698.2671 890.4525 891.4509 899.0802 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 0.682960 -0.416591 -0.414715 -0.426674 -0.803632 0.451606 0.458596 -0.899592 0.479925 -0.921069 0.454570 0.467863 0.468140 -0.916810 0.458584 -0.916423 0.450402 -0.951255 0.446927 0.448950 -0.919329 0.448033 0.465073 -0.919935 0.454309 0.476240 -0.935577 0.473536 0.463722 -0.944728 0.464609 0.461072 -0.945631 0.444004 0.446808 -0.933902 0.458897 0.454132 -0.915900 0.459728 0.457521 -0.913441 0.456085 0.457176 -0.910981 0.455731 0.487304 0.453682 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 4.3170 9.4166 9.4147 9.4267 8.8036 0.5484 0.5414 8.8996 0.5201 8.9211 0.5454 0.5321 0.5319 8.9168 0.5414 8.9164 0.5496 8.9513 0.5531 0.5511 8.9193 0.5520 0.5349 8.9199 0.5457 0.5238 8.9356 0.5265 0.5363 8.9447 0.5354 0.5389 8.9456 0.5560 0.5532 8.9339 0.5411 0.5459 8.9159 0.5403 0.5425 8.9134 0.5439 0.5428 8.9110 0.5443 0.5127 0.5463 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 0.6830 -0.4166 -0.4147 -0.4267 -0.8036 0.4516 0.4586 -0.8996 0.4799 -0.9211 0.4546 0.4679 0.4681 -0.9168 0.4586 -0.9164 0.4504 -0.9513 0.4469 0.4489 -0.9193 0.4480 0.4651 -0.9199 0.4543 0.4762 -0.9356 0.4735 0.4637 -0.9447 0.4646 0.4611 -0.9456 0.4440 0.4468 -0.9339 0.4589 0.4541 -0.9159 0.4597 0.4575 -0.9134 0.4561 0.4572 -0.9110 0.4557 0.4873 0.4537 3.6857 0.9769 0.9861 0.9814 1.8521 0.7915 0.7942 1.6876 0.7916 1.6288 0.7933 0.7659 0.8042 1.6194 0.8123 1.6264 0.8231 1.5841 0.8224 0.8261 1.6291 0.7976 0.8103 1.6219 0.7819 0.7952 1.6587 0.7981 0.8138 1.6467 0.8162 0.8133 1.5979 0.8280 0.8303 1.6119 0.8180 0.8029 1.6267 0.8170 0.7751 1.6308 0.8189 0.7835 1.6298 0.7918 0.7839 0.8171 3.6857 0.9769 0.9861 0.9814 1.8521 0.7915 0.7942 1.6876 0.7916 1.6288 0.7933 0.7659 0.8042 1.6194 0.8123 1.6264 0.8231 1.5841 0.8224 0.8261 1.6291 0.7976 0.8103 1.6219 0.7819 0.7952 1.6587 0.7981 0.8138 1.6467 0.8162 0.8133 1.5979 0.8280 0.8303 1.6119 0.8180 0.8029 1.6267 0.8170 0.7751 1.6308 0.8189 0.7835 1.6298 0.7918 0.7839 0.8171 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9069 0.9135 0.8356 0.9188 0.1311 0.1337 0.6022 0.7651 0.7422 0.6359 0.7642 0.1255 0.1204 0.1501 0.7536 0.6658 0.1645 0.1381 0.6844 0.1369 0.6854 0.1531 0.1375 0.6996 0.6802 0.1588 0.1465 0.7603 0.6429 0.1583 0.1658 0.7741 0.6556 0.6498 0.6465 0.1246 0.1624 0.6276 0.6481 0.1684 0.1852 0.6912 0.6724 0.6534 0.7319 0.1649 0.6525 0.7747 0.6651 0.7648 0.7552 0.6913 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 14 7 18 8 26 9 10 9 12 9 39 12 29 13 14 13 33 15 16 15 42 16 44 17 18 17 19 17 34 19 23 20 21 20 22 20 31 22 35 23 24 23 25 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023792151 -1467.754091368686 -24.11243 23.66855 -0.44388 6.26089 -4.55285 1.70804 -3.07378 1.15890 -1.91487 2.60407 6.61901 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.7031,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0206,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2966,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4565,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9034;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6342;1.4291,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9477,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7196;.5213,-.1989,-3.2673; 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 2085.2970120653 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 1.875e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.070 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.7031,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0206,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2966,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4565,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9034;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6342;1.4291,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9477,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7196;.5213,-.1989,-3.2673; 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 3419 GEPOL Volume 2056.5672 GEPOL Surface-area 1510.6890 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89854294 2085.29701207 -3553.19555501 -6209.27158955 2656.07603454 -0.15968075 -2926.65720737 1458.75866442 2.00626552 90.999916852973 90.999916852973 181.999833705946 -94.283742577365 -8.212401730394 -102.496144307759 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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