Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6629,.1885,.0999;2.907,.3623,-.4801;1.7811,-.3319,1.3836;.9776,1.4024,.1261;.9085,-.8204,-.7318;.1072,-1.2656,-.2619;.5514,-.4713,-1.6462;-1.6642,-2.2433,-.298;-2.673,.1116,-1.3223;-1.2145,-.8631,3.5839;-.0621,-.024,-2.8991;-1.031,.0368,-2.7042;-2.1158,.6012,1.0781;-1.4315,1.1119,.629;.2221,.8832,-3.0516;-1.7717,.4955,1.993;-2.6747,.1089,-2.2886;-2.9732,.994,-2.5291;-1.1255,-1.8292,.3863;-1.5997,-.9969,.6261;-.9466,.0589,3.4966;-.0423,.0046,3.1688; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.5624006747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.6629,.1885,.0999;2.907,.3623,-.4801;1.7811,-.3319,1.3836;.9776,1.4024,.1261;.9085,-.8204,-.7318;.1072,-1.2656,-.2619;.5514,-.4713,-1.6462;-1.6642,-2.2433,-.298;-2.673,.1116,-1.3223;-1.2145,-.8631,3.5839;-.0621,-.024,-2.8991;-1.031,.0368,-2.7042;-2.1158,.6012,1.0781;-1.4315,1.1119,.629;.2221,.8832,-3.0516;-1.7717,.4955,1.993;-2.6747,.1089,-2.2886;-2.9732,.994,-2.5291;-1.1255,-1.8292,.3863;-1.5997,-.9969,.6261;-.9466,.0589,3.4966;-.0423,.0046,3.1688; 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 1584 GEPOL Volume 1059.5404 GEPOL Surface-area 801.4825 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72351456 668.56240067 -1450.28591524 -2415.32134463 965.03542939 -0.08313691 -1558.63429124 776.91077668 2.00619471 45.999967483189 45.999967483189 91.999934966378 -49.228744245672 -4.182674665825 -53.411418911497 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6631 -681.6253 -681.5510 -531.1571 -530.6568 -530.6144 -530.5967 -530.5598 -530.2691 -192.2256 -35.6777 -34.3807 -34.3222 -31.4842 -30.7498 -30.6479 -30.4643 -30.2167 -29.9572 -17.6660 -17.2644 -16.3842 -16.2987 -16.2394 -16.1246 -16.0015 -15.8767 -15.2841 -15.0182 -13.4977 -13.0742 -12.9900 -12.8018 -12.7384 -12.5164 -12.3992 -12.3077 -12.0334 -11.9710 -11.5083 -11.3443 -10.4895 -10.4248 -10.3700 -10.3597 -10.0983 2.5457 3.6819 4.5614 4.9187 5.0548 5.7404 6.5680 6.6829 6.9724 7.9642 8.0735 8.4089 8.7235 9.1414 9.8299 10.5962 11.3347 13.2560 13.8196 15.0228 21.6920 22.6050 22.8645 23.1262 23.8637 24.2987 24.9098 25.1514 25.3584 25.4795 25.9110 26.5948 26.8305 27.0611 27.8212 28.0271 28.1593 28.6521 29.1292 29.9845 30.3287 30.7212 30.9816 31.2241 31.2690 31.8635 32.3544 32.6100 32.7711 33.0914 33.1722 33.3902 33.7911 34.0990 34.5215 34.8809 35.1825 35.9860 36.4496 36.9247 37.0637 37.4938 37.8570 39.3412 39.7425 40.9222 41.4970 45.1525 45.8321 46.0368 47.2435 47.5305 47.6316 47.7732 47.9406 47.9701 48.1101 48.2933 48.3662 48.3987 48.4951 48.6701 48.8295 49.0065 49.0563 49.1394 49.2963 49.4868 49.8330 51.7278 51.8898 52.0277 52.5787 53.2945 54.0312 55.0981 56.7659 60.1103 64.7989 65.1498 66.4729 67.3077 67.9479 68.7606 69.1154 69.5464 70.1409 72.4499 72.6004 73.8925 74.6050 74.8690 76.4735 80.0829 82.2332 88.1994 88.8813 88.9835 270.1615 687.3161 688.3984 691.0366 694.0557 696.0794 698.6242 890.4846 891.2283 899.3886 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.708410 -0.388430 -0.398801 -0.403462 -0.820262 0.519686 0.527320 0.475970 0.469199 0.471162 -0.902886 0.477842 -0.909229 0.459995 0.476899 0.463756 -0.870127 0.475010 -0.901591 0.473390 -0.871094 0.467240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2916 9.3884 9.3988 9.4035 8.8203 0.4803 0.4727 0.5240 0.5308 0.5288 8.9029 0.5222 8.9092 0.5400 0.5231 0.5362 8.8701 0.5250 8.9016 0.5266 8.8711 0.5328 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7084 -0.3884 -0.3988 -0.4035 -0.8203 0.5197 0.5273 0.4760 0.4692 0.4712 -0.9029 0.4778 -0.9092 0.4600 0.4769 0.4638 -0.8701 0.4750 -0.9016 0.4734 -0.8711 0.4672 3.6598 1.0118 1.0005 0.9984 1.8145 0.7528 0.7420 0.7597 0.7758 0.7631 1.6696 0.7971 1.6450 0.7832 0.7584 0.8078 1.6878 0.7591 1.6705 0.8018 1.6809 0.7748 3.6598 1.0118 1.0005 0.9984 1.8145 0.7528 0.7420 0.7597 0.7758 0.7631 1.6696 0.7971 1.6450 0.7832 0.7584 0.8078 1.6878 0.7591 1.6705 0.8018 1.6809 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9821 0.9450 0.9364 0.7459 0.5135 0.4985 0.2342 0.2373 0.7576 0.7454 0.7632 0.6321 0.7566 0.1630 0.7558 0.6644 0.1608 0.1441 0.7602 0.6350 0.7536 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 15 20 16 17 18 19 20 21 -0.008377376 -781.662352262987 -19.97842 16.46591 -3.51251 -3.41241 3.42544 0.01303 -2.89853 1.79099 -1.10753 3.68300 9.36145 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3852;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3052;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6253;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1093,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.5684528055 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.029e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3852;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3052;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6253;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1093,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; 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 1585 GEPOL Volume 1059.8980 GEPOL Surface-area 802.0216 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72344355 668.56845281 -1450.29189636 -2415.33138328 965.03948692 -0.08326884 -1558.63938487 776.91594132 2.00618793 45.999963923129 45.999963923129 91.999927846257 -49.229726733848 -4.182697502830 -53.412424236678 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6618 -681.6188 -681.5524 -531.1594 -530.6391 -530.6189 -530.5978 -530.5548 -530.2565 -192.2281 -35.6716 -34.3783 -34.3153 -31.4871 -30.7553 -30.6529 -30.4699 -30.2194 -29.9637 -17.6676 -17.2671 -16.3762 -16.2979 -16.2486 -16.1271 -15.9987 -15.8829 -15.2787 -15.0143 -13.4966 -13.0749 -12.9894 -12.8000 -12.7392 -12.5207 -12.3973 -12.3044 -12.0315 -11.9698 -11.5066 -11.3456 -10.4933 -10.4250 -10.3697 -10.3611 -10.0964 2.5488 3.6863 4.5538 4.9237 5.0671 5.7494 6.5862 6.6854 6.9702 7.9676 8.0749 8.4035 8.7263 9.1408 9.8302 10.5822 11.3416 13.2424 13.8054 15.0086 21.6886 22.6102 22.8703 23.1280 23.8783 24.3051 24.9177 25.1480 25.3608 25.4810 25.9054 26.6119 26.8498 27.0598 27.8197 28.0265 28.1668 28.6560 29.1346 29.9785 30.3299 30.7319 30.9874 31.2149 31.2604 31.8697 32.3517 32.6199 32.7860 33.0914 33.1873 33.3741 33.7862 34.1026 34.5252 34.8784 35.1806 35.9809 36.4472 36.9224 37.0704 37.4861 37.8479 39.3591 39.6389 40.9308 41.4759 45.1443 45.8339 46.0115 47.2335 47.5337 47.6315 47.7709 47.9356 47.9712 48.1047 48.2889 48.3667 48.3954 48.4942 48.6694 48.8270 48.9975 49.0382 49.1416 49.2944 49.4729 49.8173 51.7305 51.8917 52.0404 52.5745 53.2907 54.0297 55.0996 56.7757 60.1258 64.8280 65.1979 66.4614 67.3116 68.0094 68.7423 69.1429 69.5505 70.1354 72.4901 72.6163 73.9211 74.5848 74.8882 76.4667 80.0741 82.2372 88.1679 88.8838 88.9610 270.1550 687.3186 688.4132 691.0483 694.0502 696.0935 698.6265 890.4839 891.2058 899.3664 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.708567 -0.389167 -0.398916 -0.403785 -0.819711 0.519725 0.527326 0.475976 0.469209 0.471096 -0.902961 0.477884 -0.909039 0.460075 0.476918 0.463719 -0.869846 0.474885 -0.901504 0.473600 -0.871170 0.467119 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2914 9.3892 9.3989 9.4038 8.8197 0.4803 0.4727 0.5240 0.5308 0.5289 8.9030 0.5221 8.9090 0.5399 0.5231 0.5363 8.8698 0.5251 8.9015 0.5264 8.8712 0.5329 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7086 -0.3892 -0.3989 -0.4038 -0.8197 0.5197 0.5273 0.4760 0.4692 0.4711 -0.9030 0.4779 -0.9090 0.4601 0.4769 0.4637 -0.8698 0.4749 -0.9015 0.4736 -0.8712 0.4671 3.6597 1.0109 1.0003 0.9979 1.8151 0.7527 0.7421 0.7597 0.7755 0.7631 1.6695 0.7969 1.6449 0.7828 0.7584 0.8078 1.6880 0.7592 1.6710 0.8016 1.6806 0.7751 3.6597 1.0109 1.0003 0.9979 1.8151 0.7527 0.7421 0.7597 0.7755 0.7631 1.6695 0.7969 1.6449 0.7828 0.7584 0.8078 1.6880 0.7592 1.6710 0.8016 1.6806 0.7751 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 0.9444 0.9369 0.7468 0.5128 0.4989 0.2348 0.2370 0.7576 0.7458 0.7633 0.6324 0.7566 0.1625 0.7564 0.6647 0.1608 0.1440 0.7604 0.6348 0.7534 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 15 20 16 17 18 19 20 21 -0.008375636 -781.662365963808 -19.95677 16.44130 -3.51547 -3.40840 3.43333 0.02493 -2.90473 1.78711 -1.11762 3.68894 9.37653 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3852;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3052;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6253;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1093,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.5684528055 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.029e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3852;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3052;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6253;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1093,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; 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 1585 GEPOL Volume 1059.8980 GEPOL Surface-area 802.0216 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72346828 668.56845281 -1450.29192108 -2415.33280075 965.04087967 -0.08327051 -1558.64088874 776.91742047 2.00618605 45.999963924642 45.999963924642 91.999927849284 -49.229772120086 -4.182699571302 -53.412471691388 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6621 -681.6133 -681.5515 -531.1618 -530.6553 -530.6117 -530.5989 -530.5579 -530.2612 -192.2280 -35.6709 -34.3781 -34.3140 -31.4875 -30.7572 -30.6547 -30.4711 -30.2197 -29.9650 -17.6676 -17.2675 -16.3754 -16.2984 -16.2519 -16.1279 -15.9983 -15.8843 -15.2780 -15.0139 -13.4961 -13.0756 -12.9889 -12.7999 -12.7408 -12.5207 -12.3989 -12.3052 -12.0315 -11.9695 -11.5058 -11.3452 -10.4952 -10.4242 -10.3716 -10.3625 -10.0978 2.5482 3.6860 4.5540 4.9233 5.0663 5.7492 6.5849 6.6854 6.9703 7.9675 8.0748 8.4032 8.7260 9.1406 9.8300 10.5824 11.3414 13.2426 13.8054 15.0088 21.6881 22.6102 22.8695 23.1278 23.8780 24.3047 24.9177 25.1475 25.3599 25.4797 25.9049 26.6113 26.8488 27.0588 27.8188 28.0254 28.1664 28.6550 29.1346 29.9783 30.3298 30.7315 30.9871 31.2133 31.2591 31.8695 32.3522 32.6202 32.7855 33.0917 33.1870 33.3739 33.7861 34.1026 34.5257 34.8786 35.1809 35.9804 36.4475 36.9223 37.0703 37.4864 37.8474 39.3588 39.6386 40.9307 41.4756 45.1446 45.8344 46.0116 47.2329 47.5339 47.6297 47.7696 47.9352 47.9708 48.1042 48.2855 48.3663 48.3954 48.4936 48.6691 48.8263 48.9954 49.0381 49.1410 49.2944 49.4732 49.8153 51.7300 51.8917 52.0399 52.5742 53.2899 54.0294 55.0997 56.7758 60.1256 64.8268 65.1949 66.4615 67.3118 68.0087 68.7434 69.1425 69.5505 70.1355 72.4877 72.6146 73.9208 74.5856 74.8873 76.4667 80.0739 82.2370 88.1686 88.8840 88.9614 270.1550 687.3157 688.4047 691.0455 694.0493 696.0923 698.6255 890.4863 891.2066 899.3684 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.708535 -0.389161 -0.398921 -0.403740 -0.819752 0.519734 0.527325 0.475981 0.469311 0.471115 -0.902851 0.477871 -0.909094 0.460109 0.476875 0.463734 -0.870058 0.474963 -0.901516 0.473616 -0.871206 0.467130 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2915 9.3892 9.3989 9.4037 8.8198 0.4803 0.4727 0.5240 0.5307 0.5289 8.9029 0.5221 8.9091 0.5399 0.5231 0.5363 8.8701 0.5250 8.9015 0.5264 8.8712 0.5329 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7085 -0.3892 -0.3989 -0.4037 -0.8198 0.5197 0.5273 0.4760 0.4693 0.4711 -0.9029 0.4779 -0.9091 0.4601 0.4769 0.4637 -0.8701 0.4750 -0.9015 0.4736 -0.8712 0.4671 3.6597 1.0109 1.0003 0.9980 1.8151 0.7527 0.7421 0.7597 0.7754 0.7631 1.6696 0.7969 1.6449 0.7828 0.7584 0.8078 1.6878 0.7591 1.6709 0.8016 1.6806 0.7751 3.6597 1.0109 1.0003 0.9980 1.8151 0.7527 0.7421 0.7597 0.7754 0.7631 1.6696 0.7969 1.6449 0.7828 0.7584 0.8078 1.6878 0.7591 1.6709 0.8016 1.6806 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 0.9444 0.9370 0.7468 0.5128 0.4989 0.2348 0.2370 0.7576 0.7458 0.7633 0.6325 0.7566 0.1625 0.7563 0.6647 0.1608 0.1440 0.7603 0.6348 0.7534 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 15 20 16 17 18 19 20 21 -0.008375636 -781.662390685911 -19.95677 16.44139 -3.51538 -3.40840 3.43337 0.02497 -2.90473 1.78717 -1.11756 3.68883 9.37626