Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5148,4.0759,-.1932;-1.6322,2.1699,1.6799;3.0808,2.8094,-2.0444;.763,-.6029,.4917;.2091,-.7091,1.2965;-1.7395,2.6472,-.12;-.9357,3.224,-.2066;.1614,-.1911,-.1705;-2.4781,3.1634,-.4589;-1.3461,1.9563,2.5875;-.4391,2.3178,2.6296;2.3416,2.4475,-1.5462;2.0013,1.6895,-2.078;1.2999,.331,-2.8812;.4302,.3398,-2.4273;1.7455,-.4419,-2.5189;-2.0655,-2.8295,1.2117;-1.7128,-2.0925,1.7391;-1.3007,-3.4359,1.0753;2.6868,1.2673,.9673;2.6982,1.7132,.0983;2.0266,.5506,.8436;-2.5361,-1.7914,-1.1646;-2.3918,-2.1748,-.2539;-3.4836,-1.8215,-1.3297;-.7515,-3.094,-2.7681;-1.4456,-2.6413,-2.2441;-.8886,-4.027,-2.5869;-.9568,.392,-1.3887;-1.6323,-.3164,-1.3249;-1.3232,1.2062,-.9809;1.2075,3.016,2.3219;1.74,3.4601,2.989;1.8028,2.3483,1.8893;.0576,-4.482,.7801;.5597,-4.473,1.597;.5835,-3.9371,.1472;1.3605,-2.8501,-.9697;.6643,-2.8693,-1.6557;1.1796,-2.045,-.444;-.9101,-.6718,2.6457;-.4351,-.8377,3.4665;.792,3.8697,.7193;-1.114,.301,2.6458;1.1265,3.5574,-.7512; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1450.7885463719 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 2.985e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5148,4.0759,-.1932;-1.6322,2.1699,1.6799;3.0808,2.8094,-2.0444;.763,-.6029,.4917;.2091,-.7091,1.2965;-1.7395,2.6472,-.12;-.9357,3.224,-.2066;.1614,-.1911,-.1705;-2.4781,3.1634,-.4589;-1.3461,1.9563,2.5875;-.4391,2.3178,2.6296;2.3416,2.4475,-1.5462;2.0013,1.6895,-2.078;1.2999,.331,-2.8812;.4302,.3398,-2.4273;1.7455,-.4419,-2.5189;-2.0655,-2.8295,1.2117;-1.7128,-2.0925,1.7391;-1.3007,-3.4359,1.0753;2.6868,1.2673,.9673;2.6982,1.7132,.0983;2.0266,.5506,.8436;-2.5361,-1.7914,-1.1646;-2.3918,-2.1748,-.2539;-3.4836,-1.8215,-1.3297;-.7515,-3.094,-2.7681;-1.4456,-2.6413,-2.2441;-.8886,-4.027,-2.5869;-.9568,.392,-1.3887;-1.6323,-.3164,-1.3249;-1.3232,1.2062,-.9809;1.2075,3.016,2.3219;1.74,3.4601,2.989;1.8028,2.3483,1.8893;.0576,-4.482,.7801;.5597,-4.473,1.597;.5835,-3.9371,.1472;1.3605,-2.8501,-.9697;.6643,-2.8693,-1.6557;1.1796,-2.045,-.444;-.9101,-.6718,2.6457;-.4351,-.8377,3.4665;.792,3.8697,.7193;-1.114,.301,2.6458;1.1265,3.5574,-.7512; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3217 GEPOL Volume 1714.2190 GEPOL Surface-area 1321.6955 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34344651 1450.78854637 -2595.13199289 -4471.38099137 1876.24899848 -0.10047265 -2281.44884231 1137.10539579 2.00636533 74.999740164431 74.999740164431 149.999480328862 -75.169600761864 -6.716262930693 -81.885863692557 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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3.8705 4.2256 4.4754 4.6333 4.7973 5.2117 5.9387 6.4001 6.4906 6.5381 6.6363 6.9953 7.8295 8.3135 8.5724 8.6064 8.8585 9.0779 9.2566 9.4235 9.6473 9.7068 9.7847 9.9362 10.0375 10.0912 10.1922 10.3429 21.7119 22.0678 22.3624 22.6308 22.8269 22.9326 23.1383 23.4097 23.5165 23.6904 23.9668 24.1692 24.5134 24.7428 24.9233 24.9447 25.0964 25.3097 25.4078 25.7703 25.9654 26.0384 26.2959 26.5828 26.7294 27.0593 27.1606 27.2612 27.3400 27.5712 27.7912 28.1918 28.4403 28.4592 28.7846 29.1991 29.3290 29.5652 29.9557 30.0914 30.2934 30.6254 30.7681 30.9421 30.9805 31.3064 31.5370 31.7811 32.2936 32.4100 32.4977 32.7800 32.8638 32.9421 33.1691 33.3718 33.5513 33.6240 33.9846 34.0063 34.2843 34.5016 34.7938 34.9360 35.4624 35.9466 37.0511 37.3796 37.7457 38.7553 39.0936 39.8465 39.9188 40.2255 40.8009 46.8750 47.3717 47.5024 47.8960 48.0158 48.1096 48.2313 48.2596 48.3041 48.3851 48.3961 48.4195 48.4633 48.4965 48.5160 48.5305 48.5607 48.5756 48.6349 48.6483 48.6748 48.7037 48.7314 48.7922 48.8293 48.8866 48.9024 48.9282 48.9995 49.0115 49.0608 49.1061 49.1337 49.1670 49.2191 49.3098 49.3723 49.6119 50.1622 50.5587 50.8223 51.0065 51.1354 51.6694 52.5139 52.7835 52.9872 53.3379 53.4302 53.6134 53.8590 54.1267 54.2865 54.4885 54.7649 54.8860 55.3177 55.7790 55.9551 56.6608 68.2104 68.4983 68.7176 68.8018 69.1129 69.4625 69.6984 69.8777 69.9502 70.0411 70.6453 71.0731 71.3599 71.9020 73.0703 74.1611 74.4555 74.5271 74.6714 74.7826 74.9662 75.1958 75.2802 75.4779 75.5851 75.9024 75.9608 76.0818 76.6840 76.7584 687.5422 688.7102 689.5066 690.1655 690.4578 692.4347 694.4044 694.5514 694.9121 695.6738 695.8930 696.4774 696.6570 696.9401 697.5587 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H -0.938766 0.455090 0.468786 -0.937409 0.465111 -0.899571 0.471096 0.462059 0.470137 -0.940343 0.456258 -0.898860 0.468401 -0.913296 0.471465 0.453839 -0.948785 0.459073 0.454511 -0.950509 0.451638 0.457866 -0.904261 0.474859 0.470861 -0.915854 0.463131 0.456389 -0.943716 0.472593 0.470636 -0.905197 0.466339 0.467174 -0.916665 0.457827 0.454296 -0.954033 0.446539 0.455909 -0.904953 0.467036 0.452595 0.472884 0.457818 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 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 H 8.9388 0.5449 0.5312 8.9374 0.5349 8.8996 0.5289 0.5379 0.5299 8.9403 0.5437 8.8989 0.5316 8.9133 0.5285 0.5462 8.9488 0.5409 0.5455 8.9505 0.5484 0.5421 8.9043 0.5251 0.5291 8.9159 0.5369 0.5436 8.9437 0.5274 0.5294 8.9052 0.5337 0.5328 8.9167 0.5422 0.5457 8.9540 0.5535 0.5441 8.9050 0.5330 0.5474 0.5271 0.5422 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 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1.6428 0.7996 0.8043 1.6755 0.7678 0.8087 1.6218 0.7747 0.8238 1.5881 0.8277 0.8185 1.6778 0.7662 0.8174 0.8040 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1815 0.6922 0.6896 0.1193 0.6956 0.7634 0.6542 0.6465 0.1459 0.1404 0.1479 0.6189 0.7619 0.1509 0.1552 0.6863 0.1804 0.1279 0.6366 0.1244 0.1221 0.1673 0.6646 0.7683 0.1329 0.6978 0.6594 0.1922 0.1064 0.1622 0.6926 0.6698 0.1849 0.6050 0.7608 0.1368 0.1418 0.6699 0.7764 0.1460 0.6516 0.6479 0.7652 0.6192 0.1245 0.7754 0.6512 0.1700 0.6809 0.6737 0.7649 0.6197 0 6 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 21 3 39 4 40 5 6 5 8 5 30 7 28 9 10 9 43 10 31 11 12 11 20 11 44 12 13 13 14 13 15 14 28 16 17 16 18 16 23 17 40 18 34 19 20 19 21 19 33 22 23 22 24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020567466 -1144.218509157035 -0.21925 -0.29136 -0.51060 0.90173 0.37673 1.27846 1.15840 -0.05643 1.10196 1.76338 4.48215 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5149,4.0792,-.1943;-1.631,2.1719,1.6826;3.079,2.8117,-2.0479;.7676,-.6009,.4935;.2118,-.7077,1.2967;-1.7373,2.647,-.1204;-.9372,3.2297,-.1971;.1676,-.1869,-.1681;-2.4769,3.1621,-.4582;-1.3466,1.9555,2.5899;-.4398,2.3176,2.6324;2.341,2.4487,-1.5488;2.0001,1.6898,-2.0794;1.2994,.3323,-2.8824;.4295,.3404,-2.4292;1.7441,-.4405,-2.5189;-2.072,-2.8271,1.2141;-1.7167,-2.0906,1.7406;-1.3089,-3.4345,1.0775;2.6894,1.2691,.9653;2.7001,1.7146,.0966;2.0293,.5522,.8412;-2.5323,-1.7906,-1.164;-2.3964,-2.1891,-.2595;-3.4786,-1.8174,-1.3365;-.7457,-3.0991,-2.7653;-1.4421,-2.65,-2.2415;-.8937,-4.0353,-2.6009;-.9571,.3939,-1.3856;-1.6328,-.3141,-1.318;-1.3253,1.2084,-.9791;1.2076,3.0155,2.3214;1.7407,3.4593,2.9879;1.8034,2.3508,1.8861;.0543,-4.4821,.7791;.5626,-4.4629,1.5951;.578,-3.9441,.1408;1.3632,-2.8553,-.9638;.669,-2.8704,-1.6535;1.179,-2.0497,-.438;-.9116,-.6718,2.645;-.4381,-.8425,3.4653;.7919,3.8709,.7176;-1.114,.3009,2.6478;1.1255,3.5593,-.7512; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1450.4355766111 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 2.983e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5149,4.0792,-.1943;-1.631,2.1719,1.6826;3.079,2.8117,-2.0479;.7676,-.6009,.4935;.2118,-.7077,1.2967;-1.7373,2.647,-.1204;-.9372,3.2297,-.1971;.1676,-.1869,-.1681;-2.4769,3.1621,-.4582;-1.3466,1.9555,2.5899;-.4398,2.3176,2.6324;2.341,2.4487,-1.5488;2.0001,1.6898,-2.0794;1.2994,.3323,-2.8824;.4295,.3404,-2.4292;1.7441,-.4405,-2.5189;-2.072,-2.8271,1.2141;-1.7167,-2.0906,1.7406;-1.3089,-3.4345,1.0775;2.6894,1.2691,.9653;2.7001,1.7146,.0966;2.0293,.5522,.8412;-2.5323,-1.7906,-1.164;-2.3964,-2.1891,-.2595;-3.4786,-1.8174,-1.3365;-.7457,-3.0991,-2.7653;-1.4421,-2.65,-2.2415;-.8937,-4.0353,-2.6009;-.9571,.3939,-1.3856;-1.6328,-.3141,-1.318;-1.3253,1.2084,-.9791;1.2076,3.0155,2.3214;1.7407,3.4593,2.9879;1.8034,2.3508,1.8861;.0543,-4.4821,.7791;.5626,-4.4629,1.5951;.578,-3.9441,.1408;1.3632,-2.8553,-.9638;.669,-2.8704,-1.6535;1.179,-2.0497,-.438;-.9116,-.6718,2.645;-.4381,-.8425,3.4653;.7919,3.8709,.7176;-1.114,.3009,2.6478;1.1255,3.5593,-.7512; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3217 GEPOL Volume 1714.2027 GEPOL Surface-area 1321.8585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34341127 1450.43557661 -2594.77898789 -4470.70065124 1875.92166335 -0.10046136 -2281.44887410 1137.10546282 2.00636524 74.999753767006 74.999753767006 149.999507534013 -75.169481953680 -6.716131974661 -81.885613928340 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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23 22 24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020551433 -1144.218557807613 -0.24052 -0.29345 -0.53396 0.89502 0.37971 1.27473 1.13545 -0.05979 1.07565 1.75131 4.45148 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5135,4.0851,-.1938;-1.6302,2.1729,1.6884;3.0757,2.8158,-2.0531;.7744,-.5994,.4953;.2172,-.7063,1.2974;-1.7359,2.6477,-.1169;-.9349,3.2277,-.1986;.1753,-.1832,-.1652;-2.4746,3.163,-.4556;-1.3465,1.9545,2.5951;-.4395,2.316,2.6362;2.3388,2.4518,-1.5532;1.9975,1.6918,-2.0823;1.2981,.3346,-2.884;.4283,.343,-2.4313;1.7416,-.4381,-2.5185;-2.0832,-2.8275,1.2163;-1.726,-2.0912,1.7424;-1.3207,-3.4344,1.0791;2.6938,1.272,.9616;2.7027,1.7172,.0932;2.0338,.5546,.8381;-2.5259,-1.7934,-1.1662;-2.3958,-2.1824,-.2579;-3.4717,-1.817,-1.3419;-.7373,-3.1084,-2.7648;-1.4348,-2.6613,-2.2409;-.8972,-4.0469,-2.6164;-.9581,.397,-1.3814;-1.6329,-.3118,-1.312;-1.3287,1.2102,-.9728;1.2083,3.0155,2.3201;1.743,3.4583,2.9859;1.803,2.3514,1.8838;.0502,-4.4837,.7776;.5598,-4.454,1.5946;.5733,-3.9458,.1402;1.3666,-2.8622,-.9587;.6727,-2.8766,-1.65;1.179,-2.0553,-.4347;-.9146,-.6736,2.6425;-.444,-.8499,3.463;.7928,3.8755,.717;-1.1157,.2991,2.6479;1.1239,3.5656,-.7507; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1449.6845303691 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 2.986e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.037 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5135,4.0851,-.1938;-1.6302,2.1729,1.6884;3.0757,2.8158,-2.0531;.7744,-.5994,.4953;.2172,-.7063,1.2974;-1.7359,2.6477,-.1169;-.9349,3.2277,-.1986;.1753,-.1832,-.1652;-2.4746,3.163,-.4556;-1.3465,1.9545,2.5951;-.4395,2.316,2.6362;2.3388,2.4518,-1.5532;1.9975,1.6918,-2.0823;1.2981,.3346,-2.884;.4283,.343,-2.4313;1.7416,-.4381,-2.5185;-2.0832,-2.8275,1.2163;-1.726,-2.0912,1.7424;-1.3207,-3.4344,1.0791;2.6938,1.272,.9616;2.7027,1.7172,.0932;2.0338,.5546,.8381;-2.5259,-1.7934,-1.1662;-2.3958,-2.1824,-.2579;-3.4717,-1.817,-1.3419;-.7373,-3.1084,-2.7648;-1.4348,-2.6613,-2.2409;-.8972,-4.0469,-2.6164;-.9581,.397,-1.3814;-1.6329,-.3118,-1.312;-1.3287,1.2102,-.9728;1.2083,3.0155,2.3201;1.743,3.4583,2.9859;1.803,2.3514,1.8838;.0502,-4.4837,.7776;.5598,-4.454,1.5946;.5733,-3.9458,.1402;1.3666,-2.8622,-.9587;.6727,-2.8766,-1.65;1.179,-2.0553,-.4347;-.9146,-.6736,2.6425;-.444,-.8499,3.463;.7928,3.8755,.717;-1.1157,.2991,2.6479;1.1239,3.5656,-.7507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3223 GEPOL Volume 1714.3839 GEPOL Surface-area 1322.4531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34329777 1449.68453037 -2594.02782814 -4469.18483483 1875.15700669 -0.10068404 -2281.44688539 1137.10358762 2.00636680 74.999751474103 74.999751474103 149.999502948206 -75.168837681227 -6.715833135766 -81.884670816993 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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24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020528228 -1144.218603110133 -0.25956 -0.29655 -0.55611 0.90576 0.38242 1.28817 1.12017 -0.06346 1.05671 1.75650 4.46466 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5128,4.0906,-.1937;-1.63,2.1724,1.6938;3.0722,2.8205,-2.0588;.7805,-.5993,.4963;.2225,-.7066,1.2977;-1.7349,2.6486,-.1132;-.9353,3.2304,-.1947;.1814,-.1824,-.1633;-2.4744,3.1627,-.4524;-1.3459,1.9536,2.6003;-.4385,2.314,2.6397;2.3367,2.4553,-1.5578;1.9952,1.6949,-2.0863;1.2967,.3367,-2.8855;.4272,.3461,-2.4326;1.7397,-.4355,-2.5181;-2.0936,-2.8271,1.2201;-1.735,-2.0894,1.7435;-1.3315,-3.4334,1.0827;2.6981,1.2746,.9575;2.7046,1.7199,.0891;2.0386,.5562,.8355;-2.5202,-1.7953,-1.1685;-2.3974,-2.1848,-.2595;-3.4651,-1.8154,-1.3495;-.7307,-3.1158,-2.7668;-1.4273,-2.6688,-2.242;-.8956,-4.054,-2.6258;-.9572,.3998,-1.3774;-1.6309,-.3102,-1.3074;-1.3288,1.212,-.967;1.2095,3.0157,2.3189;1.7446,3.4584,2.9845;1.805,2.3534,1.8812;.045,-4.4851,.7801;.554,-4.4486,1.5968;.5689,-3.9471,.1427;1.3681,-2.8686,-.9552;.675,-2.886,-1.6476;1.18,-2.0584,-.4365;-.9165,-.6758,2.6394;-.4505,-.8574,3.4614;.7936,3.8798,.7164;-1.1169,.2969,2.6483;1.1218,3.5705,-.7515; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1448.9339271835 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 2.996e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5128,4.0906,-.1937;-1.63,2.1724,1.6938;3.0722,2.8205,-2.0588;.7805,-.5993,.4963;.2225,-.7066,1.2977;-1.7349,2.6486,-.1132;-.9353,3.2304,-.1947;.1814,-.1824,-.1633;-2.4744,3.1627,-.4524;-1.3459,1.9536,2.6003;-.4385,2.314,2.6397;2.3367,2.4553,-1.5578;1.9952,1.6949,-2.0863;1.2967,.3367,-2.8855;.4272,.3461,-2.4326;1.7397,-.4355,-2.5181;-2.0936,-2.8271,1.2201;-1.735,-2.0894,1.7435;-1.3315,-3.4334,1.0827;2.6981,1.2746,.9575;2.7046,1.7199,.0891;2.0386,.5562,.8355;-2.5202,-1.7953,-1.1685;-2.3974,-2.1848,-.2595;-3.4651,-1.8154,-1.3495;-.7307,-3.1158,-2.7668;-1.4273,-2.6688,-2.242;-.8956,-4.054,-2.6258;-.9572,.3998,-1.3774;-1.6309,-.3102,-1.3074;-1.3288,1.212,-.967;1.2095,3.0157,2.3189;1.7446,3.4584,2.9845;1.805,2.3534,1.8812;.045,-4.4851,.7801;.554,-4.4486,1.5968;.5689,-3.9471,.1427;1.3681,-2.8686,-.9552;.675,-2.886,-1.6476;1.18,-2.0584,-.4365;-.9165,-.6758,2.6394;-.4505,-.8574,3.4614;.7936,3.8798,.7164;-1.1169,.2969,2.6483;1.1218,3.5705,-.7515; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3221 GEPOL Volume 1714.5693 GEPOL Surface-area 1322.9575 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34316398 1448.93392718 -2593.27709117 -4467.67178784 1874.39469667 -0.10082024 -2281.44236314 1137.09919916 2.00637057 74.999762124672 74.999762124672 149.999524249345 -75.168249510213 -6.715556919310 -81.883806429523 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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1.6409 0.8007 0.8043 1.6753 0.7679 0.8094 1.6203 0.7758 0.8247 1.5892 0.8266 0.8188 1.6783 0.7661 0.8173 0.8038 0.8133 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1812 0.6930 0.6910 0.1182 0.6968 0.7637 0.6558 0.6482 0.1464 0.1392 0.1471 0.6195 0.7618 0.1519 0.1541 0.6873 0.1800 0.1271 0.6364 0.1239 0.1213 0.1675 0.6659 0.7685 0.1322 0.6973 0.6632 0.1912 0.1078 0.1592 0.6936 0.6691 0.1844 0.6063 0.7612 0.1358 0.1423 0.6710 0.7766 0.1457 0.6525 0.6471 0.7655 0.6204 0.1238 0.7769 0.6515 0.1711 0.6803 0.6755 0.7647 0.6198 0 6 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 21 3 39 4 40 5 6 5 8 5 30 7 28 9 10 9 43 10 31 11 12 11 20 11 44 12 13 13 14 13 15 14 28 16 17 16 18 16 23 17 40 18 34 19 20 19 21 19 33 22 23 22 24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020503831 -1144.218624893821 -0.27407 -0.29859 -0.57266 0.91110 0.38478 1.29588 1.10780 -0.06573 1.04207 1.75873 4.47035 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5115,4.0961,-.1936;-1.6302,2.1718,1.7005;3.0684,2.8263,-2.0649;.7866,-.6006,.4968;.2278,-.7082,1.2974;-1.7349,2.6498,-.1077;-.936,3.2325,-.191;.1873,-.1836,-.1624;-2.4751,3.1627,-.4474;-1.3442,1.9516,2.6061;-.4368,2.3121,2.6442;2.3336,2.4608,-1.5631;1.9928,1.6996,-2.0907;1.2945,.3397,-2.887;.4259,.3491,-2.4327;1.7384,-.4319,-2.5195;-2.1051,-2.8256,1.2235;-1.7452,-2.0881,1.7464;-1.3441,-3.4329,1.0873;2.7024,1.2779,.9523;2.7068,1.7233,.0838;2.0442,.558,.8316;-2.5142,-1.7978,-1.1725;-2.3965,-2.1843,-.2616;-3.4584,-1.8158,-1.3569;-.7245,-3.1228,-2.7713;-1.4204,-2.6751,-2.2466;-.8884,-4.0598,-2.6301;-.9549,.4021,-1.3726;-1.6279,-.3087,-1.3054;-1.327,1.2139,-.9614;1.2114,3.0166,2.3169;1.747,3.4588,2.9825;1.807,2.3548,1.8788;.0373,-4.4849,.7855;.5452,-4.4473,1.6015;.564,-3.9483,.1478;1.368,-2.8762,-.9535;.6756,-2.893,-1.6461;1.1824,-2.066,-.4351;-.9183,-.6796,2.6357;-.4563,-.8641,3.4593;.7935,3.8849,.716;-1.1182,.2932,2.6468;1.1201,3.5771,-.7529; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1448.1627917845 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 3.006e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5115,4.0961,-.1936;-1.6302,2.1718,1.7005;3.0684,2.8263,-2.0649;.7866,-.6006,.4968;.2278,-.7082,1.2974;-1.7349,2.6498,-.1077;-.936,3.2325,-.191;.1873,-.1836,-.1624;-2.4751,3.1627,-.4474;-1.3442,1.9516,2.6061;-.4368,2.3121,2.6442;2.3336,2.4608,-1.5631;1.9928,1.6996,-2.0907;1.2945,.3397,-2.887;.4259,.3491,-2.4327;1.7384,-.4319,-2.5195;-2.1051,-2.8256,1.2235;-1.7452,-2.0881,1.7464;-1.3441,-3.4329,1.0873;2.7024,1.2779,.9523;2.7068,1.7233,.0838;2.0442,.558,.8316;-2.5142,-1.7978,-1.1725;-2.3965,-2.1843,-.2616;-3.4584,-1.8158,-1.3569;-.7245,-3.1228,-2.7713;-1.4204,-2.6751,-2.2466;-.8884,-4.0598,-2.6301;-.9549,.4021,-1.3726;-1.6279,-.3087,-1.3054;-1.327,1.2139,-.9614;1.2114,3.0166,2.3169;1.747,3.4588,2.9825;1.807,2.3548,1.8788;.0373,-4.4849,.7855;.5452,-4.4473,1.6015;.564,-3.9483,.1478;1.368,-2.8762,-.9535;.6756,-2.893,-1.6461;1.1824,-2.066,-.4351;-.9183,-.6796,2.6357;-.4563,-.8641,3.4593;.7935,3.8849,.716;-1.1182,.2932,2.6468;1.1201,3.5771,-.7529; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3221 GEPOL Volume 1714.8656 GEPOL Surface-area 1323.4231 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34309965 1448.16279178 -2592.50589143 -4466.12688444 1873.62099301 -0.10082040 -2281.44468100 1137.10158135 2.00636840 74.999772067067 74.999772067067 149.999544134133 -75.168147977190 -6.715317415133 -81.883465392323 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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26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020477507 -1144.218713399739 -0.27658 -0.29966 -0.57624 0.91236 0.38657 1.29893 1.10578 -0.06711 1.03867 1.76014 4.47393 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5101,4.1023,-.193;-1.6279,2.1679,1.7061;3.0643,2.834,-2.0714;.7916,-.603,.4971;.232,-.7116,1.2969;-1.735,2.6514,-.1014;-.937,3.2352,-.186;.1923,-.1858,-.1619;-2.4763,3.1636,-.4398;-1.3419,1.9489,2.6117;-.434,2.308,2.6495;2.3302,2.4686,-1.5685;1.9884,1.7084,-2.0968;1.2922,.3438,-2.8887;.424,.3538,-2.4332;1.7368,-.4272,-2.521;-2.1175,-2.824,1.2264;-1.7592,-2.0848,1.7484;-1.3556,-3.4305,1.0933;2.7065,1.2814,.9454;2.71,1.7268,.0769;2.0482,.5615,.8266;-2.5077,-1.8003,-1.1774;-2.3946,-2.1862,-.2657;-3.4512,-1.8175,-1.3647;-.7146,-3.1265,-2.7735;-1.4127,-2.6802,-2.2511;-.882,-4.0645,-2.6418;-.9513,.4041,-1.3681;-1.6226,-.3081,-1.3011;-1.3226,1.216,-.957;1.214,3.0175,2.3147;1.7494,3.4608,2.9797;1.8113,2.3586,1.8744;.0264,-4.4863,.7956;.5335,-4.4465,1.6114;.553,-3.952,.1552;1.3678,-2.8864,-.9464;.6825,-2.9075,-1.6455;1.1832,-2.0713,-.4368;-.9212,-.6848,2.6325;-.4584,-.8713,3.4551;.7929,3.8904,.7161;-1.1192,.2883,2.6468;1.117,3.5832,-.7542; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.3837475551 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 3.014e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5101,4.1023,-.193;-1.6279,2.1679,1.7061;3.0643,2.834,-2.0714;.7916,-.603,.4971;.232,-.7116,1.2969;-1.735,2.6514,-.1014;-.937,3.2352,-.186;.1923,-.1858,-.1619;-2.4763,3.1636,-.4398;-1.3419,1.9489,2.6117;-.434,2.308,2.6495;2.3302,2.4686,-1.5685;1.9884,1.7084,-2.0968;1.2922,.3438,-2.8887;.424,.3538,-2.4332;1.7368,-.4272,-2.521;-2.1175,-2.824,1.2264;-1.7592,-2.0848,1.7484;-1.3556,-3.4305,1.0933;2.7065,1.2814,.9454;2.71,1.7268,.0769;2.0482,.5615,.8266;-2.5077,-1.8003,-1.1774;-2.3946,-2.1862,-.2657;-3.4512,-1.8175,-1.3647;-.7146,-3.1265,-2.7735;-1.4127,-2.6802,-2.2511;-.882,-4.0645,-2.6418;-.9513,.4041,-1.3681;-1.6226,-.3081,-1.3011;-1.3226,1.216,-.957;1.214,3.0175,2.3147;1.7494,3.4608,2.9797;1.8113,2.3586,1.8744;.0264,-4.4863,.7956;.5335,-4.4465,1.6114;.553,-3.952,.1552;1.3678,-2.8864,-.9464;.6825,-2.9075,-1.6455;1.1832,-2.0713,-.4368;-.9212,-.6848,2.6325;-.4584,-.8713,3.4551;.7929,3.8904,.7161;-1.1192,.2883,2.6468;1.117,3.5832,-.7542; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3224 GEPOL Volume 1715.2341 GEPOL Surface-area 1323.7529 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34290764 1447.38374756 -2591.72665520 -4464.57406333 1872.84740814 -0.10087718 -2281.44290050 1137.09999285 2.00636964 74.999791001675 74.999791001675 149.999582003349 -75.168207628024 -6.715092795336 -81.883300423360 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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33 22 23 22 24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020450872 -1144.218655385546 -0.27782 -0.30150 -0.57932 0.91389 0.38904 1.30292 1.07828 -0.07049 1.00779 1.74610 4.43823 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5084,4.1072,-.1923;-1.627,2.1672,1.7116;3.0597,2.842,-2.0776;.7969,-.6052,.4966;.2369,-.7144,1.2958;-1.7348,2.6523,-.0958;-.9384,3.2378,-.1813;.1973,-.1876,-.1621;-2.4774,3.163,-.4338;-1.339,1.946,2.616;-.431,2.3046,2.6528;2.3264,2.4764,-1.5737;1.987,1.7138,-2.0999;1.2895,.3482,-2.8909;.4224,.3584,-2.4329;1.7358,-.4219,-2.5232;-2.1277,-2.822,1.2281;-1.7673,-2.0826,1.7488;-1.3676,-3.4311,1.0972;2.7097,1.2855,.9388;2.7098,1.7316,.0708;2.0533,.5638,.822;-2.5014,-1.8028,-1.1816;-2.3947,-2.1872,-.2686;-3.4442,-1.818,-1.3734;-.7066,-3.1296,-2.7773;-1.4047,-2.6836,-2.2548;-.8768,-4.0683,-2.6512;-.9479,.4051,-1.3638;-1.6179,-.3085,-1.3006;-1.3203,1.2155,-.9513;1.2165,3.0189,2.3127;1.753,3.4617,2.9772;1.8134,2.3607,1.871;.0171,-4.4869,.8041;.5208,-4.445,1.6221;.545,-3.9545,.1637;1.3668,-2.8961,-.9414;.6834,-2.9159,-1.6422;1.1861,-2.0794,-.4337;-.9214,-.6889,2.6287;-.4633,-.8795,3.4532;.7935,3.8942,.7158;-1.1179,.2843,2.6473;1.1138,3.5891,-.756; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1446.8027269683 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 3.018e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5084,4.1072,-.1923;-1.627,2.1672,1.7116;3.0597,2.842,-2.0776;.7969,-.6052,.4966;.2369,-.7144,1.2958;-1.7348,2.6523,-.0958;-.9384,3.2378,-.1813;.1973,-.1876,-.1621;-2.4774,3.163,-.4338;-1.339,1.946,2.616;-.431,2.3046,2.6528;2.3264,2.4764,-1.5737;1.987,1.7138,-2.0999;1.2895,.3482,-2.8909;.4224,.3584,-2.4329;1.7358,-.4219,-2.5232;-2.1277,-2.822,1.2281;-1.7673,-2.0826,1.7488;-1.3676,-3.4311,1.0972;2.7097,1.2855,.9388;2.7098,1.7316,.0708;2.0533,.5638,.822;-2.5014,-1.8028,-1.1816;-2.3947,-2.1872,-.2686;-3.4442,-1.818,-1.3734;-.7066,-3.1296,-2.7773;-1.4047,-2.6836,-2.2548;-.8768,-4.0683,-2.6512;-.9479,.4051,-1.3638;-1.6179,-.3085,-1.3006;-1.3203,1.2155,-.9513;1.2165,3.0189,2.3127;1.753,3.4617,2.9772;1.8134,2.3607,1.871;.0171,-4.4869,.8041;.5208,-4.445,1.6221;.545,-3.9545,.1637;1.3668,-2.8961,-.9414;.6834,-2.9159,-1.6422;1.1861,-2.0794,-.4337;-.9214,-.6889,2.6287;-.4633,-.8795,3.4532;.7935,3.8942,.7158;-1.1179,.2843,2.6473;1.1138,3.5891,-.756; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3219 GEPOL Volume 1715.3504 GEPOL Surface-area 1323.9318 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34284159 1446.80272697 -2591.14556856 -4463.41982903 1872.27426047 -0.10096163 -2281.44216865 1137.09932706 2.00637017 74.999804941090 74.999804941090 149.999609882179 -75.168120376146 -6.714950972627 -81.883071348773 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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22 24 22 26 22 29 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 42 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020430440 -1144.218671052423 -0.28470 -0.30308 -0.58778 0.91113 0.39091 1.30204 1.07416 -0.07214 1.00202 1.74494 4.43529 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5084,4.1072,-.1923;-1.627,2.1672,1.7116;3.0597,2.842,-2.0776;.7969,-.6052,.4966;.2369,-.7144,1.2958;-1.7348,2.6523,-.0958;-.9384,3.2378,-.1813;.1973,-.1876,-.1621;-2.4774,3.163,-.4338;-1.339,1.946,2.616;-.431,2.3046,2.6528;2.3264,2.4764,-1.5737;1.987,1.7138,-2.0999;1.2895,.3482,-2.8909;.4224,.3584,-2.4329;1.7358,-.4219,-2.5232;-2.1277,-2.822,1.2281;-1.7673,-2.0826,1.7488;-1.3676,-3.4311,1.0972;2.7097,1.2855,.9388;2.7098,1.7316,.0708;2.0533,.5638,.822;-2.5014,-1.8028,-1.1816;-2.3947,-2.1872,-.2686;-3.4442,-1.818,-1.3734;-.7066,-3.1296,-2.7773;-1.4047,-2.6836,-2.2548;-.8768,-4.0683,-2.6512;-.9479,.4051,-1.3638;-1.6179,-.3085,-1.3006;-1.3203,1.2155,-.9513;1.2165,3.0189,2.3127;1.753,3.4617,2.9772;1.8134,2.3607,1.871;.0171,-4.4869,.8041;.5208,-4.445,1.6221;.545,-3.9545,.1637;1.3668,-2.8961,-.9414;.6834,-2.9159,-1.6422;1.1861,-2.0794,-.4337;-.9214,-.6889,2.6287;-.4633,-.8795,3.4532;.7935,3.8942,.7158;-1.1179,.2843,2.6473;1.1138,3.5891,-.756; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1446.8027269683 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 3.018e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.5084,4.1072,-.1923;-1.627,2.1672,1.7116;3.0597,2.842,-2.0776;.7969,-.6052,.4966;.2369,-.7144,1.2958;-1.7348,2.6523,-.0958;-.9384,3.2378,-.1813;.1973,-.1876,-.1621;-2.4774,3.163,-.4338;-1.339,1.946,2.616;-.431,2.3046,2.6528;2.3264,2.4764,-1.5737;1.987,1.7138,-2.0999;1.2895,.3482,-2.8909;.4224,.3584,-2.4329;1.7358,-.4219,-2.5232;-2.1277,-2.822,1.2281;-1.7673,-2.0826,1.7488;-1.3676,-3.4311,1.0972;2.7097,1.2855,.9388;2.7098,1.7316,.0708;2.0533,.5638,.822;-2.5014,-1.8028,-1.1816;-2.3947,-2.1872,-.2686;-3.4442,-1.818,-1.3734;-.7066,-3.1296,-2.7773;-1.4047,-2.6836,-2.2548;-.8768,-4.0683,-2.6512;-.9479,.4051,-1.3638;-1.6179,-.3085,-1.3006;-1.3203,1.2155,-.9513;1.2165,3.0189,2.3127;1.753,3.4617,2.9772;1.8134,2.3607,1.871;.0171,-4.4869,.8041;.5208,-4.445,1.6221;.545,-3.9545,.1637;1.3668,-2.8961,-.9414;.6834,-2.9159,-1.6422;1.1861,-2.0794,-.4337;-.9214,-.6889,2.6287;-.4633,-.8795,3.4532;.7935,3.8942,.7158;-1.1179,.2843,2.6473;1.1138,3.5891,-.756; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3219 GEPOL Volume 1715.3504 GEPOL Surface-area 1323.9318 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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