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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2144,.5964,-.3349;3.5561,-2.5239,1.7126;.1648,.7581,-2.9317;.3324,-3.4438,1.6615;-.045,-3.1627,2.5001;-.6042,-1.6386,-.1681;.2551,-1.2218,-.3932;1.231,-3.0479,1.6526;-.3754,-2.3323,.4915;2.7135,-2.131,1.465;2.6133,-1.3139,2.0203;.6132,-.0204,-3.3168;1.1708,-.3367,-2.5893;2.2931,.1332,2.817;2.3784,.7667,2.0793;1.3242,.061,2.9526;-1.4221,-1.8618,-2.8539;-.7371,-1.2247,-3.1464;-1.2064,-1.9786,-1.9098;2.3689,1.7443,.5404;3.1884,2.1741,.2766;1.6533,2.4227,.4262;.3765,3.4697,.1801;-.2686,3.1466,.8355;.042,3.1056,-.6629;-.4447,-.135,2.9903;-.5291,-.7336,2.2406;-.8191,.707,2.6629;-.6654,2.075,-1.9914;-1.2784,2.5652,-2.5504;-1.237,1.5374,-1.3902;-3.6409,-.351,-2.4276;-4.3075,-.9676,-2.109;-2.8666,-.9186,-2.659;1.9042,-.6148,-.7837;2.0366,.2635,-.3678;2.3417,-1.2371,-.176;-1.5111,2.1475,1.8178;-1.925,1.6683,1.072;-2.868,.3097,-1.0162;-2.2323,2.5939,2.273;-1.6797,-.2049,-.1591; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.1950231077 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 3.096e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2144,.5964,-.3349;3.5561,-2.5239,1.7126;.1648,.7581,-2.9317;.3324,-3.4438,1.6615;-.045,-3.1627,2.5001;-.6042,-1.6386,-.1681;.2551,-1.2218,-.3932;1.231,-3.0479,1.6526;-.3754,-2.3323,.4915;2.7135,-2.131,1.465;2.6133,-1.3139,2.0203;.6132,-.0204,-3.3168;1.1708,-.3367,-2.5893;2.2931,.1332,2.817;2.3784,.7667,2.0793;1.3242,.061,2.9526;-1.4221,-1.8618,-2.8539;-.7371,-1.2247,-3.1464;-1.2064,-1.9786,-1.9098;2.3689,1.7443,.5404;3.1884,2.1741,.2766;1.6533,2.4227,.4262;.3765,3.4697,.1801;-.2686,3.1466,.8355;.042,3.1056,-.6629;-.4447,-.135,2.9903;-.5291,-.7336,2.2406;-.8191,.707,2.6629;-.6654,2.075,-1.9914;-1.2784,2.5652,-2.5504;-1.237,1.5374,-1.3902;-3.6409,-.351,-2.4276;-4.3075,-.9676,-2.109;-2.8666,-.9186,-2.659;1.9042,-.6148,-.7837;2.0366,.2635,-.3678;2.3417,-1.2371,-.176;-1.5111,2.1475,1.8178;-1.925,1.6683,1.072;-2.868,.3097,-1.0162;-2.2323,2.5939,2.273;-1.6797,-.2049,-.1591; 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 3002 GEPOL Volume 1605.8278 GEPOL Surface-area 1238.7294 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05229215 1299.19502311 -2367.24731526 -4062.46337529 1695.21606003 -0.09845772 -2129.30812799 1061.25583584 2.00640416 69.999999269703 69.999999269703 139.999998539406 -70.146237339959 -6.264511666190 -76.410749006149 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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23.9565 24.2797 24.3851 24.7163 24.9510 25.2743 25.3188 25.4604 25.6107 26.0000 26.2575 26.3058 26.3620 26.6158 26.9606 27.1057 27.2623 27.4765 27.6591 27.8923 28.3208 28.5099 28.7207 28.9047 29.2115 29.3158 29.8467 29.9882 30.3481 30.4439 30.5679 30.7455 30.9132 31.2449 31.4204 31.6102 31.9684 32.1689 32.4827 32.6561 32.7529 32.7777 33.2849 33.3492 33.6872 33.7725 34.1295 34.3248 35.0030 35.2853 35.9830 36.7703 37.3821 37.4856 38.1553 38.4007 38.6039 39.3815 39.6521 40.1961 40.7183 46.3764 47.3584 47.3804 47.9688 47.9942 48.0896 48.1699 48.2168 48.2643 48.3067 48.3636 48.4019 48.4558 48.4811 48.5344 48.5546 48.5900 48.6054 48.6434 48.6737 48.7462 48.7951 48.8156 48.8783 48.9468 48.9900 49.0030 49.0281 49.0940 49.1532 49.2123 49.2667 49.3003 49.3661 49.6832 49.7319 50.6028 51.0052 51.0832 51.2989 51.5665 52.1186 52.1539 52.8760 53.1839 53.3966 53.6396 53.6915 53.8677 54.2849 54.7344 55.1301 55.2735 55.6516 55.8877 56.9067 67.6070 68.0409 68.4620 68.6390 68.8979 69.0302 69.3352 69.5672 69.7980 69.9051 69.9911 70.7241 71.0549 71.4501 73.1242 74.2791 74.3324 74.3952 74.5753 74.6673 74.6743 75.0156 75.0557 75.2813 75.3776 75.8825 75.9986 76.3164 686.8895 688.0308 689.5843 690.9089 691.1635 693.2053 694.0597 694.1908 694.8518 695.3844 695.7997 696.3223 696.5891 697.2103 -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 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 H H -0.937428 0.468100 0.452326 -0.912486 0.460439 -0.936037 0.456558 0.462390 0.464906 -0.904306 0.466587 -0.936130 0.452190 -0.948154 0.454982 0.452484 -0.942675 0.447016 0.448712 -0.902051 0.468053 0.470916 -0.935520 0.455189 0.456584 -0.915089 0.443105 0.460393 -0.895418 0.468389 0.470381 -0.916772 0.457888 0.456220 -0.930671 0.462164 0.458579 -0.887598 0.478144 0.466051 0.473644 0.467946 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 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 H H 8.9374 0.5319 0.5477 8.9125 0.5396 8.9360 0.5434 0.5376 0.5351 8.9043 0.5334 8.9361 0.5478 8.9482 0.5450 0.5475 8.9427 0.5530 0.5513 8.9021 0.5319 0.5291 8.9355 0.5448 0.5434 8.9151 0.5569 0.5396 8.8954 0.5316 0.5296 8.9168 0.5421 0.5438 8.9307 0.5378 0.5414 8.8876 0.5219 0.5339 0.5264 0.5321 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 1.0000 1.0000 -0.9374 0.4681 0.4523 -0.9125 0.4604 -0.9360 0.4566 0.4624 0.4649 -0.9043 0.4666 -0.9361 0.4522 -0.9482 0.4550 0.4525 -0.9427 0.4470 0.4487 -0.9021 0.4681 0.4709 -0.9355 0.4552 0.4566 -0.9151 0.4431 0.4604 -0.8954 0.4684 0.4704 -0.9168 0.4579 0.4562 -0.9307 0.4622 0.4586 -0.8876 0.4781 0.4661 0.4736 0.4679 1.6511 0.7663 0.8184 1.6351 0.7738 1.6505 0.8165 0.8109 0.8124 1.6777 0.8095 1.6040 0.8102 1.5976 0.8152 0.8211 1.5995 0.8273 0.8202 1.6833 0.7653 0.8062 1.6161 0.8131 0.8138 1.6224 0.8072 0.8121 1.6937 0.7652 0.8044 1.6258 0.7748 0.8209 1.6433 0.8110 0.8087 1.7052 0.7875 0.8115 0.7613 0.8025 1.6511 0.7663 0.8184 1.6351 0.7738 1.6505 0.8165 0.8109 0.8124 1.6777 0.8095 1.6040 0.8102 1.5976 0.8152 0.8211 1.5995 0.8273 0.8202 1.6833 0.7653 0.8062 1.6161 0.8131 0.8138 1.6224 0.8072 0.8121 1.6937 0.7652 0.8044 1.6258 0.7748 0.8209 1.6433 0.8110 0.8087 1.7052 0.7875 0.8115 0.7613 0.8025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1657 0.1182 0.6433 0.6663 0.7637 0.6898 0.1290 0.7717 0.6662 0.1567 0.6618 0.6520 0.1171 0.1293 0.1465 0.1422 0.6203 0.1118 0.1844 0.7228 0.1474 0.6909 0.6745 0.1219 0.1486 0.6824 0.7009 0.1663 0.7636 0.6174 0.1397 0.1871 0.6975 0.6856 0.1162 0.1282 0.7558 0.6806 0.1323 0.7645 0.6304 0.7759 0.6526 0.1648 0.6673 0.6929 0.6617 0.7598 0 30 0 38 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 8 5 6 5 8 5 18 5 41 6 34 7 9 9 10 9 36 10 13 11 12 11 17 13 14 13 15 14 19 15 25 16 17 16 18 16 33 19 20 19 21 19 35 21 22 22 23 22 24 23 37 24 28 25 26 25 27 27 37 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019186357 -1067.934263218176 -0.51398 -0.04940 -0.56338 0.77889 0.37043 1.14931 1.61749 0.34101 1.95851 2.33967 5.94697 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2131,.5968,-.3337;3.5551,-2.5247,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1334,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9796,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2624,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0712;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.8055866453 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 3.102e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2131,.5968,-.3337;3.5551,-2.5247,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1334,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9796,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2624,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0712;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; 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 3004 GEPOL Volume 1606.1741 GEPOL Surface-area 1239.6123 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05214205 1298.80558665 -2366.85772870 -4061.69478549 1694.83705679 -0.09849810 -2129.31258434 1061.26044229 2.00639965 70.000000904332 70.000000904332 140.000001808665 -70.146890080691 -6.264386349891 -76.411276430582 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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23.9561 24.2750 24.3826 24.7215 24.9550 25.2714 25.3195 25.4610 25.6131 25.9959 26.2546 26.3030 26.3655 26.6198 26.9671 27.1080 27.2562 27.4736 27.6651 27.8987 28.3164 28.5111 28.7217 28.9079 29.2143 29.3206 29.8442 29.9902 30.3494 30.4398 30.5664 30.7381 30.9039 31.2361 31.4115 31.5981 31.9633 32.1624 32.4700 32.6496 32.7457 32.7710 33.2774 33.3429 33.6855 33.7683 34.1208 34.3205 34.9923 35.2734 35.9795 36.7645 37.3763 37.4877 38.1270 38.3992 38.5804 39.3775 39.6474 40.2018 40.7099 46.3697 47.3528 47.3860 47.9656 47.9909 48.0861 48.1655 48.2153 48.2629 48.3050 48.3593 48.4011 48.4536 48.4783 48.5304 48.5544 48.5875 48.6041 48.6450 48.6728 48.7495 48.7973 48.8170 48.8815 48.9488 48.9905 49.0020 49.0271 49.0928 49.1533 49.2057 49.2629 49.2992 49.3589 49.6792 49.7215 50.6057 51.0058 51.0794 51.2996 51.5696 52.1269 52.1460 52.8807 53.1866 53.4029 53.6410 53.6941 53.8711 54.2815 54.7357 55.1253 55.2913 55.6586 55.8942 56.9263 67.6335 68.0224 68.4751 68.6369 68.8934 69.0125 69.3413 69.5722 69.7944 69.8960 69.9727 70.7304 71.0633 71.4583 73.1157 74.2694 74.3303 74.3825 74.5750 74.6633 74.6727 74.9990 75.0304 75.2624 75.3626 75.8772 76.0067 76.3115 686.8876 688.0319 689.5820 690.8983 691.1596 693.2000 694.0594 694.1834 694.8388 695.3762 695.7926 696.3243 696.5818 697.2123 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 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 H H -0.937436 0.468077 0.452397 -0.912386 0.460515 -0.936127 0.456438 0.462278 0.464740 -0.904175 0.466526 -0.935708 0.452181 -0.948300 0.454820 0.452554 -0.942540 0.447111 0.448551 -0.901929 0.468044 0.470820 -0.935573 0.455118 0.456535 -0.914998 0.443403 0.460330 -0.895350 0.468356 0.470220 -0.916518 0.457951 0.456236 -0.930613 0.462014 0.458490 -0.887712 0.478172 0.466113 0.473589 0.467786 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 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 H H 8.9374 0.5319 0.5476 8.9124 0.5395 8.9361 0.5436 0.5377 0.5353 8.9042 0.5335 8.9357 0.5478 8.9483 0.5452 0.5474 8.9425 0.5529 0.5514 8.9019 0.5320 0.5292 8.9356 0.5449 0.5435 8.9150 0.5566 0.5397 8.8953 0.5316 0.5298 8.9165 0.5420 0.5438 8.9306 0.5380 0.5415 8.8877 0.5218 0.5339 0.5264 0.5322 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 1.0000 1.0000 -0.9374 0.4681 0.4524 -0.9124 0.4605 -0.9361 0.4564 0.4623 0.4647 -0.9042 0.4665 -0.9357 0.4522 -0.9483 0.4548 0.4526 -0.9425 0.4471 0.4486 -0.9019 0.4680 0.4708 -0.9356 0.4551 0.4565 -0.9150 0.4434 0.4603 -0.8953 0.4684 0.4702 -0.9165 0.4580 0.4562 -0.9306 0.4620 0.4585 -0.8877 0.4782 0.4661 0.4736 0.4678 1.6512 0.7663 0.8183 1.6351 0.7738 1.6499 0.8167 0.8110 0.8126 1.6779 0.8096 1.6045 0.8101 1.5973 0.8154 0.8210 1.5994 0.8272 0.8203 1.6834 0.7653 0.8063 1.6160 0.8132 0.8138 1.6224 0.8067 0.8122 1.6936 0.7652 0.8046 1.6261 0.7747 0.8209 1.6432 0.8111 0.8087 1.7050 0.7875 0.8114 0.7613 0.8028 1.6512 0.7663 0.8183 1.6351 0.7738 1.6499 0.8167 0.8110 0.8126 1.6779 0.8096 1.6045 0.8101 1.5973 0.8154 0.8210 1.5994 0.8272 0.8203 1.6834 0.7653 0.8063 1.6160 0.8132 0.8138 1.6224 0.8067 0.8122 1.6936 0.7652 0.8046 1.6261 0.7747 0.8209 1.6432 0.8111 0.8087 1.7050 0.7875 0.8114 0.7613 0.8028 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1656 0.1187 0.6434 0.6661 0.7638 0.6900 0.1286 0.7717 0.6664 0.1563 0.6621 0.6525 0.1164 0.1299 0.1464 0.1420 0.6207 0.1117 0.1841 0.7232 0.1474 0.6911 0.6744 0.1219 0.1486 0.6823 0.7018 0.1656 0.7636 0.6177 0.1395 0.1869 0.6976 0.6857 0.1163 0.1282 0.7561 0.6806 0.1324 0.7646 0.6308 0.7759 0.6533 0.1646 0.6677 0.6931 0.6614 0.7598 0 30 0 38 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 8 5 6 5 8 5 18 5 41 6 34 7 9 9 10 9 36 10 13 11 12 11 17 13 14 13 15 14 19 15 25 16 17 16 18 16 33 19 20 19 21 19 35 21 22 22 23 22 24 23 37 24 28 25 26 25 27 27 37 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019170066 -1067.934267989817 -0.51718 -0.05197 -0.56915 0.75845 0.36799 1.12644 1.61489 0.33709 1.95198 2.32444 5.90827 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2131,.5968,-.3337;3.5551,-2.5247,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1334,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9796,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2624,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0712;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.8055866453 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 3.102e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-2.2131,.5968,-.3337;3.5551,-2.5247,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1334,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9796,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2624,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0712;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; 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 3004 GEPOL Volume 1606.1741 GEPOL Surface-area 1239.6123 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05213830 1298.80558665 -2366.85772495 -4061.69435899 1694.83663405 -0.09849784 -2129.31223911 1061.26010081 2.00639997 70.000000903671 70.000000903671 140.000001807342 -70.146880700979 -6.264385522903 -76.411266223882 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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