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:1.3886,3.0691,-.6475;-1.953,3.612,.4403;-.8398,5.21,-.4535;2.8487,-2.2174,-1.1622;3.5174,-2.511,-1.7897;3.648,.246,-.4649;3.2179,.6122,.3392;3.1422,-1.3186,-.8711;3.297,.7873,-1.1784;-2.7207,2.9878,.5054;-3.5039,3.5342,.621;-.6276,4.617,.2738;.1161,4.0639,-.0656;-2.6486,1.2349,-1.6491;-2.7424,1.9121,-.9509;-2.9391,.4101,-1.213;-1.4178,-2.9199,-.5965;-.7949,-2.5386,-1.2555;-.9129,-2.9188,.239;-2.4851,.6193,1.9604;-2.5792,1.4922,1.5328;-2.8464,-.0036,1.3017;-3.2517,-1.0477,-.1726;-4.1131,-1.4711,-.2361;-2.5817,-1.7626,-.3414;2.3317,-4.0269,.7949;2.5998,-3.3901,.0966;1.9189,-4.7511,.3118;.0017,.7615,-1.2819;-.9464,.9683,-1.4624;.0129,.4396,-.3536;.1671,-2.7246,1.6951;-.1186,-3.1105,2.529;.9834,-3.2158,1.4304;.0734,-.0068,1.3722;.1408,-.9741,1.5144;-.8338,.2506,1.6669;.3515,-1.7705,-2.3522;.218,-.844,-2.0669;1.2286,-1.9925,-1.9856;2.3269,1.414,1.6132;2.7032,1.381,2.4972;.8989,2.2828,-.9701;1.4902,.8963,1.6483;1.8147,2.7455,.1594; 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 1438.9642755376 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 3.075e-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:1.3886,3.0691,-.6475;-1.953,3.612,.4403;-.8398,5.21,-.4535;2.8487,-2.2174,-1.1622;3.5174,-2.511,-1.7897;3.648,.246,-.4649;3.2179,.6122,.3392;3.1422,-1.3186,-.8711;3.297,.7873,-1.1784;-2.7207,2.9878,.5054;-3.5039,3.5342,.621;-.6276,4.617,.2738;.1161,4.0639,-.0656;-2.6486,1.2349,-1.6491;-2.7424,1.9121,-.9509;-2.9391,.4101,-1.213;-1.4178,-2.9199,-.5965;-.7949,-2.5386,-1.2555;-.9129,-2.9188,.239;-2.4851,.6193,1.9604;-2.5792,1.4922,1.5328;-2.8464,-.0036,1.3017;-3.2517,-1.0477,-.1726;-4.1131,-1.4711,-.2361;-2.5817,-1.7626,-.3414;2.3317,-4.0269,.7949;2.5998,-3.3901,.0966;1.9189,-4.7511,.3118;.0017,.7615,-1.2819;-.9464,.9683,-1.4624;.0129,.4396,-.3536;.1671,-2.7246,1.6951;-.1186,-3.1105,2.529;.9834,-3.2158,1.4304;.0734,-.0068,1.3722;.1408,-.9741,1.5144;-.8338,.2506,1.6669;.3515,-1.7705,-2.3522;.218,-.844,-2.0669;1.2286,-1.9925,-1.9856;2.3269,1.414,1.6132;2.7032,1.381,2.4972;.8989,2.2828,-.9701;1.4902,.8963,1.6483;1.8147,2.7455,.1594; 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 3204 GEPOL Volume 1722.7368 GEPOL Surface-area 1330.7929 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34196966 1438.96427554 -2583.30624520 -4448.68017844 1865.37393324 -0.10060190 -2281.44280607 1137.10083640 2.00636807 74.999912044542 74.999912044542 149.999824089083 -75.168373933974 -6.714243841424 -81.882617775398 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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3.6443 4.2139 4.3693 4.9647 5.0469 5.3272 5.4163 5.9324 6.2182 6.5777 6.9629 7.3496 7.6239 8.0798 8.3080 8.4052 8.8981 9.1156 9.2604 9.3233 9.5323 9.6533 9.7543 9.8317 10.0650 10.1732 10.2768 10.3681 21.5791 22.1805 22.3294 22.4540 22.8057 22.9138 23.0565 23.4268 23.5434 23.7521 24.0997 24.4723 24.5503 24.7237 24.8277 24.9639 25.1398 25.4762 25.5530 25.6587 25.8143 25.9316 26.1941 26.4536 26.5466 26.7602 27.3070 27.3918 27.6257 27.7613 27.8342 28.1239 28.3170 28.4064 28.6629 29.1223 29.2692 29.5291 29.8972 29.9735 30.2479 30.6406 30.7345 30.8817 30.9103 31.3194 31.5088 31.8934 31.9684 32.1202 32.2649 32.6438 32.6881 32.9695 32.9832 33.3150 33.3870 33.5005 33.6531 33.8383 34.1467 34.3196 34.9748 35.2808 35.5854 35.5935 36.2770 37.2814 37.9288 38.3081 39.3798 39.9523 40.4550 40.6448 40.8524 46.4126 47.4020 47.7281 47.9455 48.0378 48.0653 48.1590 48.2362 48.2658 48.3760 48.4121 48.4344 48.4627 48.4819 48.4987 48.5446 48.5634 48.5829 48.6322 48.6435 48.6804 48.6977 48.7149 48.7397 48.7685 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0.463104 -0.946803 0.453034 0.452187 -0.953203 0.449215 0.453408 -0.942459 0.456452 0.452515 -0.906322 0.464852 0.469550 -0.911107 0.469061 0.460609 -0.937613 0.456305 0.458594 -0.898727 0.470281 0.472311 -0.941584 0.469976 0.463004 -0.950478 0.449602 0.450268 -0.905964 0.468198 0.457485 0.475796 0.451920 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 8.9307 0.5270 0.5401 8.8960 0.5302 8.9133 0.5355 0.5247 0.5430 8.9029 0.5332 8.9168 0.5369 8.9468 0.5470 0.5478 8.9532 0.5508 0.5466 8.9425 0.5435 0.5475 8.9063 0.5351 0.5304 8.9111 0.5309 0.5394 8.9376 0.5437 0.5414 8.8987 0.5297 0.5277 8.9416 0.5300 0.5370 8.9505 0.5504 0.5497 8.9060 0.5318 0.5425 0.5242 0.5481 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9307 0.4730 0.4599 -0.8960 0.4698 -0.9133 0.4645 0.4753 0.4570 -0.9029 0.4668 -0.9168 0.4631 -0.9468 0.4530 0.4522 -0.9532 0.4492 0.4534 -0.9425 0.4565 0.4525 -0.9063 0.4649 0.4696 -0.9111 0.4691 0.4606 -0.9376 0.4563 0.4586 -0.8987 0.4703 0.4723 -0.9416 0.4700 0.4630 -0.9505 0.4496 0.4503 -0.9060 0.4682 0.4575 0.4758 0.4519 1.6169 0.8027 0.7726 1.6977 0.7630 1.6330 0.8109 0.7998 0.7791 1.6813 0.7664 1.6281 0.8130 1.5987 0.8183 0.8193 1.5896 0.8282 0.8176 1.6050 0.8143 0.8176 1.6737 0.7683 0.8076 1.6385 0.8025 0.7722 1.6490 0.8224 0.8145 1.6890 0.7638 0.8026 1.6456 0.8026 0.8150 1.5892 0.8228 0.8200 1.6708 0.7665 0.8160 0.7944 0.8090 1.6169 0.8027 0.7726 1.6977 0.7630 1.6330 0.8109 0.7998 0.7791 1.6813 0.7664 1.6281 0.8130 1.5987 0.8183 0.8193 1.5896 0.8282 0.8176 1.6050 0.8143 0.8176 1.6737 0.7683 0.8076 1.6385 0.8025 0.7722 1.6490 0.8224 0.8145 1.6890 0.7638 0.8026 1.6456 0.8026 0.8150 1.5892 0.8228 0.8200 1.6708 0.7665 0.8160 0.7944 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1664 0.6729 0.7257 0.6241 0.1762 0.7734 0.7622 0.6284 0.1409 0.1249 0.6610 0.1688 0.7699 0.1490 0.7646 0.1297 0.1238 0.6468 0.6869 0.6890 0.1768 0.1283 0.6647 0.6882 0.1869 0.1642 0.1267 0.6894 0.6938 0.1777 0.1214 0.7665 0.6177 0.6617 0.7728 0.1744 0.6446 0.6594 0.1396 0.1424 0.1452 0.7618 0.6260 0.1363 0.6611 0.6350 0.1459 0.6825 0.6953 0.7635 0.6431 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020035789 -1144.218624430973 -0.31406 0.48849 0.17443 -0.56268 -0.09490 -0.65758 1.13034 0.42146 1.55180 1.69438 4.30677 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:1.3877,3.0659,-.6469;-1.9512,3.6102,.4374;-.8397,5.2069,-.458;2.8509,-2.2158,-1.1652;3.5198,-2.5119,-1.791;3.6463,.2467,-.466;3.2151,.611,.3381;3.1453,-1.3171,-.8727;3.2971,.7897,-1.1801;-2.7196,2.9875,.5056;-3.5009,3.5364,.6222;-.6265,4.6169,.2716;.1176,4.063,-.0655;-2.6497,1.2352,-1.6478;-2.7436,1.9129,-.9499;-2.9397,.4102,-1.2118;-1.4175,-2.9188,-.5978;-.7941,-2.536,-1.2554;-.914,-2.918,.2383;-2.4839,.6186,1.9592;-2.5777,1.4921,1.5327;-2.8457,-.0038,1.3003;-3.2522,-1.0471,-.1724;-4.1139,-1.4699,-.2367;-2.5822,-1.7623,-.3396;2.3304,-4.0194,.7959;2.592,-3.3855,.0924;1.9297,-4.7533,.3186;.0002,.7606,-1.2819;-.9482,.9677,-1.4614;.0121,.4381,-.3539;.1632,-2.7264,1.6933;-.1201,-3.1097,2.5292;.9819,-3.2146,1.4292;.0746,-.0076,1.3722;.1412,-.975,1.5137;-.8325,.2504,1.6665;.3519,-1.7693,-2.3506;.2181,-.8427,-2.0654;1.2287,-1.9922,-1.9845;2.3274,1.411,1.6161;2.7029,1.3786,2.501;.8964,2.2803,-.9684;1.4902,.894,1.6508;1.8133,2.7442,.161; 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 1439.3144276730 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 3.070e-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:1.3877,3.0659,-.6469;-1.9512,3.6102,.4374;-.8397,5.2069,-.458;2.8509,-2.2158,-1.1652;3.5198,-2.5119,-1.791;3.6463,.2467,-.466;3.2151,.611,.3381;3.1453,-1.3171,-.8727;3.2971,.7897,-1.1801;-2.7196,2.9875,.5056;-3.5009,3.5364,.6222;-.6265,4.6169,.2716;.1176,4.063,-.0655;-2.6497,1.2352,-1.6478;-2.7436,1.9129,-.9499;-2.9397,.4102,-1.2118;-1.4175,-2.9188,-.5978;-.7941,-2.536,-1.2554;-.914,-2.918,.2383;-2.4839,.6186,1.9592;-2.5777,1.4921,1.5327;-2.8457,-.0038,1.3003;-3.2522,-1.0471,-.1724;-4.1139,-1.4699,-.2367;-2.5822,-1.7623,-.3396;2.3304,-4.0194,.7959;2.592,-3.3855,.0924;1.9297,-4.7533,.3186;.0002,.7606,-1.2819;-.9482,.9677,-1.4614;.0121,.4381,-.3539;.1632,-2.7264,1.6933;-.1201,-3.1097,2.5292;.9819,-3.2146,1.4292;.0746,-.0076,1.3722;.1412,-.975,1.5137;-.8325,.2504,1.6665;.3519,-1.7693,-2.3506;.2181,-.8427,-2.0654;1.2287,-1.9922,-1.9845;2.3274,1.411,1.6161;2.7029,1.3786,2.501;.8964,2.2803,-.9684;1.4902,.894,1.6508;1.8133,2.7442,.161; 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 3206 GEPOL Volume 1722.2710 GEPOL Surface-area 1330.2661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34210681 1439.31442767 -2583.65653449 -4449.39096071 1865.73442622 -0.10057775 -2281.44585345 1137.10374663 2.00636561 74.999911005973 74.999911005973 149.999822011947 -75.168782665633 -6.714433281556 -81.883215947190 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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1.0000 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 -0.9308 0.4729 0.4599 -0.8962 0.4698 -0.9133 0.4645 0.4755 0.4571 -0.9028 0.4669 -0.9168 0.4631 -0.9469 0.4531 0.4522 -0.9536 0.4492 0.4535 -0.9426 0.4565 0.4526 -0.9063 0.4649 0.4696 -0.9113 0.4692 0.4606 -0.9376 0.4564 0.4587 -0.8990 0.4702 0.4726 -0.9416 0.4699 0.4631 -0.9507 0.4498 0.4503 -0.9061 0.4681 0.4576 0.4758 0.4519 1.6168 0.8028 0.7726 1.6974 0.7630 1.6331 0.8109 0.7996 0.7791 1.6814 0.7664 1.6281 0.8131 1.5986 0.8182 0.8193 1.5890 0.8283 0.8176 1.6049 0.8142 0.8175 1.6738 0.7683 0.8076 1.6383 0.8024 0.7721 1.6491 0.8223 0.8144 1.6888 0.7638 0.8023 1.6457 0.8027 0.8149 1.5890 0.8227 0.8200 1.6704 0.7666 0.8160 0.7943 0.8090 1.6168 0.8028 0.7726 1.6974 0.7630 1.6331 0.8109 0.7996 0.7791 1.6814 0.7664 1.6281 0.8131 1.5986 0.8182 0.8193 1.5890 0.8283 0.8176 1.6049 0.8142 0.8175 1.6738 0.7683 0.8076 1.6383 0.8024 0.7721 1.6491 0.8223 0.8144 1.6888 0.7638 0.8023 1.6457 0.8027 0.8149 1.5890 0.8227 0.8200 1.6704 0.7666 0.8160 0.7943 0.8090 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1665 0.6726 0.7258 0.6241 0.1763 0.7734 0.7621 0.6278 0.1413 0.1248 0.6609 0.1691 0.7698 0.1490 0.7646 0.1298 0.1237 0.6467 0.6867 0.6889 0.1770 0.1284 0.6644 0.6878 0.1870 0.1645 0.1270 0.6894 0.6935 0.1778 0.1215 0.7664 0.6177 0.6611 0.7728 0.1748 0.6443 0.6593 0.1398 0.1426 0.1452 0.7618 0.6252 0.1364 0.6611 0.6349 0.1461 0.6821 0.6953 0.7636 0.6429 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020045564 -1144.218689632967 -0.30694 0.48977 0.18283 -0.56785 -0.09376 -0.66161 1.13751 0.41973 1.55725 1.70181 4.32566 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:1.3857,3.0576,-.6442;-1.9468,3.6073,.4355;-.8399,5.2027,-.4664;2.8558,-2.2136,-1.169;3.5245,-2.5122,-1.7937;3.642,.2478,-.4698;3.2144,.6114,.3365;3.1472,-1.3125,-.8777;3.294,.7936,-1.1831;-2.7168,2.9872,.5046;-3.4949,3.5402,.6229;-.6236,4.616,.265;.1183,4.0597,-.0727;-2.6527,1.2352,-1.645;-2.7454,1.9144,-.9478;-2.9432,.4107,-1.2083;-1.4176,-2.9157,-.5985;-.7923,-2.5333,-1.2551;-.9154,-2.9157,.2384;-2.4806,.6179,1.957;-2.5744,1.4915,1.5309;-2.8426,-.0053,1.2989;-3.2538,-1.0457,-.17;-4.1152,-1.4685,-.236;-2.5828,-1.7581,-.3439;2.3295,-4.0048,.7984;2.5869,-3.3705,.0931;1.9422,-4.7468,.3235;-.0043,.7582,-1.2813;-.9529,.9659,-1.4598;.0085,.4355,-.3535;.1576,-2.7288,1.691;-.1263,-3.109,2.528;.977,-3.2173,1.4265;.077,-.0096,1.3722;.1425,-.9772,1.5129;-.8301,.2488,1.6663;.3524,-1.7672,-2.3457;.2178,-.8401,-2.0616;1.2306,-1.9898,-1.9835;2.3288,1.4035,1.6234;2.7028,1.3708,2.5093;.8947,2.272,-.9662;1.4912,.8866,1.6563;1.811,2.7389,.1648; 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 1440.1516820587 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 3.060e-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:1.3857,3.0576,-.6442;-1.9468,3.6073,.4355;-.8399,5.2027,-.4664;2.8558,-2.2136,-1.169;3.5245,-2.5122,-1.7937;3.642,.2478,-.4698;3.2144,.6114,.3365;3.1472,-1.3125,-.8777;3.294,.7936,-1.1831;-2.7168,2.9872,.5046;-3.4949,3.5402,.6229;-.6236,4.616,.265;.1183,4.0597,-.0727;-2.6527,1.2352,-1.645;-2.7454,1.9144,-.9478;-2.9432,.4107,-1.2083;-1.4176,-2.9157,-.5985;-.7923,-2.5333,-1.2551;-.9154,-2.9157,.2384;-2.4806,.6179,1.957;-2.5744,1.4915,1.5309;-2.8426,-.0053,1.2989;-3.2538,-1.0457,-.17;-4.1152,-1.4685,-.236;-2.5828,-1.7581,-.3439;2.3295,-4.0048,.7984;2.5869,-3.3705,.0931;1.9422,-4.7468,.3235;-.0043,.7582,-1.2813;-.9529,.9659,-1.4598;.0085,.4355,-.3535;.1576,-2.7288,1.691;-.1263,-3.109,2.528;.977,-3.2173,1.4265;.077,-.0096,1.3722;.1425,-.9772,1.5129;-.8301,.2488,1.6663;.3524,-1.7672,-2.3457;.2178,-.8401,-2.0616;1.2306,-1.9898,-1.9835;2.3288,1.4035,1.6234;2.7028,1.3708,2.5093;.8947,2.272,-.9662;1.4912,.8866,1.6563;1.811,2.7389,.1648; 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 3205 GEPOL Volume 1721.2437 GEPOL Surface-area 1329.0546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34231643 1440.15168206 -2584.49399848 -4451.08262398 1866.58862549 -0.10041450 -2281.44874772 1137.10643130 2.00636342 74.999911316180 74.999911316180 149.999822632360 -75.169482241847 -6.714860700287 -81.884342942134 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 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020069351 -1144.218720834404 -0.29737 0.49285 0.19548 -0.56795 -0.09194 -0.65989 1.13045 0.41511 1.54556 1.69187 4.30039 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:1.3847,3.0491,-.6427;-1.9446,3.6078,.4307;-.8358,5.1971,-.479;2.86,-2.2089,-1.1722;3.5279,-2.5114,-1.7959;3.6394,.2506,-.4731;3.2104,.6082,.335;3.1524,-1.3075,-.882;3.2891,.797,-1.1844;-2.7137,2.9872,.5049;-3.4911,3.5411,.6234;-.6213,4.615,.2565;.1223,4.0566,-.0747;-2.6553,1.2365,-1.6428;-2.7475,1.9146,-.9444;-2.9457,.411,-1.2077;-1.4181,-2.9124,-.6016;-.7924,-2.5274,-1.2568;-.9162,-2.9151,.2359;-2.4777,.6163,1.9548;-2.57,1.4908,1.5305;-2.8407,-.0054,1.2955;-3.2549,-1.044,-.1718;-4.1175,-1.4648,-.2348;-2.5854,-1.7602,-.3348;2.3295,-3.9876,.8004;2.588,-3.3587,.09;1.9505,-4.7376,.331;-.0092,.7557,-1.2797;-.9581,.9642,-1.4576;.0045,.4326,-.3519;.1506,-2.7314,1.688;-.131,-3.1116,2.5257;.9764,-3.2117,1.4251;.0785,-.0127,1.3729;.1414,-.9806,1.5133;-.8283,.2475,1.6664;.3538,-1.7642,-2.3435;.2176,-.8375,-2.0579;1.2315,-1.9875,-1.9808;2.3307,1.3952,1.6309;2.7039,1.3601,2.5169;.8907,2.2646,-.9634;1.492,.8794,1.6618;1.8095,2.7316,.1668; 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 1440.9502825273 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 3.049e-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:1.3847,3.0491,-.6427;-1.9446,3.6078,.4307;-.8358,5.1971,-.479;2.86,-2.2089,-1.1722;3.5279,-2.5114,-1.7959;3.6394,.2506,-.4731;3.2104,.6082,.335;3.1524,-1.3075,-.882;3.2891,.797,-1.1844;-2.7137,2.9872,.5049;-3.4911,3.5411,.6234;-.6213,4.615,.2565;.1223,4.0566,-.0747;-2.6553,1.2365,-1.6428;-2.7475,1.9146,-.9444;-2.9457,.411,-1.2077;-1.4181,-2.9124,-.6016;-.7924,-2.5274,-1.2568;-.9162,-2.9151,.2359;-2.4777,.6163,1.9548;-2.57,1.4908,1.5305;-2.8407,-.0054,1.2955;-3.2549,-1.044,-.1718;-4.1175,-1.4648,-.2348;-2.5854,-1.7602,-.3348;2.3295,-3.9876,.8004;2.588,-3.3587,.09;1.9505,-4.7376,.331;-.0092,.7557,-1.2797;-.9581,.9642,-1.4576;.0045,.4326,-.3519;.1506,-2.7314,1.688;-.131,-3.1116,2.5257;.9764,-3.2117,1.4251;.0785,-.0127,1.3729;.1414,-.9806,1.5133;-.8283,.2475,1.6664;.3538,-1.7642,-2.3435;.2176,-.8375,-2.0579;1.2315,-1.9875,-1.9808;2.3307,1.3952,1.6309;2.7039,1.3601,2.5169;.8907,2.2646,-.9634;1.492,.8794,1.6618;1.8095,2.7316,.1668; 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 3206 GEPOL Volume 1720.3271 GEPOL Surface-area 1327.8116 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34249567 1440.95028253 -2585.29277820 -4452.68863600 1867.39585779 -0.10041846 -2281.44929568 1137.10680001 2.00636325 74.999912561023 74.999912561023 149.999825122047 -75.169824974091 -6.715252063973 -81.885077038064 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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1.6494 0.8222 0.8142 1.6881 0.7640 0.8012 1.6457 0.8029 0.8146 1.5885 0.8221 0.8200 1.6682 0.7670 0.8155 0.7943 0.8089 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1670 0.6709 0.7266 0.6240 0.1766 0.7735 0.7619 0.6255 0.1430 0.1247 0.6608 0.1704 0.7691 0.1487 0.7646 0.1305 0.1234 0.6459 0.6857 0.6881 0.1782 0.1288 0.6634 0.6864 0.1874 0.1656 0.1284 0.6895 0.6926 0.1782 0.1223 0.7661 0.6171 0.6588 0.7725 0.1769 0.6428 0.6584 0.1412 0.1435 0.1457 0.7617 0.6219 0.1373 0.6604 0.6342 0.1469 0.6800 0.6952 0.7639 0.6423 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020092298 -1144.218736651876 -0.29186 0.49598 0.20412 -0.58379 -0.09111 -0.67491 1.14844 0.41157 1.56001 1.71196 4.35145 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:1.3847,3.0491,-.6427;-1.9446,3.6078,.4307;-.8358,5.1971,-.479;2.86,-2.2089,-1.1722;3.5279,-2.5114,-1.7959;3.6394,.2506,-.4731;3.2104,.6082,.335;3.1524,-1.3075,-.882;3.2891,.797,-1.1844;-2.7137,2.9872,.5049;-3.4911,3.5411,.6234;-.6213,4.615,.2565;.1223,4.0566,-.0747;-2.6553,1.2365,-1.6428;-2.7475,1.9146,-.9444;-2.9457,.411,-1.2077;-1.4181,-2.9124,-.6016;-.7924,-2.5274,-1.2568;-.9162,-2.9151,.2359;-2.4777,.6163,1.9548;-2.57,1.4908,1.5305;-2.8407,-.0054,1.2955;-3.2549,-1.044,-.1718;-4.1175,-1.4648,-.2348;-2.5854,-1.7602,-.3348;2.3295,-3.9876,.8004;2.588,-3.3587,.09;1.9505,-4.7376,.331;-.0092,.7557,-1.2797;-.9581,.9642,-1.4576;.0045,.4326,-.3519;.1506,-2.7314,1.688;-.131,-3.1116,2.5257;.9764,-3.2117,1.4251;.0785,-.0127,1.3729;.1414,-.9806,1.5133;-.8283,.2475,1.6664;.3538,-1.7642,-2.3435;.2176,-.8375,-2.0579;1.2315,-1.9875,-1.9808;2.3307,1.3952,1.6309;2.7039,1.3601,2.5169;.8907,2.2646,-.9634;1.492,.8794,1.6618;1.8095,2.7316,.1668; 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 1440.9502825273 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 3.049e-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:1.3847,3.0491,-.6427;-1.9446,3.6078,.4307;-.8358,5.1971,-.479;2.86,-2.2089,-1.1722;3.5279,-2.5114,-1.7959;3.6394,.2506,-.4731;3.2104,.6082,.335;3.1524,-1.3075,-.882;3.2891,.797,-1.1844;-2.7137,2.9872,.5049;-3.4911,3.5411,.6234;-.6213,4.615,.2565;.1223,4.0566,-.0747;-2.6553,1.2365,-1.6428;-2.7475,1.9146,-.9444;-2.9457,.411,-1.2077;-1.4181,-2.9124,-.6016;-.7924,-2.5274,-1.2568;-.9162,-2.9151,.2359;-2.4777,.6163,1.9548;-2.57,1.4908,1.5305;-2.8407,-.0054,1.2955;-3.2549,-1.044,-.1718;-4.1175,-1.4648,-.2348;-2.5854,-1.7602,-.3348;2.3295,-3.9876,.8004;2.588,-3.3587,.09;1.9505,-4.7376,.331;-.0092,.7557,-1.2797;-.9581,.9642,-1.4576;.0045,.4326,-.3519;.1506,-2.7314,1.688;-.131,-3.1116,2.5257;.9764,-3.2117,1.4251;.0785,-.0127,1.3729;.1414,-.9806,1.5133;-.8283,.2475,1.6664;.3538,-1.7642,-2.3435;.2176,-.8375,-2.0579;1.2315,-1.9875,-1.9808;2.3307,1.3952,1.6309;2.7039,1.3601,2.5169;.8907,2.2646,-.9634;1.492,.8794,1.6618;1.8095,2.7316,.1668; 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 3206 GEPOL Volume 1720.3271 GEPOL Surface-area 1327.8116 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34249778 1440.95028253 -2585.29278031 -4452.68896904 1867.39618873 -0.10041987 -2281.44959621 1137.10709843 2.00636299 74.999912560139 74.999912560139 149.999825120278 -75.169833956660 -6.715253132410 -81.885087089069 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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