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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0667,-3.9676,-.4661;-.5228,-3.1267,2.0631;-2.1982,.9687,2.0847;-1.0435,-.1654,-4.2322;-3.1388,-2.1572,-.892;.889,-1.111,-2.6098;-3.0054,2.4449,.0229;1.9815,-2.059,1.8639;1.6977,.5614,1.3195;-2.4444,.3559,-1.8713;.9538,-3.5401,-1.8528;-1.3888,2.6225,4.1037;-.6356,3.744,-.6104;3.567,-.8549,-1.8812;1.0892,2.5262,3.1156;3.1399,1.6404,-.6545;-.2044,-.2546,-.317;1.0939,2.454,-2.3236;3.0085,-3.188,-.4149;1.3285,4.3227,1.0938;-3.013,-1.6764,1.7394;-1.7975,-3.3658,-.7248;-.8534,-3.7143,.4625;-3.9811,-2.5801,-1.0883;-1.4677,-.9109,-4.6685;.2526,-.8078,-3.3042;-.472,-3.8528,2.693;-2.5377,1.5276,1.3353;.3733,-2.7224,2.0479;-1.2918,.7651,1.8273;-1.6277,.0445,-3.4747;-3.1658,-1.9482,.0771;.529,-.7389,-1.7672;-2.1865,2.951,-.1544;-3.0065,1.7631,-.6713;1.9418,-1.0844,1.7159;2.5183,-2.1829,2.6537;1.4663,1.2318,1.9983;2.2832,1.0068,.6533;-1.6208,.3414,-1.3493;-2.8511,-.501,-1.6314;.0999,-3.7124,-1.2638;.8657,-2.6026,-2.2508;-1.7943,2.0368,3.428;-1.6995,3.5048,3.8762;-.858,4.5776,-1.0387;.0452,3.9771,.0729;2.682,-.8753,-2.2951;4.1906,-.9145,-2.6123;1.7203,2.622,3.8361;.1884,2.5679,3.5282;3.4203,.811,-1.0844;2.4231,1.9753,-1.2357;.4586,.113,.3239;-.5238,-1.0703,.084;.6899,1.6068,-2.5341;.4426,2.9016,-1.7442;3.3608,-2.4119,-.8953;1.7799,-3.475,-1.2324;2.0853,3.9933,.5982;1.2555,3.7131,1.8605;-2.7978,-.7313,1.866;-2.1829,-2.1407,1.9386;2.6815,-2.818,.435; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.8027011286 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 2.367e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.077 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0667,-3.9676,-.4661;-.5228,-3.1267,2.0631;-2.1982,.9687,2.0847;-1.0435,-.1654,-4.2322;-3.1388,-2.1572,-.892;.889,-1.111,-2.6098;-3.0054,2.4449,.0229;1.9815,-2.059,1.8639;1.6977,.5614,1.3195;-2.4444,.3559,-1.8713;.9538,-3.5401,-1.8528;-1.3888,2.6225,4.1037;-.6356,3.744,-.6104;3.567,-.8549,-1.8812;1.0892,2.5262,3.1156;3.1399,1.6404,-.6545;-.2044,-.2546,-.317;1.0939,2.454,-2.3236;3.0085,-3.188,-.4149;1.3285,4.3227,1.0938;-3.013,-1.6764,1.7394;-1.7975,-3.3658,-.7248;-.8534,-3.7143,.4625;-3.9811,-2.5801,-1.0883;-1.4677,-.9109,-4.6685;.2526,-.8078,-3.3042;-.472,-3.8528,2.693;-2.5377,1.5276,1.3353;.3733,-2.7224,2.0479;-1.2918,.7651,1.8273;-1.6277,.0445,-3.4747;-3.1658,-1.9482,.0771;.529,-.7389,-1.7672;-2.1865,2.951,-.1544;-3.0065,1.7631,-.6713;1.9418,-1.0844,1.7159;2.5183,-2.1829,2.6537;1.4663,1.2318,1.9983;2.2832,1.0068,.6533;-1.6208,.3414,-1.3493;-2.8511,-.501,-1.6314;.0999,-3.7124,-1.2638;.8657,-2.6026,-2.2508;-1.7943,2.0368,3.428;-1.6995,3.5048,3.8762;-.858,4.5776,-1.0387;.0452,3.9771,.0729;2.682,-.8753,-2.2951;4.1906,-.9145,-2.6123;1.7203,2.622,3.8361;.1884,2.5679,3.5282;3.4203,.811,-1.0844;2.4231,1.9753,-1.2357;.4586,.113,.3239;-.5238,-1.0703,.084;.6899,1.6068,-2.5341;.4426,2.9016,-1.7442;3.3608,-2.4119,-.8953;1.7799,-3.475,-1.2324;2.0853,3.9933,.5982;1.2555,3.7131,1.8605;-2.7978,-.7313,1.866;-2.1829,-2.1407,1.9386;2.6815,-2.818,.435; 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 4527 GEPOL Volume 2400.8805 GEPOL Surface-area 1838.4045 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.55115117 2626.80270113 -4229.35385229 -7422.43233458 3193.07848228 -0.21955684 -3194.77359763 1592.22244647 2.00648697 104.999998125256 104.999998125256 209.999996250512 -105.254474966422 -9.407933696096 -114.662408662518 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 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O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9398 8.8949 8.9019 8.9055 8.8984 8.9405 8.9329 8.8927 8.9474 8.9186 8.9127 8.9077 8.8973 8.8841 8.8987 8.9447 8.9091 8.9173 8.9315 8.9136 8.9357 0.5313 0.5260 0.5307 0.5360 0.5239 0.5277 0.5298 0.5210 0.5416 0.5394 0.5283 0.5187 0.5401 0.5483 0.5142 0.5242 0.5214 0.5302 0.5347 0.5389 0.4913 0.4987 0.5318 0.5370 0.5303 0.5250 0.5254 0.5261 0.5263 0.5243 0.5453 0.5473 0.5091 0.5371 0.5492 0.5401 0.5376 0.5025 0.5409 0.5296 0.5408 0.5438 0.5292 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.6499 1.6689 1.6679 1.6451 1.6968 1.7078 1.6972 1.6028 1.6853 1.6207 1.6368 1.6368 1.6129 0.8052 0.8000 0.7647 0.7696 0.8030 0.7616 0.8077 0.7923 0.7864 0.8112 0.8023 0.7891 0.8108 0.8156 0.7849 0.7585 0.7956 0.8079 0.8000 0.8093 0.7651 0.7765 0.8024 0.7704 0.7628 0.7998 0.7909 0.7608 0.7603 0.8006 0.8139 0.8222 0.7850 0.7816 0.7926 0.8132 0.8077 0.7797 0.7777 0.8021 0.8128 0.8086 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6641 0.6475 0.2555 0.1491 0.7600 0.6460 0.6202 0.7488 0.1392 0.1314 0.7701 0.1689 0.6731 0.1398 0.7633 0.6236 0.1259 0.6316 0.6254 0.2141 0.1160 0.1859 0.6820 0.7043 0.1426 0.6324 0.7568 0.1385 0.1456 0.6506 0.6191 0.1701 0.1361 0.1111 0.6852 0.6836 0.5074 0.5586 0.5365 0.6634 0.7709 0.1805 0.1282 0.7620 0.6219 0.1429 0.6679 0.7600 0.1201 0.1252 0.1386 0.7583 0.6169 0.1412 0.1841 0.6937 0.6699 0.1532 0.1039 0.6049 0.7488 0.1503 0.7649 0.6700 0.6821 0.2439 0.6620 0.1755 0.7679 0.6592 0.1739 0.6813 0.7073 0 21 0 22 0 41 1 22 1 26 1 28 2 27 2 29 2 43 2 61 3 24 3 25 3 30 4 21 4 23 4 31 4 40 5 25 5 32 5 42 5 47 6 27 6 33 6 34 7 28 7 35 7 36 7 63 8 35 8 37 8 38 8 53 9 30 9 34 9 39 9 40 10 41 10 42 10 58 11 43 11 44 11 50 12 33 12 45 12 46 12 56 13 47 13 48 13 51 13 57 14 37 14 49 14 50 14 60 15 38 15 51 15 52 16 32 16 39 16 53 16 54 17 52 17 55 17 56 18 57 18 58 18 63 19 46 19 59 19 60 20 31 20 61 20 62 -0.032415586 -1602.372909333449 0.71309 0.57976 1.29285 -0.15607 -1.54015 -1.69623 1.46360 -0.16598 1.29762 2.49649 6.34558 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0666,-3.9676,-.4673;-.5227,-3.1274,2.0621;-2.198,.9688,2.0838;-1.0455,-.1693,-4.235;-3.1389,-2.1573,-.8924;.889,-1.1107,-2.6114;-3.0065,2.4451,.0225;1.9815,-2.0595,1.8642;1.6983,.5609,1.3201;-2.4443,.3556,-1.8719;.9547,-3.5396,-1.8528;-1.3892,2.6213,4.1041;-.6363,3.7444,-.6104;3.566,-.8546,-1.8817;1.0893,2.5252,3.1166;3.14,1.6401,-.6542;-.2033,-.2542,-.3179;1.0939,2.4542,-2.323;3.0093,-3.1875,-.4149;1.3277,4.3224,1.0946;-3.0125,-1.6763,1.7386;-1.7954,-3.3633,-.7255;-.853,-3.7163,.4617;-3.982,-2.5784,-1.0891;-1.4745,-.9188,-4.6599;.2513,-.8089,-3.3051;-.4729,-3.8511,2.6947;-2.5378,1.5291,1.3356;.373,-2.7221,2.0479;-1.2915,.7665,1.8261;-1.6248,.0514,-3.4767;-3.1659,-1.9481,.0767;.5299,-.7383,-1.7686;-2.1875,2.9512,-.1543;-3.007,1.7631,-.6714;1.9424,-1.0848,1.7166;2.5186,-2.1841,2.6537;1.4658,1.2306,1.9991;2.2825,1.0077,.6538;-1.6213,.3431,-1.349;-2.8499,-.5016,-1.6311;.101,-3.7133,-1.2638;.8654,-2.6021,-2.2505;-1.7947,2.0376,3.4266;-1.6981,3.5045,3.878;-.8564,4.5785,-1.0387;.0444,3.9758,.0734;2.6823,-.8767,-2.2983;4.1921,-.9145,-2.6108;1.7204,2.6223,3.8371;.1884,2.5707,3.5286;3.4206,.8109,-1.0842;2.4228,1.9745,-1.2352;.4595,.1124,.3237;-.5244,-1.0693,.0826;.6911,1.6069,-2.5358;.4417,2.8996,-1.7431;3.3614,-2.4105,-.8939;1.7804,-3.4741,-1.2321;2.0851,3.9939,.5992;1.2553,3.7127,1.8613;-2.7973,-.7312,1.8656;-2.1825,-2.1407,1.9382;2.6815,-2.8189,.4353; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.6805285735 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 2.367e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.098 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0666,-3.9676,-.4673;-.5227,-3.1274,2.0621;-2.198,.9688,2.0838;-1.0455,-.1693,-4.235;-3.1389,-2.1573,-.8924;.889,-1.1107,-2.6114;-3.0065,2.4451,.0225;1.9815,-2.0595,1.8642;1.6983,.5609,1.3201;-2.4443,.3556,-1.8719;.9547,-3.5396,-1.8528;-1.3892,2.6213,4.1041;-.6363,3.7444,-.6104;3.566,-.8546,-1.8817;1.0893,2.5252,3.1166;3.14,1.6401,-.6542;-.2033,-.2542,-.3179;1.0939,2.4542,-2.323;3.0093,-3.1875,-.4149;1.3277,4.3224,1.0946;-3.0125,-1.6763,1.7386;-1.7954,-3.3633,-.7255;-.853,-3.7163,.4617;-3.982,-2.5784,-1.0891;-1.4745,-.9188,-4.6599;.2513,-.8089,-3.3051;-.4729,-3.8511,2.6947;-2.5378,1.5291,1.3356;.373,-2.7221,2.0479;-1.2915,.7665,1.8261;-1.6248,.0514,-3.4767;-3.1659,-1.9481,.0767;.5299,-.7383,-1.7686;-2.1875,2.9512,-.1543;-3.007,1.7631,-.6714;1.9424,-1.0848,1.7166;2.5186,-2.1841,2.6537;1.4658,1.2306,1.9991;2.2825,1.0077,.6538;-1.6213,.3431,-1.349;-2.8499,-.5016,-1.6311;.101,-3.7133,-1.2638;.8654,-2.6021,-2.2505;-1.7947,2.0376,3.4266;-1.6981,3.5045,3.878;-.8564,4.5785,-1.0387;.0444,3.9758,.0734;2.6823,-.8767,-2.2983;4.1921,-.9145,-2.6108;1.7204,2.6223,3.8371;.1884,2.5707,3.5286;3.4206,.8109,-1.0842;2.4228,1.9745,-1.2352;.4595,.1124,.3237;-.5244,-1.0693,.0826;.6911,1.6069,-2.5358;.4417,2.8996,-1.7431;3.3614,-2.4105,-.8939;1.7804,-3.4741,-1.2321;2.0851,3.9939,.5992;1.2553,3.7127,1.8613;-2.7973,-.7312,1.8656;-2.1825,-2.1407,1.9382;2.6815,-2.8189,.4353; 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 4529 GEPOL Volume 2401.1687 GEPOL Surface-area 1838.6847 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.55111146 2626.68052857 -4229.23164003 -7422.17888658 3192.94724655 -0.21961730 -3194.77241397 1592.22130251 2.00648767 104.999995726272 104.999995726272 209.999991452545 -105.254374970352 -9.407884592677 -114.662259563029 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 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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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.6377029157 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 2.367e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.098 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0659,-3.9673,-.4676;-.523,-3.1272,2.0621;-2.1977,.9697,2.0837;-1.0482,-.1704,-4.2347;-3.1384,-2.1565,-.8927;.8889,-1.1105,-2.6126;-3.0071,2.4461,.0229;1.9814,-2.0598,1.8647;1.6985,.5607,1.3206;-2.4447,.357,-1.8709;.9554,-3.5392,-1.853;-1.3892,2.6221,4.1043;-.6363,3.7441,-.6103;3.5662,-.855,-1.8818;1.0895,2.5254,3.1173;3.14,1.6397,-.6537;-.2027,-.2539,-.3185;1.0942,2.4535,-2.3228;3.0095,-3.1873,-.4143;1.3273,4.3225,1.0952;-3.012,-1.6757,1.7382;-1.7958,-3.3643,-.7257;-.8526,-3.7157,.4613;-3.9816,-2.5772,-1.09;-1.4746,-.9212,-4.6598;.2506,-.8095,-3.306;-.4737,-3.8507,2.695;-2.5385,1.5285,1.3349;.373,-2.7224,2.048;-1.2913,.7674,1.8253;-1.6277,.0461,-3.4756;-3.1656,-1.9478,.0765;.53,-.7379,-1.7698;-2.1881,2.9518,-.1545;-3.0084,1.7641,-.6711;1.9422,-1.0851,1.7173;2.5187,-2.1847,2.654;1.4665,1.2306,1.9995;2.2836,1.0067,.6545;-1.6206,.3438,-1.3499;-2.8496,-.5008,-1.6309;.101,-3.7125,-1.2648;.8666,-2.602,-2.2515;-1.7945,2.0375,3.4275;-1.698,3.5051,3.8769;-.8564,4.5781,-1.0389;.0442,3.9761,.0735;2.6824,-.8758,-2.2984;4.1922,-.9146,-2.611;1.7205,2.6227,3.8378;.1886,2.5671,3.5296;3.4203,.8105,-1.0839;2.4228,1.9742,-1.2347;.46,.1127,.3233;-.5239,-1.069,.0821;.6908,1.6065,-2.5353;.4421,2.9002,-1.7438;3.3616,-2.4108,-.8942;1.7807,-3.4737,-1.2317;2.0847,3.9937,.6001;1.2545,3.713,1.862;-2.7966,-.7306,1.8651;-2.1821,-2.1403,1.9377;2.6821,-2.8179,.4356; 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 4527 GEPOL Volume 2401.2211 GEPOL Surface-area 1838.7322 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.7043 0.1426 0.6324 0.7568 0.1385 0.1456 0.6507 0.6191 0.1700 0.1359 0.1110 0.6854 0.6835 0.5074 0.5586 0.5364 0.6634 0.7709 0.1805 0.1282 0.7621 0.6221 0.1428 0.6681 0.7599 0.1201 0.1252 0.1385 0.7583 0.6170 0.1412 0.1841 0.6938 0.6699 0.1531 0.1037 0.6050 0.7488 0.1503 0.7649 0.6700 0.6821 0.2440 0.6620 0.1754 0.7680 0.6593 0.1740 0.6813 0.7072 0 21 0 22 0 41 1 22 1 26 1 28 2 27 2 29 2 43 2 61 3 24 3 25 3 30 4 21 4 23 4 31 4 40 5 25 5 32 5 42 5 47 6 27 6 33 6 34 7 28 7 35 7 36 7 63 8 35 8 37 8 38 8 53 9 30 9 34 9 39 9 40 10 41 10 42 10 58 11 43 11 44 11 50 12 33 12 45 12 46 12 56 13 47 13 48 13 51 13 57 14 37 14 49 14 50 14 60 15 38 15 51 15 52 16 32 16 39 16 53 16 54 17 52 17 55 17 56 18 57 18 58 18 63 19 46 19 59 19 60 20 31 20 61 20 62 -0.032411695 -1602.372915808767 0.71801 0.58151 1.29953 -0.15140 -1.54175 -1.69314 1.47618 -0.16668 1.30950 2.50405 6.36480 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0659,-3.9673,-.4676;-.523,-3.1272,2.0621;-2.1977,.9697,2.0837;-1.0482,-.1704,-4.2347;-3.1384,-2.1565,-.8927;.8889,-1.1105,-2.6126;-3.0071,2.4461,.0229;1.9814,-2.0598,1.8647;1.6985,.5607,1.3206;-2.4447,.357,-1.8709;.9554,-3.5392,-1.853;-1.3892,2.6221,4.1043;-.6363,3.7441,-.6103;3.5662,-.855,-1.8818;1.0895,2.5254,3.1173;3.14,1.6397,-.6537;-.2027,-.2539,-.3185;1.0942,2.4535,-2.3228;3.0095,-3.1873,-.4143;1.3273,4.3225,1.0952;-3.012,-1.6757,1.7382;-1.7958,-3.3643,-.7257;-.8526,-3.7157,.4613;-3.9816,-2.5772,-1.09;-1.4746,-.9212,-4.6598;.2506,-.8095,-3.306;-.4737,-3.8507,2.695;-2.5385,1.5285,1.3349;.373,-2.7224,2.048;-1.2913,.7674,1.8253;-1.6277,.0461,-3.4756;-3.1656,-1.9478,.0765;.53,-.7379,-1.7698;-2.1881,2.9518,-.1545;-3.0084,1.7641,-.6711;1.9422,-1.0851,1.7173;2.5187,-2.1847,2.654;1.4665,1.2306,1.9995;2.2836,1.0067,.6545;-1.6206,.3438,-1.3499;-2.8496,-.5008,-1.6309;.101,-3.7125,-1.2648;.8666,-2.602,-2.2515;-1.7945,2.0375,3.4275;-1.698,3.5051,3.8769;-.8564,4.5781,-1.0389;.0442,3.9761,.0735;2.6824,-.8758,-2.2984;4.1922,-.9146,-2.611;1.7205,2.6227,3.8378;.1886,2.5671,3.5296;3.4203,.8105,-1.0839;2.4228,1.9742,-1.2347;.46,.1127,.3233;-.5239,-1.069,.0821;.6908,1.6065,-2.5353;.4421,2.9002,-1.7438;3.3616,-2.4108,-.8942;1.7807,-3.4737,-1.2317;2.0847,3.9937,.6001;1.2545,3.713,1.862;-2.7966,-.7306,1.8651;-2.1821,-2.1403,1.9377;2.6821,-2.8179,.4356; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.6377029157 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 2.367e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.078 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0659,-3.9673,-.4676;-.523,-3.1272,2.0621;-2.1977,.9697,2.0837;-1.0482,-.1704,-4.2347;-3.1384,-2.1565,-.8927;.8889,-1.1105,-2.6126;-3.0071,2.4461,.0229;1.9814,-2.0598,1.8647;1.6985,.5607,1.3206;-2.4447,.357,-1.8709;.9554,-3.5392,-1.853;-1.3892,2.6221,4.1043;-.6363,3.7441,-.6103;3.5662,-.855,-1.8818;1.0895,2.5254,3.1173;3.14,1.6397,-.6537;-.2027,-.2539,-.3185;1.0942,2.4535,-2.3228;3.0095,-3.1873,-.4143;1.3273,4.3225,1.0952;-3.012,-1.6757,1.7382;-1.7958,-3.3643,-.7257;-.8526,-3.7157,.4613;-3.9816,-2.5772,-1.09;-1.4746,-.9212,-4.6598;.2506,-.8095,-3.306;-.4737,-3.8507,2.695;-2.5385,1.5285,1.3349;.373,-2.7224,2.048;-1.2913,.7674,1.8253;-1.6277,.0461,-3.4756;-3.1656,-1.9478,.0765;.53,-.7379,-1.7698;-2.1881,2.9518,-.1545;-3.0084,1.7641,-.6711;1.9422,-1.0851,1.7173;2.5187,-2.1847,2.654;1.4665,1.2306,1.9995;2.2836,1.0067,.6545;-1.6206,.3438,-1.3499;-2.8496,-.5008,-1.6309;.101,-3.7125,-1.2648;.8666,-2.602,-2.2515;-1.7945,2.0375,3.4275;-1.698,3.5051,3.8769;-.8564,4.5781,-1.0389;.0442,3.9761,.0735;2.6824,-.8758,-2.2984;4.1922,-.9146,-2.611;1.7205,2.6227,3.8378;.1886,2.5671,3.5296;3.4203,.8105,-1.0839;2.4228,1.9742,-1.2347;.46,.1127,.3233;-.5239,-1.069,.0821;.6908,1.6065,-2.5353;.4421,2.9002,-1.7438;3.3616,-2.4108,-.8942;1.7807,-3.4737,-1.2317;2.0847,3.9937,.6001;1.2545,3.713,1.862;-2.7966,-.7306,1.8651;-2.1821,-2.1403,1.9377;2.6821,-2.8179,.4356; 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 4527 GEPOL Volume 2401.2211 GEPOL Surface-area 1838.7322 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.55109825 2626.63770292 -4229.18880117 -7422.09528219 3192.90648102 -0.21961765 -3194.77285731 1592.22175906 2.00648737 104.999995026916 104.999995026916 209.999990053831 -105.254443728438 -9.407867728957 -114.662311457395 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 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