Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4796,-.5657,1.7837;.2551,-1.9594,1.9065;-.6124,.069,2.4458;1.6501,-.2432,2.5115;.5582,-.1847,.4106;1.371,.3231,.1735;2.6922,-.395,-2.8256;-3.7391,-.0247,1.7837;-2.067,-3.306,-.4105;2.0032,3.2776,1.684;2.6062,.6408,-2.8367;1.6236,.8779,-3.1435;2.6878,1.2393,-.3563;3.4462,.8434,.1419;2.6848,.9394,-1.8653;2.4999,2.1422,.0196;-1.2945,-3.9112,-.419;-.929,-3.8361,.466;-3.3504,-.9116,1.947;-2.4286,-.7273,2.1653;2.0407,3.5601,.7472;1.1037,3.701,.5117;-.7052,3.7832,.2436;-1.1919,3.4901,1.0569;-1.1323,4.5947,-.0491;-4.2913,1.6077,1.4847;-5.0487,1.8236,2.0388;-4.6104,1.6824,.5472;4.1802,-2.3818,-.4359;3.4693,-2.903,.011;4.9312,-2.9792,-.5159;4.5956,-.0823,.9832;4.1212,-.2309,1.8085;4.5103,-.9331,.5008;-3.3302,-2.0896,-.4231;-4.1929,-2.5043,-.5312;-3.3479,-1.668,.4777;-1.9756,2.7972,2.3595;-1.4358,2.0179,2.5371;-2.818,2.4312,2.0159;1.768,2.5979,3.3422;.8283,2.7506,3.4909;1.8188,1.6538,3.1429;-1.1632,-1.0567,-3.8222;-1.9512,-.6929,-3.3845;-.6773,-1.4894,-3.0899;2.7609,-1.8737,-2.7336;3.3565,-2.0678,-1.9774;1.8656,-2.0973,-2.394;2.153,-3.7793,.6495;1.5732,-3.1682,1.1262;1.6528,-4.0034,-.1435;-3.1899,.1181,-2.0807;-3.2421,-.6778,-1.5095;-2.4485,.6427,-1.7088;-1.0126,1.4956,-1.1552;-.9672,2.372,-.71;-.5377,.8804,-.5605;-5.1288,1.7142,-1.0349;-4.4752,1.1234,-1.4749;-4.9171,2.5947,-1.3608;.2828,1.2269,-3.5017;-.1874,.4001,-3.7665;-.1537,1.4491,-2.6434;.2599,-2.0953,-1.6979;-.2397,-2.8329,-1.2733;.3423,-1.4181,-1.0001; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3418.9429253216 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 1.836e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.110 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4796,-.5657,1.7837;.2551,-1.9594,1.9065;-.6124,.069,2.4458;1.6501,-.2432,2.5115;.5582,-.1847,.4106;1.371,.3231,.1735;2.6922,-.395,-2.8256;-3.7391,-.0247,1.7837;-2.067,-3.306,-.4105;2.0032,3.2776,1.684;2.6062,.6408,-2.8367;1.6236,.8779,-3.1435;2.6878,1.2393,-.3563;3.4462,.8434,.1419;2.6848,.9394,-1.8653;2.4999,2.1422,.0196;-1.2945,-3.9112,-.419;-.929,-3.8361,.466;-3.3504,-.9116,1.947;-2.4286,-.7273,2.1653;2.0407,3.5601,.7472;1.1037,3.701,.5117;-.7052,3.7832,.2436;-1.1919,3.4901,1.0569;-1.1323,4.5947,-.0491;-4.2913,1.6077,1.4847;-5.0487,1.8236,2.0388;-4.6104,1.6824,.5472;4.1802,-2.3818,-.4359;3.4693,-2.903,.011;4.9312,-2.9792,-.5159;4.5956,-.0823,.9832;4.1212,-.2309,1.8085;4.5103,-.9331,.5008;-3.3302,-2.0896,-.4231;-4.1929,-2.5043,-.5312;-3.3479,-1.668,.4777;-1.9756,2.7972,2.3595;-1.4358,2.0179,2.5371;-2.818,2.4312,2.0159;1.768,2.5979,3.3422;.8283,2.7506,3.4909;1.8188,1.6538,3.1429;-1.1632,-1.0567,-3.8222;-1.9512,-.6929,-3.3845;-.6773,-1.4894,-3.0899;2.7609,-1.8737,-2.7336;3.3565,-2.0678,-1.9774;1.8656,-2.0973,-2.394;2.153,-3.7793,.6495;1.5732,-3.1682,1.1262;1.6528,-4.0034,-.1435;-3.1899,.1181,-2.0807;-3.2421,-.6778,-1.5095;-2.4485,.6427,-1.7088;-1.0126,1.4956,-1.1552;-.9672,2.372,-.71;-.5377,.8804,-.5605;-5.1288,1.7142,-1.0349;-4.4752,1.1234,-1.4749;-4.9171,2.5947,-1.3608;.2828,1.2269,-3.5017;-.1874,.4001,-3.7665;-.1537,1.4491,-2.6434;.2599,-2.0953,-1.6979;-.2397,-2.8329,-1.2733;.3423,-1.4181,-1.0001; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4657 GEPOL Volume 2695.4871 GEPOL Surface-area 1948.4833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11915231 3418.94292532 -5345.06207763 -9482.45608526 4137.39400763 -0.14198345 -3840.03009635 1913.91094404 2.00637867 121.000138085573 121.000138085573 242.000276171146 -124.384185971354 -10.915095858133 -135.299281829486 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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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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 4.2942 9.4164 9.4196 9.4175 8.7905 0.5065 0.5016 0.5355 0.5344 0.5470 8.9178 0.4961 8.9494 0.5256 0.4927 0.5225 8.9134 0.5460 8.9351 0.5366 8.9424 0.5423 8.8983 0.5239 0.5287 8.8989 0.5288 0.5245 8.8927 0.5221 0.5260 8.9097 0.5428 0.5320 8.8981 0.5297 0.5229 8.9252 0.5411 0.5335 8.8910 0.5343 0.5312 8.9376 0.5563 0.5441 8.9387 0.5327 0.5307 8.8947 0.5240 0.5343 8.9351 0.5378 0.5348 8.9350 0.5290 0.5262 8.9115 0.5352 0.5380 8.9433 0.5402 0.5304 8.9320 0.5309 0.5290 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6229 0.7952 0.8065 1.6566 0.7705 0.7916 1.6065 0.8242 0.8159 1.6301 0.8061 0.8026 1.6603 0.7870 0.7757 1.6503 0.8099 0.8059 1.6594 0.8056 0.7946 1.6389 0.8102 0.7709 1.6231 0.8178 0.8045 1.6621 0.8089 0.7968 3.6421 0.9898 0.9924 0.9922 1.8637 0.7754 0.7789 0.8093 0.8073 0.8189 1.6623 0.7695 1.6531 0.8017 0.7687 0.8026 1.6343 0.7866 1.6139 0.7964 1.6084 0.8124 1.6964 0.7972 0.7631 1.6955 0.7619 0.8009 1.7072 0.7945 0.7600 1.6419 0.7828 0.8029 1.6982 0.7627 0.7976 1.6229 0.7952 0.8065 1.6566 0.7705 0.7916 1.6065 0.8242 0.8159 1.6301 0.8061 0.8026 1.6603 0.7870 0.7757 1.6503 0.8099 0.8059 1.6594 0.8056 0.7946 1.6389 0.8102 0.7709 1.6231 0.8178 0.8045 1.6621 0.8089 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8590 0.8267 0.8624 0.9717 0.5990 0.1235 0.1087 0.1604 0.5274 0.2511 0.6648 0.1435 0.6642 0.1411 0.6804 0.1391 0.5032 0.5665 0.2654 0.6212 0.1976 0.6054 0.1758 0.1919 0.7670 0.1645 0.7195 0.1815 0.6899 0.1216 0.6193 0.7606 0.1553 0.1739 0.7605 0.6158 0.1345 0.1822 0.6307 0.7587 0.1368 0.1400 0.1600 0.7650 0.6664 0.7617 0.6125 0.1395 0.7342 0.6704 0.7654 0.7156 0.7129 0.6793 0.1683 0.1096 0.1336 0.6644 0.6620 0.1375 0.7010 0.7574 0.6671 0.6626 0.1564 0.1356 0.6460 0.6607 0.1534 0.6524 0.7718 0.6507 0.6485 0.6388 0.6751 0 1 0 2 0 3 0 4 4 5 4 57 4 66 5 12 6 10 6 46 7 18 7 25 8 16 8 34 9 20 9 40 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 65 18 19 18 36 20 21 21 22 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 33 28 47 29 49 31 32 31 33 34 35 34 36 34 53 37 38 37 39 40 41 40 42 43 44 43 45 43 62 44 52 45 64 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 54 55 55 56 55 57 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035062385 -1925.912448041638 -7.84880 5.40733 -2.44147 6.56395 -6.24923 0.31473 -18.27359 19.87478 1.60118 2.93660 7.46424 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4816,-.5659,1.7862;.2589,-1.9592,1.9133;-.6098,.0706,2.4482;1.653,-.2424,2.5122;.559,-.188,.4113;1.371,.3201,.1723;2.6912,-.3955,-2.8263;-3.7419,-.0255,1.7854;-2.0697,-3.3039,-.4042;2.0027,3.2771,1.6824;2.6069,.6403,-2.8364;1.6249,.879,-3.1436;2.6869,1.2391,-.3562;3.4448,.8437,.1431;2.6852,.9382,-1.8648;2.498,2.1424,.0188;-1.2974,-3.9104,-.4268;-.9289,-3.855,.4608;-3.3522,-.912,1.9486;-2.43,-.7259,2.1636;2.0397,3.5611,.7462;1.1025,3.702,.5116;-.7059,3.7844,.2432;-1.1932,3.4921,1.0565;-1.1331,4.5956,-.0497;-4.2915,1.6079,1.4853;-5.0491,1.8226,2.0391;-4.6106,1.6825,.5478;4.1809,-2.3815,-.4356;3.4725,-2.9042,.0134;4.9325,-2.978,-.5169;4.5957,-.0819,.9839;4.1247,-.2313,1.8103;4.5105,-.9329,.5018;-3.332,-2.0883,-.4218;-4.1944,-2.503,-.5304;-3.3517,-1.6664,.4787;-1.9777,2.8001,2.3598;-1.4362,2.0219,2.5356;-2.8195,2.4324,2.0168;1.7673,2.597,3.3413;.8286,2.752,3.4902;1.8163,1.6533,3.1428;-1.1638,-1.0553,-3.8237;-1.9514,-.6918,-3.3852;-.6779,-1.4884,-3.0914;2.7612,-1.8743,-2.7335;3.3558,-2.0684,-1.9766;1.8654,-2.0981,-2.3953;2.1548,-3.7807,.6515;1.5738,-3.1702,1.1261;1.6577,-4.0027,-.1433;-3.1893,.1183,-2.0792;-3.2418,-.6774,-1.5076;-2.4478,.6431,-1.7077;-1.0109,1.4969,-1.1559;-.9662,2.3731,-.7104;-.5369,.8815,-.5612;-5.129,1.7142,-1.0348;-4.475,1.1233,-1.474;-4.9165,2.5947,-1.3603;.2844,1.2269,-3.5028;-.1863,.4001,-3.7677;-.1524,1.4495,-2.6448;.2589,-2.0946,-1.7012;-.2391,-2.8332,-1.2782;.3407,-1.4194,-1.0011; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3418.1405401792 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 1.839e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.108 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4816,-.5659,1.7862;.2589,-1.9592,1.9133;-.6098,.0706,2.4482;1.653,-.2424,2.5122;.559,-.188,.4113;1.371,.3201,.1723;2.6912,-.3955,-2.8263;-3.7419,-.0255,1.7854;-2.0697,-3.3039,-.4042;2.0027,3.2771,1.6824;2.6069,.6403,-2.8364;1.6249,.879,-3.1436;2.6869,1.2391,-.3562;3.4448,.8437,.1431;2.6852,.9382,-1.8648;2.498,2.1424,.0188;-1.2974,-3.9104,-.4268;-.9289,-3.855,.4608;-3.3522,-.912,1.9486;-2.43,-.7259,2.1636;2.0397,3.5611,.7462;1.1025,3.702,.5116;-.7059,3.7844,.2432;-1.1932,3.4921,1.0565;-1.1331,4.5956,-.0497;-4.2915,1.6079,1.4853;-5.0491,1.8226,2.0391;-4.6106,1.6825,.5478;4.1809,-2.3815,-.4356;3.4725,-2.9042,.0134;4.9325,-2.978,-.5169;4.5957,-.0819,.9839;4.1247,-.2313,1.8103;4.5105,-.9329,.5018;-3.332,-2.0883,-.4218;-4.1944,-2.503,-.5304;-3.3517,-1.6664,.4787;-1.9777,2.8001,2.3598;-1.4362,2.0219,2.5356;-2.8195,2.4324,2.0168;1.7673,2.597,3.3413;.8286,2.752,3.4902;1.8163,1.6533,3.1428;-1.1638,-1.0553,-3.8237;-1.9514,-.6918,-3.3852;-.6779,-1.4884,-3.0914;2.7612,-1.8743,-2.7335;3.3558,-2.0684,-1.9766;1.8654,-2.0981,-2.3953;2.1548,-3.7807,.6515;1.5738,-3.1702,1.1261;1.6577,-4.0027,-.1433;-3.1893,.1183,-2.0792;-3.2418,-.6774,-1.5076;-2.4478,.6431,-1.7077;-1.0109,1.4969,-1.1559;-.9662,2.3731,-.7104;-.5369,.8815,-.5612;-5.129,1.7142,-1.0348;-4.475,1.1233,-1.474;-4.9165,2.5947,-1.3603;.2844,1.2269,-3.5028;-.1863,.4001,-3.7677;-.1524,1.4495,-2.6448;.2589,-2.0946,-1.7012;-.2391,-2.8332,-1.2782;.3407,-1.4194,-1.0011; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4657 GEPOL Volume 2695.8870 GEPOL Surface-area 1949.7452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11905424 3418.14054018 -5344.25959442 -9480.87717068 4136.61757627 -0.14221016 -3840.03266850 1913.91361427 2.00637722 121.000146758483 121.000146758483 242.000293516966 -124.384389314121 -10.914994160794 -135.299383474915 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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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4859,-.5663,1.791;.2657,-1.9586,1.9243;-.6053,.0729,2.4514;1.6584,-.2398,2.5142;.561,-.194,.4133;1.3715,.3158,.172;2.6943,-.3962,-2.8249;-3.7461,-.0262,1.7872;-2.0729,-3.3068,-.4167;2.0003,3.2788,1.6799;2.6079,.6393,-2.8357;1.6252,.8755,-3.1431;2.6862,1.2383,-.3556;3.4441,.8433,.1436;2.6849,.9379,-1.8643;2.4964,2.1416,.0189;-1.3032,-3.9181,-.437;-.937,-3.8706,.4531;-3.3561,-.9122,1.9514;-2.4341,-.724,2.1652;2.0372,3.562,.7438;1.1,3.7033,.5098;-.7076,3.7872,.2423;-1.1959,3.4961,1.0554;-1.1349,4.5982,-.0509;-4.2924,1.6084,1.487;-5.0506,1.8216,2.0404;-4.6113,1.6827,.5497;4.1833,-2.3805,-.436;3.4773,-2.9036,.0156;4.935,-2.9768,-.5178;4.5976,-.0812,.9856;4.1292,-.2317,1.8129;4.5126,-.9318,.5032;-3.3328,-2.0878,-.4183;-4.1967,-2.4995,-.5258;-3.3511,-1.6672,.4828;-1.9812,2.8053,2.3598;-1.4385,2.0281,2.5353;-2.8227,2.436,2.0181;1.7651,2.5964,3.3401;.8271,2.7529,3.4886;1.8138,1.6532,3.1415;-1.1641,-1.0525,-3.8261;-1.9513,-.6892,-3.3869;-.6787,-1.4865,-3.0936;2.7608,-1.8757,-2.7338;3.3547,-2.0706,-1.9765;1.8644,-2.0992,-2.3968;2.1586,-3.7834,.6537;1.5764,-3.1742,1.1275;1.6639,-4.0027,-.1427;-3.1881,.1183,-2.0752;-3.2405,-.6771,-1.5031;-2.4462,.6435,-1.705;-1.0073,1.4997,-1.1574;-.9634,2.3755,-.7113;-.5349,.8837,-.5628;-5.1291,1.7141,-1.0342;-4.4742,1.1234,-1.4724;-4.9159,2.5947,-1.3591;.2874,1.2273,-3.5052;-.1854,.4019,-3.771;-.1493,1.451,-2.6476;.2561,-2.0961,-1.7054;-.2422,-2.8344,-1.2834;.338,-1.4223,-1.0037; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3416.4206236648 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 1.846e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.163 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.4859,-.5663,1.791;.2657,-1.9586,1.9243;-.6053,.0729,2.4514;1.6584,-.2398,2.5142;.561,-.194,.4133;1.3715,.3158,.172;2.6943,-.3962,-2.8249;-3.7461,-.0262,1.7872;-2.0729,-3.3068,-.4167;2.0003,3.2788,1.6799;2.6079,.6393,-2.8357;1.6252,.8755,-3.1431;2.6862,1.2383,-.3556;3.4441,.8433,.1436;2.6849,.9379,-1.8643;2.4964,2.1416,.0189;-1.3032,-3.9181,-.437;-.937,-3.8706,.4531;-3.3561,-.9122,1.9514;-2.4341,-.724,2.1652;2.0372,3.562,.7438;1.1,3.7033,.5098;-.7076,3.7872,.2423;-1.1959,3.4961,1.0554;-1.1349,4.5982,-.0509;-4.2924,1.6084,1.487;-5.0506,1.8216,2.0404;-4.6113,1.6827,.5497;4.1833,-2.3805,-.436;3.4773,-2.9036,.0156;4.935,-2.9768,-.5178;4.5976,-.0812,.9856;4.1292,-.2317,1.8129;4.5126,-.9318,.5032;-3.3328,-2.0878,-.4183;-4.1967,-2.4995,-.5258;-3.3511,-1.6672,.4828;-1.9812,2.8053,2.3598;-1.4385,2.0281,2.5353;-2.8227,2.436,2.0181;1.7651,2.5964,3.3401;.8271,2.7529,3.4886;1.8138,1.6532,3.1415;-1.1641,-1.0525,-3.8261;-1.9513,-.6892,-3.3869;-.6787,-1.4865,-3.0936;2.7608,-1.8757,-2.7338;3.3547,-2.0706,-1.9765;1.8644,-2.0992,-2.3968;2.1586,-3.7834,.6537;1.5764,-3.1742,1.1275;1.6639,-4.0027,-.1427;-3.1881,.1183,-2.0752;-3.2405,-.6771,-1.5031;-2.4462,.6435,-1.705;-1.0073,1.4997,-1.1574;-.9634,2.3755,-.7113;-.5349,.8837,-.5628;-5.1291,1.7141,-1.0342;-4.4742,1.1234,-1.4724;-4.9159,2.5947,-1.3591;.2874,1.2273,-3.5052;-.1854,.4019,-3.771;-.1493,1.451,-2.6476;.2561,-2.0961,-1.7054;-.2422,-2.8344,-1.2834;.338,-1.4223,-1.0037; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4654 GEPOL Volume 2696.8599 GEPOL Surface-area 1951.8176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.489,-.567,1.7942;.269,-1.9583,1.9308;-.6016,.0744,2.4539;1.6626,-.2385,2.5152;.5626,-.1979,.4151;1.372,.3129,.1731;2.6918,-.3979,-2.826;-3.7486,-.0259,1.7905;-2.0776,-3.3103,-.4191;1.9985,3.2793,1.6775;2.6097,.6379,-2.8355;1.6288,.8791,-3.1456;2.6859,1.2374,-.3552;3.4436,.8437,.145;2.6858,.9354,-1.8636;2.4948,2.1409,.0178;-1.3096,-3.9234,-.4479;-.9401,-3.8864,.4411;-3.3583,-.912,1.9544;-2.4364,-.7229,2.1673;2.035,3.5624,.7414;1.0977,3.7041,.5081;-.7095,3.7898,.2415;-1.1984,3.4994,1.0543;-1.1368,4.6006,-.0523;-4.2939,1.6087,1.4889;-5.0524,1.8217,2.0418;-4.6122,1.6829,.5514;4.1856,-2.3797,-.4356;3.4807,-2.9037,.0164;4.9374,-2.9758,-.5183;4.5998,-.0802,.9866;4.1327,-.2309,1.8147;4.5148,-.9308,.5044;-3.3331,-2.0874,-.4151;-4.1975,-2.4978,-.5242;-3.3536,-1.6659,.4856;-1.9842,2.8093,2.3597;-1.4409,2.0327,2.5356;-2.8254,2.439,2.0184;1.763,2.5967,3.339;.8251,2.7537,3.4875;1.8119,1.6533,3.1404;-1.1645,-1.0502,-3.8279;-1.9512,-.6869,-3.3878;-.6791,-1.485,-3.0956;2.7607,-1.8775,-2.7333;3.3544,-2.0706,-1.9754;1.8642,-2.1008,-2.3968;2.161,-3.7856,.655;1.5788,-3.1765,1.129;1.6672,-4.0032,-.1425;-3.1869,.1186,-2.0717;-3.239,-.6769,-1.4995;-2.4447,.644,-1.7025;-1.0042,1.502,-1.1586;-.961,2.3777,-.712;-.5331,.8857,-.5638;-5.129,1.7142,-1.0335;-4.4736,1.1232,-1.4707;-4.9151,2.5947,-1.3581;.2899,1.2271,-3.5069;-.1824,.4011,-3.7716;-.1464,1.4516,-2.6493;.2542,-2.097,-1.708;-.2441,-2.8361,-1.2876;.3357,-1.4247,-1.0047; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3415.1207772571 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 1.849e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.121 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.489,-.567,1.7942;.269,-1.9583,1.9308;-.6016,.0744,2.4539;1.6626,-.2385,2.5152;.5626,-.1979,.4151;1.372,.3129,.1731;2.6918,-.3979,-2.826;-3.7486,-.0259,1.7905;-2.0776,-3.3103,-.4191;1.9985,3.2793,1.6775;2.6097,.6379,-2.8355;1.6288,.8791,-3.1456;2.6859,1.2374,-.3552;3.4436,.8437,.145;2.6858,.9354,-1.8636;2.4948,2.1409,.0178;-1.3096,-3.9234,-.4479;-.9401,-3.8864,.4411;-3.3583,-.912,1.9544;-2.4364,-.7229,2.1673;2.035,3.5624,.7414;1.0977,3.7041,.5081;-.7095,3.7898,.2415;-1.1984,3.4994,1.0543;-1.1368,4.6006,-.0523;-4.2939,1.6087,1.4889;-5.0524,1.8217,2.0418;-4.6122,1.6829,.5514;4.1856,-2.3797,-.4356;3.4807,-2.9037,.0164;4.9374,-2.9758,-.5183;4.5998,-.0802,.9866;4.1327,-.2309,1.8147;4.5148,-.9308,.5044;-3.3331,-2.0874,-.4151;-4.1975,-2.4978,-.5242;-3.3536,-1.6659,.4856;-1.9842,2.8093,2.3597;-1.4409,2.0327,2.5356;-2.8254,2.439,2.0184;1.763,2.5967,3.339;.8251,2.7537,3.4875;1.8119,1.6533,3.1404;-1.1645,-1.0502,-3.8279;-1.9512,-.6869,-3.3878;-.6791,-1.485,-3.0956;2.7607,-1.8775,-2.7333;3.3544,-2.0706,-1.9754;1.8642,-2.1008,-2.3968;2.161,-3.7856,.655;1.5788,-3.1765,1.129;1.6672,-4.0032,-.1425;-3.1869,.1186,-2.0717;-3.239,-.6769,-1.4995;-2.4447,.644,-1.7025;-1.0042,1.502,-1.1586;-.961,2.3777,-.712;-.5331,.8857,-.5638;-5.129,1.7142,-1.0335;-4.4736,1.1232,-1.4707;-4.9151,2.5947,-1.3581;.2899,1.2271,-3.5069;-.1824,.4011,-3.7716;-.1464,1.4516,-2.6493;.2542,-2.097,-1.708;-.2441,-2.8361,-1.2876;.3357,-1.4247,-1.0047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4655 GEPOL Volume 2697.7242 GEPOL Surface-area 1953.6796 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11849800 3415.12077726 -5341.23927526 -9474.86182957 4133.62255431 -0.14272779 -3840.02735448 1913.90885648 2.00637943 121.000154384722 121.000154384722 242.000308769444 -124.383732270218 -10.914405417265 -135.298137687483 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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40 42 43 44 43 45 43 62 44 52 45 64 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 54 55 55 56 55 57 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.034968002 -1925.912586162666 -7.95852 5.49631 -2.46221 6.53312 -6.23959 0.29353 -18.38144 19.96261 1.58117 2.94088 7.47511 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.489,-.567,1.7942;.269,-1.9583,1.9308;-.6016,.0744,2.4539;1.6626,-.2385,2.5152;.5626,-.1979,.4151;1.372,.3129,.1731;2.6918,-.3979,-2.826;-3.7486,-.0259,1.7905;-2.0776,-3.3103,-.4191;1.9985,3.2793,1.6775;2.6097,.6379,-2.8355;1.6288,.8791,-3.1456;2.6859,1.2374,-.3552;3.4436,.8437,.145;2.6858,.9354,-1.8636;2.4948,2.1409,.0178;-1.3096,-3.9234,-.4479;-.9401,-3.8864,.4411;-3.3583,-.912,1.9544;-2.4364,-.7229,2.1673;2.035,3.5624,.7414;1.0977,3.7041,.5081;-.7095,3.7898,.2415;-1.1984,3.4994,1.0543;-1.1368,4.6006,-.0523;-4.2939,1.6087,1.4889;-5.0524,1.8217,2.0418;-4.6122,1.6829,.5514;4.1856,-2.3797,-.4356;3.4807,-2.9037,.0164;4.9374,-2.9758,-.5183;4.5998,-.0802,.9866;4.1327,-.2309,1.8147;4.5148,-.9308,.5044;-3.3331,-2.0874,-.4151;-4.1975,-2.4978,-.5242;-3.3536,-1.6659,.4856;-1.9842,2.8093,2.3597;-1.4409,2.0327,2.5356;-2.8254,2.439,2.0184;1.763,2.5967,3.339;.8251,2.7537,3.4875;1.8119,1.6533,3.1404;-1.1645,-1.0502,-3.8279;-1.9512,-.6869,-3.3878;-.6791,-1.485,-3.0956;2.7607,-1.8775,-2.7333;3.3544,-2.0706,-1.9754;1.8642,-2.1008,-2.3968;2.161,-3.7856,.655;1.5788,-3.1765,1.129;1.6672,-4.0032,-.1425;-3.1869,.1186,-2.0717;-3.239,-.6769,-1.4995;-2.4447,.644,-1.7025;-1.0042,1.502,-1.1586;-.961,2.3777,-.712;-.5331,.8857,-.5638;-5.129,1.7142,-1.0335;-4.4736,1.1232,-1.4707;-4.9151,2.5947,-1.3581;.2899,1.2271,-3.5069;-.1824,.4011,-3.7716;-.1464,1.4516,-2.6493;.2542,-2.097,-1.708;-.2441,-2.8361,-1.2876;.3357,-1.4247,-1.0047; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3415.1207772571 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 1.849e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.117 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" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.489,-.567,1.7942;.269,-1.9583,1.9308;-.6016,.0744,2.4539;1.6626,-.2385,2.5152;.5626,-.1979,.4151;1.372,.3129,.1731;2.6918,-.3979,-2.826;-3.7486,-.0259,1.7905;-2.0776,-3.3103,-.4191;1.9985,3.2793,1.6775;2.6097,.6379,-2.8355;1.6288,.8791,-3.1456;2.6859,1.2374,-.3552;3.4436,.8437,.145;2.6858,.9354,-1.8636;2.4948,2.1409,.0178;-1.3096,-3.9234,-.4479;-.9401,-3.8864,.4411;-3.3583,-.912,1.9544;-2.4364,-.7229,2.1673;2.035,3.5624,.7414;1.0977,3.7041,.5081;-.7095,3.7898,.2415;-1.1984,3.4994,1.0543;-1.1368,4.6006,-.0523;-4.2939,1.6087,1.4889;-5.0524,1.8217,2.0418;-4.6122,1.6829,.5514;4.1856,-2.3797,-.4356;3.4807,-2.9037,.0164;4.9374,-2.9758,-.5183;4.5998,-.0802,.9866;4.1327,-.2309,1.8147;4.5148,-.9308,.5044;-3.3331,-2.0874,-.4151;-4.1975,-2.4978,-.5242;-3.3536,-1.6659,.4856;-1.9842,2.8093,2.3597;-1.4409,2.0327,2.5356;-2.8254,2.439,2.0184;1.763,2.5967,3.339;.8251,2.7537,3.4875;1.8119,1.6533,3.1404;-1.1645,-1.0502,-3.8279;-1.9512,-.6869,-3.3878;-.6791,-1.485,-3.0956;2.7607,-1.8775,-2.7333;3.3544,-2.0706,-1.9754;1.8642,-2.1008,-2.3968;2.161,-3.7856,.655;1.5788,-3.1765,1.129;1.6672,-4.0032,-.1425;-3.1869,.1186,-2.0717;-3.239,-.6769,-1.4995;-2.4447,.644,-1.7025;-1.0042,1.502,-1.1586;-.961,2.3777,-.712;-.5331,.8857,-.5638;-5.129,1.7142,-1.0335;-4.4736,1.1232,-1.4707;-4.9151,2.5947,-1.3581;.2899,1.2271,-3.5069;-.1824,.4011,-3.7716;-.1464,1.4516,-2.6493;.2542,-2.097,-1.708;-.2441,-2.8361,-1.2876;.3357,-1.4247,-1.0047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4655 GEPOL Volume 2697.7242 GEPOL Surface-area 1953.6796 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11851676 3415.12077726 -5341.23929402 -9474.86288397 4133.62358996 -0.14272763 -3840.02837857 1913.90986181 2.00637891 121.000154388684 121.000154388684 242.000308777368 -124.383761393118 -10.914405941319 -135.298167334437 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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