Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1743,-.2939,-1.3637;1.4249,-1.7857,.9536;1.938,-.5168,-1.8497;-3.0747,-2.9885,-.9829;-2.6126,-3.8194,-1.1237;.9522,.7302,2.6732;.9624,.5319,3.6149;-2.7674,-2.6717,-.1002;1.901,.838,2.4081;.5088,-1.4893,1.1119;.605,-.7167,1.7081;2.9142,-.5136,-1.8745;3.1408,.3864,-1.5848;3.4917,.8452,1.8173;3.5483,-.0716,1.4968;3.4291,1.3711,.9953;-3.7946,.9485,-1.6107;-4.6031,.425,-1.63;-3.4898,.8833,-.6807;3.2396,-1.7183,.552;3.1876,-1.351,-.3606;3.841,-2.4674,.5016;-2.9197,.6463,.9828;-3.6308,.8998,1.5803;-2.1788,1.2831,1.1728;-2.0832,-1.0074,-2.5912;-2.671,-.27,-2.3272;-2.4171,-1.764,-2.061;-.9487,2.3584,1.459;-.3017,1.8479,1.9819;-.5121,2.4536,.5895;-2.2401,-2.0178,1.3953;-1.2709,-2.0059,1.3237;-2.4927,-1.0769,1.3002;3.1646,2.0699,-.6416;3.6286,2.8522,-.9545;2.207,2.2624,-.7496;.466,2.3048,-.9171;.296,1.3486,-1.1242;-.6544,-.5885,-1.8218;.1681,2.7961,-1.6898;.1893,-.7294,-.4855; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.2748226655 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 3.024e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1743,-.2939,-1.3637;1.4249,-1.7857,.9536;1.938,-.5168,-1.8497;-3.0747,-2.9885,-.9829;-2.6126,-3.8194,-1.1237;.9522,.7302,2.6732;.9624,.5319,3.6149;-2.7674,-2.6717,-.1002;1.901,.838,2.4081;.5088,-1.4893,1.1119;.605,-.7167,1.7081;2.9142,-.5136,-1.8745;3.1408,.3864,-1.5848;3.4917,.8452,1.8173;3.5483,-.0716,1.4968;3.4291,1.3711,.9953;-3.7946,.9485,-1.6107;-4.6031,.425,-1.63;-3.4898,.8833,-.6807;3.2396,-1.7183,.552;3.1876,-1.351,-.3606;3.841,-2.4674,.5016;-2.9197,.6463,.9828;-3.6308,.8998,1.5803;-2.1788,1.2831,1.1728;-2.0832,-1.0074,-2.5912;-2.671,-.27,-2.3272;-2.4171,-1.764,-2.061;-.9487,2.3584,1.459;-.3017,1.8479,1.9819;-.5121,2.4536,.5895;-2.2401,-2.0178,1.3953;-1.2709,-2.0059,1.3237;-2.4927,-1.0769,1.3002;3.1646,2.0699,-.6416;3.6286,2.8522,-.9545;2.207,2.2624,-.7496;.466,2.3048,-.9171;.296,1.3486,-1.1242;-.6544,-.5885,-1.8218;.1681,2.7961,-1.6898;.1893,-.7294,-.4855; 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 2990 GEPOL Volume 1598.2831 GEPOL Surface-area 1233.9334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05210505 1283.27482267 -2351.32692772 -4032.16206148 1680.83513377 -0.09337009 -2129.33727949 1061.28517443 2.00637617 70.000119520801 70.000119520801 140.000239041602 -70.154406558297 -6.266037793668 -76.420444351965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9935 24.1593 24.4371 24.5625 24.7865 25.0799 25.2958 25.4125 25.6301 25.8174 26.1245 26.3146 26.3795 26.7475 26.8240 27.1279 27.3277 27.7084 27.8236 28.0215 28.2248 28.3012 28.5169 28.6514 29.2366 29.4769 29.6906 29.8633 30.1316 30.5145 30.6811 30.7593 31.0070 31.2223 31.5479 31.7284 32.0327 32.1847 32.3405 32.5874 32.7102 32.9655 33.2293 33.4056 33.5958 33.7427 33.8460 34.0287 34.1284 34.6689 34.9655 35.6854 36.4504 37.4657 37.9880 38.2901 38.9486 39.1916 39.9475 40.2469 41.2453 46.1483 47.1237 47.4703 48.0068 48.0936 48.1422 48.2225 48.3107 48.3339 48.3696 48.3941 48.4398 48.4606 48.4701 48.4868 48.5200 48.5539 48.5727 48.6207 48.6417 48.7299 48.7661 48.8306 48.8477 48.9022 48.9138 48.9479 48.9694 48.9970 49.0284 49.1297 49.2184 49.2347 49.3581 49.5380 49.7555 50.3649 50.5696 51.3237 51.5267 51.8366 52.2317 52.8557 53.0242 53.2933 53.5311 53.6629 53.9272 54.0794 54.2927 54.5120 54.7010 54.8943 55.2809 55.5724 56.3364 67.8462 68.1706 68.6144 69.0253 69.1438 69.4283 69.7073 69.7722 70.0191 70.2126 70.4136 70.4194 70.8682 72.4883 73.8306 74.0799 74.2633 74.3246 74.7474 74.8643 75.0963 75.1495 75.4707 75.5395 75.5964 76.0379 76.4096 76.6181 686.5170 688.4324 689.6572 690.6248 691.8862 692.8501 693.9420 694.8013 695.1283 695.5254 696.0169 696.1833 696.5239 697.4789 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.946872 0.461739 0.455070 -0.922053 0.455802 -0.898437 0.469804 0.458305 0.470747 -0.930872 0.461909 -0.933498 0.449812 -0.936135 0.450948 0.458112 -0.914498 0.456426 0.460535 -0.901121 0.461413 0.467499 -0.899921 0.467528 0.473031 -0.953004 0.447235 0.448612 -0.943338 0.458584 0.457763 -0.943458 0.457536 0.455718 -0.897069 0.469372 0.471515 -0.898927 0.478382 0.465888 0.470329 0.459589 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9469 0.5383 0.5449 8.9221 0.5442 8.8984 0.5302 0.5417 0.5293 8.9309 0.5381 8.9335 0.5502 8.9361 0.5491 0.5419 8.9145 0.5436 0.5395 8.9011 0.5386 0.5325 8.8999 0.5325 0.5270 8.9530 0.5528 0.5514 8.9433 0.5414 0.5422 8.9435 0.5425 0.5443 8.8971 0.5306 0.5285 8.8989 0.5216 0.5341 0.5297 0.5404 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9469 0.4617 0.4551 -0.9221 0.4558 -0.8984 0.4698 0.4583 0.4707 -0.9309 0.4619 -0.9335 0.4498 -0.9361 0.4509 0.4581 -0.9145 0.4564 0.4605 -0.9011 0.4614 0.4675 -0.8999 0.4675 0.4730 -0.9530 0.4472 0.4486 -0.9433 0.4586 0.4578 -0.9435 0.4575 0.4557 -0.8971 0.4694 0.4715 -0.8989 0.4784 0.4659 0.4703 0.4596 1.6368 0.8087 0.8151 1.6133 0.7765 1.6903 0.7639 0.8184 0.8053 1.6501 0.8100 1.6110 0.8171 1.6117 0.8166 0.8134 1.6238 0.7760 0.8123 1.6749 0.8134 0.7671 1.6909 0.7648 0.8039 1.5905 0.8262 0.8274 1.6083 0.8107 0.8129 1.6012 0.8097 0.8145 1.6856 0.7652 0.7992 1.6948 0.7943 0.8155 0.7639 0.8131 1.6368 0.8087 0.8151 1.6133 0.7765 1.6903 0.7639 0.8184 0.8053 1.6501 0.8100 1.6110 0.8171 1.6117 0.8166 0.8134 1.6238 0.7760 0.8123 1.6749 0.8134 0.7671 1.6909 0.7648 0.8039 1.5905 0.8262 0.8274 1.6083 0.8107 0.8129 1.6012 0.8097 0.8145 1.6856 0.7652 0.7992 1.6948 0.7943 0.8155 0.7639 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1237 0.1723 0.6231 0.6586 0.6823 0.1223 0.6917 0.7776 0.6495 0.1556 0.7623 0.6235 0.1434 0.1211 0.1679 0.1785 0.6631 0.1044 0.1480 0.7089 0.1669 0.1086 0.7057 0.6835 0.1104 0.1308 0.7767 0.6714 0.1469 0.1393 0.6428 0.7648 0.7639 0.6132 0.1316 0.1883 0.6807 0.6711 0.1892 0.6898 0.6837 0.1302 0.7038 0.6838 0.7630 0.6485 0.1468 0.6156 0.7622 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 27 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 32 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018456749 -1067.935504221773 0.96885 0.35316 1.32201 0.49549 0.43884 0.93433 0.88560 0.27208 1.15768 1.99021 5.05870 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.5319,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.515,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.8791,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5015;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0575;-.9466,2.3568,1.4599;-.3,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0685,-.644;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.347,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.8109581001 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 3.017e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.5319,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.515,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.8791,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5015;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0575;-.9466,2.3568,1.4599;-.3,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0685,-.644;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.347,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; 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 2996 GEPOL Volume 1597.7768 GEPOL Surface-area 1233.1937 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05228526 1283.81095810 -2351.86324336 -4033.24201053 1681.37876717 -0.09331041 -2129.34099385 1061.28870859 2.00637298 70.000119967939 70.000119967939 140.000239935878 -70.155157755369 -6.266366674850 -76.421524430219 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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70.0403 70.2276 70.4229 70.4335 70.8861 72.5298 73.8388 74.1012 74.3037 74.3559 74.7779 74.8834 75.1113 75.1676 75.4927 75.5484 75.6159 76.0553 76.4372 76.6586 686.5244 688.4434 689.6737 690.6415 691.9064 692.8632 693.9731 694.8311 695.1452 695.5441 696.0319 696.1992 696.5356 697.5023 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.947214 0.461837 0.455192 -0.921896 0.455756 -0.898602 0.469810 0.458322 0.470897 -0.930974 0.461979 -0.933623 0.450018 -0.936264 0.451022 0.458135 -0.914689 0.456376 0.460705 -0.901427 0.461658 0.467457 -0.899866 0.467621 0.473107 -0.953174 0.447642 0.448357 -0.943588 0.458653 0.457730 -0.943558 0.457529 0.455753 -0.897089 0.469405 0.471577 -0.899118 0.478485 0.466034 0.470277 0.459745 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9472 0.5382 0.5448 8.9219 0.5442 8.8986 0.5302 0.5417 0.5291 8.9310 0.5380 8.9336 0.5500 8.9363 0.5490 0.5419 8.9147 0.5436 0.5393 8.9014 0.5383 0.5325 8.8999 0.5324 0.5269 8.9532 0.5524 0.5516 8.9436 0.5413 0.5423 8.9436 0.5425 0.5442 8.8971 0.5306 0.5284 8.8991 0.5215 0.5340 0.5297 0.5403 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9472 0.4618 0.4552 -0.9219 0.4558 -0.8986 0.4698 0.4583 0.4709 -0.9310 0.4620 -0.9336 0.4500 -0.9363 0.4510 0.4581 -0.9147 0.4564 0.4607 -0.9014 0.4617 0.4675 -0.8999 0.4676 0.4731 -0.9532 0.4476 0.4484 -0.9436 0.4587 0.4577 -0.9436 0.4575 0.4558 -0.8971 0.4694 0.4716 -0.8991 0.4785 0.4660 0.4703 0.4597 1.6366 0.8087 0.8150 1.6137 0.7765 1.6903 0.7639 0.8184 0.8051 1.6502 0.8099 1.6112 0.8169 1.6117 0.8167 0.8133 1.6236 0.7760 0.8122 1.6748 0.8131 0.7671 1.6910 0.7647 0.8038 1.5904 0.8259 0.8277 1.6079 0.8106 0.8129 1.6011 0.8097 0.8144 1.6857 0.7652 0.7992 1.6945 0.7942 0.8153 0.7639 0.8130 1.6366 0.8087 0.8150 1.6137 0.7765 1.6903 0.7639 0.8184 0.8051 1.6502 0.8099 1.6112 0.8169 1.6117 0.8167 0.8133 1.6236 0.7760 0.8122 1.6748 0.8131 0.7671 1.6910 0.7647 0.8038 1.5904 0.8259 0.8277 1.6079 0.8106 0.8129 1.6011 0.8097 0.8144 1.6857 0.7652 0.7992 1.6945 0.7942 0.8153 0.7639 0.8130 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1240 0.1727 0.6225 0.6580 0.6820 0.1226 0.6913 0.7776 0.6497 0.1558 0.7622 0.6229 0.1435 0.1214 0.1678 0.1789 0.6629 0.1045 0.1484 0.7085 0.1677 0.1088 0.7053 0.6834 0.1108 0.1309 0.7768 0.6707 0.1472 0.1399 0.6418 0.7648 0.7638 0.6131 0.1315 0.1883 0.6800 0.6712 0.1896 0.6895 0.6836 0.1303 0.7037 0.6839 0.7629 0.6483 0.1470 0.6150 0.7622 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 27 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 32 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018473177 -1067.935522356299 0.97026 0.35236 1.32262 0.52670 0.43927 0.96597 0.87390 0.27105 1.14495 1.99833 5.07935 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.5319,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.515,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.8791,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5015;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0575;-.9466,2.3568,1.4599;-.3,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0685,-.644;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.347,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.8109581001 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 3.017e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.5319,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.515,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.8791,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5015;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0575;-.9466,2.3568,1.4599;-.3,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0685,-.644;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.347,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; 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 2996 GEPOL Volume 1597.7768 GEPOL Surface-area 1233.1937 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05228320 1283.81095810 -2351.86324130 -4033.24188072 1681.37863942 -0.09331061 -2129.34092524 1061.28864205 2.00637305 70.000119965174 70.000119965174 140.000239930347 -70.155155538693 -6.266366552532 -76.421522091225 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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