Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4967,1.0693,2.5599;-.5731,4.8454,.1436;.5159,3.052,-.998;.8405,-2.8442,-2.4566;1.0543,-3.4606,-3.1636;1.4918,.3463,-.0626;1.3915,1.1492,-.6261;.6065,-1.9921,-2.8968;1.6019,.6663,.8575;-.5826,3.8745,.0463;-.6053,3.504,.9695;1.0535,2.5164,-1.6221;.3872,2.1225,-2.1953;-2.8464,2.5992,-.9013;-2.9783,2.0215,-.1317;-2.0888,3.1519,-.6275;1.5638,-3.1389,1.5492;2.1018,-3.8572,1.8979;2.0807,-2.752,.7963;-.7363,2.7252,2.4244;-1.4218,2.0583,2.2102;.0829,2.2049,2.533;-.6475,-3.432,-.1552;.0823,-3.5034,.4869;-.191,-3.3459,-1.0144;2.7557,-2.0198,-.5698;2.1839,-2.3811,-1.2738;2.4131,-1.1109,-.4422;-1.9344,.2905,-2.2363;-2.1879,1.1829,-1.9397;-1.6489,-.1552,-1.409;.5049,-1.3053,3.298;-.4161,-1.2096,2.9586;.9131,-1.9605,2.6803;-.9945,-.7456,.0836;-.9218,-1.7292,.0596;-.0745,-.3931,.0511;.262,-.4714,-3.6101;.9943,.0822,-3.3142;-.5245,-.0997,-3.1439;-2.5652,.901,1.5131;-3.2076,.4229,2.0553;1.1898,.1906,2.9041;-2.0129,.2161,1.0638;2.3081,1.2755,3.0409; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.6937539340 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 3.062e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4967,1.0693,2.5599;-.5731,4.8454,.1436;.5159,3.052,-.998;.8405,-2.8442,-2.4566;1.0543,-3.4606,-3.1636;1.4918,.3463,-.0626;1.3915,1.1492,-.6261;.6065,-1.9921,-2.8968;1.6019,.6663,.8575;-.5826,3.8745,.0463;-.6053,3.504,.9695;1.0535,2.5164,-1.6221;.3872,2.1225,-2.1953;-2.8464,2.5992,-.9013;-2.9783,2.0215,-.1317;-2.0888,3.1519,-.6275;1.5638,-3.1389,1.5492;2.1018,-3.8572,1.8979;2.0807,-2.752,.7963;-.7363,2.7252,2.4244;-1.4218,2.0583,2.2102;.0829,2.2049,2.533;-.6475,-3.432,-.1552;.0823,-3.5034,.4869;-.191,-3.3459,-1.0144;2.7557,-2.0198,-.5698;2.1839,-2.3811,-1.2738;2.4131,-1.1109,-.4422;-1.9344,.2905,-2.2363;-2.1879,1.1829,-1.9397;-1.6489,-.1552,-1.409;.5049,-1.3053,3.298;-.4161,-1.2096,2.9586;.9131,-1.9605,2.6803;-.9945,-.7456,.0836;-.9218,-1.7292,.0596;-.0745,-.3931,.0511;.262,-.4714,-3.6101;.9943,.0822,-3.3142;-.5245,-.0997,-3.1439;-2.5652,.901,1.5131;-3.2076,.4229,2.0553;1.1898,.1906,2.9041;-2.0129,.2161,1.0638;2.3081,1.2755,3.0409; 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 3224 GEPOL Volume 1715.9114 GEPOL Surface-area 1323.9303 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34175977 1465.69375393 -2610.03551370 -4500.44246172 1890.40694802 -0.10412568 -2281.32685814 1136.98509837 2.00647032 74.999821689467 74.999821689467 149.999643378934 -75.151365991598 -6.713382801513 -81.864748793111 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.5219 4.1524 4.3902 4.5260 5.1981 5.4663 5.6414 6.2232 6.4031 6.6022 6.8294 7.2509 7.6711 8.0879 8.4269 8.5319 8.7971 8.9300 9.2367 9.3813 9.5875 9.6954 9.7645 9.8046 9.9914 10.1120 10.1930 10.3285 22.0179 22.0780 22.3093 22.4691 22.6105 22.9260 23.1452 23.3716 23.4209 23.4994 23.8991 24.1623 24.2590 24.5965 24.7624 25.1415 25.1553 25.4526 25.5101 25.5610 26.0079 26.1137 26.2844 26.5203 26.6442 26.7889 27.1342 27.2893 27.5574 27.8779 28.0019 28.1782 28.2428 28.4180 28.8876 29.1954 29.2094 29.5132 29.6704 29.8922 30.2170 30.2349 30.7491 31.0857 31.1418 31.4660 31.5607 31.8020 32.0402 32.2905 32.3284 32.4945 32.7453 33.0818 33.2150 33.2585 33.5434 33.6294 33.9978 34.1496 34.2605 34.5777 34.9145 35.4732 35.8338 36.2559 36.7571 37.5886 38.1086 38.2618 38.7283 39.4892 39.8928 40.1384 40.7809 46.4265 47.1433 47.7054 47.9840 48.0555 48.1170 48.2108 48.2357 48.3024 48.3567 48.4174 48.4301 48.4713 48.5128 48.5303 48.5391 48.5670 48.5869 48.6007 48.6414 48.6599 48.7225 48.7806 48.7925 48.8228 48.8422 48.8774 48.9215 48.9920 48.9991 49.0675 49.1011 49.1375 49.1898 49.2727 49.2907 49.4715 49.5884 49.9798 50.3979 50.7137 50.9066 51.2248 51.5315 52.1858 52.7004 52.9371 53.1743 53.4514 53.5770 53.9469 54.2024 54.2856 54.8327 55.0463 55.0993 55.5106 55.6532 56.0724 56.4946 67.5850 68.1673 68.4526 68.6738 69.0408 69.1931 69.3973 69.5617 69.6433 69.9112 70.5538 70.6815 70.8857 71.9079 73.0299 73.8177 74.1848 74.2733 74.5357 74.7266 74.8436 75.1026 75.1548 75.2098 75.4539 75.7849 75.8129 75.9527 76.2384 76.4773 687.1529 687.8988 689.1465 690.7218 691.5951 692.6336 693.1747 694.4906 694.6868 695.2550 695.8221 696.4349 696.5258 697.2505 697.7472 -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 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.896740 0.470090 0.467280 -0.900854 0.467304 -0.939984 0.465267 0.468924 0.466706 -0.902853 0.472423 -0.915580 0.452829 -0.938306 0.441499 0.452571 -0.901258 0.469181 0.467942 -0.948366 0.456339 0.457497 -0.936513 0.451797 0.454404 -0.945344 0.452305 0.459446 -0.956800 0.445727 0.455314 -0.909672 0.455396 0.466551 -0.942467 0.461720 0.463993 -0.918541 0.460662 0.463955 -0.903109 0.467162 0.473814 0.477099 0.471186 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8967 0.5299 0.5327 8.9009 0.5327 8.9400 0.5347 0.5311 0.5333 8.9029 0.5276 8.9156 0.5472 8.9383 0.5585 0.5474 8.9013 0.5308 0.5321 8.9484 0.5437 0.5425 8.9365 0.5482 0.5456 8.9453 0.5477 0.5406 8.9568 0.5543 0.5447 8.9097 0.5446 0.5334 8.9425 0.5383 0.5360 8.9185 0.5393 0.5360 8.9031 0.5328 0.5262 0.5229 0.5288 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 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1.5811 0.8287 0.8180 1.6381 0.7826 0.8058 1.6450 0.8187 0.8117 1.6266 0.7747 0.8127 1.6747 0.7674 0.7985 0.7930 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1448 0.1263 0.6253 0.7608 0.7615 0.1427 0.6621 0.7646 0.6359 0.1182 0.1240 0.6409 0.6555 0.1317 0.1613 0.1678 0.1673 0.6102 0.1305 0.1893 0.7642 0.7283 0.6898 0.1339 0.7628 0.6203 0.1209 0.1398 0.1839 0.6765 0.6866 0.1387 0.6962 0.6949 0.1767 0.6927 0.6798 0.6946 0.6657 0.1603 0.1478 0.7693 0.6644 0.1706 0.6394 0.6413 0.1436 0.7685 0.6498 0.7647 0.6419 0 8 0 21 0 42 0 44 1 9 2 9 2 11 3 4 3 7 3 24 3 26 5 6 5 8 5 27 5 36 6 11 7 37 9 10 9 15 10 19 11 12 13 14 13 15 13 29 16 17 16 18 16 23 16 33 18 25 19 20 19 21 20 40 22 23 22 24 22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021082532 -1144.217771625795 1.44075 0.39469 1.83544 -0.44517 -0.04552 -0.49069 1.50764 0.42809 1.93573 2.71231 6.89415 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4963,1.0678,2.5605;-.5668,4.8384,.1566;.5062,3.0699,-1.0128;.8414,-2.8429,-2.4562;1.0552,-3.4587,-3.1636;1.4916,.3421,-.0589;1.3866,1.1376,-.6318;.6035,-1.9919,-2.8976;1.6029,.6714,.8581;-.5849,3.88,.0526;-.5971,3.4984,.9719;1.0429,2.5095,-1.6167;.3843,2.1211,-2.2032;-2.8521,2.5971,-.8999;-2.9798,2.0309,-.1233;-2.0735,3.1346,-.6521;1.5613,-3.1351,1.5482;2.0988,-3.8536,1.8965;2.0829,-2.7378,.8035;-.7353,2.7272,2.4325;-1.4224,2.065,2.2099;.0828,2.2036,2.5333;-.6495,-3.4341,-.1567;.0798,-3.5022,.4866;-.1934,-3.3361,-1.0139;2.7592,-2.0243,-.5719;2.1844,-2.3768,-1.2779;2.4158,-1.1179,-.429;-1.9337,.2854,-2.2353;-2.1819,1.1814,-1.9398;-1.6444,-.1551,-1.4065;.4998,-1.3045,3.2864;-.3971,-1.2076,2.9389;.9144,-1.9643,2.6863;-.9956,-.7489,.0964;-.9206,-1.7315,.0603;-.0775,-.3934,.0482;.266,-.4683,-3.6104;.9936,.085,-3.3083;-.527,-.1031,-3.1518;-2.5685,.9011,1.5108;-3.2013,.4234,2.0565;1.1766,.1952,2.9042;-2.0136,.2167,1.0704;2.306,1.2665,3.0422; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.1109425327 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 3.067e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4963,1.0678,2.5605;-.5668,4.8384,.1566;.5062,3.0699,-1.0128;.8414,-2.8429,-2.4562;1.0552,-3.4587,-3.1636;1.4916,.3421,-.0589;1.3866,1.1376,-.6318;.6035,-1.9919,-2.8976;1.6029,.6714,.8581;-.5849,3.88,.0526;-.5971,3.4984,.9719;1.0429,2.5095,-1.6167;.3843,2.1211,-2.2032;-2.8521,2.5971,-.8999;-2.9798,2.0309,-.1233;-2.0735,3.1346,-.6521;1.5613,-3.1351,1.5482;2.0988,-3.8536,1.8965;2.0829,-2.7378,.8035;-.7353,2.7272,2.4325;-1.4224,2.065,2.2099;.0828,2.2036,2.5333;-.6495,-3.4341,-.1567;.0798,-3.5022,.4866;-.1934,-3.3361,-1.0139;2.7592,-2.0243,-.5719;2.1844,-2.3768,-1.2779;2.4158,-1.1179,-.429;-1.9337,.2854,-2.2353;-2.1819,1.1814,-1.9398;-1.6444,-.1551,-1.4065;.4998,-1.3045,3.2864;-.3971,-1.2076,2.9389;.9144,-1.9643,2.6863;-.9956,-.7489,.0964;-.9206,-1.7315,.0603;-.0775,-.3934,.0482;.266,-.4683,-3.6104;.9936,.085,-3.3083;-.527,-.1031,-3.1518;-2.5685,.9011,1.5108;-3.2013,.4234,2.0565;1.1766,.1952,2.9042;-2.0136,.2167,1.0704;2.306,1.2665,3.0422; 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 3231 GEPOL Volume 1714.8190 GEPOL Surface-area 1323.4091 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34256975 1466.11094253 -2610.45351228 -4501.17209337 1890.71858109 -0.10379589 -2281.41160209 1137.06903234 2.00639674 74.999826132879 74.999826132879 149.999652265759 -75.162630654179 -6.714103391046 -81.876734045225 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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22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021101322 -1144.218766301468 1.49796 0.38862 1.88658 -0.41195 -0.04084 -0.45278 1.45614 0.42001 1.87615 2.69891 6.86010 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4949,1.0679,2.5612;-.5589,4.8374,.1582;.5041,3.0596,-1.0069;.843,-2.8392,-2.4553;1.0564,-3.4565,-3.1616;1.4909,.343,-.0592;1.3798,1.1382,-.6314;.6062,-1.9893,-2.8995;1.6035,.6713,.8582;-.5798,3.8819,.056;-.6008,3.5,.9747;1.0338,2.5071,-1.6227;.374,2.1197,-2.208;-2.8448,2.5928,-.9058;-2.9839,2.0327,-.1273;-2.0741,3.1351,-.6499;1.5619,-3.1329,1.5496;2.0945,-3.8539,1.8998;2.0801,-2.7489,.7959;-.733,2.7284,2.437;-1.4211,2.0679,2.2143;.084,2.2033,2.5369;-.6492,-3.4322,-.158;.0793,-3.501,.4864;-.1925,-3.3348,-1.0146;2.7609,-2.0223,-.5707;2.1876,-2.3765,-1.2773;2.4158,-1.1166,-.4297;-1.9314,.2781,-2.2357;-2.1834,1.1741,-1.9419;-1.6437,-.158,-1.4045;.4945,-1.3035,3.2777;-.3936,-1.2035,2.9232;.9171,-1.9592,2.6822;-.9952,-.7494,.1058;-.9186,-1.7314,.0662;-.0779,-.392,.0597;.269,-.4651,-3.6124;.9979,.0841,-3.3078;-.5229,-.1041,-3.1503;-2.5726,.9053,1.5105;-3.1991,.4271,2.0611;1.1779,.1916,2.8954;-2.0189,.2207,1.0713;2.3047,1.2638,3.0425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.5339035100 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 3.057e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4949,1.0679,2.5612;-.5589,4.8374,.1582;.5041,3.0596,-1.0069;.843,-2.8392,-2.4553;1.0564,-3.4565,-3.1616;1.4909,.343,-.0592;1.3798,1.1382,-.6314;.6062,-1.9893,-2.8995;1.6035,.6713,.8582;-.5798,3.8819,.056;-.6008,3.5,.9747;1.0338,2.5071,-1.6227;.374,2.1197,-2.208;-2.8448,2.5928,-.9058;-2.9839,2.0327,-.1273;-2.0741,3.1351,-.6499;1.5619,-3.1329,1.5496;2.0945,-3.8539,1.8998;2.0801,-2.7489,.7959;-.733,2.7284,2.437;-1.4211,2.0679,2.2143;.084,2.2033,2.5369;-.6492,-3.4322,-.158;.0793,-3.501,.4864;-.1925,-3.3348,-1.0146;2.7609,-2.0223,-.5707;2.1876,-2.3765,-1.2773;2.4158,-1.1166,-.4297;-1.9314,.2781,-2.2357;-2.1834,1.1741,-1.9419;-1.6437,-.158,-1.4045;.4945,-1.3035,3.2777;-.3936,-1.2035,2.9232;.9171,-1.9592,2.6822;-.9952,-.7494,.1058;-.9186,-1.7314,.0662;-.0779,-.392,.0597;.269,-.4651,-3.6124;.9979,.0841,-3.3078;-.5229,-.1041,-3.1503;-2.5726,.9053,1.5105;-3.1991,.4271,2.0611;1.1779,.1916,2.8954;-2.0189,.2207,1.0713;2.3047,1.2638,3.0425; 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 3232 GEPOL Volume 1714.9007 GEPOL Surface-area 1323.4039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34262141 1466.53390351 -2610.87652492 -4501.97949303 1891.10296811 -0.10355069 -2281.43495303 1137.09233162 2.00637617 74.999850905984 74.999850905984 149.999701811968 -75.166382298561 -6.714343269877 -81.880725568439 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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25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021116669 -1144.218869561174 1.48825 0.38135 1.86960 -0.43217 -0.03738 -0.46956 1.46440 0.41490 1.87931 2.69215 6.84291 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.495,1.0681,2.5608;-.5512,4.8377,.1629;.4971,3.0581,-1.0111;.8444,-2.8362,-2.4553;1.0577,-3.4541,-3.1612;1.4905,.3422,-.0585;1.3747,1.1353,-.6326;.6085,-1.9867,-2.9008;1.6039,.6729,.858;-.5768,3.8824,.0604;-.5953,3.499,.9781;1.0249,2.502,-1.6251;.3671,2.1172,-2.2141;-2.8425,2.5909,-.9106;-2.9843,2.0325,-.1315;-2.0718,3.1325,-.6548;1.5623,-3.1345,1.548;2.0947,-3.8555,1.8981;2.0835,-2.7443,.7996;-.7316,2.7296,2.4422;-1.4207,2.0707,2.2192;.0846,2.203,2.5412;-.6491,-3.431,-.1594;.0789,-3.5016,.4852;-.1921,-3.3321,-1.0156;2.7624,-2.0232,-.5708;2.1889,-2.3763,-1.2779;2.4174,-1.1177,-.4288;-1.9305,.2719,-2.2344;-2.1825,1.168,-1.9405;-1.6423,-.1624,-1.4029;.489,-1.3026,3.2685;-.3948,-1.1987,2.9041;.9178,-1.9595,2.6792;-.9954,-.7498,.1153;-.9195,-1.7317,.0715;-.0782,-.3929,.0673;.2719,-.4625,-3.614;1.001,.0845,-3.3058;-.5208,-.1051,-3.1509;-2.5778,.9105,1.5113;-3.1989,.4313,2.0674;1.1737,.1928,2.8933;-2.0221,.2259,1.0751;2.3049,1.2608,3.0432; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.7252712400 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 3.059e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.495,1.0681,2.5608;-.5512,4.8377,.1629;.4971,3.0581,-1.0111;.8444,-2.8362,-2.4553;1.0577,-3.4541,-3.1612;1.4905,.3422,-.0585;1.3747,1.1353,-.6326;.6085,-1.9867,-2.9008;1.6039,.6729,.858;-.5768,3.8824,.0604;-.5953,3.499,.9781;1.0249,2.502,-1.6251;.3671,2.1172,-2.2141;-2.8425,2.5909,-.9106;-2.9843,2.0325,-.1315;-2.0718,3.1325,-.6548;1.5623,-3.1345,1.548;2.0947,-3.8555,1.8981;2.0835,-2.7443,.7996;-.7316,2.7296,2.4422;-1.4207,2.0707,2.2192;.0846,2.203,2.5412;-.6491,-3.431,-.1594;.0789,-3.5016,.4852;-.1921,-3.3321,-1.0156;2.7624,-2.0232,-.5708;2.1889,-2.3763,-1.2779;2.4174,-1.1177,-.4288;-1.9305,.2719,-2.2344;-2.1825,1.168,-1.9405;-1.6423,-.1624,-1.4029;.489,-1.3026,3.2685;-.3948,-1.1987,2.9041;.9178,-1.9595,2.6792;-.9954,-.7498,.1153;-.9195,-1.7317,.0715;-.0782,-.3929,.0673;.2719,-.4625,-3.614;1.001,.0845,-3.3058;-.5208,-.1051,-3.1509;-2.5778,.9105,1.5113;-3.1989,.4313,2.0674;1.1737,.1928,2.8933;-2.0221,.2259,1.0751;2.3049,1.2608,3.0432; 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 3234 GEPOL Volume 1715.2036 GEPOL Surface-area 1323.8394 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34266573 1466.72527124 -2611.06793697 -4502.36263123 1891.29469426 -0.10344306 -2281.44571799 1137.10305226 2.00636672 74.999868635632 74.999868635632 149.999737271264 -75.167226414459 -6.714295119276 -81.881521533736 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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25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021127435 -1144.218928824916 1.50419 0.37788 1.88207 -0.42629 -0.03540 -0.46169 1.46335 0.40948 1.87283 2.69496 6.85005 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4953,1.0695,2.5604;-.5328,4.8388,.1725;.4801,3.0519,-1.0195;.849,-2.8299,-2.4548;1.0617,-3.4482,-3.1605;1.4897,.3421,-.057;1.365,1.1297,-.6365;.6138,-1.9811,-2.9017;1.6051,.6787,.8569;-.5684,3.8825,.0717;-.5859,3.4991,.9884;1.0031,2.4906,-1.6325;.3479,2.1086,-2.2255;-2.8363,2.5852,-.9225;-2.9837,2.0322,-.1408;-2.0647,3.1251,-.6683;1.5661,-3.1392,1.5431;2.0968,-3.8593,1.8975;2.0902,-2.7476,.7977;-.7278,2.733,2.4567;-1.4189,2.0778,2.2326;.0874,2.2035,2.5518;-.6482,-3.4288,-.1612;.0809,-3.5045,.4813;-.1932,-3.3232,-1.0179;2.7674,-2.0234,-.5715;2.1936,-2.3739,-1.2797;2.4213,-1.1189,-.426;-1.9279,.2544,-2.2293;-2.1782,1.1517,-1.9366;-1.6397,-.176,-1.3968;.4727,-1.3009,3.2391;-.4062,-1.1852,2.8625;.9069,-1.9548,2.6516;-.9943,-.7518,.1406;-.9131,-1.7332,.0994;-.079,-.3913,.0859;.2793,-.4579,-3.6169;1.0082,.0865,-3.3037;-.515,-.1072,-3.1516;-2.5887,.9241,1.516;-3.2031,.4449,2.0803;1.1664,.1946,2.8874;-2.0317,.2378,1.0849;2.3053,1.2553,3.0455; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.2720147641 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 3.063e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4953,1.0695,2.5604;-.5328,4.8388,.1725;.4801,3.0519,-1.0195;.849,-2.8299,-2.4548;1.0617,-3.4482,-3.1605;1.4897,.3421,-.057;1.365,1.1297,-.6365;.6138,-1.9811,-2.9017;1.6051,.6787,.8569;-.5684,3.8825,.0717;-.5859,3.4991,.9884;1.0031,2.4906,-1.6325;.3479,2.1086,-2.2255;-2.8363,2.5852,-.9225;-2.9837,2.0322,-.1408;-2.0647,3.1251,-.6683;1.5661,-3.1392,1.5431;2.0968,-3.8593,1.8975;2.0902,-2.7476,.7977;-.7278,2.733,2.4567;-1.4189,2.0778,2.2326;.0874,2.2035,2.5518;-.6482,-3.4288,-.1612;.0809,-3.5045,.4813;-.1932,-3.3232,-1.0179;2.7674,-2.0234,-.5715;2.1936,-2.3739,-1.2797;2.4213,-1.1189,-.426;-1.9279,.2544,-2.2293;-2.1782,1.1517,-1.9366;-1.6397,-.176,-1.3968;.4727,-1.3009,3.2391;-.4062,-1.1852,2.8625;.9069,-1.9548,2.6516;-.9943,-.7518,.1406;-.9131,-1.7332,.0994;-.079,-.3913,.0859;.2793,-.4579,-3.6169;1.0082,.0865,-3.3037;-.515,-.1072,-3.1516;-2.5887,.9241,1.516;-3.2031,.4449,2.0803;1.1664,.1946,2.8874;-2.0317,.2378,1.0849;2.3053,1.2553,3.0455; 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 3236 GEPOL Volume 1716.1322 GEPOL Surface-area 1324.9928 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34270518 1467.27201476 -2611.61471994 -4503.43507238 1891.82035244 -0.10330025 -2281.43722865 1137.09452347 2.00637430 74.999928649114 74.999928649114 149.999857298228 -75.166092002844 -6.714008533504 -81.880100536348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.5848 0.8277 0.8203 1.6356 0.7851 0.8068 1.6446 0.8194 0.8133 1.6271 0.7746 0.8122 1.6744 0.7676 0.7979 0.7934 0.7632 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1446 0.1273 0.6240 0.7605 0.7618 0.1419 0.6615 0.7646 0.6358 0.1185 0.1248 0.6408 0.6556 0.1312 0.1617 0.1670 0.1675 0.6133 0.1235 0.1885 0.7626 0.7280 0.6948 0.1336 0.7626 0.6203 0.1205 0.1409 0.1838 0.6803 0.6855 0.1359 0.6964 0.6947 0.1767 0.6921 0.6806 0.6941 0.6715 0.1589 0.1446 0.7660 0.6643 0.1711 0.6397 0.6423 0.1405 0.7676 0.6504 0.7656 0.6456 0 8 0 21 0 42 0 44 1 9 2 9 2 11 3 4 3 7 3 24 3 26 5 6 5 8 5 27 5 36 6 11 7 37 9 10 9 15 10 19 11 12 13 14 13 15 13 29 16 17 16 18 16 23 16 33 18 25 19 20 19 21 20 40 22 23 22 24 22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021158862 -1144.218982897728 1.51787 0.36747 1.88534 -0.40563 -0.03033 -0.43596 1.45431 0.39346 1.84777 2.67560 6.80083 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4961,1.0706,2.561;-.5308,4.8386,.1714;.4798,3.0487,-1.0173;.8495,-2.8298,-2.4548;1.0623,-3.4487,-3.1599;1.4897,.3422,-.0568;1.3644,1.1295,-.6368;.6152,-1.9809,-2.9021;1.6054,.6797,.8567;-.5677,3.8821,.0715;-.5872,3.5008,.9893;1.0023,2.4898,-1.633;.3447,2.1081,-2.2236;-2.8341,2.5833,-.9238;-2.9848,2.0333,-.1403;-2.0649,3.1255,-.6671;1.5675,-3.1377,1.5422;2.0982,-3.8578,1.8969;2.0905,-2.7489,.7946;-.727,2.7339,2.4582;-1.4191,2.0796,2.2337;.0877,2.2035,2.5528;-.6466,-3.4294,-.1597;.0836,-3.5051,.4815;-.1925,-3.3221,-1.0168;2.7686,-2.0221,-.5725;2.1942,-2.3733,-1.2799;2.4222,-1.1178,-.427;-1.9277,.2528,-2.2283;-2.1781,1.1508,-1.9385;-1.6403,-.1763,-1.3949;.4692,-1.2989,3.238;-.4093,-1.1854,2.8586;.9032,-1.9578,2.6541;-.9951,-.7516,.1412;-.9209,-1.7335,.0915;-.0775,-.3972,.0856;.2795,-.4583,-3.617;1.0083,.0867,-3.3043;-.514,-.1081,-3.1496;-2.5885,.9259,1.517;-3.2049,.4485,2.0805;1.1691,.1937,2.8851;-2.0301,.2388,1.0887;2.3058,1.2558,3.0469; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.2959185407 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 3.063e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4961,1.0706,2.561;-.5308,4.8386,.1714;.4798,3.0487,-1.0173;.8495,-2.8298,-2.4548;1.0623,-3.4487,-3.1599;1.4897,.3422,-.0568;1.3644,1.1295,-.6368;.6152,-1.9809,-2.9021;1.6054,.6797,.8567;-.5677,3.8821,.0715;-.5872,3.5008,.9893;1.0023,2.4898,-1.633;.3447,2.1081,-2.2236;-2.8341,2.5833,-.9238;-2.9848,2.0333,-.1403;-2.0649,3.1255,-.6671;1.5675,-3.1377,1.5422;2.0982,-3.8578,1.8969;2.0905,-2.7489,.7946;-.727,2.7339,2.4582;-1.4191,2.0796,2.2337;.0877,2.2035,2.5528;-.6466,-3.4294,-.1597;.0836,-3.5051,.4815;-.1925,-3.3221,-1.0168;2.7686,-2.0221,-.5725;2.1942,-2.3733,-1.2799;2.4222,-1.1178,-.427;-1.9277,.2528,-2.2283;-2.1781,1.1508,-1.9385;-1.6403,-.1763,-1.3949;.4692,-1.2989,3.238;-.4093,-1.1854,2.8586;.9032,-1.9578,2.6541;-.9951,-.7516,.1412;-.9209,-1.7335,.0915;-.0775,-.3972,.0856;.2795,-.4583,-3.617;1.0083,.0867,-3.3043;-.514,-.1081,-3.1496;-2.5885,.9259,1.517;-3.2049,.4485,2.0805;1.1691,.1937,2.8851;-2.0301,.2388,1.0887;2.3058,1.2558,3.0469; 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 3236 GEPOL Volume 1716.1690 GEPOL Surface-area 1324.9404 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34275495 1467.29591854 -2611.63867349 -4503.49614480 1891.85747130 -0.10314457 -2281.43037939 1137.08762444 2.00638045 74.999929362673 74.999929362673 149.999858725346 -75.165219499068 -6.713948466310 -81.879167965378 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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25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021158209 -1144.219011845842 1.50543 0.36555 1.87098 -0.41353 -0.02949 -0.44302 1.45142 0.39403 1.84545 2.66506 6.77403 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4973,1.0704,2.562;-.529,4.8375,.1701;.48,3.0462,-1.015;.8507,-2.8299,-2.4551;1.0633,-3.4496,-3.1596;1.4893,.3409,-.0569;1.363,1.1286,-.6361;.6165,-1.981,-2.9027;1.6065,.6783,.8564;-.5679,3.8814,.0699;-.5867,3.5015,.9886;1.0025,2.4885,-1.6321;.342,2.1078,-2.2204;-2.8337,2.583,-.9236;-2.9833,2.0323,-.1406;-2.0644,3.1249,-.666;1.567,-3.136,1.5393;2.0991,-3.8546,1.895;2.0911,-2.7459,.793;-.7257,2.7352,2.4591;-1.4182,2.0811,2.2343;.089,2.2048,2.5537;-.6462,-3.4303,-.1609;.0824,-3.5038,.4825;-.1894,-3.3239,-1.0164;2.7703,-2.0208,-.574;2.1959,-2.3725,-1.2813;2.424,-1.1164,-.4293;-1.9282,.252,-2.2285;-2.1782,1.15,-1.9391;-1.6402,-.178,-1.3957;.4666,-1.2996,3.24;-.4102,-1.186,2.8575;.9012,-1.9558,2.6526;-.9981,-.7528,.1369;-.9235,-1.7346,.089;-.0799,-.399,.0878;.2795,-.4591,-3.6169;1.0067,.0871,-3.3026;-.5143,-.1099,-3.149;-2.5867,.9277,1.5184;-3.2047,.4538,2.083;1.167,.1953,2.888;-2.0324,.2388,1.0881;2.3064,1.2539,3.0497; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.2540742491 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 3.069e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4973,1.0704,2.562;-.529,4.8375,.1701;.48,3.0462,-1.015;.8507,-2.8299,-2.4551;1.0633,-3.4496,-3.1596;1.4893,.3409,-.0569;1.363,1.1286,-.6361;.6165,-1.981,-2.9027;1.6065,.6783,.8564;-.5679,3.8814,.0699;-.5867,3.5015,.9886;1.0025,2.4885,-1.6321;.342,2.1078,-2.2204;-2.8337,2.583,-.9236;-2.9833,2.0323,-.1406;-2.0644,3.1249,-.666;1.567,-3.136,1.5393;2.0991,-3.8546,1.895;2.0911,-2.7459,.793;-.7257,2.7352,2.4591;-1.4182,2.0811,2.2343;.089,2.2048,2.5537;-.6462,-3.4303,-.1609;.0824,-3.5038,.4825;-.1894,-3.3239,-1.0164;2.7703,-2.0208,-.574;2.1959,-2.3725,-1.2813;2.424,-1.1164,-.4293;-1.9282,.252,-2.2285;-2.1782,1.15,-1.9391;-1.6402,-.178,-1.3957;.4666,-1.2996,3.24;-.4102,-1.186,2.8575;.9012,-1.9558,2.6526;-.9981,-.7528,.1369;-.9235,-1.7346,.089;-.0799,-.399,.0878;.2795,-.4591,-3.6169;1.0067,.0871,-3.3026;-.5143,-.1099,-3.149;-2.5867,.9277,1.5184;-3.2047,.4538,2.083;1.167,.1953,2.888;-2.0324,.2388,1.0881;2.3064,1.2539,3.0497; 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 3233 GEPOL Volume 1716.1202 GEPOL Surface-area 1324.8021 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34274921 1467.25407425 -2611.59682346 -4503.40076296 1891.80393950 -0.10330721 -2281.43003068 1137.08728147 2.00638075 74.999929469264 74.999929469264 149.999858938528 -75.165119818461 -6.713930659321 -81.879050477782 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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48.8355 48.8683 48.9443 48.9805 48.9967 49.0504 49.0949 49.1522 49.1733 49.2609 49.2979 49.4817 49.5753 49.9867 50.4018 50.7011 50.8970 51.1960 51.5096 52.2541 52.7055 52.9463 53.1703 53.4358 53.5870 53.9731 54.2334 54.3867 54.8299 55.0608 55.1611 55.5067 55.6592 56.1849 56.6068 68.0475 68.2121 68.3939 68.6874 69.0861 69.3913 69.5445 69.6371 69.7993 70.0233 70.4576 70.6253 70.8948 71.8784 72.9724 73.9165 74.2254 74.5138 74.5441 74.8035 74.9425 75.1007 75.1991 75.2873 75.4646 75.5958 75.7447 75.9074 76.2647 76.4905 687.2066 687.9174 689.2040 690.7067 691.6127 692.6381 693.1123 694.4455 694.6978 695.2937 695.8258 696.4306 696.4693 697.1921 697.7018 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 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.897352 0.469703 0.467979 -0.900403 0.467382 -0.940287 0.465802 0.468927 0.466389 -0.904027 0.471005 -0.916934 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8974 0.4697 0.4680 -0.9004 0.4674 -0.9403 0.4658 0.4689 0.4664 -0.9040 0.4710 -0.9169 0.4534 -0.9355 0.4432 0.4527 -0.9015 0.4693 0.4679 -0.9474 0.4553 0.4578 -0.9368 0.4518 0.4544 -0.9454 0.4524 0.4591 -0.9542 0.4464 0.4531 -0.9119 0.4546 0.4670 -0.9420 0.4613 0.4626 -0.9184 0.4610 0.4645 -0.9025 0.4667 0.4744 0.4769 0.4714 1.6949 0.7645 0.8060 1.6814 0.7662 1.6479 0.8115 0.8065 0.8048 1.6829 0.8056 1.6292 0.7884 1.5979 0.8195 0.8184 1.6845 0.7649 0.8085 1.5999 0.8164 0.8137 1.6120 0.8177 0.8157 1.6034 0.8186 0.8113 1.5843 0.8276 0.8202 1.6360 0.7853 0.8067 1.6453 0.8191 0.8133 1.6273 0.7747 0.8122 1.6749 0.7676 0.7981 0.7933 0.7632 1.6949 0.7645 0.8060 1.6814 0.7662 1.6479 0.8115 0.8065 0.8048 1.6829 0.8056 1.6292 0.7884 1.5979 0.8195 0.8184 1.6845 0.7649 0.8085 1.5999 0.8164 0.8137 1.6120 0.8177 0.8157 1.6034 0.8186 0.8113 1.5843 0.8276 0.8202 1.6360 0.7853 0.8067 1.6453 0.8191 0.8133 1.6273 0.7747 0.8122 1.6749 0.7676 0.7981 0.7933 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1442 0.1272 0.6244 0.7605 0.7618 0.1422 0.6612 0.7646 0.6355 0.1185 0.1249 0.6406 0.6562 0.1312 0.1610 0.1671 0.1677 0.6135 0.1236 0.1883 0.7627 0.7281 0.6947 0.1335 0.7626 0.6202 0.1208 0.1405 0.1840 0.6801 0.6856 0.1361 0.6962 0.6947 0.1767 0.6921 0.6805 0.6941 0.6707 0.1591 0.1453 0.7661 0.6647 0.1708 0.6396 0.6430 0.1399 0.7677 0.6503 0.7655 0.6460 0 8 0 21 0 42 0 44 1 9 2 9 2 11 3 4 3 7 3 24 3 26 5 6 5 8 5 27 5 36 6 11 7 37 9 10 9 15 10 19 11 12 13 14 13 15 13 29 16 17 16 18 16 23 16 33 18 25 19 20 19 21 20 40 22 23 22 24 22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021157879 -1144.218994186353 1.50349 0.36474 1.86823 -0.40835 -0.02750 -0.43585 1.46533 0.39621 1.86154 2.67312 6.79453 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.497,1.0715,2.5644;-.5252,4.8365,.1713;.4765,3.0447,-1.0161;.8528,-2.8293,-2.4549;1.0657,-3.4492,-3.159;1.489,.3397,-.0556;1.3608,1.1261,-.636;.6182,-1.9805,-2.9028;1.6055,.6789,.857;-.5664,3.8807,.0711;-.5844,3.5014,.9899;.999,2.4847,-1.6314;.338,2.105,-2.22;-2.8312,2.5812,-.9264;-2.9838,2.0336,-.1417;-2.0621,3.123,-.6683;1.5676,-3.1333,1.5369;2.0986,-3.8528,1.8926;2.0921,-2.7446,.7901;-.725,2.7373,2.4625;-1.4179,2.0838,2.2371;.0893,2.2066,2.5572;-.6457,-3.4308,-.1614;.0857,-3.5043,.4792;-.192,-3.3217,-1.0182;2.7732,-2.0195,-.5759;2.1986,-2.3704,-1.2835;2.4262,-1.1156,-.4295;-1.9276,.2471,-2.227;-2.1782,1.1457,-1.9399;-1.6405,-.1813,-1.3929;.4612,-1.2986,3.2358;-.413,-1.1836,2.8487;.8966,-1.9563,2.6508;-1.0001,-.7546,.1404;-.9251,-1.7363,.0926;-.0819,-.4015,.0854;.2805,-.4595,-3.6168;1.0071,.087,-3.3014;-.5136,-.1115,-3.1485;-2.5888,.9324,1.519;-3.2044,.459,2.0867;1.1683,.1942,2.8856;-2.0312,.2435,1.0933;2.3064,1.2527,3.0524; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.3677361059 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 3.071e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.497,1.0715,2.5644;-.5252,4.8365,.1713;.4765,3.0447,-1.0161;.8528,-2.8293,-2.4549;1.0657,-3.4492,-3.159;1.489,.3397,-.0556;1.3608,1.1261,-.636;.6182,-1.9805,-2.9028;1.6055,.6789,.857;-.5664,3.8807,.0711;-.5844,3.5014,.9899;.999,2.4847,-1.6314;.338,2.105,-2.22;-2.8312,2.5812,-.9264;-2.9838,2.0336,-.1417;-2.0621,3.123,-.6683;1.5676,-3.1333,1.5369;2.0986,-3.8528,1.8926;2.0921,-2.7446,.7901;-.725,2.7373,2.4625;-1.4179,2.0838,2.2371;.0893,2.2066,2.5572;-.6457,-3.4308,-.1614;.0857,-3.5043,.4792;-.192,-3.3217,-1.0182;2.7732,-2.0195,-.5759;2.1986,-2.3704,-1.2835;2.4262,-1.1156,-.4295;-1.9276,.2471,-2.227;-2.1782,1.1457,-1.9399;-1.6405,-.1813,-1.3929;.4612,-1.2986,3.2358;-.413,-1.1836,2.8487;.8966,-1.9563,2.6508;-1.0001,-.7546,.1404;-.9251,-1.7363,.0926;-.0819,-.4015,.0854;.2805,-.4595,-3.6168;1.0071,.087,-3.3014;-.5136,-.1115,-3.1485;-2.5888,.9324,1.519;-3.2044,.459,2.0867;1.1683,.1942,2.8856;-2.0312,.2435,1.0933;2.3064,1.2527,3.0524; 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 3234 GEPOL Volume 1716.2370 GEPOL Surface-area 1324.8852 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34281046 1467.36773611 -2611.71054656 -4503.62149939 1891.91095283 -0.10329362 -2281.43075413 1137.08794367 2.00638022 74.999936859181 74.999936859181 149.999873718361 -75.164934954330 -6.713898538426 -81.878833492756 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8973 0.4697 0.4681 -0.9004 0.4674 -0.9402 0.4658 0.4690 0.4662 -0.9039 0.4709 -0.9170 0.4534 -0.9354 0.4432 0.4528 -0.9015 0.4693 0.4679 -0.9474 0.4552 0.4578 -0.9368 0.4519 0.4543 -0.9454 0.4524 0.4591 -0.9542 0.4464 0.4532 -0.9118 0.4545 0.4669 -0.9417 0.4613 0.4625 -0.9184 0.4610 0.4645 -0.9023 0.4667 0.4742 0.4768 0.4714 1.6948 0.7645 0.8059 1.6814 0.7662 1.6479 0.8115 0.8065 0.8050 1.6829 0.8056 1.6293 0.7884 1.5980 0.8194 0.8183 1.6845 0.7649 0.8085 1.5999 0.8164 0.8137 1.6119 0.8176 0.8158 1.6035 0.8186 0.8113 1.5843 0.8276 0.8202 1.6360 0.7856 0.8067 1.6458 0.8191 0.8134 1.6273 0.7747 0.8122 1.6751 0.7675 0.7982 0.7933 0.7632 1.6948 0.7645 0.8059 1.6814 0.7662 1.6479 0.8115 0.8065 0.8050 1.6829 0.8056 1.6293 0.7884 1.5980 0.8194 0.8183 1.6845 0.7649 0.8085 1.5999 0.8164 0.8137 1.6119 0.8176 0.8158 1.6035 0.8186 0.8113 1.5843 0.8276 0.8202 1.6360 0.7856 0.8067 1.6458 0.8191 0.8134 1.6273 0.7747 0.8122 1.6751 0.7675 0.7982 0.7933 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1439 0.1272 0.6246 0.7606 0.7618 0.1423 0.6610 0.7646 0.6354 0.1185 0.1250 0.6404 0.6566 0.1313 0.1607 0.1673 0.1679 0.6137 0.1234 0.1882 0.7627 0.7281 0.6949 0.1334 0.7626 0.6201 0.1209 0.1404 0.1842 0.6802 0.6856 0.1359 0.6961 0.6948 0.1767 0.6920 0.6805 0.6941 0.6704 0.1592 0.1455 0.7660 0.6649 0.1707 0.6397 0.6433 0.1393 0.7677 0.6503 0.7655 0.6465 0 8 0 21 0 42 0 44 1 9 2 9 2 11 3 4 3 7 3 24 3 26 5 6 5 8 5 27 5 36 6 11 7 37 9 10 9 15 10 19 11 12 13 14 13 15 13 29 16 17 16 18 16 23 16 33 18 25 19 20 19 21 20 40 22 23 22 24 22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021163457 -1144.219037158704 1.50598 0.36198 1.86796 -0.40440 -0.02416 -0.42856 1.45709 0.39522 1.85232 2.66534 6.77475 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4969,1.0712,2.5638;-.5279,4.8364,.17;.4784,3.0447,-1.0146;.8533,-2.8303,-2.4551;1.066,-3.4494,-3.1599;1.4884,.3393,-.0561;1.3627,1.127,-.6354;.6176,-1.9814,-2.902;1.6053,.6768,.857;-.5666,3.8802,.0709;-.5862,3.5014,.9898;1.0007,2.486,-1.6312;.3399,2.1042,-2.2184;-2.8325,2.5824,-.9249;-2.9821,2.0327,-.1412;-2.0626,3.124,-.6685;1.5674,-3.1329,1.5372;2.0985,-3.8526,1.8922;2.0912,-2.7444,.7898;-.725,2.7377,2.4618;-1.4173,2.0835,2.2373;.0897,2.2075,2.5561;-.6458,-3.4307,-.1618;.0847,-3.5036,.4798;-.191,-3.3233,-1.0184;2.7732,-2.0194,-.5762;2.1987,-2.3713,-1.2832;2.4256,-1.1156,-.4303;-1.9281,.2486,-2.2274;-2.1776,1.1472,-1.9392;-1.6404,-.1804,-1.3936;.4638,-1.2984,3.2366;-.4129,-1.1855,2.8545;.8977,-1.9564,2.6517;-1.0003,-.7541,.1392;-.9253,-1.7359,.089;-.0824,-.4007,.0849;.2792,-.4606,-3.616;1.0065,.0862,-3.303;-.5144,-.1108,-3.1484;-2.5865,.9317,1.5208;-3.2057,.4581,2.0841;1.1674,.1956,2.8878;-2.0321,.2425,1.0917;2.306,1.254,3.0516; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.3509355137 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 3.067e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4969,1.0712,2.5638;-.5279,4.8364,.17;.4784,3.0447,-1.0146;.8533,-2.8303,-2.4551;1.066,-3.4494,-3.1599;1.4884,.3393,-.0561;1.3627,1.127,-.6354;.6176,-1.9814,-2.902;1.6053,.6768,.857;-.5666,3.8802,.0709;-.5862,3.5014,.9898;1.0007,2.486,-1.6312;.3399,2.1042,-2.2184;-2.8325,2.5824,-.9249;-2.9821,2.0327,-.1412;-2.0626,3.124,-.6685;1.5674,-3.1329,1.5372;2.0985,-3.8526,1.8922;2.0912,-2.7444,.7898;-.725,2.7377,2.4618;-1.4173,2.0835,2.2373;.0897,2.2075,2.5561;-.6458,-3.4307,-.1618;.0847,-3.5036,.4798;-.191,-3.3233,-1.0184;2.7732,-2.0194,-.5762;2.1987,-2.3713,-1.2832;2.4256,-1.1156,-.4303;-1.9281,.2486,-2.2274;-2.1776,1.1472,-1.9392;-1.6404,-.1804,-1.3936;.4638,-1.2984,3.2366;-.4129,-1.1855,2.8545;.8977,-1.9564,2.6517;-1.0003,-.7541,.1392;-.9253,-1.7359,.089;-.0824,-.4007,.0849;.2792,-.4606,-3.616;1.0065,.0862,-3.303;-.5144,-.1108,-3.1484;-2.5865,.9317,1.5208;-3.2057,.4581,2.0841;1.1674,.1956,2.8878;-2.0321,.2425,1.0917;2.306,1.254,3.0516; 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 3233 GEPOL Volume 1715.9719 GEPOL Surface-area 1324.7389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34281606 1467.35093551 -2611.69375158 -4503.59331986 1891.89956828 -0.10321548 -2281.43559404 1137.09277798 2.00637594 74.999930634164 74.999930634164 149.999861268328 -75.165501965607 -6.713958729912 -81.879460695519 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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48.8351 48.8676 48.9451 48.9798 48.9987 49.0496 49.0935 49.1549 49.1726 49.2617 49.2998 49.4804 49.5752 49.9902 50.3975 50.6978 50.8959 51.2005 51.5050 52.2532 52.7022 52.9483 53.1676 53.4319 53.5852 53.9741 54.2327 54.3899 54.8259 55.0580 55.1586 55.5051 55.6579 56.1891 56.6110 68.0476 68.2199 68.3959 68.6923 69.0862 69.3966 69.5485 69.6398 69.8036 70.0200 70.4590 70.6224 70.8931 71.8612 72.9765 73.9199 74.2183 74.5051 74.5523 74.8076 74.9468 75.1110 75.2135 75.2977 75.4804 75.5867 75.7443 75.9152 76.2778 76.4757 687.2081 687.9155 689.2065 690.7084 691.6163 692.6323 693.1131 694.4452 694.7002 695.2952 695.8250 696.4337 696.4725 697.1957 697.6949 -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 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.897330 0.469761 0.468094 -0.900440 0.467370 -0.940143 0.465876 0.468974 0.466182 -0.903964 0.470891 -0.917018 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1.5844 0.8276 0.8202 1.6359 0.7855 0.8068 1.6457 0.8191 0.8134 1.6273 0.7747 0.8122 1.6751 0.7674 0.7981 0.7933 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1439 0.1272 0.6247 0.7606 0.7618 0.1423 0.6610 0.7646 0.6353 0.1185 0.1251 0.6405 0.6567 0.1313 0.1607 0.1673 0.1679 0.6137 0.1234 0.1883 0.7627 0.7281 0.6949 0.1333 0.7626 0.6201 0.1209 0.1404 0.1842 0.6801 0.6857 0.1360 0.6961 0.6948 0.1767 0.6920 0.6805 0.6942 0.6703 0.1593 0.1456 0.7661 0.6650 0.1706 0.6396 0.6434 0.1393 0.7677 0.6502 0.7654 0.6466 0 8 0 21 0 42 0 44 1 9 2 9 2 11 3 4 3 7 3 24 3 26 5 6 5 8 5 27 5 36 6 11 7 37 9 10 9 15 10 19 11 12 13 14 13 15 13 29 16 17 16 18 16 23 16 33 18 25 19 20 19 21 20 40 22 23 22 24 22 35 25 26 25 27 28 29 28 30 28 39 30 34 31 32 31 33 31 42 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021160776 -1144.219055504811 1.49995 0.36061 1.86056 -0.40870 -0.02472 -0.43342 1.45465 0.39570 1.85035 2.65957 6.76010 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4969,1.0712,2.5638;-.5279,4.8364,.17;.4784,3.0447,-1.0146;.8533,-2.8303,-2.4551;1.066,-3.4494,-3.1599;1.4884,.3393,-.0561;1.3627,1.127,-.6354;.6176,-1.9814,-2.902;1.6053,.6768,.857;-.5666,3.8802,.0709;-.5862,3.5014,.9898;1.0007,2.486,-1.6312;.3399,2.1042,-2.2184;-2.8325,2.5824,-.9249;-2.9821,2.0327,-.1412;-2.0626,3.124,-.6685;1.5674,-3.1329,1.5372;2.0985,-3.8526,1.8922;2.0912,-2.7444,.7898;-.725,2.7377,2.4618;-1.4173,2.0835,2.2373;.0897,2.2075,2.5561;-.6458,-3.4307,-.1618;.0847,-3.5036,.4798;-.191,-3.3233,-1.0184;2.7732,-2.0194,-.5762;2.1987,-2.3713,-1.2832;2.4256,-1.1156,-.4303;-1.9281,.2486,-2.2274;-2.1776,1.1472,-1.9392;-1.6404,-.1804,-1.3936;.4638,-1.2984,3.2366;-.4129,-1.1855,2.8545;.8977,-1.9564,2.6517;-1.0003,-.7541,.1392;-.9253,-1.7359,.089;-.0824,-.4007,.0849;.2792,-.4606,-3.616;1.0065,.0862,-3.303;-.5144,-.1108,-3.1484;-2.5865,.9317,1.5208;-3.2057,.4581,2.0841;1.1674,.1956,2.8878;-2.0321,.2425,1.0917;2.306,1.254,3.0516; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.3509355137 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 3.067e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.4969,1.0712,2.5638;-.5279,4.8364,.17;.4784,3.0447,-1.0146;.8533,-2.8303,-2.4551;1.066,-3.4494,-3.1599;1.4884,.3393,-.0561;1.3627,1.127,-.6354;.6176,-1.9814,-2.902;1.6053,.6768,.857;-.5666,3.8802,.0709;-.5862,3.5014,.9898;1.0007,2.486,-1.6312;.3399,2.1042,-2.2184;-2.8325,2.5824,-.9249;-2.9821,2.0327,-.1412;-2.0626,3.124,-.6685;1.5674,-3.1329,1.5372;2.0985,-3.8526,1.8922;2.0912,-2.7444,.7898;-.725,2.7377,2.4618;-1.4173,2.0835,2.2373;.0897,2.2075,2.5561;-.6458,-3.4307,-.1618;.0847,-3.5036,.4798;-.191,-3.3233,-1.0184;2.7732,-2.0194,-.5762;2.1987,-2.3713,-1.2832;2.4256,-1.1156,-.4303;-1.9281,.2486,-2.2274;-2.1776,1.1472,-1.9392;-1.6404,-.1804,-1.3936;.4638,-1.2984,3.2366;-.4129,-1.1855,2.8545;.8977,-1.9564,2.6517;-1.0003,-.7541,.1392;-.9253,-1.7359,.089;-.0824,-.4007,.0849;.2792,-.4606,-3.616;1.0065,.0862,-3.303;-.5144,-.1108,-3.1484;-2.5865,.9317,1.5208;-3.2057,.4581,2.0841;1.1674,.1956,2.8878;-2.0321,.2425,1.0917;2.306,1.254,3.0516; 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 3233 GEPOL Volume 1715.9719 GEPOL Surface-area 1324.7389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34276960 1467.35093551 -2611.69370511 -4503.59263211 1891.89892700 -0.10322182 -2281.43470630 1137.09193671 2.00637665 74.999930639770 74.999930639770 149.999861279541 -75.165611475900 -6.713961887569 -81.879573363469 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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