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:-1.4395,2.0313,-.5044;.6357,1.469,2.9022;1.565,1.8389,-2.2065;1.5324,-1.2261,-.5448;1.0834,-1.6476,.2159;1.2023,1.4213,-.5492;.2374,1.618,-.5302;1.0378,-1.5404,-1.3296;1.2821,.4313,-.5391;-.0731,1.0436,3.4362;-.1575,1.5877,4.2258;1.6964,2.0253,-3.1623;1.3454,2.9129,-3.283;-2.3903,.933,1.8514;-1.6056,.9846,2.4285;-2.1077,1.3618,1.02;-2.4016,-1.6834,1.0778;-2.4243,-.7414,1.3641;-1.4972,-1.9854,1.2939;-.2793,.4036,-4.2154;-.1179,-.4609,-3.798;.4264,.9838,-3.8601;-2.4654,-1.6841,-1.55;-2.457,-1.6913,-.5511;-3.1282,-2.3281,-1.8183;3.5367,-.3244,2.2112;3.3316,-.7602,1.3769;3.1065,.5498,2.1286;-.0341,-1.9586,-2.6755;-.9285,-1.9412,-2.2611;.0734,-2.8469,-3.0296;.2179,-2.4366,1.5562;.3892,-3.3837,1.5608;.6417,-2.0804,2.3807;1.9853,1.9566,1.9285;2.2945,2.865,2.0039;1.7136,1.8325,.9821;-2.471,.8741,-2.631;-2.5949,-.0246,-2.2676;-1.7072,.7753,-3.2431;1.3904,-1.3413,3.6771;.846,-.5327,3.7287;-1.8448,1.6287,-1.3223;2.2095,-1.0391,3.2325;-1.5555,2.9827,-.5954; 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 1446.9725238816 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.915e-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:-1.4395,2.0313,-.5044;.6357,1.469,2.9022;1.565,1.8389,-2.2065;1.5324,-1.2261,-.5448;1.0834,-1.6476,.2159;1.2023,1.4213,-.5492;.2374,1.618,-.5302;1.0378,-1.5404,-1.3296;1.2821,.4313,-.5391;-.0731,1.0436,3.4362;-.1575,1.5877,4.2258;1.6964,2.0253,-3.1623;1.3454,2.9129,-3.283;-2.3903,.933,1.8514;-1.6056,.9846,2.4285;-2.1077,1.3618,1.02;-2.4016,-1.6834,1.0778;-2.4243,-.7414,1.3641;-1.4972,-1.9854,1.2939;-.2793,.4036,-4.2154;-.1179,-.4609,-3.798;.4264,.9838,-3.8601;-2.4654,-1.6841,-1.55;-2.457,-1.6913,-.5511;-3.1282,-2.3281,-1.8183;3.5367,-.3244,2.2112;3.3316,-.7602,1.3769;3.1065,.5498,2.1286;-.0341,-1.9586,-2.6755;-.9285,-1.9412,-2.2611;.0734,-2.8469,-3.0296;.2179,-2.4366,1.5562;.3892,-3.3837,1.5608;.6417,-2.0804,2.3807;1.9853,1.9566,1.9285;2.2945,2.865,2.0039;1.7136,1.8325,.9821;-2.471,.8741,-2.631;-2.5949,-.0246,-2.2676;-1.7072,.7753,-3.2431;1.3904,-1.3413,3.6771;.846,-.5327,3.7287;-1.8448,1.6287,-1.3223;2.2095,-1.0391,3.2325;-1.5555,2.9827,-.5954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3205 GEPOL Volume 1709.8545 GEPOL Surface-area 1320.2894 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34652584 1446.97252388 -2591.31904972 -4463.81159721 1872.49254749 -0.10957243 -2281.45666966 1137.11014382 2.00636384 75.000140646265 75.000140646265 150.000281292530 -75.170016073091 -6.717032381921 -81.887048455012 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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3.8713 4.1438 4.3883 4.6970 4.9979 5.2007 5.8937 6.0101 6.1907 6.6843 7.0989 7.4021 7.7042 8.0873 8.5224 8.6568 8.9559 9.1453 9.2160 9.3579 9.4566 9.7514 9.8199 9.9486 10.2101 10.2991 10.4665 10.4808 21.8492 22.0807 22.3908 22.6168 22.8068 22.8933 23.0962 23.5069 23.7426 23.9182 24.1817 24.3426 24.5605 24.6329 24.9624 25.1073 25.2945 25.3932 25.6344 25.7092 25.9226 26.2097 26.2335 26.4602 26.7076 26.8233 27.1821 27.4069 27.6793 27.9720 28.0188 28.1072 28.2222 28.4506 28.7256 28.9195 29.2664 29.4049 29.8584 30.2065 30.3352 30.7179 30.8361 31.0810 31.3020 31.4833 31.6678 31.7031 31.8625 32.1041 32.1839 32.4273 32.4854 32.6720 32.7191 33.2312 33.4046 33.6114 33.9130 34.1700 34.3298 34.7438 34.8179 34.9355 35.4161 36.1792 36.7354 37.1055 38.5847 38.9017 39.5465 39.8817 40.6976 40.7421 41.1040 46.5953 47.4805 47.7972 47.9503 48.0169 48.1293 48.2005 48.2334 48.2781 48.2912 48.3381 48.3647 48.3971 48.4577 48.4820 48.4946 48.4981 48.5360 48.5874 48.6049 48.6548 48.6820 48.7193 48.7201 48.7707 48.8410 48.8627 48.9162 48.9544 49.0043 49.0123 49.0833 49.1299 49.1935 49.3189 49.4030 49.4879 49.5215 50.0241 50.2917 50.9020 51.2828 51.3262 51.7212 51.8382 52.8536 52.8810 52.9916 53.3736 53.3773 53.7027 53.9216 54.2542 54.5643 54.7938 55.0344 55.4295 55.6198 55.8276 56.2956 67.6133 68.3552 68.8077 68.9199 69.2075 69.5248 69.8664 69.9156 70.1444 70.2222 70.6509 71.2441 71.7113 72.0804 73.3786 73.9171 74.2291 74.5253 74.7831 74.8737 74.9520 75.2112 75.3808 75.6209 75.7461 75.9346 76.1815 76.6026 76.6052 77.1063 687.1526 688.3757 689.5530 690.5208 691.4953 692.7274 693.6312 694.8967 695.1204 695.9227 696.1786 696.2219 696.7350 696.9504 697.6183 -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 -0.900900 0.473586 0.461878 -0.953623 0.456715 -0.944691 0.469132 0.457751 0.468023 -0.892593 0.469197 -0.916812 0.456294 -0.950602 0.451587 0.454836 -0.957521 0.452198 0.456871 -0.949470 0.449179 0.447611 -0.905240 0.475295 0.468692 -0.911033 0.452134 0.460091 -0.895412 0.475468 0.469480 -0.899012 0.468117 0.470494 -0.900864 0.471670 0.480176 -0.949621 0.457318 0.449103 -0.939625 0.453325 0.473717 0.448596 0.468487 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 8.9009 0.5264 0.5381 8.9536 0.5433 8.9447 0.5309 0.5422 0.5320 8.8926 0.5308 8.9168 0.5437 8.9506 0.5484 0.5452 8.9575 0.5478 0.5431 8.9495 0.5508 0.5524 8.9052 0.5247 0.5313 8.9110 0.5479 0.5399 8.8954 0.5245 0.5305 8.8990 0.5319 0.5295 8.9009 0.5283 0.5198 8.9496 0.5427 0.5509 8.9396 0.5467 0.5263 0.5514 0.5315 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9009 0.4736 0.4619 -0.9536 0.4567 -0.9447 0.4691 0.4578 0.4680 -0.8926 0.4692 -0.9168 0.4563 -0.9506 0.4516 0.4548 -0.9575 0.4522 0.4569 -0.9495 0.4492 0.4476 -0.9052 0.4753 0.4687 -0.9110 0.4521 0.4601 -0.8954 0.4755 0.4695 -0.8990 0.4681 0.4705 -0.9009 0.4717 0.4802 -0.9496 0.4573 0.4491 -0.9396 0.4533 0.4737 0.4486 0.4685 1.6905 0.7976 0.8120 1.5938 0.8159 1.6504 0.8039 0.8143 0.8079 1.6961 0.7644 1.6225 0.7758 1.5901 0.8186 0.8161 1.5873 0.8254 0.8142 1.5874 0.8188 0.8284 1.6832 0.8022 0.7646 1.6289 0.7879 0.8111 1.6932 0.7957 0.7646 1.6895 0.7650 0.8060 1.6927 0.7632 0.7919 1.5982 0.8121 0.8285 1.6080 0.8166 0.8029 0.8255 0.7645 1.6905 0.7976 0.8120 1.5938 0.8159 1.6504 0.8039 0.8143 0.8079 1.6961 0.7644 1.6225 0.7758 1.5901 0.8186 0.8161 1.5873 0.8254 0.8142 1.5874 0.8188 0.8284 1.6832 0.8022 0.7646 1.6289 0.7879 0.8111 1.6932 0.7957 0.7646 1.6895 0.7650 0.8060 1.6927 0.7632 0.7919 1.5982 0.8121 0.8285 1.6080 0.8166 0.8029 0.8255 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1525 0.1301 0.6022 0.7629 0.6446 0.1475 0.1483 0.6622 0.6735 0.6742 0.1815 0.1393 0.6450 0.6236 0.1715 0.1386 0.7637 0.1245 0.1263 0.7772 0.1526 0.6939 0.6854 0.1671 0.6591 0.6825 0.1976 0.1303 0.7020 0.6766 0.1640 0.1162 0.6021 0.7628 0.1513 0.1253 0.7691 0.6820 0.1457 0.1277 0.6377 0.7628 0.7635 0.6145 0.1894 0.7605 0.6161 0.6863 0.6652 0.1978 0.6911 0.6803 0 6 0 15 0 42 0 44 1 9 1 34 2 5 2 11 3 4 3 7 3 8 4 31 5 6 5 8 5 36 7 28 9 10 9 14 9 41 11 12 11 21 13 14 13 15 13 17 16 17 16 18 16 23 18 31 19 20 19 21 19 39 20 28 22 23 22 24 22 29 22 38 25 26 25 27 25 43 27 34 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 37 42 40 41 40 43 -0.019963298 -1144.221531451921 0.06562 0.18593 0.25156 0.62375 0.06283 0.68658 0.33159 0.31502 0.64661 0.97611 2.48107 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:-1.4373,2.0317,-.5055;.6378,1.4683,2.9038;1.5682,1.833,-2.2081;1.5355,-1.2283,-.5475;1.0849,-1.6474,.2136;1.2031,1.4189,-.5506;.2377,1.6143,-.5388;1.0372,-1.538,-1.3312;1.2858,.4291,-.5331;-.0743,1.0445,3.4348;-.1594,1.5877,4.2248;1.6941,2.0245,-3.1637;1.3456,2.9138,-3.278;-2.3889,.9325,1.8496;-1.6056,.9829,2.4288;-2.1031,1.36,1.0187;-2.3996,-1.6841,1.0775;-2.4223,-.7426,1.3655;-1.4945,-1.9856,1.291;-.282,.4041,-4.2152;-.1206,-.4606,-3.7982;.4252,.9837,-3.8616;-2.4665,-1.6831,-1.5495;-2.4574,-1.6894,-.5506;-3.1291,-2.3277,-1.8167;3.5309,-.3214,2.2193;3.349,-.7607,1.3819;3.1032,.5518,2.1201;-.0366,-1.9582,-2.6761;-.931,-1.9407,-2.2614;.071,-2.8464,-3.0304;.221,-2.4364,1.5548;.3916,-3.3836,1.562;.6416,-2.0788,2.3804;1.9818,1.9563,1.927;2.2937,2.8637,2.0027;1.7078,1.8335,.9812;-2.4719,.8756,-2.63;-2.5955,-.0247,-2.2704;-1.7038,.7811,-3.2374;1.385,-1.341,3.6794;.845,-.5293,3.7303;-1.849,1.6296,-1.3206;2.206,-1.0431,3.2364;-1.5548,2.9831,-.5939; 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 1447.1787736385 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.910e-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:-1.4373,2.0317,-.5055;.6378,1.4683,2.9038;1.5682,1.833,-2.2081;1.5355,-1.2283,-.5475;1.0849,-1.6474,.2136;1.2031,1.4189,-.5506;.2377,1.6143,-.5388;1.0372,-1.538,-1.3312;1.2858,.4291,-.5331;-.0743,1.0445,3.4348;-.1594,1.5877,4.2248;1.6941,2.0245,-3.1637;1.3456,2.9138,-3.278;-2.3889,.9325,1.8496;-1.6056,.9829,2.4288;-2.1031,1.36,1.0187;-2.3996,-1.6841,1.0775;-2.4223,-.7426,1.3655;-1.4945,-1.9856,1.291;-.282,.4041,-4.2152;-.1206,-.4606,-3.7982;.4252,.9837,-3.8616;-2.4665,-1.6831,-1.5495;-2.4574,-1.6894,-.5506;-3.1291,-2.3277,-1.8167;3.5309,-.3214,2.2193;3.349,-.7607,1.3819;3.1032,.5518,2.1201;-.0366,-1.9582,-2.6761;-.931,-1.9407,-2.2614;.071,-2.8464,-3.0304;.221,-2.4364,1.5548;.3916,-3.3836,1.562;.6416,-2.0788,2.3804;1.9818,1.9563,1.927;2.2937,2.8637,2.0027;1.7078,1.8335,.9812;-2.4719,.8756,-2.63;-2.5955,-.0247,-2.2704;-1.7038,.7811,-3.2374;1.385,-1.341,3.6794;.845,-.5293,3.7303;-1.849,1.6296,-1.3206;2.206,-1.0431,3.2364;-1.5548,2.9831,-.5939; 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 3209 GEPOL Volume 1709.4074 GEPOL Surface-area 1319.7863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34655524 1447.17877364 -2591.52532888 -4464.23827112 1872.71294224 -0.10944483 -2281.46199696 1137.11544172 2.00635917 75.000138198389 75.000138198389 150.000276396779 -75.170914206810 -6.717223253774 -81.888137460584 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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3.8745 4.1465 4.3902 4.6983 4.9999 5.1987 5.8972 6.0122 6.1955 6.6851 7.1007 7.4027 7.7099 8.0951 8.5320 8.6569 8.9605 9.1496 9.2187 9.3683 9.4621 9.7542 9.8304 9.9540 10.2133 10.3014 10.4694 10.4863 21.8534 22.0767 22.3892 22.6097 22.8005 22.8899 23.0926 23.5060 23.7391 23.9235 24.1790 24.3336 24.5620 24.6253 24.9652 25.1033 25.2950 25.3903 25.6310 25.7067 25.9204 26.2117 26.2302 26.4599 26.7045 26.8131 27.1877 27.4066 27.6746 27.9737 28.0205 28.1143 28.2338 28.4635 28.7291 28.9261 29.2700 29.4034 29.8550 30.2084 30.3387 30.7267 30.8397 31.0741 31.3087 31.4877 31.6680 31.7092 31.8766 32.1067 32.1922 32.4240 32.4824 32.6810 32.7226 33.2318 33.4101 33.6168 33.9153 34.1789 34.3371 34.7528 34.8257 34.9356 35.4165 36.1516 36.6902 37.0844 38.5841 38.8841 39.5468 39.8806 40.7062 40.7286 41.1151 46.6005 47.4792 47.7962 47.9558 48.0182 48.1271 48.2013 48.2352 48.2816 48.2946 48.3414 48.3662 48.3980 48.4578 48.4831 48.4940 48.4959 48.5369 48.5868 48.6046 48.6529 48.6815 48.7194 48.7203 48.7707 48.8430 48.8640 48.9179 48.9551 49.0061 49.0135 49.0786 49.1322 49.1958 49.3077 49.3928 49.4709 49.5244 50.0277 50.2886 50.9072 51.2820 51.3411 51.7161 51.8368 52.8500 52.8926 52.9777 53.3636 53.3759 53.7052 53.9184 54.2514 54.5597 54.7948 55.0587 55.4241 55.6218 55.8358 56.2891 67.6718 68.3681 68.8151 68.9244 69.2126 69.5325 69.8888 69.9204 70.1516 70.2261 70.6702 71.2423 71.7175 72.0903 73.3918 73.9563 74.2626 74.5361 74.7864 74.8906 74.9701 75.2406 75.4013 75.6439 75.7429 75.9366 76.1933 76.5923 76.6106 77.1273 687.1593 688.3796 689.5596 690.5317 691.4954 692.7500 693.6419 694.9071 695.1271 695.9311 696.1961 696.2342 696.7389 696.9551 697.6199 -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 -0.900971 0.473814 0.461932 -0.953615 0.456658 -0.944873 0.469140 0.457613 0.468051 -0.892774 0.469194 -0.916786 0.456323 -0.950799 0.451726 0.454739 -0.957519 0.452217 0.456840 -0.949548 0.449153 0.447759 -0.905295 0.475327 0.468675 -0.911081 0.452318 0.460112 -0.895524 0.475499 0.469436 -0.899104 0.468064 0.470446 -0.900808 0.471780 0.480360 -0.949645 0.457313 0.449153 -0.939836 0.453247 0.473858 0.448954 0.468479 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 8.9010 0.5262 0.5381 8.9536 0.5433 8.9449 0.5309 0.5424 0.5319 8.8928 0.5308 8.9168 0.5437 8.9508 0.5483 0.5453 8.9575 0.5478 0.5432 8.9495 0.5508 0.5522 8.9053 0.5247 0.5313 8.9111 0.5477 0.5399 8.8955 0.5245 0.5306 8.8991 0.5319 0.5296 8.9008 0.5282 0.5196 8.9496 0.5427 0.5508 8.9398 0.5468 0.5261 0.5510 0.5315 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9010 0.4738 0.4619 -0.9536 0.4567 -0.9449 0.4691 0.4576 0.4681 -0.8928 0.4692 -0.9168 0.4563 -0.9508 0.4517 0.4547 -0.9575 0.4522 0.4568 -0.9495 0.4492 0.4478 -0.9053 0.4753 0.4687 -0.9111 0.4523 0.4601 -0.8955 0.4755 0.4694 -0.8991 0.4681 0.4704 -0.9008 0.4718 0.4804 -0.9496 0.4573 0.4492 -0.9398 0.4532 0.4739 0.4490 0.4685 1.6904 0.7974 0.8120 1.5937 0.8160 1.6502 0.8039 0.8145 0.8079 1.6960 0.7643 1.6226 0.7758 1.5899 0.8185 0.8163 1.5873 0.8254 0.8142 1.5874 0.8188 0.8282 1.6831 0.8021 0.7646 1.6288 0.7873 0.8111 1.6930 0.7956 0.7647 1.6892 0.7650 0.8061 1.6929 0.7631 0.7917 1.5982 0.8122 0.8285 1.6080 0.8168 0.8027 0.8251 0.7645 1.6904 0.7974 0.8120 1.5937 0.8160 1.6502 0.8039 0.8145 0.8079 1.6960 0.7643 1.6226 0.7758 1.5899 0.8185 0.8163 1.5873 0.8254 0.8142 1.5874 0.8188 0.8282 1.6831 0.8021 0.7646 1.6288 0.7873 0.8111 1.6930 0.7956 0.7647 1.6892 0.7650 0.8061 1.6929 0.7631 0.7917 1.5982 0.8122 0.8285 1.6080 0.8168 0.8027 0.8251 0.7645 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1526 0.1303 0.6019 0.7629 0.6440 0.1478 0.1484 0.6621 0.6737 0.6745 0.1818 0.1392 0.6448 0.6234 0.1717 0.1384 0.7637 0.1247 0.1266 0.7772 0.1527 0.6937 0.6853 0.1672 0.6590 0.6825 0.1977 0.1303 0.7020 0.6764 0.1643 0.1163 0.6020 0.7628 0.1514 0.1252 0.7696 0.6817 0.1454 0.1281 0.6375 0.7628 0.7635 0.6143 0.1896 0.7604 0.6157 0.6864 0.6649 0.1980 0.6909 0.6802 0 6 0 15 0 42 0 44 1 9 1 34 2 5 2 11 3 4 3 7 3 8 4 31 5 6 5 8 5 36 7 28 9 10 9 14 9 41 11 12 11 21 13 14 13 15 13 17 16 17 16 18 16 23 18 31 19 20 19 21 19 39 20 28 22 23 22 24 22 29 22 38 25 26 25 27 25 43 27 34 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 37 42 40 41 40 43 -0.019966145 -1144.221540042587 0.09732 0.18819 0.28551 0.62067 0.06576 0.68643 0.33485 0.31529 0.65013 0.98761 2.51030 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:-1.4373,2.0317,-.5055;.6378,1.4683,2.9038;1.5682,1.833,-2.2081;1.5355,-1.2283,-.5475;1.0849,-1.6474,.2136;1.2031,1.4189,-.5506;.2377,1.6143,-.5388;1.0372,-1.538,-1.3312;1.2858,.4291,-.5331;-.0743,1.0445,3.4348;-.1594,1.5877,4.2248;1.6941,2.0245,-3.1637;1.3456,2.9138,-3.278;-2.3889,.9325,1.8496;-1.6056,.9829,2.4288;-2.1031,1.36,1.0187;-2.3996,-1.6841,1.0775;-2.4223,-.7426,1.3655;-1.4945,-1.9856,1.291;-.282,.4041,-4.2152;-.1206,-.4606,-3.7982;.4252,.9837,-3.8616;-2.4665,-1.6831,-1.5495;-2.4574,-1.6894,-.5506;-3.1291,-2.3277,-1.8167;3.5309,-.3214,2.2193;3.349,-.7607,1.3819;3.1032,.5518,2.1201;-.0366,-1.9582,-2.6761;-.931,-1.9407,-2.2614;.071,-2.8464,-3.0304;.221,-2.4364,1.5548;.3916,-3.3836,1.562;.6416,-2.0788,2.3804;1.9818,1.9563,1.927;2.2937,2.8637,2.0027;1.7078,1.8335,.9812;-2.4719,.8756,-2.63;-2.5955,-.0247,-2.2704;-1.7038,.7811,-3.2374;1.385,-1.341,3.6794;.845,-.5293,3.7303;-1.849,1.6296,-1.3206;2.206,-1.0431,3.2364;-1.5548,2.9831,-.5939; 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 1447.1787736385 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.910e-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:-1.4373,2.0317,-.5055;.6378,1.4683,2.9038;1.5682,1.833,-2.2081;1.5355,-1.2283,-.5475;1.0849,-1.6474,.2136;1.2031,1.4189,-.5506;.2377,1.6143,-.5388;1.0372,-1.538,-1.3312;1.2858,.4291,-.5331;-.0743,1.0445,3.4348;-.1594,1.5877,4.2248;1.6941,2.0245,-3.1637;1.3456,2.9138,-3.278;-2.3889,.9325,1.8496;-1.6056,.9829,2.4288;-2.1031,1.36,1.0187;-2.3996,-1.6841,1.0775;-2.4223,-.7426,1.3655;-1.4945,-1.9856,1.291;-.282,.4041,-4.2152;-.1206,-.4606,-3.7982;.4252,.9837,-3.8616;-2.4665,-1.6831,-1.5495;-2.4574,-1.6894,-.5506;-3.1291,-2.3277,-1.8167;3.5309,-.3214,2.2193;3.349,-.7607,1.3819;3.1032,.5518,2.1201;-.0366,-1.9582,-2.6761;-.931,-1.9407,-2.2614;.071,-2.8464,-3.0304;.221,-2.4364,1.5548;.3916,-3.3836,1.562;.6416,-2.0788,2.3804;1.9818,1.9563,1.927;2.2937,2.8637,2.0027;1.7078,1.8335,.9812;-2.4719,.8756,-2.63;-2.5955,-.0247,-2.2704;-1.7038,.7811,-3.2374;1.385,-1.341,3.6794;.845,-.5293,3.7303;-1.849,1.6296,-1.3206;2.206,-1.0431,3.2364;-1.5548,2.9831,-.5939; 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 3209 GEPOL Volume 1709.4074 GEPOL Surface-area 1319.7863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34656758 1447.17877364 -2591.52534122 -4464.23884422 1872.71350301 -0.10944624 -2281.46279393 1137.11622636 2.00635849 75.000138194609 75.000138194609 150.000276389218 -75.170937235223 -6.717224120671 -81.888161355894 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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