Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.9067,-.0369,-1.2852;-.2209,.1112,2.0356;1.5891,2.46,.9654;-2.3814,-2.3771,-1.2627;-2.7449,-2.2486,-.369;.4056,3.1887,-.0225;-.4023,3.2886,.5288;-1.5883,-2.9174,-1.113;.1925,2.4774,-.6314;.6724,-.1768,2.3089;1.2427,.6029,2.1662;2.2593,1.954,1.4857;2.6857,2.5944,2.0633;.1599,.7963,-3.6404;-.2801,.5014,-2.8122;.5073,-.0144,-4.0267;-1.873,3.2812,1.4956;-1.9823,2.3087,1.5018;-2.5477,3.5996,.89;-.7395,-3.1884,2.217;-.1839,-2.4496,2.4889;-.4111,-3.4259,1.3256;-2.9965,-1.887,1.4669;-2.2201,-2.3944,1.8044;-3.7516,-2.172,1.991;1.3041,-1.1585,-.1924;1.1111,-.8961,.736;2.0966,-.6242,-.4485;-1.8167,.5731,1.2864;-2.3707,-.2174,1.4546;-1.5287,.4696,.3551;.0914,-3.5643,-.3954;.654,-2.7607,-.4154;.6576,-4.2952,-.6618;3.3461,.5226,-.7028;3.0172,1.0598,-1.4557;3.1402,1.0591,.083;2.3687,2.0814,-2.7305;1.565,1.6271,-3.0757;-.0698,-.4157,-.9251;2.0266,2.8429,-2.2462;-1.493,-.8205,-1.3857; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.2416234946 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 3.239e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.9067,-.0369,-1.2852;-.2209,.1112,2.0356;1.5891,2.46,.9654;-2.3814,-2.3771,-1.2627;-2.7449,-2.2486,-.369;.4056,3.1887,-.0225;-.4023,3.2886,.5288;-1.5883,-2.9174,-1.113;.1925,2.4774,-.6314;.6724,-.1768,2.3089;1.2427,.6029,2.1662;2.2593,1.954,1.4857;2.6857,2.5944,2.0633;.1599,.7963,-3.6404;-.2801,.5014,-2.8122;.5073,-.0144,-4.0267;-1.873,3.2812,1.4956;-1.9823,2.3087,1.5018;-2.5477,3.5996,.89;-.7395,-3.1884,2.217;-.1839,-2.4496,2.4889;-.4111,-3.4259,1.3256;-2.9965,-1.887,1.4669;-2.2201,-2.3944,1.8044;-3.7516,-2.172,1.991;1.3041,-1.1585,-.1924;1.1111,-.8961,.736;2.0966,-.6242,-.4485;-1.8167,.5731,1.2864;-2.3707,-.2174,1.4546;-1.5287,.4696,.3551;.0914,-3.5643,-.3954;.654,-2.7607,-.4154;.6576,-4.2952,-.6618;3.3461,.5226,-.7028;3.0172,1.0598,-1.4557;3.1402,1.0591,.083;2.3687,2.0814,-2.7305;1.565,1.6271,-3.0757;-.0698,-.4157,-.9251;2.0266,2.8429,-2.2462;-1.493,-.8205,-1.3857; 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 2991 GEPOL Volume 1613.0421 GEPOL Surface-area 1254.6823 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04831997 1289.24162349 -2357.28994346 -4042.23401348 1684.94407002 -0.09753194 -2129.31960175 1061.27128178 2.00638577 70.000016943635 70.000016943635 140.000033887270 -70.148488112390 -6.262760072704 -76.411248185094 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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24.0317 24.1769 24.3044 24.7116 24.8910 25.2853 25.3843 25.5113 25.6047 25.8550 25.9234 26.0372 26.5855 26.6278 26.7458 26.9986 27.3799 27.4347 27.6758 27.8658 28.0735 28.2062 28.4667 28.6709 29.0335 29.1949 29.2433 29.6172 29.8635 30.2401 30.6107 30.7650 30.9028 31.2120 31.3065 31.6400 31.8471 32.1020 32.3789 32.7938 32.8691 32.9186 33.2960 33.5202 33.8911 33.9689 34.2956 34.6909 35.0190 35.2670 35.9986 36.7564 37.2983 37.4194 38.0530 38.4449 39.1771 39.5854 40.0298 40.4081 40.8546 46.1539 47.2940 47.7015 47.9334 48.0965 48.1361 48.2099 48.2856 48.3294 48.3470 48.4075 48.4159 48.4712 48.5110 48.5658 48.5868 48.5959 48.6407 48.6635 48.6800 48.7327 48.7574 48.7837 48.8404 48.8579 48.9123 48.9374 48.9765 49.0529 49.0894 49.1158 49.2171 49.3053 49.3868 49.4065 49.5110 49.8287 50.3410 50.8030 50.9390 51.1689 51.7584 51.9374 52.2789 53.0932 53.2583 53.5131 53.7072 54.2712 54.4368 54.6438 54.9507 55.3833 55.5759 56.1912 56.5733 67.7138 67.8078 68.1703 68.4600 68.7779 68.9109 69.4015 69.6157 69.7451 69.8540 70.3254 70.7949 71.5017 72.0293 73.4994 73.7870 73.9507 74.0629 74.6512 74.7215 74.8676 75.0876 75.1131 75.2004 75.4705 75.6509 75.8885 76.4220 686.3383 688.0475 689.4307 690.4177 692.0777 692.9320 693.6573 694.2147 695.0467 695.4450 695.6300 695.9634 696.5722 697.6565 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.933879 0.450430 0.468435 -0.929506 0.452101 -0.913404 0.459726 0.451382 0.455353 -0.943539 0.454231 -0.900200 0.467311 -0.915625 0.466240 0.458246 -0.910517 0.467022 0.459948 -0.912421 0.454473 0.460870 -0.898529 0.467431 0.470092 -0.942413 0.455492 0.464534 -0.929386 0.467451 0.460057 -0.897264 0.476538 0.471074 -0.946853 0.451683 0.448875 -0.919448 0.459087 0.463806 0.454981 0.456115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9339 0.5496 0.5316 8.9295 0.5479 8.9134 0.5403 0.5486 0.5446 8.9435 0.5458 8.9002 0.5327 8.9156 0.5338 0.5418 8.9105 0.5330 0.5401 8.9124 0.5455 0.5391 8.8985 0.5326 0.5299 8.9424 0.5445 0.5355 8.9294 0.5325 0.5399 8.8973 0.5235 0.5289 8.9469 0.5483 0.5511 8.9194 0.5409 0.5362 0.5450 0.5439 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9339 0.4504 0.4684 -0.9295 0.4521 -0.9134 0.4597 0.4514 0.4554 -0.9435 0.4542 -0.9002 0.4673 -0.9156 0.4662 0.4582 -0.9105 0.4670 0.4599 -0.9124 0.4545 0.4609 -0.8985 0.4674 0.4701 -0.9424 0.4555 0.4645 -0.9294 0.4675 0.4601 -0.8973 0.4765 0.4711 -0.9469 0.4517 0.4489 -0.9194 0.4591 0.4638 0.4550 0.4561 1.6570 0.8219 0.8053 1.6136 0.8167 1.6315 0.8173 0.8144 0.7846 1.6047 0.8173 1.6821 0.7668 1.6292 0.8075 0.7742 1.6362 0.8034 0.7732 1.6330 0.7909 0.8119 1.6868 0.8062 0.7647 1.6419 0.8198 0.8158 1.6588 0.8057 0.8112 1.6868 0.7913 0.7641 1.5972 0.8245 0.8198 1.6201 0.8170 0.8099 0.7815 0.8197 1.6570 0.8219 0.8053 1.6136 0.8167 1.6315 0.8173 0.8144 0.7846 1.6047 0.8173 1.6821 0.7668 1.6292 0.8075 0.7742 1.6362 0.8034 0.7732 1.6330 0.7909 0.8119 1.6868 0.8062 0.7647 1.6419 0.8198 0.8158 1.6588 0.8057 0.8112 1.6868 0.7913 0.7641 1.5972 0.8245 0.8198 1.6201 0.8170 0.8099 0.7815 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1469 0.1375 0.6396 0.6609 0.6806 0.1391 0.1665 0.6342 0.7020 0.7125 0.1571 0.1145 0.6575 0.7626 0.1601 0.1014 0.6850 0.1615 0.1293 0.7648 0.1160 0.6587 0.7750 0.1622 0.6724 0.7739 0.1291 0.7575 0.6745 0.1651 0.1371 0.6370 0.7621 0.1365 0.6521 0.6352 0.1319 0.1622 0.1789 0.6662 0.6665 0.6528 0.7614 0.6695 0.7020 0.1553 0.6550 0.7711 0 14 0 30 0 39 0 41 1 9 1 28 2 5 2 11 3 4 3 7 3 41 4 22 5 6 5 8 6 16 7 31 9 10 9 26 10 11 11 12 11 36 13 14 13 15 13 38 16 17 16 18 17 28 19 20 19 21 19 23 21 31 22 23 22 24 22 29 25 26 25 27 25 32 25 39 27 34 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 40 -0.019077238 -1067.933349346390 -0.91343 -0.30980 -1.22323 -0.55429 -0.14753 -0.70182 0.63784 0.14435 0.78219 1.61265 4.09904 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.9043,-.0376,-1.2843;-.2187,.1119,2.0357;1.5894,2.4606,.9674;-2.3799,-2.3755,-1.2655;-2.7441,-2.2485,-.3714;.4067,3.1935,-.0174;-.4091,3.2817,.525;-1.5873,-2.9158,-1.1134;.203,2.4902,-.6425;.6734,-.1782,2.3115;1.244,.6017,2.1686;2.2587,1.953,1.4872;2.6869,2.5933,2.0637;.1558,.7971,-3.6425;-.2841,.5002,-2.8149;.5045,-.0119,-4.0299;-1.873,3.2828,1.4979;-1.9844,2.31,1.5005;-2.5474,3.6025,.891;-.7435,-3.1895,2.218;-.187,-2.4518,2.4906;-.4132,-3.4237,1.3266;-2.9975,-1.8888,1.4657;-2.2208,-2.3932,1.8064;-3.7523,-2.174,1.9898;1.3054,-1.1586,-.1902;1.1122,-.8974,.7379;2.0966,-.6228,-.4466;-1.814,.5714,1.2868;-2.3688,-.2187,1.4549;-1.5259,.4672,.3564;.0921,-3.5651,-.3953;.6567,-2.7629,-.4156;.6575,-4.2972,-.6598;3.3455,.523,-.7027;3.0143,1.0614,-1.4547;3.1389,1.0603,.0827;2.3666,2.0803,-2.7338;1.5603,1.6264,-3.0717;-.0673,-.4177,-.9252;2.0288,2.84,-2.2489;-1.4905,-.8209,-1.3862; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.9620953820 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 3.244e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.9043,-.0376,-1.2843;-.2187,.1119,2.0357;1.5894,2.4606,.9674;-2.3799,-2.3755,-1.2655;-2.7441,-2.2485,-.3714;.4067,3.1935,-.0174;-.4091,3.2817,.525;-1.5873,-2.9158,-1.1134;.203,2.4902,-.6425;.6734,-.1782,2.3115;1.244,.6017,2.1686;2.2587,1.953,1.4872;2.6869,2.5933,2.0637;.1558,.7971,-3.6425;-.2841,.5002,-2.8149;.5045,-.0119,-4.0299;-1.873,3.2828,1.4979;-1.9844,2.31,1.5005;-2.5474,3.6025,.891;-.7435,-3.1895,2.218;-.187,-2.4518,2.4906;-.4132,-3.4237,1.3266;-2.9975,-1.8888,1.4657;-2.2208,-2.3932,1.8064;-3.7523,-2.174,1.9898;1.3054,-1.1586,-.1902;1.1122,-.8974,.7379;2.0966,-.6228,-.4466;-1.814,.5714,1.2868;-2.3688,-.2187,1.4549;-1.5259,.4672,.3564;.0921,-3.5651,-.3953;.6567,-2.7629,-.4156;.6575,-4.2972,-.6598;3.3455,.523,-.7027;3.0143,1.0614,-1.4547;3.1389,1.0603,.0827;2.3666,2.0803,-2.7338;1.5603,1.6264,-3.0717;-.0673,-.4177,-.9252;2.0288,2.84,-2.2489;-1.4905,-.8209,-1.3862; 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 2991 GEPOL Volume 1613.1085 GEPOL Surface-area 1254.8572 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04828246 1288.96209538 -2357.01037784 -4041.67057410 1684.66019626 -0.09788642 -2129.32184153 1061.27355907 2.00638358 70.000015253702 70.000015253702 140.000030507404 -70.148581188946 -6.262711590940 -76.411292779886 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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69.7588 69.8666 70.3416 70.8094 71.5175 72.0469 73.4697 73.7701 73.9318 74.0218 74.6431 74.7327 74.8470 75.0608 75.1333 75.1795 75.4644 75.6269 75.8840 76.4225 686.3418 688.0425 689.4230 690.4166 692.0844 692.9397 693.6562 694.2085 695.0805 695.4539 695.6358 695.9748 696.5762 697.6591 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934080 0.450352 0.468475 -0.929270 0.452041 -0.913883 0.459615 0.451345 0.455454 -0.943688 0.454168 -0.900153 0.467266 -0.915632 0.466224 0.458233 -0.910108 0.467023 0.460135 -0.912067 0.454498 0.460764 -0.898682 0.467474 0.469966 -0.942406 0.455389 0.464513 -0.929149 0.467276 0.459947 -0.897129 0.476466 0.471069 -0.946669 0.451533 0.448877 -0.919168 0.458945 0.463702 0.455204 0.456130 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9341 0.5496 0.5315 8.9293 0.5480 8.9139 0.5404 0.5487 0.5445 8.9437 0.5458 8.9002 0.5327 8.9156 0.5338 0.5418 8.9101 0.5330 0.5399 8.9121 0.5455 0.5392 8.8987 0.5325 0.5300 8.9424 0.5446 0.5355 8.9291 0.5327 0.5401 8.8971 0.5235 0.5289 8.9467 0.5485 0.5511 8.9192 0.5411 0.5363 0.5448 0.5439 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9341 0.4504 0.4685 -0.9293 0.4520 -0.9139 0.4596 0.4513 0.4555 -0.9437 0.4542 -0.9002 0.4673 -0.9156 0.4662 0.4582 -0.9101 0.4670 0.4601 -0.9121 0.4545 0.4608 -0.8987 0.4675 0.4700 -0.9424 0.4554 0.4645 -0.9291 0.4673 0.4599 -0.8971 0.4765 0.4711 -0.9467 0.4515 0.4489 -0.9192 0.4589 0.4637 0.4552 0.4561 1.6567 0.8219 0.8053 1.6139 0.8167 1.6305 0.8175 0.8143 0.7845 1.6046 0.8173 1.6822 0.7669 1.6292 0.8075 0.7742 1.6370 0.8033 0.7730 1.6335 0.7907 0.8119 1.6865 0.8062 0.7648 1.6417 0.8200 0.8159 1.6590 0.8058 0.8114 1.6868 0.7912 0.7641 1.5975 0.8245 0.8197 1.6206 0.8172 0.8101 0.7811 0.8196 1.6567 0.8219 0.8053 1.6139 0.8167 1.6305 0.8175 0.8143 0.7845 1.6046 0.8173 1.6822 0.7669 1.6292 0.8075 0.7742 1.6370 0.8033 0.7730 1.6335 0.7907 0.8119 1.6865 0.8062 0.7648 1.6417 0.8200 0.8159 1.6590 0.8058 0.8114 1.6868 0.7912 0.7641 1.5975 0.8245 0.8197 1.6206 0.8172 0.8101 0.7811 0.8196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1469 0.1378 0.6396 0.6608 0.6806 0.1393 0.1666 0.6342 0.7022 0.7127 0.1572 0.1144 0.6568 0.7626 0.1608 0.1013 0.6851 0.1614 0.1293 0.7648 0.1160 0.6588 0.7750 0.1622 0.6727 0.7738 0.1287 0.7577 0.6748 0.1653 0.1368 0.6369 0.7623 0.1364 0.6523 0.6350 0.1315 0.1623 0.1791 0.6666 0.6665 0.6533 0.7614 0.6697 0.7020 0.1553 0.6553 0.7712 0 14 0 30 0 39 0 41 1 9 1 28 2 5 2 11 3 4 3 7 3 41 4 22 5 6 5 8 6 16 7 31 9 10 9 26 10 11 11 12 11 36 13 14 13 15 13 38 16 17 16 18 17 28 19 20 19 21 19 23 21 31 22 23 22 24 22 29 25 26 25 27 25 32 25 39 27 34 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 40 -0.019067554 -1067.933376061258 -0.90864 -0.30929 -1.21793 -0.55324 -0.14606 -0.69930 0.62044 0.14551 0.76595 1.59971 4.06613 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.899,-.0387,-1.2831;-.2157,.1093,2.0394;1.587,2.4621,.9714;-2.377,-2.3731,-1.2702;-2.7417,-2.2476,-.3758;.4108,3.204,-.014;-.409,3.2781,.5255;-1.5853,-2.914,-1.1152;.2152,2.5109,-.6554;.6762,-.1807,2.3174;1.2448,.6007,2.1721;2.2569,1.952,1.4883;2.688,2.5913,2.0637;.1462,.8004,-3.6456;-.2899,.5006,-2.817;.4956,-.0062,-4.0363;-1.8713,3.2844,1.4945;-1.9871,2.3118,1.5015;-2.5489,3.6021,.889;-.7504,-3.1908,2.2217;-.1919,-2.4539,2.4925;-.4186,-3.4238,1.3305;-2.9993,-1.8902,1.464;-2.2245,-2.3991,1.8023;-3.7547,-2.1762,1.9866;1.3083,-1.1595,-.1867;1.1147,-.9,.7415;2.0984,-.6222,-.4429;-1.8079,.5691,1.2884;-2.365,-.2197,1.4552;-1.5199,.4645,.3584;.0929,-3.567,-.3935;.66,-2.7668,-.4147;.6573,-4.301,-.6549;3.3442,.5244,-.7018;3.0103,1.0624,-1.4537;3.1361,1.064,.0819;2.3629,2.0776,-2.7365;1.5573,1.6232,-3.074;-.062,-.4192,-.9233;2.0253,2.8372,-2.2544;-1.485,-.8219,-1.3855; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.5211354564 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 3.239e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.899,-.0387,-1.2831;-.2157,.1093,2.0394;1.587,2.4621,.9714;-2.377,-2.3731,-1.2702;-2.7417,-2.2476,-.3758;.4108,3.204,-.014;-.409,3.2781,.5255;-1.5853,-2.914,-1.1152;.2152,2.5109,-.6554;.6762,-.1807,2.3174;1.2448,.6007,2.1721;2.2569,1.952,1.4883;2.688,2.5913,2.0637;.1462,.8004,-3.6456;-.2899,.5006,-2.817;.4956,-.0062,-4.0363;-1.8713,3.2844,1.4945;-1.9871,2.3118,1.5015;-2.5489,3.6021,.889;-.7504,-3.1908,2.2217;-.1919,-2.4539,2.4925;-.4186,-3.4238,1.3305;-2.9993,-1.8902,1.464;-2.2245,-2.3991,1.8023;-3.7547,-2.1762,1.9866;1.3083,-1.1595,-.1867;1.1147,-.9,.7415;2.0984,-.6222,-.4429;-1.8079,.5691,1.2884;-2.365,-.2197,1.4552;-1.5199,.4645,.3584;.0929,-3.567,-.3935;.66,-2.7668,-.4147;.6573,-4.301,-.6549;3.3442,.5244,-.7018;3.0103,1.0624,-1.4537;3.1361,1.064,.0819;2.3629,2.0776,-2.7365;1.5573,1.6232,-3.074;-.062,-.4192,-.9233;2.0253,2.8372,-2.2544;-1.485,-.8219,-1.3855; 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 2993 GEPOL Volume 1613.3393 GEPOL Surface-area 1255.0068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04822143 1288.52113546 -2356.56935689 -4040.80072630 1684.23136942 -0.09806969 -2129.32029489 1061.27207346 2.00638493 70.000018294509 70.000018294509 140.000036589017 -70.148111150303 -6.262592533155 -76.410703683458 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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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9344 0.5497 0.5315 8.9288 0.5481 8.9143 0.5403 0.5487 0.5446 8.9439 0.5460 8.9001 0.5328 8.9158 0.5338 0.5418 8.9093 0.5331 0.5397 8.9115 0.5454 0.5393 8.8990 0.5325 0.5302 8.9423 0.5448 0.5355 8.9288 0.5330 0.5403 8.8969 0.5237 0.5290 8.9466 0.5486 0.5511 8.9189 0.5412 0.5364 0.5443 0.5439 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9344 0.4503 0.4685 -0.9288 0.4519 -0.9143 0.4597 0.4513 0.4554 -0.9439 0.4540 -0.9001 0.4672 -0.9158 0.4662 0.4582 -0.9093 0.4669 0.4603 -0.9115 0.4546 0.4607 -0.8990 0.4675 0.4698 -0.9423 0.4552 0.4645 -0.9288 0.4670 0.4597 -0.8969 0.4763 0.4710 -0.9466 0.4514 0.4489 -0.9189 0.4588 0.4636 0.4557 0.4561 1.6563 0.8219 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0.6853 0.1612 0.1293 0.7649 0.1163 0.6587 0.7750 0.1621 0.6734 0.7737 0.1280 0.7578 0.6754 0.1656 0.1362 0.6365 0.7625 0.1360 0.6528 0.6348 0.1309 0.1626 0.1793 0.6672 0.6667 0.6541 0.7615 0.6698 0.7018 0.1551 0.6558 0.7709 0 14 0 30 0 39 0 41 1 9 1 28 2 5 2 11 3 4 3 7 3 41 4 22 5 6 5 8 6 16 7 31 9 10 9 26 10 11 11 12 11 36 13 14 13 15 13 38 16 17 16 18 17 28 19 20 19 21 19 23 21 31 22 23 22 24 22 29 25 26 25 27 25 32 25 39 27 34 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 40 -0.019049281 -1067.933403545456 -0.91237 -0.30966 -1.22202 -0.56372 -0.14348 -0.70721 0.60151 0.14729 0.74880 1.59818 4.06225 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.4891;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.4611;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0998,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3598;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.7379;1.5533,1.6232,-3.0751;-.0585,-.4202,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.3146543291 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 3.238e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.4891;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.4611;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0998,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3598;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.7379;1.5533,1.6232,-3.0751;-.0585,-.4202,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; 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 2992 GEPOL Volume 1613.3892 GEPOL Surface-area 1255.0940 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04819461 1288.31465433 -2356.36284894 -4040.39715001 1684.03430107 -0.09806603 -2129.31706087 1061.26886626 2.00638795 70.000018805898 70.000018805898 140.000037611796 -70.147851016511 -6.262549073270 -76.410400089782 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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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9344 0.5498 0.5315 8.9287 0.5481 8.9142 0.5403 0.5487 0.5447 8.9439 0.5461 8.9001 0.5328 8.9159 0.5338 0.5419 8.9091 0.5331 0.5397 8.9113 0.5454 0.5394 8.8991 0.5325 0.5303 8.9423 0.5449 0.5354 8.9287 0.5331 0.5403 8.8968 0.5238 0.5290 8.9465 0.5486 0.5512 8.9191 0.5412 0.5365 0.5441 0.5439 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9344 0.4502 0.4685 -0.9287 0.4519 -0.9142 0.4597 0.4513 0.4553 -0.9439 0.4539 -0.9001 0.4672 -0.9159 0.4662 0.4581 -0.9091 0.4669 0.4603 -0.9113 0.4546 0.4606 -0.8991 0.4675 0.4697 -0.9423 0.4551 0.4646 -0.9287 0.4669 0.4597 -0.8968 0.4762 0.4710 -0.9465 0.4514 0.4488 -0.9191 0.4588 0.4635 0.4559 0.4561 1.6563 0.8220 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0.6854 0.1610 0.1292 0.7649 0.1165 0.6586 0.7751 0.1620 0.6737 0.7737 0.1278 0.7578 0.6757 0.1657 0.1361 0.6364 0.7626 0.1358 0.6531 0.6346 0.1306 0.1627 0.1794 0.6675 0.6666 0.6544 0.7615 0.6699 0.7017 0.1550 0.6558 0.7708 0 14 0 30 0 39 0 41 1 9 1 28 2 5 2 11 3 4 3 7 3 41 4 22 5 6 5 8 6 16 7 31 9 10 9 26 10 11 11 12 11 36 13 14 13 15 13 38 16 17 16 18 17 28 19 20 19 21 19 23 21 31 22 23 22 24 22 29 25 26 25 27 25 32 25 39 27 34 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 40 -0.019038848 -1067.933418991325 -0.90829 -0.31013 -1.21842 -0.55648 -0.14302 -0.69950 0.59719 0.14764 0.74483 1.59016 4.04186 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.4891;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.4611;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0998,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3598;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.7379;1.5533,1.6232,-3.0751;-.0585,-.4202,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.3146543291 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 3.238e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.4891;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.4611;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0998,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3598;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.7379;1.5533,1.6232,-3.0751;-.0585,-.4202,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; 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 2992 GEPOL Volume 1613.3892 GEPOL Surface-area 1255.0940 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04821050 1288.31465433 -2356.36286483 -4040.39801899 1684.03515416 -0.09806673 -2129.31811630 1061.26990580 2.00638698 70.000018808826 70.000018808826 140.000037617652 -70.147880186268 -6.262549964392 -76.410430150660 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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