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:-2.1406,3.7528,-1.4451;.2545,3.0372,.6784;2.2279,2.1238,1.1678;3.5123,-.8213,-.0742;4.4559,-.9112,-.2388;2.5111,1.1321,-1.6548;2.4758,1.8474,-.9958;3.2012,-.1239,-.7024;1.5947,.7823,-1.6454;-.7224,3.0359,.7553;-.9594,2.1081,.6665;2.0148,2.8594,.5389;2.538,3.6124,.8311;-2.3376,1.0506,-2.0449;-2.3301,2.0079,-1.8372;-2.8108,.6224,-1.3063;-2.1514,-2.7941,-.1823;-1.552,-2.7369,-.9514;-1.5453,-2.9244,.5606;-2.3354,.4298,2.5093;-2.2927,1.3892,2.4589;-2.7977,.1642,1.6854;-3.3529,-.4026,.1195;-4.2957,-.5972,.1084;-2.9034,-1.2775,.004;2.0655,-3.193,-.4532;2.5839,-2.3705,-.3531;1.4125,-2.9968,-1.1487;.0316,.047,-1.3174;-.8149,.4794,-1.5972;-.0195,-.0538,-.3414;.259,-3.0389,1.5446;.6336,-3.3527,2.3733;.9656,-3.1554,.8633;.0718,-.3374,1.4301;.1132,-1.316,1.5241;-.7549,-.0559,1.879;-.1332,-2.498,-2.0823;-.0621,-1.5319,-1.8797;-.2321,-2.5603,-3.0374;2.483,.7212,2.0891;3.0064,.1938,1.4603;-1.5251,4.0607,-2.1164;1.5804,.3491,1.9815;-1.5813,3.5969,-.6538; 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 1466.3131006304 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 3.073e-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 0.014 sec Total time needed 0.028 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:-2.1406,3.7528,-1.4451;.2545,3.0372,.6784;2.2279,2.1238,1.1678;3.5123,-.8213,-.0742;4.4559,-.9112,-.2388;2.5111,1.1321,-1.6548;2.4758,1.8474,-.9958;3.2012,-.1239,-.7024;1.5947,.7823,-1.6454;-.7224,3.0359,.7553;-.9594,2.1081,.6665;2.0148,2.8594,.5389;2.538,3.6124,.8311;-2.3376,1.0506,-2.0449;-2.3301,2.0079,-1.8372;-2.8108,.6224,-1.3063;-2.1514,-2.7941,-.1823;-1.552,-2.7369,-.9514;-1.5453,-2.9244,.5606;-2.3354,.4298,2.5093;-2.2927,1.3892,2.4589;-2.7977,.1642,1.6854;-3.3529,-.4026,.1195;-4.2957,-.5972,.1084;-2.9034,-1.2775,.004;2.0655,-3.193,-.4532;2.5839,-2.3705,-.3531;1.4125,-2.9968,-1.1487;.0316,.047,-1.3174;-.8149,.4794,-1.5972;-.0195,-.0538,-.3414;.259,-3.0389,1.5446;.6336,-3.3527,2.3733;.9656,-3.1554,.8633;.0718,-.3374,1.4301;.1132,-1.316,1.5241;-.7549,-.0559,1.879;-.1332,-2.498,-2.0823;-.0621,-1.5319,-1.8797;-.2321,-2.5603,-3.0374;2.483,.7212,2.0891;3.0064,.1938,1.4603;-1.5251,4.0607,-2.1164;1.5804,.3491,1.9815;-1.5813,3.5969,-.6538; 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 3222 GEPOL Volume 1725.2591 GEPOL Surface-area 1336.4340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34219987 1466.31310063 -2610.65530050 -4501.77074580 1891.11544530 -0.10127097 -2281.43940894 1137.09720907 2.00637148 74.999746524058 74.999746524058 149.999493048116 -75.162567146221 -6.712371568460 -81.874938714681 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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3.6751 4.3169 4.4683 4.6122 4.7346 5.4275 5.9739 6.1784 6.3052 6.4853 6.8471 6.9970 7.7716 8.1380 8.2648 8.5772 8.7486 8.8852 9.0503 9.3897 9.4323 9.5896 9.6716 9.7992 9.9101 9.9364 10.1080 10.2194 21.7577 21.9540 22.3273 22.6562 22.8177 23.1996 23.2750 23.3776 23.6665 23.9083 24.1906 24.3020 24.4359 24.7385 24.8860 25.0661 25.1977 25.2986 25.4856 25.6159 25.8605 25.9521 26.0494 26.3134 26.9199 27.1297 27.3116 27.5127 27.6922 27.7979 28.0070 28.1305 28.1905 28.6978 28.8356 28.9217 29.3010 29.4002 29.6780 30.1410 30.3601 30.4972 30.6787 31.1141 31.3365 31.5017 31.6467 31.8348 31.9056 31.9726 32.1568 32.2707 32.4354 32.8546 33.0781 33.4234 33.5166 33.6356 33.7720 34.0457 34.2219 34.6284 34.8609 35.0486 35.5961 36.3275 37.2878 37.5952 37.9915 38.4687 38.8444 39.2276 39.7613 40.4511 40.9211 46.7852 47.1237 47.5005 47.7952 48.0624 48.1333 48.1746 48.1810 48.2253 48.3017 48.3331 48.3486 48.4271 48.4324 48.4594 48.4987 48.5163 48.5374 48.5770 48.6649 48.6765 48.7187 48.7434 48.7650 48.8454 48.8572 48.9111 48.9236 48.9801 49.0003 49.0112 49.0747 49.1802 49.1972 49.2913 49.3377 49.5258 49.5498 49.7212 50.1647 50.5768 50.6424 51.5358 51.8737 52.3636 52.8239 53.0779 53.3412 53.4079 53.6582 53.7210 54.0054 54.0972 54.3879 54.5944 54.9094 55.2478 55.4384 55.7608 56.7311 67.7379 67.9266 68.5791 68.6554 69.1013 69.1943 69.2898 69.5176 69.8653 70.0706 70.1771 70.4077 70.7394 71.6525 73.0165 74.0955 74.2527 74.3634 74.4706 74.5549 74.6375 74.7333 74.9098 75.1987 75.2867 75.4332 75.5062 75.7424 75.9950 76.4326 687.3940 688.5729 688.8985 689.5437 690.7490 692.9484 693.1237 694.2626 695.0002 695.2476 695.8653 696.0066 696.3578 696.6858 698.2556 -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 -0.916062 0.462156 0.465400 -0.898448 0.466272 -0.941535 0.448400 0.462563 0.459215 -0.917794 0.452164 -0.900319 0.467790 -0.947448 0.449742 0.454981 -0.924388 0.456314 0.455017 -0.912161 0.457459 0.463571 -0.895752 0.469695 0.473405 -0.941101 0.454371 0.452386 -0.941653 0.465585 0.466776 -0.904928 0.467183 0.463912 -0.938176 0.466310 0.461650 -0.904098 0.473788 0.466592 -0.941549 0.447484 0.456731 0.459088 0.459412 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 8.9161 0.5378 0.5346 8.8984 0.5337 8.9415 0.5516 0.5374 0.5408 8.9178 0.5478 8.9003 0.5322 8.9474 0.5503 0.5450 8.9244 0.5437 0.5450 8.9122 0.5425 0.5364 8.8958 0.5303 0.5266 8.9411 0.5456 0.5476 8.9417 0.5344 0.5332 8.9049 0.5328 0.5361 8.9382 0.5337 0.5384 8.9041 0.5262 0.5334 8.9415 0.5525 0.5433 0.5409 0.5406 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 -0.9161 0.4622 0.4654 -0.8984 0.4663 -0.9415 0.4484 0.4626 0.4592 -0.9178 0.4522 -0.9003 0.4678 -0.9474 0.4497 0.4550 -0.9244 0.4563 0.4550 -0.9122 0.4575 0.4636 -0.8958 0.4697 0.4734 -0.9411 0.4544 0.4524 -0.9417 0.4656 0.4668 -0.9049 0.4672 0.4639 -0.9382 0.4663 0.4616 -0.9041 0.4738 0.4666 -0.9415 0.4475 0.4567 0.4591 0.4594 1.6219 0.8132 0.8102 1.6821 0.7671 1.6062 0.8204 0.8139 0.8112 1.6239 0.7930 1.6842 0.7664 1.5975 0.8271 0.8138 1.6236 0.8159 0.8048 1.6347 0.7802 0.8080 1.6966 0.7636 0.8015 1.6018 0.8180 0.8164 1.6495 0.8146 0.8061 1.6664 0.7669 0.8116 1.6510 0.8077 0.8143 1.6792 0.7979 0.7682 1.6060 0.8206 0.7757 0.8128 0.8136 1.6219 0.8132 0.8102 1.6821 0.7671 1.6062 0.8204 0.8139 0.8112 1.6239 0.7930 1.6842 0.7664 1.5975 0.8271 0.8138 1.6236 0.8159 0.8048 1.6347 0.7802 0.8080 1.6966 0.7636 0.8015 1.6018 0.8180 0.8164 1.6495 0.8146 0.8061 1.6664 0.7669 0.8116 1.6510 0.8077 0.8143 1.6792 0.7979 0.7682 1.6060 0.8206 0.7757 0.8128 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1526 0.7771 0.6640 0.6708 0.1423 0.6235 0.1819 0.7663 0.6318 0.1306 0.1157 0.7052 0.1780 0.6767 0.1148 0.1365 0.7563 0.1495 0.7645 0.6737 0.6893 0.1867 0.1234 0.6843 0.7270 0.1688 0.1320 0.7693 0.6660 0.1590 0.1409 0.7626 0.6284 0.6865 0.6968 0.1750 0.1198 0.6239 0.6538 0.1661 0.1432 0.7645 0.6350 0.1558 0.6446 0.6518 0.1426 0.6250 0.7656 0.7059 0.6717 0 14 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 44 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020970385 -1144.218912090984 0.84553 -0.15564 0.68989 0.43561 -0.12820 0.30741 -0.02338 0.12098 0.09760 0.76156 1.93573 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:-2.1396,3.7531,-1.4487;.2552,3.0368,.6714;2.2296,2.1239,1.1677;3.5123,-.8209,-.0746;4.4563,-.9101,-.2388;2.5113,1.1319,-1.6552;2.4756,1.848,-.9969;3.2002,-.1255,-.7044;1.595,.7815,-1.6458;-.7219,3.036,.7568;-.9624,2.1076,.6747;2.0155,2.8592,.539;2.5382,3.6128,.8306;-2.3379,1.0509,-2.0445;-2.3287,2.0079,-1.8352;-2.8113,.6222,-1.3066;-2.1511,-2.7934,-.1817;-1.5517,-2.7365,-.9509;-1.545,-2.9238,.5612;-2.3354,.4273,2.5089;-2.2969,1.3881,2.4668;-2.798,.1651,1.6838;-3.3532,-.4025,.1188;-4.2961,-.5967,.108;-2.9044,-1.2777,.0015;2.0654,-3.1926,-.4527;2.584,-2.3703,-.3524;1.4124,-2.9962,-1.1483;.0312,.0474,-1.3181;-.8151,.4797,-1.5991;-.0205,-.0528,-.342;.259,-3.0388,1.5452;.6341,-3.3521,2.3739;.9648,-3.1569,.8632;.0718,-.3374,1.4291;.1151,-1.316,1.5239;-.755,-.056,1.8782;-.1332,-2.4978,-2.0822;-.06,-1.5317,-1.8795;-.2318,-2.5601,-3.0373;2.4832,.7215,2.0887;3.0065,.1927,1.4607;-1.5184,4.0589,-2.1163;1.5802,.3502,1.9806;-1.587,3.5971,-.6516; 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 1466.2621240015 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 3.073e-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 0.029 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:-2.1396,3.7531,-1.4487;.2552,3.0368,.6714;2.2296,2.1239,1.1677;3.5123,-.8209,-.0746;4.4563,-.9101,-.2388;2.5113,1.1319,-1.6552;2.4756,1.848,-.9969;3.2002,-.1255,-.7044;1.595,.7815,-1.6458;-.7219,3.036,.7568;-.9624,2.1076,.6747;2.0155,2.8592,.539;2.5382,3.6128,.8306;-2.3379,1.0509,-2.0445;-2.3287,2.0079,-1.8352;-2.8113,.6222,-1.3066;-2.1511,-2.7934,-.1817;-1.5517,-2.7365,-.9509;-1.545,-2.9238,.5612;-2.3354,.4273,2.5089;-2.2969,1.3881,2.4668;-2.798,.1651,1.6838;-3.3532,-.4025,.1188;-4.2961,-.5967,.108;-2.9044,-1.2777,.0015;2.0654,-3.1926,-.4527;2.584,-2.3703,-.3524;1.4124,-2.9962,-1.1483;.0312,.0474,-1.3181;-.8151,.4797,-1.5991;-.0205,-.0528,-.342;.259,-3.0388,1.5452;.6341,-3.3521,2.3739;.9648,-3.1569,.8632;.0718,-.3374,1.4291;.1151,-1.316,1.5239;-.755,-.056,1.8782;-.1332,-2.4978,-2.0822;-.06,-1.5317,-1.8795;-.2318,-2.5601,-3.0373;2.4832,.7215,2.0887;3.0065,.1927,1.4607;-1.5184,4.0589,-2.1163;1.5802,.3502,1.9806;-1.587,3.5971,-.6516; 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 3223 GEPOL Volume 1725.3584 GEPOL Surface-area 1336.4078 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34224085 1466.26212400 -2610.60436485 -4501.68706949 1891.08270464 -0.10120333 -2281.42640356 1137.08416271 2.00638306 74.999745360545 74.999745360545 149.999490721090 -75.161046677997 -6.712288865049 -81.873335543046 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 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020967851 -1144.218942714066 0.84096 -0.15653 0.68444 0.43488 -0.12836 0.30652 -0.01399 0.12222 0.10823 0.75771 1.92594 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:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2015,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0369,.7592;-.9658,2.1083,.6832;2.0148,2.859,.5374;2.538,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.4721;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7219,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5811,3.5933,-.655; 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 1466.2794251465 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 3.070e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 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:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2015,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0369,.7592;-.9658,2.1083,.6832;2.0148,2.859,.5374;2.538,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.4721;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7219,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5811,3.5933,-.655; 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 3221 GEPOL Volume 1725.3913 GEPOL Surface-area 1336.2795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34226329 1466.27942515 -2610.62168843 -4501.73589269 1891.11420426 -0.10124921 -2281.42096502 1137.07870173 2.00638791 74.999746903396 74.999746903396 149.999493806791 -75.160367444508 -6.712279689147 -81.872647133655 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 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020966551 -1144.218948232510 0.83892 -0.15793 0.68099 0.43631 -0.12817 0.30814 -0.00131 0.12338 0.12207 0.75736 1.92506 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:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2015,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0369,.7592;-.9658,2.1083,.6832;2.0148,2.859,.5374;2.538,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.4721;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7219,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5811,3.5933,-.655; 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 1466.2794251465 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 3.070e-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 0.013 sec Total time needed 0.028 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:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2015,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0369,.7592;-.9658,2.1083,.6832;2.0148,2.859,.5374;2.538,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.4721;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7219,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5811,3.5933,-.655; 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 3221 GEPOL Volume 1725.3913 GEPOL Surface-area 1336.2795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34228258 1466.27942515 -2610.62170773 -4501.73716314 1891.11545541 -0.10124924 -2281.42229758 1137.08001500 2.00638677 74.999746904598 74.999746904598 149.999493809196 -75.160404191699 -6.712281045108 -81.872685236806 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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