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:2.0754,-.997,-2.3518;2.291,1.8071,-1.2195;-.9899,-.9948,-1.3594;.9525,2.3796,2.3213;1.6543,2.124,1.6892;-.5958,2.438,-1.8001;-.8344,3.0403,-2.512;.2599,2.7944,1.7732;.3577,2.1945,-1.9502;1.9391,1.7725,-2.1312;1.9658,.8201,-2.3475;-.3216,-1.7264,-1.3854;-.8519,-2.5443,-1.4773;3.0867,-1.1148,.2957;2.2936,-1.4936,.7212;2.8815,-1.1622,-.6554;-2.1178,-3.8429,-1.2748;-2.2357,-3.6115,-.3307;-2.8481,-3.397,-1.7161;.5812,-2.0874,1.2113;.3206,-1.3002,1.7337;.2651,-1.9092,.2996;-2.5884,.8462,1.3596;-1.8548,.4396,1.8563;-2.2601,1.7435,1.1824;-1.1757,3.2308,.7218;-.9429,3.0216,-.2102;-1.5365,4.1229,.7096;-2.1576,.2018,-1.3173;-2.3526,.338,-.3676;-1.644,.994,-1.5703;-2.24,-2.9953,1.3771;-1.2936,-2.7955,1.4468;-2.6523,-2.1314,1.2699;2.8436,1.5577,.4933;3.7263,1.9139,.6373;2.9518,.5727,.4873;-.2668,.0419,2.6981;.2208,.902,2.6055;1.1788,-1.3239,-2.111;-.31,-.1375,3.6433;2.3405,-1.4889,-3.1353; 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 1289.6624768633 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 2.993e-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:2.0754,-.997,-2.3518;2.291,1.8071,-1.2195;-.9899,-.9948,-1.3594;.9525,2.3796,2.3213;1.6543,2.124,1.6892;-.5958,2.438,-1.8001;-.8344,3.0403,-2.512;.2599,2.7944,1.7732;.3577,2.1945,-1.9502;1.9391,1.7725,-2.1312;1.9658,.8201,-2.3475;-.3216,-1.7264,-1.3854;-.8519,-2.5443,-1.4773;3.0867,-1.1148,.2957;2.2936,-1.4936,.7212;2.8815,-1.1622,-.6554;-2.1178,-3.8429,-1.2748;-2.2357,-3.6115,-.3307;-2.8481,-3.397,-1.7161;.5812,-2.0874,1.2113;.3206,-1.3002,1.7337;.2651,-1.9092,.2996;-2.5884,.8462,1.3596;-1.8548,.4396,1.8563;-2.2601,1.7435,1.1824;-1.1757,3.2308,.7218;-.9429,3.0216,-.2102;-1.5365,4.1229,.7096;-2.1576,.2018,-1.3173;-2.3526,.338,-.3676;-1.644,.994,-1.5703;-2.24,-2.9953,1.3771;-1.2936,-2.7955,1.4468;-2.6523,-2.1314,1.2699;2.8436,1.5577,.4933;3.7263,1.9139,.6373;2.9518,.5727,.4873;-.2668,.0419,2.6981;.2208,.902,2.6055;1.1788,-1.3239,-2.111;-.31,-.1375,3.6433;2.3405,-1.4889,-3.1353; 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 3013 GEPOL Volume 1611.4082 GEPOL Surface-area 1244.1905 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05174975 1289.66247686 -2357.71422661 -4044.34075105 1686.62652444 -0.09444523 -2129.33494905 1061.28319930 2.00637770 70.000000303807 70.000000303807 140.000000607613 -70.151680469958 -6.264446224706 -76.416126694665 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3556 -530.3084 -530.2840 -530.2825 -530.2803 -530.2743 -530.0821 -529.9792 -529.9663 -529.8939 -529.8837 -529.8354 -529.8067 -529.7789 -30.6008 -30.4310 -30.3923 -30.3640 -30.2435 -30.0697 -30.0383 -29.9497 -29.8682 -29.7630 -29.6653 -29.5114 -29.4198 -29.3188 -16.2797 -16.2111 -16.1236 -16.1037 -16.0611 -16.0245 -15.8761 -15.8342 -15.7680 -15.7344 -15.7062 -15.6816 -15.6230 -15.5422 -13.4716 -13.4273 -13.2510 -12.8534 -12.6483 -12.5350 -12.3834 -12.2688 -12.2118 -12.1669 -11.7883 -11.7160 -11.5678 -11.1654 -10.2299 -10.2006 -10.1629 -10.1478 -10.1273 -10.0973 -9.9616 -9.9485 -9.8968 -9.8573 -9.8309 -9.7688 -9.7396 -9.7227 2.5235 3.5561 3.6981 4.0401 4.5880 4.9194 5.0788 5.4184 5.8434 6.4909 6.5296 6.6514 7.2930 7.6230 7.8873 8.3992 8.5361 8.7964 8.8775 9.0941 9.2649 9.4988 9.6183 9.7294 9.8141 10.1216 10.3121 10.3641 21.9753 22.1538 22.5878 22.7284 22.9565 23.0559 23.2097 23.6655 23.7124 24.0188 24.1609 24.3629 24.4727 24.8141 25.0437 25.3308 25.3592 25.5530 25.9556 26.1856 26.2357 26.4268 26.6464 26.9907 27.1256 27.3675 27.4747 27.6204 27.8277 28.0396 28.4239 28.5263 28.8288 29.2365 29.3465 29.6849 29.9537 30.1618 30.2883 30.7012 30.7853 30.9514 31.3272 31.4230 31.6582 31.8583 32.2549 32.2750 32.4139 32.7124 32.9206 32.9697 33.1934 33.4237 33.5283 33.8885 34.0308 34.8834 35.0673 35.2165 36.2162 36.5158 37.3593 37.5779 38.8117 39.2413 39.5471 39.8194 40.6301 41.0893 46.7945 46.9506 47.7607 47.9339 48.0337 48.1596 48.2314 48.2577 48.2964 48.3297 48.3639 48.3878 48.4217 48.4742 48.4969 48.5278 48.5535 48.5797 48.6124 48.6754 48.7070 48.7590 48.7897 48.8392 48.9255 48.9309 48.9832 48.9942 49.0157 49.1096 49.1494 49.2690 49.3921 49.4737 49.5212 49.8388 50.3521 50.5186 50.5962 51.2282 51.6983 51.7721 52.1438 52.9786 53.1772 53.3475 53.7784 53.8298 54.2896 54.5387 54.9562 55.1314 55.2158 55.7538 56.1345 56.7727 66.2296 68.1196 68.4716 68.6960 69.0947 69.2385 69.6597 69.8972 70.0471 70.2142 70.6098 70.8868 71.1418 71.9364 73.1802 73.9477 74.1718 74.3504 74.3939 74.6643 74.7753 75.2178 75.4824 75.5269 75.6538 75.8414 76.5865 76.7421 687.2968 687.7585 688.7082 690.7166 692.0186 693.3003 693.7013 694.2132 694.9286 695.4607 696.2888 696.4062 696.5471 697.2190 -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 -0.899014 0.456072 0.463969 -0.946928 0.459368 -0.903220 0.469570 0.455120 0.476148 -0.943498 0.455852 -0.939087 0.457158 -0.933754 0.449273 0.453088 -0.910339 0.454554 0.457262 -0.942860 0.460701 0.453860 -0.941758 0.453228 0.447910 -0.897808 0.473773 0.467954 -0.950237 0.448176 0.457192 -0.894303 0.448334 0.460805 -0.895909 0.469572 0.469476 -0.901859 0.468402 0.476462 0.468231 0.469066 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 8.8990 0.5439 0.5360 8.9469 0.5406 8.9032 0.5304 0.5449 0.5239 8.9435 0.5441 8.9391 0.5428 8.9338 0.5507 0.5469 8.9103 0.5454 0.5427 8.9429 0.5393 0.5461 8.9418 0.5468 0.5521 8.8978 0.5262 0.5320 8.9502 0.5518 0.5428 8.8943 0.5517 0.5392 8.8959 0.5304 0.5305 8.9019 0.5316 0.5235 0.5318 0.5309 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 -0.8990 0.4561 0.4640 -0.9469 0.4594 -0.9032 0.4696 0.4551 0.4761 -0.9435 0.4559 -0.9391 0.4572 -0.9338 0.4493 0.4531 -0.9103 0.4546 0.4573 -0.9429 0.4607 0.4539 -0.9418 0.4532 0.4479 -0.8978 0.4738 0.4680 -0.9502 0.4482 0.4572 -0.8943 0.4483 0.4608 -0.8959 0.4696 0.4695 -0.9019 0.4684 0.4765 0.4682 0.4691 1.6860 0.8145 0.8133 1.6011 0.8122 1.6864 0.7640 0.8151 0.8003 1.6056 0.8156 1.6460 0.8166 1.6121 0.8235 0.8157 1.6281 0.8182 0.7759 1.6266 0.8119 0.8198 1.5970 0.8173 0.8206 1.6851 0.7974 0.7661 1.5936 0.8274 0.8135 1.6458 0.8206 0.7762 1.6948 0.7635 0.8066 1.6835 0.8089 0.7936 0.7652 0.7656 1.6860 0.8145 0.8133 1.6011 0.8122 1.6864 0.7640 0.8151 0.8003 1.6056 0.8156 1.6460 0.8166 1.6121 0.8235 0.8157 1.6281 0.8182 0.7759 1.6266 0.8119 0.8198 1.5970 0.8173 0.8206 1.6851 0.7974 0.7661 1.5936 0.8274 0.8135 1.6458 0.8206 0.7762 1.6948 0.7635 0.8066 1.6835 0.8089 0.7936 0.7652 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1284 0.1164 0.6436 0.7631 0.6836 0.1319 0.6266 0.1833 0.6785 0.6895 0.1891 0.1336 0.7621 0.6093 0.1458 0.1281 0.1250 0.1888 0.6871 0.6693 0.1457 0.1441 0.1458 0.6901 0.6984 0.1775 0.1326 0.6777 0.7761 0.1400 0.6695 0.6654 0.1102 0.1387 0.6937 0.7048 0.1492 0.1229 0.1142 0.6461 0.7644 0.6781 0.6838 0.7069 0.7682 0.7626 0.6257 0.6160 0.7635 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018460245 -1067.935894980082 0.05960 0.16428 0.22389 2.60491 0.28591 2.89082 -1.11731 -0.11727 -1.23459 3.15138 8.01017 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:2.0707,-.9951,-2.3518;2.294,1.8077,-1.22;-.9898,-.9937,-1.3615;.9518,2.3761,2.3202;1.655,2.1227,1.6885;-.5949,2.4373,-1.8;-.8321,3.0401,-2.5116;.2596,2.791,1.7712;.3581,2.1909,-1.95;1.9407,1.7742,-2.1312;1.9667,.8218,-2.3471;-.3206,-1.7252,-1.3834;-.8512,-2.5425,-1.4772;3.0853,-1.1116,.2946;2.2919,-1.4889,.7202;2.8794,-1.1629,-.6563;-2.1114,-3.8412,-1.2761;-2.2313,-3.6155,-.3307;-2.8512,-3.4091,-1.7149;.5801,-2.0882,1.2087;.32,-1.3028,1.7349;.2561,-1.9084,.3001;-2.5905,.8476,1.3591;-1.8593,.4477,1.8658;-2.2646,1.7475,1.1824;-1.1739,3.2313,.7217;-.9413,3.0238,-.2113;-1.5274,4.126,.7118;-2.1571,.2016,-1.3152;-2.3478,.3399,-.3646;-1.6452,.9938,-1.5713;-2.2374,-2.9973,1.3755;-1.2903,-2.798,1.4504;-2.6466,-2.1322,1.2688;2.8445,1.5588,.4932;3.7272,1.9141,.6389;2.9525,.574,.4869;-.2687,.0394,2.6942;.2192,.8995,2.6018;1.1753,-1.3239,-2.1103;-.3166,-.1375,3.639;2.3371,-1.4896,-3.1329; 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 1290.0556475542 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 2.990e-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:2.0707,-.9951,-2.3518;2.294,1.8077,-1.22;-.9898,-.9937,-1.3615;.9518,2.3761,2.3202;1.655,2.1227,1.6885;-.5949,2.4373,-1.8;-.8321,3.0401,-2.5116;.2596,2.791,1.7712;.3581,2.1909,-1.95;1.9407,1.7742,-2.1312;1.9667,.8218,-2.3471;-.3206,-1.7252,-1.3834;-.8512,-2.5425,-1.4772;3.0853,-1.1116,.2946;2.2919,-1.4889,.7202;2.8794,-1.1629,-.6563;-2.1114,-3.8412,-1.2761;-2.2313,-3.6155,-.3307;-2.8512,-3.4091,-1.7149;.5801,-2.0882,1.2087;.32,-1.3028,1.7349;.2561,-1.9084,.3001;-2.5905,.8476,1.3591;-1.8593,.4477,1.8658;-2.2646,1.7475,1.1824;-1.1739,3.2313,.7217;-.9413,3.0238,-.2113;-1.5274,4.126,.7118;-2.1571,.2016,-1.3152;-2.3478,.3399,-.3646;-1.6452,.9938,-1.5713;-2.2374,-2.9973,1.3755;-1.2903,-2.798,1.4504;-2.6466,-2.1322,1.2688;2.8445,1.5588,.4932;3.7272,1.9141,.6389;2.9525,.574,.4869;-.2687,.0394,2.6942;.2192,.8995,2.6018;1.1753,-1.3239,-2.1103;-.3166,-.1375,3.639;2.3371,-1.4896,-3.1329; 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 3008 GEPOL Volume 1610.9914 GEPOL Surface-area 1243.7419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05190429 1290.05564755 -2358.10755184 -4045.16311493 1687.05556309 -0.09413331 -2129.33495037 1061.28304608 2.00637800 69.999995696329 69.999995696329 139.999991392658 -70.151804403246 -6.264690844878 -76.416495248124 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3511 -530.3045 -530.2828 -530.2803 -530.2777 -530.2772 -530.0723 -529.9811 -529.9676 -529.8939 -529.8762 -529.8342 -529.8121 -529.7757 -30.6020 -30.4304 -30.3925 -30.3669 -30.2442 -30.0702 -30.0372 -29.9480 -29.8636 -29.7595 -29.6644 -29.5112 -29.4155 -29.3149 -16.2803 -16.2075 -16.1235 -16.1032 -16.0646 -16.0217 -15.8686 -15.8301 -15.7671 -15.7301 -15.7045 -15.6780 -15.6193 -15.5283 -13.4726 -13.4319 -13.2569 -12.8602 -12.6520 -12.5388 -12.3837 -12.2692 -12.2121 -12.1615 -11.7870 -11.7153 -11.5691 -11.1635 -10.2280 -10.1998 -10.1621 -10.1471 -10.1263 -10.0967 -9.9590 -9.9464 -9.8948 -9.8564 -9.8301 -9.7666 -9.7380 -9.7223 2.5286 3.5602 3.7021 4.0452 4.5920 4.9211 5.0842 5.4238 5.8457 6.4942 6.5330 6.6566 7.2918 7.6205 7.8896 8.4041 8.5367 8.7983 8.8806 9.0961 9.2655 9.5047 9.6261 9.7432 9.8240 10.1255 10.3150 10.3729 21.9632 22.1478 22.5843 22.7160 22.9522 23.0544 23.2012 23.6659 23.7115 24.0128 24.1560 24.3570 24.4786 24.8110 25.0434 25.3300 25.3531 25.5485 25.9550 26.1774 26.2343 26.4233 26.6509 26.9939 27.1249 27.3660 27.4769 27.6296 27.8315 28.0457 28.4290 28.5322 28.8345 29.2533 29.3655 29.6834 29.9613 30.1765 30.3009 30.7049 30.7816 30.9531 31.3358 31.4309 31.6606 31.8645 32.2568 32.2925 32.4250 32.7241 32.9221 32.9920 33.1928 33.4391 33.5357 33.8899 34.0300 34.8856 35.0769 35.2172 36.2321 36.5244 37.3570 37.5615 38.7967 39.2428 39.5394 39.8170 40.6348 41.0874 46.7985 46.9551 47.7771 47.9321 48.0296 48.1644 48.2327 48.2582 48.2913 48.3271 48.3644 48.3902 48.4216 48.4752 48.4971 48.5209 48.5485 48.5754 48.6130 48.6803 48.7081 48.7566 48.7870 48.8399 48.9265 48.9348 48.9840 48.9954 49.0200 49.1079 49.1525 49.2644 49.3796 49.4771 49.5163 49.8395 50.3535 50.5245 50.5930 51.2337 51.6971 51.7692 52.1594 52.9751 53.1775 53.3468 53.7761 53.8223 54.2878 54.5318 54.9490 55.1220 55.2038 55.7257 56.1041 56.7640 66.2152 68.1259 68.4721 68.6851 69.1091 69.2342 69.6753 69.9047 70.0624 70.2405 70.6298 70.9101 71.1984 71.9736 73.1972 73.9513 74.1931 74.3420 74.3952 74.6298 74.7871 75.2295 75.4929 75.5493 75.6753 75.8623 76.6022 76.7312 687.3011 687.7593 688.7219 690.7256 692.0140 693.3032 693.6901 694.2259 694.9422 695.4792 696.3053 696.4235 696.5610 697.2543 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 -0.899240 0.456041 0.464109 -0.947104 0.459367 -0.903184 0.469527 0.455106 0.476083 -0.943463 0.455887 -0.939351 0.457541 -0.933635 0.449287 0.453044 -0.910267 0.454735 0.457315 -0.943270 0.460727 0.453830 -0.941572 0.453177 0.447997 -0.897701 0.473754 0.467906 -0.950312 0.448199 0.457143 -0.894276 0.448339 0.460622 -0.896017 0.469513 0.469605 -0.901705 0.468540 0.476521 0.468262 0.468919 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 8.8992 0.5440 0.5359 8.9471 0.5406 8.9032 0.5305 0.5449 0.5239 8.9435 0.5441 8.9394 0.5425 8.9336 0.5507 0.5470 8.9103 0.5453 0.5427 8.9433 0.5393 0.5462 8.9416 0.5468 0.5520 8.8977 0.5262 0.5321 8.9503 0.5518 0.5429 8.8943 0.5517 0.5394 8.8960 0.5305 0.5304 8.9017 0.5315 0.5235 0.5317 0.5311 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 -0.8992 0.4560 0.4641 -0.9471 0.4594 -0.9032 0.4695 0.4551 0.4761 -0.9435 0.4559 -0.9394 0.4575 -0.9336 0.4493 0.4530 -0.9103 0.4547 0.4573 -0.9433 0.4607 0.4538 -0.9416 0.4532 0.4480 -0.8977 0.4738 0.4679 -0.9503 0.4482 0.4571 -0.8943 0.4483 0.4606 -0.8960 0.4695 0.4696 -0.9017 0.4685 0.4765 0.4683 0.4689 1.6857 0.8146 0.8131 1.6010 0.8122 1.6864 0.7640 0.8152 0.8004 1.6058 0.8155 1.6462 0.8162 1.6123 0.8235 0.8157 1.6284 0.8180 0.7758 1.6262 0.8119 0.8199 1.5974 0.8174 0.8203 1.6852 0.7974 0.7662 1.5936 0.8274 0.8135 1.6460 0.8206 0.7763 1.6948 0.7636 0.8064 1.6841 0.8088 0.7935 0.7651 0.7657 1.6857 0.8146 0.8131 1.6010 0.8122 1.6864 0.7640 0.8152 0.8004 1.6058 0.8155 1.6462 0.8162 1.6123 0.8235 0.8157 1.6284 0.8180 0.7758 1.6262 0.8119 0.8199 1.5974 0.8174 0.8203 1.6852 0.7974 0.7662 1.5936 0.8274 0.8135 1.6460 0.8206 0.7763 1.6948 0.7636 0.8064 1.6841 0.8088 0.7935 0.7651 0.7657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1285 0.1165 0.6430 0.7632 0.6837 0.1319 0.6262 0.1836 0.6784 0.6891 0.1894 0.1338 0.7622 0.6092 0.1460 0.1280 0.1255 0.1889 0.6871 0.6686 0.1464 0.1447 0.1463 0.6902 0.6985 0.1778 0.1326 0.6774 0.7761 0.1401 0.6692 0.6648 0.1106 0.1390 0.6933 0.7049 0.1498 0.1235 0.1139 0.6460 0.7644 0.6776 0.6840 0.7066 0.7684 0.7627 0.6253 0.6155 0.7635 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018467202 -1067.935921575253 0.05014 0.16128 0.21142 2.59735 0.28444 2.88180 -1.09701 -0.11639 -1.21340 3.13398 7.96593 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:2.0606,-.993,-2.3507;2.2987,1.8092,-1.2204;-.9918,-.9932,-1.3512;.9507,2.3682,2.3179;1.6555,2.1175,1.6864;-.5918,2.435,-1.8002;-.8295,3.0385,-2.5109;.2594,2.7845,1.7679;.3631,2.1929,-1.9478;1.9452,1.7769,-2.1316;1.9675,.824,-2.3453;-.322,-1.725,-1.3798;-.8548,-2.5412,-1.474;3.0806,-1.106,.2938;2.2858,-1.4828,.7167;2.8742,-1.1578,-.6573;-2.1016,-3.8465,-1.2749;-2.2227,-3.6178,-.3302;-2.8466,-3.4273,-1.7167;.5729,-2.0894,1.2077;.3098,-1.3007,1.7287;.2595,-1.9095,.2949;-2.5973,.8563,1.3634;-1.861,.4546,1.8627;-2.2688,1.7563,1.1834;-1.1669,3.2334,.721;-.9361,3.0266,-.2132;-1.5104,4.1318,.7135;-2.1558,.2015,-1.3089;-2.3485,.3467,-.3589;-1.644,.9927,-1.5683;-2.2305,-3.0039,1.3771;-1.2821,-2.8053,1.4515;-2.635,-2.1372,1.2676;2.8468,1.5611,.4931;3.7296,1.9148,.6414;2.954,.576,.4859;-.2775,.037,2.6875;.2147,.895,2.5954;1.1651,-1.3214,-2.1086;-.3297,-.1383,3.6318;2.327,-1.4908,-3.1294; 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 1290.6655819681 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 2.985e-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:2.0606,-.993,-2.3507;2.2987,1.8092,-1.2204;-.9918,-.9932,-1.3512;.9507,2.3682,2.3179;1.6555,2.1175,1.6864;-.5918,2.435,-1.8002;-.8295,3.0385,-2.5109;.2594,2.7845,1.7679;.3631,2.1929,-1.9478;1.9452,1.7769,-2.1316;1.9675,.824,-2.3453;-.322,-1.725,-1.3798;-.8548,-2.5412,-1.474;3.0806,-1.106,.2938;2.2858,-1.4828,.7167;2.8742,-1.1578,-.6573;-2.1016,-3.8465,-1.2749;-2.2227,-3.6178,-.3302;-2.8466,-3.4273,-1.7167;.5729,-2.0894,1.2077;.3098,-1.3007,1.7287;.2595,-1.9095,.2949;-2.5973,.8563,1.3634;-1.861,.4546,1.8627;-2.2688,1.7563,1.1834;-1.1669,3.2334,.721;-.9361,3.0266,-.2132;-1.5104,4.1318,.7135;-2.1558,.2015,-1.3089;-2.3485,.3467,-.3589;-1.644,.9927,-1.5683;-2.2305,-3.0039,1.3771;-1.2821,-2.8053,1.4515;-2.635,-2.1372,1.2676;2.8468,1.5611,.4931;3.7296,1.9148,.6414;2.954,.576,.4859;-.2775,.037,2.6875;.2147,.895,2.5954;1.1651,-1.3214,-2.1086;-.3297,-.1383,3.6318;2.327,-1.4908,-3.1294; 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 3005 GEPOL Volume 1609.9705 GEPOL Surface-area 1242.6835 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05221422 1290.66558197 -2358.71779619 -4046.36621989 1687.64842370 -0.09430823 -2129.33621155 1061.28399733 2.00637739 69.999987378208 69.999987378208 139.999974756415 -70.151700152920 -6.265094883926 -76.416795036847 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 8.8997 0.5440 0.5356 8.9477 0.5406 8.9032 0.5305 0.5448 0.5240 8.9434 0.5441 8.9399 0.5422 8.9331 0.5509 0.5469 8.9102 0.5452 0.5424 8.9439 0.5392 0.5458 8.9419 0.5466 0.5521 8.8976 0.5263 0.5320 8.9501 0.5519 0.5427 8.8949 0.5515 0.5397 8.8962 0.5305 0.5301 8.9016 0.5312 0.5231 0.5315 0.5313 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 -0.8997 0.4560 0.4644 -0.9477 0.4594 -0.9032 0.4695 0.4552 0.4760 -0.9434 0.4559 -0.9399 0.4578 -0.9331 0.4491 0.4531 -0.9102 0.4548 0.4576 -0.9439 0.4608 0.4542 -0.9419 0.4534 0.4479 -0.8976 0.4737 0.4680 -0.9501 0.4481 0.4573 -0.8949 0.4485 0.4603 -0.8962 0.4695 0.4699 -0.9016 0.4688 0.4769 0.4685 0.4687 1.6852 0.8146 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0.1278 0.1264 0.1892 0.6871 0.6673 0.1474 0.1455 0.1474 0.6907 0.6982 0.1783 0.1322 0.6768 0.7759 0.1406 0.6685 0.6634 0.1126 0.1394 0.6921 0.7053 0.1504 0.1246 0.1134 0.6457 0.7643 0.6772 0.6841 0.7050 0.7687 0.7628 0.6244 0.6145 0.7633 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018490202 -1067.935973244960 0.06329 0.16214 0.22543 2.60258 0.28403 2.88662 -1.11149 -0.11925 -1.23074 3.14612 7.99681 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:2.0442,-.9878,-2.3502;2.3065,1.8135,-1.2209;-.9973,-.9909,-1.3427;.9478,2.3535,2.3134;1.6562,2.1079,1.6833;-.5857,2.4332,-1.7999;-.824,3.0369,-2.51;.2591,2.7736,1.7618;.3703,2.1936,-1.9463;1.9524,1.7824,-2.132;1.9694,.8288,-2.3436;-.3266,-1.723,-1.3735;-.8606,-2.5389,-1.4716;3.0733,-1.0967,.2903;2.2791,-1.4734,.7141;2.8624,-1.1492,-.66;-2.0819,-3.8547,-1.2724;-2.208,-3.6264,-.328;-2.8401,-3.4614,-1.7168;.5644,-2.0911,1.2044;.2976,-1.3025,1.7252;.2498,-1.9112,.291;-2.607,.8735,1.3661;-1.8685,.4688,1.8614;-2.2748,1.7729,1.1872;-1.1551,3.2368,.7194;-.9255,3.0293,-.2155;-1.4775,4.1435,.7149;-2.1545,.2032,-1.298;-2.3495,.3554,-.349;-1.6413,.9923,-1.5607;-2.2147,-3.0147,1.3795;-1.2644,-2.8184,1.4505;-2.6126,-2.1449,1.2684;2.851,1.5659,.4928;3.7345,1.9156,.6465;2.9543,.5799,.4838;-.2955,.0328,2.6737;.2056,.8867,2.5835;1.1497,-1.3175,-2.1028;-.3559,-.1407,3.6177;2.3103,-1.4928,-3.1243; 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 1291.8358997352 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 2.972e-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:2.0442,-.9878,-2.3502;2.3065,1.8135,-1.2209;-.9973,-.9909,-1.3427;.9478,2.3535,2.3134;1.6562,2.1079,1.6833;-.5857,2.4332,-1.7999;-.824,3.0369,-2.51;.2591,2.7736,1.7618;.3703,2.1936,-1.9463;1.9524,1.7824,-2.132;1.9694,.8288,-2.3436;-.3266,-1.723,-1.3735;-.8606,-2.5389,-1.4716;3.0733,-1.0967,.2903;2.2791,-1.4734,.7141;2.8624,-1.1492,-.66;-2.0819,-3.8547,-1.2724;-2.208,-3.6264,-.328;-2.8401,-3.4614,-1.7168;.5644,-2.0911,1.2044;.2976,-1.3025,1.7252;.2498,-1.9112,.291;-2.607,.8735,1.3661;-1.8685,.4688,1.8614;-2.2748,1.7729,1.1872;-1.1551,3.2368,.7194;-.9255,3.0293,-.2155;-1.4775,4.1435,.7149;-2.1545,.2032,-1.298;-2.3495,.3554,-.349;-1.6413,.9923,-1.5607;-2.2147,-3.0147,1.3795;-1.2644,-2.8184,1.4505;-2.6126,-2.1449,1.2684;2.851,1.5659,.4928;3.7345,1.9156,.6465;2.9543,.5799,.4838;-.2955,.0328,2.6737;.2056,.8867,2.5835;1.1497,-1.3175,-2.1028;-.3559,-.1407,3.6177;2.3103,-1.4928,-3.1243; 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 3011 GEPOL Volume 1607.9960 GEPOL Surface-area 1240.6802 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05276326 1291.83589974 -2359.88866299 -4048.71754320 1688.82888021 -0.09427077 -2129.33474680 1061.28198354 2.00637981 69.999979242652 69.999979242652 139.999958485303 -70.151415347384 -6.265843519950 -76.417258867334 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 8.9004 0.5439 0.5350 8.9487 0.5405 8.9033 0.5305 0.5446 0.5240 8.9434 0.5440 8.9408 0.5415 8.9326 0.5510 0.5467 8.9100 0.5450 0.5419 8.9448 0.5390 0.5454 8.9423 0.5462 0.5522 8.8976 0.5261 0.5319 8.9500 0.5518 0.5427 8.8959 0.5514 0.5402 8.8966 0.5306 0.5296 8.9015 0.5307 0.5228 0.5313 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 1.0000 1.0000 -0.9004 0.4561 0.4650 -0.9487 0.4595 -0.9033 0.4695 0.4554 0.4760 -0.9434 0.4560 -0.9408 0.4585 -0.9326 0.4490 0.4533 -0.9100 0.4550 0.4581 -0.9448 0.4610 0.4546 -0.9423 0.4538 0.4478 -0.8976 0.4739 0.4681 -0.9500 0.4482 0.4573 -0.8959 0.4486 0.4598 -0.8966 0.4694 0.4704 -0.9015 0.4693 0.4772 0.4687 0.4685 1.6843 0.8146 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0.1274 0.1281 0.1897 0.6869 0.6649 0.1492 0.1471 0.1493 0.6913 0.6976 0.1791 0.1314 0.6760 0.7755 0.1411 0.6675 0.6612 0.1159 0.1401 0.6902 0.7061 0.1516 0.1265 0.1126 0.6450 0.7642 0.6761 0.6843 0.7024 0.7694 0.7628 0.6230 0.6127 0.7630 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018527616 -1067.936028770623 0.06704 0.16159 0.22864 2.58365 0.28115 2.86480 -1.10689 -0.12294 -1.22983 3.12599 7.94563 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:2.0371,-.9847,-2.3499;2.3104,1.8167,-1.2212;-1.003,-.9903,-1.3386;.9469,2.3468,2.3115;1.6566,2.1029,1.6822;-.5819,2.4336,-1.7992;-.8212,3.0367,-2.5096;.2594,2.7692,1.7599;.3739,2.1945,-1.9469;1.956,1.7852,-2.1323;1.971,.8315,-2.3439;-.3315,-1.7217,-1.3715;-.8632,-2.5396,-1.47;3.069,-1.0939,.2878;2.2764,-1.4712,.7143;2.8557,-1.1457,-.662;-2.073,-3.8611,-1.2716;-2.2001,-3.6362,-.3265;-2.8353,-3.4745,-1.7138;.5609,-2.0923,1.2035;.2933,-1.3041,1.7243;.248,-1.9119,.2892;-2.6105,.883,1.3654;-1.8736,.4762,1.8614;-2.2764,1.7806,1.187;-1.1478,3.2398,.7185;-.9198,3.0296,-.2159;-1.4617,4.1494,.714;-2.1549,.2062,-1.2932;-2.3531,.3604,-.3454;-1.6391,.9936,-1.556;-2.2058,-3.0225,1.3803;-1.2561,-2.8235,1.4497;-2.6066,-2.1538,1.2689;2.8531,1.5681,.4925;3.7367,1.9165,.6489;2.9545,.5815,.4824;-.3039,.0322,2.6674;.1999,.8852,2.5804;1.1424,-1.3137,-2.1002;-.3688,-.1423,3.6115;2.3031,-1.4927,-3.1223; 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 1292.2353643851 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 2.965e-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:2.0371,-.9847,-2.3499;2.3104,1.8167,-1.2212;-1.003,-.9903,-1.3386;.9469,2.3468,2.3115;1.6566,2.1029,1.6822;-.5819,2.4336,-1.7992;-.8212,3.0367,-2.5096;.2594,2.7692,1.7599;.3739,2.1945,-1.9469;1.956,1.7852,-2.1323;1.971,.8315,-2.3439;-.3315,-1.7217,-1.3715;-.8632,-2.5396,-1.47;3.069,-1.0939,.2878;2.2764,-1.4712,.7143;2.8557,-1.1457,-.662;-2.073,-3.8611,-1.2716;-2.2001,-3.6362,-.3265;-2.8353,-3.4745,-1.7138;.5609,-2.0923,1.2035;.2933,-1.3041,1.7243;.248,-1.9119,.2892;-2.6105,.883,1.3654;-1.8736,.4762,1.8614;-2.2764,1.7806,1.187;-1.1478,3.2398,.7185;-.9198,3.0296,-.2159;-1.4617,4.1494,.714;-2.1549,.2062,-1.2932;-2.3531,.3604,-.3454;-1.6391,.9936,-1.556;-2.2058,-3.0225,1.3803;-1.2561,-2.8235,1.4497;-2.6066,-2.1538,1.2689;2.8531,1.5681,.4925;3.7367,1.9165,.6489;2.9545,.5815,.4824;-.3039,.0322,2.6674;.1999,.8852,2.5804;1.1424,-1.3137,-2.1002;-.3688,-.1423,3.6115;2.3031,-1.4927,-3.1223; 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 3013 GEPOL Volume 1607.1411 GEPOL Surface-area 1239.7643 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.1273 0.1288 0.1900 0.6867 0.6641 0.1496 0.1475 0.1500 0.6915 0.6971 0.1793 0.1310 0.6759 0.7755 0.1412 0.6672 0.6606 0.1174 0.1403 0.6896 0.7066 0.1522 0.1272 0.1121 0.6447 0.7642 0.6756 0.6843 0.7012 0.7697 0.7628 0.6226 0.6119 0.7629 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018537488 -1067.936061557295 0.06319 0.16279 0.22598 2.56980 0.27962 2.84942 -1.09595 -0.12520 -1.22115 3.10829 7.90065 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:2.0316,-.9818,-2.349;2.3133,1.82,-1.2216;-1.01,-.9891,-1.3395;.946,2.3416,2.3112;1.6569,2.0984,1.683;-.5779,2.435,-1.7989;-.8182,3.038,-2.5094;.26,2.7666,1.7598;.3778,2.197,-1.9477;1.9595,1.7875,-2.1328;1.9724,.8337,-2.345;-.3387,-1.7204,-1.3707;-.8668,-2.5409,-1.4695;3.0649,-1.0933,.2847;2.2744,-1.4714,.7145;2.8505,-1.1436,-.665;-2.0652,-3.8711,-1.2692;-2.1928,-3.6471,-.3243;-2.8282,-3.4859,-1.7099;.5598,-2.0926,1.2034;.2916,-1.3062,1.7259;.2422,-1.9132,.2904;-2.6137,.8926,1.3638;-1.8784,.4829,1.8593;-2.2785,1.7881,1.1848;-1.1392,3.2443,.7171;-.9116,3.0313,-.2163;-1.4508,4.1542,.7115;-2.157,.2118,-1.2897;-2.3551,.3653,-.3422;-1.6389,.9976,-1.5529;-2.1982,-3.0323,1.3818;-1.249,-2.8314,1.4485;-2.6036,-2.1657,1.2703;2.8544,1.5695,.4925;3.7379,1.9177,.65;2.9547,.5827,.4815;-.3124,.0328,2.6644;.1962,.8834,2.5776;1.1365,-1.3103,-2.0986;-.3773,-.1423,3.6086;2.2979,-1.4897,-3.1214; 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 1292.2354881170 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 2.965e-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:2.0316,-.9818,-2.349;2.3133,1.82,-1.2216;-1.01,-.9891,-1.3395;.946,2.3416,2.3112;1.6569,2.0984,1.683;-.5779,2.435,-1.7989;-.8182,3.038,-2.5094;.26,2.7666,1.7598;.3778,2.197,-1.9477;1.9595,1.7875,-2.1328;1.9724,.8337,-2.345;-.3387,-1.7204,-1.3707;-.8668,-2.5409,-1.4695;3.0649,-1.0933,.2847;2.2744,-1.4714,.7145;2.8505,-1.1436,-.665;-2.0652,-3.8711,-1.2692;-2.1928,-3.6471,-.3243;-2.8282,-3.4859,-1.7099;.5598,-2.0926,1.2034;.2916,-1.3062,1.7259;.2422,-1.9132,.2904;-2.6137,.8926,1.3638;-1.8784,.4829,1.8593;-2.2785,1.7881,1.1848;-1.1392,3.2443,.7171;-.9116,3.0313,-.2163;-1.4508,4.1542,.7115;-2.157,.2118,-1.2897;-2.3551,.3653,-.3422;-1.6389,.9976,-1.5529;-2.1982,-3.0323,1.3818;-1.249,-2.8314,1.4485;-2.6036,-2.1657,1.2703;2.8544,1.5695,.4925;3.7379,1.9177,.65;2.9547,.5827,.4815;-.3124,.0328,2.6644;.1962,.8834,2.5776;1.1365,-1.3103,-2.0986;-.3773,-.1423,3.6086;2.2979,-1.4897,-3.1214; 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 3010 GEPOL Volume 1606.6442 GEPOL Surface-area 1239.3277 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05320335 1292.23548812 -2360.28869147 -4049.53616157 1689.24747010 -0.09404949 -2129.34511681 1061.29191346 2.00637081 69.999968635940 69.999968635940 139.999937271880 -70.152753558489 -6.266378848793 -76.419132407281 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 8.9004 0.5439 0.5347 8.9494 0.5405 8.9033 0.5305 0.5442 0.5240 8.9435 0.5438 8.9414 0.5412 8.9330 0.5507 0.5465 8.9097 0.5450 0.5418 8.9446 0.5390 0.5452 8.9423 0.5459 0.5523 8.8979 0.5260 0.5320 8.9504 0.5515 0.5427 8.8967 0.5511 0.5404 8.8966 0.5306 0.5295 8.9016 0.5304 0.5227 0.5314 0.5314 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 -0.9004 0.4561 0.4653 -0.9494 0.4595 -0.9033 0.4695 0.4558 0.4760 -0.9435 0.4562 -0.9414 0.4588 -0.9330 0.4493 0.4535 -0.9097 0.4550 0.4582 -0.9446 0.4610 0.4548 -0.9423 0.4541 0.4477 -0.8979 0.4740 0.4680 -0.9504 0.4485 0.4573 -0.8967 0.4489 0.4596 -0.8966 0.4694 0.4705 -0.9016 0.4696 0.4773 0.4686 0.4686 1.6847 0.8146 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0.1293 0.1901 0.6865 0.6636 0.1497 0.1476 0.1503 0.6915 0.6965 0.1792 0.1308 0.6758 0.7754 0.1413 0.6673 0.6605 0.1182 0.1404 0.6891 0.7072 0.1526 0.1277 0.1115 0.6444 0.7642 0.6751 0.6844 0.7005 0.7699 0.7627 0.6226 0.6114 0.7630 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018533675 -1067.936191192244 0.06285 0.16442 0.22727 2.55780 0.27766 2.83545 -1.09417 -0.12693 -1.22110 3.09557 7.86831 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:2.019,-.975,-2.3486;2.3204,1.8261,-1.223;-1.0216,-.9861,-1.3315;.944,2.3303,2.3101;1.658,2.09,1.6843;-.5701,2.4382,-1.7991;-.8105,3.0415,-2.5094;.2611,2.7602,1.7582;.3853,2.1999,-1.9492;1.9671,1.7931,-2.1344;1.9751,.8392,-2.3465;-.3504,-1.7169,-1.3693;-.8734,-2.5407,-1.469;3.0566,-1.0913,.2785;2.2686,-1.469,.7129;2.8395,-1.1399,-.6707;-2.0447,-3.8881,-1.2657;-2.1752,-3.6704,-.3196;-2.8212,-3.5207,-1.7014;.5547,-2.0946,1.2029;.2845,-1.309,1.7248;.2404,-1.9142,.2889;-2.6202,.9098,1.3605;-1.8881,.4979,1.8589;-2.2851,1.8046,1.1839;-1.1239,3.2535,.7143;-.8976,3.0372,-.2185;-1.4203,4.169,.7097;-2.1599,.2223,-1.2851;-2.3632,.3799,-.3393;-1.6383,1.0051,-1.5498;-2.1849,-3.0533,1.3842;-1.2361,-2.8505,1.4523;-2.5946,-2.1887,1.2731;2.8573,1.572,.4923;3.7409,1.9181,.6537;2.954,.5847,.4795;-.3275,.0316,2.6577;.1851,.8807,2.5742;1.1241,-1.3033,-2.0964;-.3977,-.144,3.6018;2.2866,-1.4857,-3.1188; 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 1292.2031204972 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 2.962e-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:2.019,-.975,-2.3486;2.3204,1.8261,-1.223;-1.0216,-.9861,-1.3315;.944,2.3303,2.3101;1.658,2.09,1.6843;-.5701,2.4382,-1.7991;-.8105,3.0415,-2.5094;.2611,2.7602,1.7582;.3853,2.1999,-1.9492;1.9671,1.7931,-2.1344;1.9751,.8392,-2.3465;-.3504,-1.7169,-1.3693;-.8734,-2.5407,-1.469;3.0566,-1.0913,.2785;2.2686,-1.469,.7129;2.8395,-1.1399,-.6707;-2.0447,-3.8881,-1.2657;-2.1752,-3.6704,-.3196;-2.8212,-3.5207,-1.7014;.5547,-2.0946,1.2029;.2845,-1.309,1.7248;.2404,-1.9142,.2889;-2.6202,.9098,1.3605;-1.8881,.4979,1.8589;-2.2851,1.8046,1.1839;-1.1239,3.2535,.7143;-.8976,3.0372,-.2185;-1.4203,4.169,.7097;-2.1599,.2223,-1.2851;-2.3632,.3799,-.3393;-1.6383,1.0051,-1.5498;-2.1849,-3.0533,1.3842;-1.2361,-2.8505,1.4523;-2.5946,-2.1887,1.2731;2.8573,1.572,.4923;3.7409,1.9181,.6537;2.954,.5847,.4795;-.3275,.0316,2.6577;.1851,.8807,2.5742;1.1241,-1.3033,-2.0964;-.3977,-.144,3.6018;2.2866,-1.4857,-3.1188; 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 3005 GEPOL Volume 1605.8260 GEPOL Surface-area 1238.7718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05328992 1292.20312050 -2360.25641042 -4049.51561527 1689.25920485 -0.09381516 -2129.34186702 1061.28857710 2.00637406 69.999959875117 69.999959875117 139.999919750234 -70.153219735155 -6.266677500833 -76.419897235988 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 8.9004 0.5438 0.5345 8.9501 0.5405 8.9034 0.5305 0.5439 0.5241 8.9436 0.5436 8.9421 0.5410 8.9335 0.5507 0.5463 8.9095 0.5448 0.5417 8.9440 0.5390 0.5453 8.9417 0.5458 0.5523 8.8983 0.5259 0.5321 8.9509 0.5512 0.5429 8.8974 0.5505 0.5406 8.8967 0.5305 0.5295 8.9019 0.5301 0.5226 0.5315 0.5313 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 -0.9004 0.4562 0.4655 -0.9501 0.4595 -0.9034 0.4695 0.4561 0.4759 -0.9436 0.4564 -0.9421 0.4590 -0.9335 0.4493 0.4537 -0.9095 0.4552 0.4583 -0.9440 0.4610 0.4547 -0.9417 0.4542 0.4477 -0.8983 0.4741 0.4679 -0.9509 0.4488 0.4571 -0.8974 0.4495 0.4594 -0.8967 0.4695 0.4705 -0.9019 0.4699 0.4774 0.4685 0.4687 1.6851 0.8146 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0.1268 0.1307 0.1905 0.6861 0.6625 0.1497 0.1482 0.1513 0.6918 0.6955 0.1792 0.1303 0.6755 0.7754 0.1416 0.6674 0.6606 0.1195 0.1404 0.6883 0.7085 0.1536 0.1287 0.1099 0.6440 0.7643 0.6741 0.6848 0.6990 0.7703 0.7627 0.6225 0.6102 0.7631 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018523548 -1067.936118801407 0.05535 0.16633 0.22168 2.53802 0.27275 2.81077 -1.06853 -0.12849 -1.19702 3.06307 7.78572 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:2.0136,-.9723,-2.3492;2.3234,1.8278,-1.2241;-1.0267,-.9851,-1.332;.9426,2.3258,2.3105;1.658,2.0872,1.6856;-.5669,2.4399,-1.7996;-.8076,3.0436,-2.5095;.2618,2.7589,1.7581;.3889,2.2027,-1.9497;1.9705,1.7954,-2.1356;1.9754,.8413,-2.3467;-.3547,-1.7152,-1.3685;-.8758,-2.5403,-1.4669;3.0548,-1.0906,.2754;2.2679,-1.4683,.7116;2.8343,-1.138,-.6732;-2.037,-3.8966,-1.2642;-2.1663,-3.6806,-.3174;-2.8182,-3.5358,-1.697;.5546,-2.0942,1.2026;.2814,-1.3102,1.7256;.2371,-1.9142,.2898;-2.6241,.9172,1.3598;-1.8927,.5025,1.8572;-2.2864,1.8116,1.1837;-1.1178,3.259,.7134;-.8935,3.0407,-.2197;-1.4054,4.1776,.709;-2.1621,.2271,-1.2845;-2.3655,.3871,-.3388;-1.6367,1.0071,-1.5498;-2.179,-3.0643,1.3866;-1.2311,-2.8555,1.4524;-2.5939,-2.2023,1.2752;2.858,1.5725,.4925;3.7418,1.9172,.6563;2.9535,.5854,.478;-.3342,.0307,2.6562;.1824,.8778,2.5728;1.1187,-1.3,-2.0969;-.4066,-.1439,3.6001;2.2818,-1.4849,-3.118; 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 1291.9021919164 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 2.964e-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:2.0136,-.9723,-2.3492;2.3234,1.8278,-1.2241;-1.0267,-.9851,-1.332;.9426,2.3258,2.3105;1.658,2.0872,1.6856;-.5669,2.4399,-1.7996;-.8076,3.0436,-2.5095;.2618,2.7589,1.7581;.3889,2.2027,-1.9497;1.9705,1.7954,-2.1356;1.9754,.8413,-2.3467;-.3547,-1.7152,-1.3685;-.8758,-2.5403,-1.4669;3.0548,-1.0906,.2754;2.2679,-1.4683,.7116;2.8343,-1.138,-.6732;-2.037,-3.8966,-1.2642;-2.1663,-3.6806,-.3174;-2.8182,-3.5358,-1.697;.5546,-2.0942,1.2026;.2814,-1.3102,1.7256;.2371,-1.9142,.2898;-2.6241,.9172,1.3598;-1.8927,.5025,1.8572;-2.2864,1.8116,1.1837;-1.1178,3.259,.7134;-.8935,3.0407,-.2197;-1.4054,4.1776,.709;-2.1621,.2271,-1.2845;-2.3655,.3871,-.3388;-1.6367,1.0071,-1.5498;-2.179,-3.0643,1.3866;-1.2311,-2.8555,1.4524;-2.5939,-2.2023,1.2752;2.858,1.5725,.4925;3.7418,1.9172,.6563;2.9535,.5854,.478;-.3342,.0307,2.6562;.1824,.8778,2.5728;1.1187,-1.3,-2.0969;-.4066,-.1439,3.6001;2.2818,-1.4849,-3.118; 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 3005 GEPOL Volume 1605.7690 GEPOL Surface-area 1238.7709 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05330765 1291.90219192 -2359.95549957 -4048.91521792 1688.95971836 -0.09388246 -2129.33736005 1061.28405240 2.00637836 69.999956648989 69.999956648989 139.999913297979 -70.152741470806 -6.266648913364 -76.419390384170 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 8.9004 0.5439 0.5345 8.9502 0.5406 8.9034 0.5306 0.5439 0.5241 8.9435 0.5435 8.9422 0.5410 8.9336 0.5506 0.5462 8.9094 0.5449 0.5418 8.9439 0.5390 0.5453 8.9414 0.5457 0.5523 8.8983 0.5260 0.5321 8.9509 0.5513 0.5430 8.8974 0.5505 0.5406 8.8967 0.5305 0.5295 8.9018 0.5301 0.5226 0.5315 0.5312 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 -0.9004 0.4561 0.4655 -0.9502 0.4594 -0.9034 0.4694 0.4561 0.4759 -0.9435 0.4565 -0.9422 0.4590 -0.9336 0.4494 0.4538 -0.9094 0.4551 0.4582 -0.9439 0.4610 0.4547 -0.9414 0.4543 0.4477 -0.8983 0.4740 0.4679 -0.9509 0.4487 0.4570 -0.8974 0.4495 0.4594 -0.8967 0.4695 0.4705 -0.9018 0.4699 0.4774 0.4685 0.4688 1.6852 0.8147 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0.1311 0.1906 0.6861 0.6623 0.1497 0.1483 0.1515 0.6919 0.6953 0.1793 0.1301 0.6754 0.7755 0.1417 0.6673 0.6606 0.1200 0.1405 0.6881 0.7090 0.1539 0.1289 0.1093 0.6439 0.7643 0.6739 0.6850 0.6986 0.7705 0.7627 0.6225 0.6099 0.7631 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018512416 -1067.936140535732 0.05274 0.16691 0.21965 2.53077 0.27077 2.80155 -1.06135 -0.12890 -1.19025 3.05182 7.75711 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:2.0156,-.9729,-2.3508;2.3223,1.8264,-1.2248;-1.0261,-.9854,-1.3359;.9427,2.3286,2.3131;1.657,2.0889,1.6875;-.5676,2.4423,-1.8004;-.8079,3.0461,-2.51;.2622,2.762,1.7606;.3878,2.2033,-1.9506;1.9696,1.7952,-2.1363;1.9755,.8412,-2.3471;-.3538,-1.7152,-1.3693;-.8756,-2.5395,-1.4669;3.0576,-1.0928,.275;2.27,-1.4703,.7099;2.8361,-1.1397,-.6734;-2.0397,-3.8988,-1.2635;-2.1672,-3.682,-.3165;-2.8179,-3.5345,-1.696;.5569,-2.093,1.2038;.2834,-1.309,1.7272;.2383,-1.9123,.292;-2.6231,.9152,1.3581;-1.8927,.5004,1.857;-2.2843,1.8107,1.1841;-1.1191,3.2619,.7141;-.8945,3.0438,-.2193;-1.4087,4.1792,.7084;-2.1633,.2284,-1.2896;-2.3651,.3874,-.3432;-1.6375,1.0085,-1.5534;-2.1822,-3.0676,1.3882;-1.2349,-2.8555,1.4535;-2.5985,-2.2063,1.2773;2.8566,1.5706,.493;3.7403,1.9154,.6566;2.9533,.584,.4778;-.3314,.0305,2.6601;.183,.8784,2.5766;1.121,-1.3007,-2.0996;-.4035,-.1436,3.6039;2.2837,-1.4849,-3.1198; 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 1291.2270260088 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 2.971e-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:2.0156,-.9729,-2.3508;2.3223,1.8264,-1.2248;-1.0261,-.9854,-1.3359;.9427,2.3286,2.3131;1.657,2.0889,1.6875;-.5676,2.4423,-1.8004;-.8079,3.0461,-2.51;.2622,2.762,1.7606;.3878,2.2033,-1.9506;1.9696,1.7952,-2.1363;1.9755,.8412,-2.3471;-.3538,-1.7152,-1.3693;-.8756,-2.5395,-1.4669;3.0576,-1.0928,.275;2.27,-1.4703,.7099;2.8361,-1.1397,-.6734;-2.0397,-3.8988,-1.2635;-2.1672,-3.682,-.3165;-2.8179,-3.5345,-1.696;.5569,-2.093,1.2038;.2834,-1.309,1.7272;.2383,-1.9123,.292;-2.6231,.9152,1.3581;-1.8927,.5004,1.857;-2.2843,1.8107,1.1841;-1.1191,3.2619,.7141;-.8945,3.0438,-.2193;-1.4087,4.1792,.7084;-2.1633,.2284,-1.2896;-2.3651,.3874,-.3432;-1.6375,1.0085,-1.5534;-2.1822,-3.0676,1.3882;-1.2349,-2.8555,1.4535;-2.5985,-2.2063,1.2773;2.8566,1.5706,.493;3.7403,1.9154,.6566;2.9533,.584,.4778;-.3314,.0305,2.6601;.183,.8784,2.5766;1.121,-1.3007,-2.0996;-.4035,-.1436,3.6039;2.2837,-1.4849,-3.1198; 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 3004 GEPOL Volume 1606.3796 GEPOL Surface-area 1239.6109 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05311324 1291.22702601 -2359.28013925 -4047.55224379 1688.27210454 -0.09400700 -2129.34015788 1061.28704464 2.00637534 69.999953676820 69.999953676820 139.999907353641 -70.152827916904 -6.266349748177 -76.419177665080 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 8.9002 0.5439 0.5346 8.9500 0.5406 8.9033 0.5306 0.5440 0.5241 8.9434 0.5435 8.9417 0.5413 8.9336 0.5507 0.5464 8.9097 0.5449 0.5418 8.9437 0.5390 0.5454 8.9411 0.5458 0.5524 8.8983 0.5261 0.5322 8.9508 0.5515 0.5431 8.8970 0.5506 0.5404 8.8967 0.5306 0.5296 8.9018 0.5302 0.5227 0.5315 0.5312 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 -0.9002 0.4561 0.4654 -0.9500 0.4594 -0.9033 0.4694 0.4560 0.4759 -0.9434 0.4565 -0.9417 0.4587 -0.9336 0.4493 0.4536 -0.9097 0.4551 0.4582 -0.9437 0.4610 0.4546 -0.9411 0.4542 0.4476 -0.8983 0.4739 0.4678 -0.9508 0.4485 0.4569 -0.8970 0.4494 0.4596 -0.8967 0.4694 0.4704 -0.9018 0.4698 0.4773 0.4685 0.4688 1.6853 0.8147 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0.1266 0.1308 0.1904 0.6862 0.6631 0.1491 0.1479 0.1509 0.6919 0.6956 0.1791 0.1303 0.6755 0.7755 0.1417 0.6674 0.6613 0.1192 0.1405 0.6887 0.7091 0.1536 0.1283 0.1092 0.6442 0.7644 0.6744 0.6852 0.6993 0.7705 0.7628 0.6229 0.6105 0.7631 0 10 0 15 0 39 0 41 1 9 1 34 2 11 2 28 3 4 3 7 3 38 4 34 5 6 5 8 5 26 5 30 7 25 8 9 9 10 11 12 11 21 11 39 12 16 13 14 13 15 13 36 14 19 16 17 16 18 17 31 19 20 19 21 19 32 20 37 22 23 22 24 22 29 23 37 24 25 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018491520 -1067.936156410617 0.05144 0.16598 0.21742 2.53608 0.27069 2.80677 -1.06153 -0.12658 -1.18811 3.05562 7.76678 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:2.0156,-.9729,-2.3508;2.3223,1.8264,-1.2248;-1.0261,-.9854,-1.3359;.9427,2.3286,2.3131;1.657,2.0889,1.6875;-.5676,2.4423,-1.8004;-.8079,3.0461,-2.51;.2622,2.762,1.7606;.3878,2.2033,-1.9506;1.9696,1.7952,-2.1363;1.9755,.8412,-2.3471;-.3538,-1.7152,-1.3693;-.8756,-2.5395,-1.4669;3.0576,-1.0928,.275;2.27,-1.4703,.7099;2.8361,-1.1397,-.6734;-2.0397,-3.8988,-1.2635;-2.1672,-3.682,-.3165;-2.8179,-3.5345,-1.696;.5569,-2.093,1.2038;.2834,-1.309,1.7272;.2383,-1.9123,.292;-2.6231,.9152,1.3581;-1.8927,.5004,1.857;-2.2843,1.8107,1.1841;-1.1191,3.2619,.7141;-.8945,3.0438,-.2193;-1.4087,4.1792,.7084;-2.1633,.2284,-1.2896;-2.3651,.3874,-.3432;-1.6375,1.0085,-1.5534;-2.1822,-3.0676,1.3882;-1.2349,-2.8555,1.4535;-2.5985,-2.2063,1.2773;2.8566,1.5706,.493;3.7403,1.9154,.6566;2.9533,.584,.4778;-.3314,.0305,2.6601;.183,.8784,2.5766;1.121,-1.3007,-2.0996;-.4035,-.1436,3.6039;2.2837,-1.4849,-3.1198; 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 1291.2270260088 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 2.971e-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" 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:2.0156,-.9729,-2.3508;2.3223,1.8264,-1.2248;-1.0261,-.9854,-1.3359;.9427,2.3286,2.3131;1.657,2.0889,1.6875;-.5676,2.4423,-1.8004;-.8079,3.0461,-2.51;.2622,2.762,1.7606;.3878,2.2033,-1.9506;1.9696,1.7952,-2.1363;1.9755,.8412,-2.3471;-.3538,-1.7152,-1.3693;-.8756,-2.5395,-1.4669;3.0576,-1.0928,.275;2.27,-1.4703,.7099;2.8361,-1.1397,-.6734;-2.0397,-3.8988,-1.2635;-2.1672,-3.682,-.3165;-2.8179,-3.5345,-1.696;.5569,-2.093,1.2038;.2834,-1.309,1.7272;.2383,-1.9123,.292;-2.6231,.9152,1.3581;-1.8927,.5004,1.857;-2.2843,1.8107,1.1841;-1.1191,3.2619,.7141;-.8945,3.0438,-.2193;-1.4087,4.1792,.7084;-2.1633,.2284,-1.2896;-2.3651,.3874,-.3432;-1.6375,1.0085,-1.5534;-2.1822,-3.0676,1.3882;-1.2349,-2.8555,1.4535;-2.5985,-2.2063,1.2773;2.8566,1.5706,.493;3.7403,1.9154,.6566;2.9533,.584,.4778;-.3314,.0305,2.6601;.183,.8784,2.5766;1.121,-1.3007,-2.0996;-.4035,-.1436,3.6039;2.2837,-1.4849,-3.1198; 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 3004 GEPOL Volume 1606.3796 GEPOL Surface-area 1239.6109 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05310507 1291.22702601 -2359.28013107 -4047.55183261 1688.27170154 -0.09400703 -2129.33952693 1061.28642187 2.00637593 69.999953678547 69.999953678547 139.999907357095 -70.152809567134 -6.266348915551 -76.419158482686 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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