Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.8017,1.8176,1.0379;-1.5491,3.2971,.1775;.2233,3.5988,-.9632;2.1961,1.2961,-1.6277;2.6606,.4391,-1.6538;3.1288,-1.3482,-1.5968;3.8031,-1.6996,-2.187;1.2569,1.042,-1.7084;2.2674,-1.7005,-1.9294;-2.4847,2.9881,.2383;-3.0223,3.7832,.3048;.0728,3.7918,-.0317;.6716,3.1757,.434;-2.8954,1.1359,-1.8088;-2.7974,1.865,-1.1661;-3.2949,.4191,-1.2821;-1.9992,-2.9077,-.1562;-1.7363,-2.8861,-1.0818;-1.1724,-2.758,.3383;-2.7754,.8222,1.9579;-2.7289,1.6562,1.4519;-3.2228,.205,1.3465;-3.7494,-.8568,-.0217;-4.627,-1.2512,-.0099;-3.1141,-1.6099,-.0521;2.9283,-2.1941,1.039;3.0531,-1.9513,.1004;3.1586,-1.3777,1.5314;-.3659,.1765,-1.4733;-1.2585,.5253,-1.6999;-.3581,.1289,-.4903;.3306,-2.5329,1.4133;1.3106,-2.445,1.2523;.2407,-2.9296,2.285;-.2698,.0971,1.2567;-.107,-.8566,1.4256;-1.1707,.3172,1.5936;.6704,-2.1895,-2.2857;.5291,-2.8074,-1.5609;.1953,-1.3696,-2.0114;3.6079,.1625,2.3219;2.9985,.7994,1.8923;2.0535,1.6326,.1036;4.4678,.3586,1.9375;1.0454,1.2096,1.1982; 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 1462.3192548800 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 3.056e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.8017,1.8176,1.0379;-1.5491,3.2971,.1775;.2233,3.5988,-.9632;2.1961,1.2961,-1.6277;2.6606,.4391,-1.6538;3.1288,-1.3482,-1.5968;3.8031,-1.6996,-2.187;1.2569,1.042,-1.7084;2.2674,-1.7005,-1.9294;-2.4847,2.9881,.2383;-3.0223,3.7832,.3048;.0728,3.7918,-.0317;.6716,3.1757,.434;-2.8954,1.1359,-1.8088;-2.7974,1.865,-1.1661;-3.2949,.4191,-1.2821;-1.9992,-2.9077,-.1562;-1.7363,-2.8861,-1.0818;-1.1724,-2.758,.3383;-2.7754,.8222,1.9579;-2.7289,1.6562,1.4519;-3.2228,.205,1.3465;-3.7494,-.8568,-.0217;-4.627,-1.2512,-.0099;-3.1141,-1.6099,-.0521;2.9283,-2.1941,1.039;3.0531,-1.9513,.1004;3.1586,-1.3777,1.5314;-.3659,.1765,-1.4733;-1.2585,.5253,-1.6999;-.3581,.1289,-.4903;.3306,-2.5329,1.4133;1.3106,-2.445,1.2523;.2407,-2.9296,2.285;-.2698,.0971,1.2567;-.107,-.8566,1.4256;-1.1707,.3172,1.5936;.6704,-2.1895,-2.2857;.5291,-2.8074,-1.5609;.1953,-1.3696,-2.0114;3.6079,.1625,2.3219;2.9985,.7994,1.8923;2.0535,1.6326,.1036;4.4678,.3586,1.9375;1.0454,1.2096,1.1982; 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 1722.1423 GEPOL Surface-area 1334.5074 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34322741 1462.31925488 -2606.66248229 -4493.66780587 1887.00532358 -0.10432603 -2281.42651117 1137.08328377 2.00638471 74.999749703232 74.999749703232 149.999499406464 -75.162509495446 -6.713531839230 -81.876041334676 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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3.6105 4.2685 4.4352 4.6669 4.9092 5.4358 5.8604 6.2267 6.3691 6.7842 6.8969 7.0894 7.5493 8.1271 8.2981 8.4709 8.7375 9.1029 9.2616 9.3301 9.3636 9.5731 9.8275 9.8959 10.0047 10.0647 10.1533 10.2362 21.6665 22.0434 22.1975 22.3943 22.7380 22.9528 23.3114 23.4306 23.6081 23.8586 23.9410 24.1881 24.4292 24.6206 24.7759 25.0900 25.2235 25.4598 25.5321 25.5508 25.7593 26.0907 26.1459 26.2758 26.8167 27.1369 27.1656 27.4173 27.6360 27.7612 27.9274 28.1000 28.3559 28.5628 28.8957 29.0801 29.3798 29.4882 30.1078 30.1996 30.2445 30.4829 30.8220 30.8967 31.0832 31.2578 31.6764 31.8269 31.9743 32.1095 32.3661 32.5977 32.7676 32.8850 33.0968 33.4531 33.4926 33.5476 33.8811 34.3141 34.4855 35.1070 35.1811 35.4467 35.8820 36.0653 37.1925 37.8940 38.1628 38.5107 39.0852 39.7282 40.3592 40.7898 40.8299 46.8069 47.0712 47.3718 47.8805 47.9923 48.0375 48.1712 48.2618 48.3112 48.3572 48.3692 48.3729 48.4465 48.4758 48.5014 48.5303 48.5635 48.5801 48.6139 48.6747 48.6818 48.7139 48.7314 48.7830 48.8164 48.8404 48.8955 48.9528 48.9771 49.0054 49.0205 49.0602 49.1355 49.2313 49.3176 49.3563 49.4315 49.5689 49.8376 50.3293 50.6260 51.0348 51.0927 51.5310 51.8836 52.3777 52.9995 53.3922 53.5952 53.6829 53.9873 54.2440 54.5342 54.5906 54.7615 54.9053 55.4791 55.8740 56.0425 56.5870 67.3299 68.0856 68.2666 68.6039 68.9621 69.0967 69.3284 69.5385 69.7775 69.8661 70.4357 71.2169 71.3872 71.8085 73.0430 73.5868 73.9565 74.1980 74.3716 74.5324 74.6436 74.7502 75.1187 75.3937 75.4599 75.5073 75.8395 76.1680 76.5320 76.6475 687.0023 688.3229 689.0759 690.6665 690.9902 692.6429 693.6822 694.1108 694.7490 695.1450 696.0125 696.2566 696.4898 696.8565 697.8772 -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 -0.937745 0.472155 0.462094 -0.941051 0.451253 -0.897555 0.469162 0.451826 0.469566 -0.898377 0.468431 -0.902189 0.457339 -0.942561 0.452612 0.452076 -0.906910 0.461787 0.469806 -0.944076 0.455294 0.453992 -0.898326 0.468414 0.472535 -0.951268 0.454144 0.451217 -0.943786 0.456630 0.458805 -0.908359 0.476271 0.467460 -0.944954 0.469428 0.460061 -0.914864 0.458482 0.466661 -0.912864 0.458482 0.452920 0.457743 0.468235 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 8.9377 0.5278 0.5379 8.9411 0.5487 8.8976 0.5308 0.5482 0.5304 8.8984 0.5316 8.9022 0.5427 8.9426 0.5474 0.5479 8.9069 0.5382 0.5302 8.9441 0.5447 0.5460 8.8983 0.5316 0.5275 8.9513 0.5459 0.5488 8.9438 0.5434 0.5412 8.9084 0.5237 0.5325 8.9450 0.5306 0.5399 8.9149 0.5415 0.5333 8.9129 0.5415 0.5471 0.5423 0.5318 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 -0.9377 0.4722 0.4621 -0.9411 0.4513 -0.8976 0.4692 0.4518 0.4696 -0.8984 0.4684 -0.9022 0.4573 -0.9426 0.4526 0.4521 -0.9069 0.4618 0.4698 -0.9441 0.4553 0.4540 -0.8983 0.4684 0.4725 -0.9513 0.4541 0.4512 -0.9438 0.4566 0.4588 -0.9084 0.4763 0.4675 -0.9450 0.4694 0.4601 -0.9149 0.4585 0.4667 -0.9129 0.4585 0.4529 0.4577 0.4682 1.6502 0.8021 0.7726 1.6020 0.8192 1.6896 0.7653 0.8180 0.8028 1.6880 0.7651 1.6454 0.8164 1.6032 0.8184 0.8176 1.6425 0.7783 0.7996 1.6042 0.8143 0.8168 1.6875 0.7654 0.8013 1.5930 0.8179 0.8242 1.6386 0.8236 0.8155 1.6744 0.8009 0.7658 1.6381 0.8036 0.8198 1.6333 0.7809 0.8079 1.6259 0.8153 0.8231 0.7748 0.8031 1.6502 0.8021 0.7726 1.6020 0.8192 1.6896 0.7653 0.8180 0.8028 1.6880 0.7651 1.6454 0.8164 1.6032 0.8184 0.8176 1.6425 0.7783 0.7996 1.6042 0.8143 0.8168 1.6875 0.7654 0.8013 1.5930 0.8179 0.8242 1.6386 0.8236 0.8155 1.6744 0.8009 0.7658 1.6381 0.8036 0.8198 1.6333 0.7809 0.8079 1.6259 0.8153 0.8231 0.7748 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1352 0.1440 0.6569 0.6560 0.6357 0.1640 0.7687 0.6971 0.6936 0.1624 0.1229 0.7632 0.6306 0.1341 0.1221 0.1678 0.7635 0.1261 0.1237 0.6796 0.6909 0.6968 0.1711 0.1194 0.7605 0.6848 0.1587 0.1068 0.6905 0.6882 0.1814 0.1273 0.7636 0.6389 0.6828 0.6734 0.1884 0.1509 0.6507 0.6499 0.1512 0.1551 0.6089 0.7642 0.1505 0.6458 0.6350 0.1411 0.7636 0.6532 0.6685 0.7758 0 12 0 41 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 42 4 5 5 6 5 8 5 26 7 28 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 32 27 40 28 29 28 30 28 39 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.021029082 -1144.218619464321 -0.51418 -0.22347 -0.73765 -1.42041 -0.24047 -1.66088 -0.79021 -0.02679 -0.81701 1.99252 5.06459 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.802,1.8179,1.0378;-1.5499,3.2968,.1766;.2242,3.5983,-.9635;2.1984,1.2972,-1.6282;2.6618,.4397,-1.6535;3.1294,-1.3485,-1.597;3.8039,-1.7001,-2.1866;1.2593,1.0433,-1.7096;2.2684,-1.6998,-1.931;-2.4857,2.9882,.2371;-3.023,3.7834,.3032;.0725,3.792,-.0325;.6717,3.1778,.4343;-2.8965,1.1342,-1.8092;-2.7993,1.8642,-1.1675;-3.2947,.4177,-1.2808;-2.0004,-2.9109,-.1556;-1.7373,-2.8885,-1.0808;-1.1741,-2.7596,.3388;-2.7763,.8234,1.9588;-2.7307,1.6569,1.4519;-3.2227,.2055,1.3474;-3.7479,-.8579,-.02;-4.6258,-1.2515,-.0074;-3.1136,-1.6121,-.0508;2.9284,-2.196,1.0378;3.0543,-1.953,.0996;3.1573,-1.3791,1.5303;-.3657,.1781,-1.4728;-1.2586,.5264,-1.699;-.3579,.1312,-.49;.3309,-2.5319,1.4125;1.3108,-2.4454,1.2515;.2409,-2.9266,2.2855;-.2701,.0987,1.257;-.1069,-.855,1.4259;-1.1705,.3188,1.5946;.6705,-2.1876,-2.2872;.5297,-2.8048,-1.5622;.1959,-1.3683,-2.0127;3.6062,.1596,2.3228;2.9979,.7977,1.894;2.0544,1.6332,.1037;4.4665,.3558,1.9396;1.0454,1.2096,1.1965; 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 1462.1456598631 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 3.054e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.802,1.8179,1.0378;-1.5499,3.2968,.1766;.2242,3.5983,-.9635;2.1984,1.2972,-1.6282;2.6618,.4397,-1.6535;3.1294,-1.3485,-1.597;3.8039,-1.7001,-2.1866;1.2593,1.0433,-1.7096;2.2684,-1.6998,-1.931;-2.4857,2.9882,.2371;-3.023,3.7834,.3032;.0725,3.792,-.0325;.6717,3.1778,.4343;-2.8965,1.1342,-1.8092;-2.7993,1.8642,-1.1675;-3.2947,.4177,-1.2808;-2.0004,-2.9109,-.1556;-1.7373,-2.8885,-1.0808;-1.1741,-2.7596,.3388;-2.7763,.8234,1.9588;-2.7307,1.6569,1.4519;-3.2227,.2055,1.3474;-3.7479,-.8579,-.02;-4.6258,-1.2515,-.0074;-3.1136,-1.6121,-.0508;2.9284,-2.196,1.0378;3.0543,-1.953,.0996;3.1573,-1.3791,1.5303;-.3657,.1781,-1.4728;-1.2586,.5264,-1.699;-.3579,.1312,-.49;.3309,-2.5319,1.4125;1.3108,-2.4454,1.2515;.2409,-2.9266,2.2855;-.2701,.0987,1.257;-.1069,-.855,1.4259;-1.1705,.3188,1.5946;.6705,-2.1876,-2.2872;.5297,-2.8048,-1.5622;.1959,-1.3683,-2.0127;3.6062,.1596,2.3228;2.9979,.7977,1.894;2.0544,1.6332,.1037;4.4665,.3558,1.9396;1.0454,1.2096,1.1965; 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 1722.1187 GEPOL Surface-area 1334.7563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34316249 1462.14565986 -2606.48882235 -4493.31850600 1886.82968365 -0.10433211 -2281.43117404 1137.08801156 2.00638047 74.999745060677 74.999745060677 149.999490121354 -75.163058763345 -6.713489173954 -81.876547937299 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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3.6101 4.2673 4.4351 4.6665 4.9085 5.4363 5.8596 6.2296 6.3686 6.7843 6.8964 7.0880 7.5501 8.1248 8.2962 8.4692 8.7348 9.1015 9.2607 9.3273 9.3622 9.5718 9.8300 9.8944 10.0084 10.0610 10.1520 10.2379 21.6667 22.0435 22.1982 22.3953 22.7380 22.9522 23.3101 23.4323 23.6081 23.8581 23.9400 24.1862 24.4264 24.6215 24.7812 25.0912 25.2250 25.4620 25.5356 25.5541 25.7593 26.0934 26.1483 26.2780 26.8195 27.1390 27.1685 27.4201 27.6368 27.7634 27.9272 28.1023 28.3531 28.5606 28.8936 29.0806 29.3773 29.4892 30.1003 30.2003 30.2429 30.4805 30.8230 30.8983 31.0781 31.2550 31.6717 31.8252 31.9743 32.1104 32.3655 32.5906 32.7615 32.8825 33.0920 33.4511 33.4926 33.5462 33.8825 34.3139 34.4798 35.1032 35.1818 35.4446 35.8819 36.0685 37.1887 37.8932 38.1607 38.5025 39.0915 39.7324 40.3619 40.7854 40.8301 46.8057 47.0705 47.3719 47.8776 47.9909 48.0351 48.1674 48.2588 48.3099 48.3565 48.3676 48.3698 48.4456 48.4746 48.5014 48.5282 48.5616 48.5792 48.6118 48.6740 48.6803 48.7136 48.7312 48.7843 48.8175 48.8409 48.8942 48.9533 48.9786 49.0054 49.0207 49.0606 49.1345 49.2310 49.3164 49.3551 49.4309 49.5676 49.8357 50.3266 50.6235 51.0354 51.0892 51.5253 51.8843 52.3737 53.0002 53.3935 53.5948 53.6836 53.9884 54.2521 54.5373 54.5928 54.7594 54.9057 55.4799 55.8717 56.0484 56.5889 67.3218 68.0797 68.2580 68.6071 68.9602 69.0857 69.3256 69.5317 69.7779 69.8644 70.4349 71.2217 71.3956 71.8105 73.0422 73.5896 73.9506 74.2023 74.3628 74.5232 74.6342 74.7428 75.1211 75.3877 75.4608 75.5060 75.8377 76.1650 76.5421 76.6610 687.0025 688.3214 689.0753 690.6661 690.9863 692.6387 693.6763 694.1065 694.7447 695.1435 696.0086 696.2521 696.4906 696.8556 697.8737 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 -0.937789 0.472130 0.462107 -0.940863 0.451257 -0.897536 0.469185 0.451775 0.469575 -0.898362 0.468415 -0.902126 0.457298 -0.942489 0.452583 0.452080 -0.906742 0.461835 0.469752 -0.944057 0.455224 0.453966 -0.898317 0.468388 0.472530 -0.951286 0.454151 0.451228 -0.943892 0.456534 0.458774 -0.908389 0.476247 0.467440 -0.944852 0.469401 0.460055 -0.914785 0.458486 0.466576 -0.912748 0.458442 0.452808 0.457800 0.468191 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 8.9378 0.5279 0.5379 8.9409 0.5487 8.8975 0.5308 0.5482 0.5304 8.8984 0.5316 8.9021 0.5427 8.9425 0.5474 0.5479 8.9067 0.5382 0.5302 8.9441 0.5448 0.5460 8.8983 0.5316 0.5275 8.9513 0.5458 0.5488 8.9439 0.5435 0.5412 8.9084 0.5238 0.5326 8.9449 0.5306 0.5399 8.9148 0.5415 0.5334 8.9127 0.5416 0.5472 0.5422 0.5318 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 -0.9378 0.4721 0.4621 -0.9409 0.4513 -0.8975 0.4692 0.4518 0.4696 -0.8984 0.4684 -0.9021 0.4573 -0.9425 0.4526 0.4521 -0.9067 0.4618 0.4698 -0.9441 0.4552 0.4540 -0.8983 0.4684 0.4725 -0.9513 0.4542 0.4512 -0.9439 0.4565 0.4588 -0.9084 0.4762 0.4674 -0.9449 0.4694 0.4601 -0.9148 0.4585 0.4666 -0.9127 0.4584 0.4528 0.4578 0.4682 1.6501 0.8022 0.7726 1.6022 0.8192 1.6896 0.7653 0.8180 0.8028 1.6879 0.7651 1.6454 0.8164 1.6033 0.8184 0.8176 1.6427 0.7782 0.7996 1.6042 0.8144 0.8168 1.6875 0.7654 0.8013 1.5930 0.8179 0.8241 1.6383 0.8237 0.8155 1.6744 0.8010 0.7658 1.6382 0.8036 0.8198 1.6334 0.7808 0.8081 1.6261 0.8154 0.8232 0.7748 0.8032 1.6501 0.8022 0.7726 1.6022 0.8192 1.6896 0.7653 0.8180 0.8028 1.6879 0.7651 1.6454 0.8164 1.6033 0.8184 0.8176 1.6427 0.7782 0.7996 1.6042 0.8144 0.8168 1.6875 0.7654 0.8013 1.5930 0.8179 0.8241 1.6383 0.8237 0.8155 1.6744 0.8010 0.7658 1.6382 0.8036 0.8198 1.6334 0.7808 0.8081 1.6261 0.8154 0.8232 0.7748 0.8032 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1350 0.1439 0.6572 0.6560 0.6358 0.1638 0.7687 0.6972 0.6940 0.1623 0.1228 0.7632 0.6308 0.1341 0.1218 0.1677 0.7635 0.1260 0.1237 0.6799 0.6911 0.6967 0.1711 0.1194 0.7605 0.6850 0.1588 0.1067 0.6907 0.6883 0.1813 0.1273 0.7637 0.6388 0.6828 0.6733 0.1884 0.1509 0.6508 0.6501 0.1510 0.1549 0.6089 0.7643 0.1505 0.6459 0.6351 0.1411 0.7636 0.6536 0.6687 0.7758 0 12 0 41 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 42 4 5 5 6 5 8 5 26 7 28 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 32 27 40 28 29 28 30 28 39 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.021022564 -1144.218621706588 -0.51076 -0.22187 -0.73263 -1.41529 -0.24150 -1.65678 -0.78632 -0.02717 -0.81349 1.98581 5.04753 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.802,1.8179,1.0378;-1.5499,3.2968,.1766;.2242,3.5983,-.9635;2.1984,1.2972,-1.6282;2.6618,.4397,-1.6535;3.1294,-1.3485,-1.597;3.8039,-1.7001,-2.1866;1.2593,1.0433,-1.7096;2.2684,-1.6998,-1.931;-2.4857,2.9882,.2371;-3.023,3.7834,.3032;.0725,3.792,-.0325;.6717,3.1778,.4343;-2.8965,1.1342,-1.8092;-2.7993,1.8642,-1.1675;-3.2947,.4177,-1.2808;-2.0004,-2.9109,-.1556;-1.7373,-2.8885,-1.0808;-1.1741,-2.7596,.3388;-2.7763,.8234,1.9588;-2.7307,1.6569,1.4519;-3.2227,.2055,1.3474;-3.7479,-.8579,-.02;-4.6258,-1.2515,-.0074;-3.1136,-1.6121,-.0508;2.9284,-2.196,1.0378;3.0543,-1.953,.0996;3.1573,-1.3791,1.5303;-.3657,.1781,-1.4728;-1.2586,.5264,-1.699;-.3579,.1312,-.49;.3309,-2.5319,1.4125;1.3108,-2.4454,1.2515;.2409,-2.9266,2.2855;-.2701,.0987,1.257;-.1069,-.855,1.4259;-1.1705,.3188,1.5946;.6705,-2.1876,-2.2872;.5297,-2.8048,-1.5622;.1959,-1.3683,-2.0127;3.6062,.1596,2.3228;2.9979,.7977,1.894;2.0544,1.6332,.1037;4.4665,.3558,1.9396;1.0454,1.2096,1.1965; 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 1462.1456598631 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 3.054e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.802,1.8179,1.0378;-1.5499,3.2968,.1766;.2242,3.5983,-.9635;2.1984,1.2972,-1.6282;2.6618,.4397,-1.6535;3.1294,-1.3485,-1.597;3.8039,-1.7001,-2.1866;1.2593,1.0433,-1.7096;2.2684,-1.6998,-1.931;-2.4857,2.9882,.2371;-3.023,3.7834,.3032;.0725,3.792,-.0325;.6717,3.1778,.4343;-2.8965,1.1342,-1.8092;-2.7993,1.8642,-1.1675;-3.2947,.4177,-1.2808;-2.0004,-2.9109,-.1556;-1.7373,-2.8885,-1.0808;-1.1741,-2.7596,.3388;-2.7763,.8234,1.9588;-2.7307,1.6569,1.4519;-3.2227,.2055,1.3474;-3.7479,-.8579,-.02;-4.6258,-1.2515,-.0074;-3.1136,-1.6121,-.0508;2.9284,-2.196,1.0378;3.0543,-1.953,.0996;3.1573,-1.3791,1.5303;-.3657,.1781,-1.4728;-1.2586,.5264,-1.699;-.3579,.1312,-.49;.3309,-2.5319,1.4125;1.3108,-2.4454,1.2515;.2409,-2.9266,2.2855;-.2701,.0987,1.257;-.1069,-.855,1.4259;-1.1705,.3188,1.5946;.6705,-2.1876,-2.2872;.5297,-2.8048,-1.5622;.1959,-1.3683,-2.0127;3.6062,.1596,2.3228;2.9979,.7977,1.894;2.0544,1.6332,.1037;4.4665,.3558,1.9396;1.0454,1.2096,1.1965; 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 1722.1187 GEPOL Surface-area 1334.7563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34315393 1462.14565986 -2606.48881379 -4493.31788673 1886.82907293 -0.10433243 -2281.43057520 1137.08742127 2.00638098 74.999745060768 74.999745060768 149.999490121535 -75.163041982593 -6.713488424030 -81.876530406623 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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