Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8323,3.4739,-1.2955;-1.2146,2.9257,.6442;.4074,2.0848,-.3639;3.3172,-.4262,.3919;4.2769,-.473,.4507;2.6314,.7673,-1.9247;2.7646,1.7233,-1.7564;3.1284,.016,-.4722;1.6793,.6359,-1.7944;-2.1856,2.8373,.7183;-2.5219,3.7292,.8527;.594,2.8236,.2408;1.0701,2.3769,.9802;-2.6365,1.1604,-1.5494;-2.6013,1.8334,-.8472;-3.0669,.3922,-1.1235;-1.9382,-3.0977,-.5396;-1.2995,-2.8419,-1.2276;-1.3851,-3.1717,.2591;-2.8428,.4594,2.0978;-2.698,1.3392,1.7052;-3.213,-.0725,1.3684;-3.5916,-1.0248,-.1529;-4.4847,-1.3563,-.2898;-2.9881,-1.7968,-.2964;2.1234,-2.9359,-.0962;2.5668,-2.0922,.1176;1.5879,-2.735,-.8874;-.1168,.287,-1.0699;-1.019,.5989,-1.3267;-.1916,.0284,-.1214;-.0143,-3.0539,1.5204;.1373,-3.6092,2.292;.8223,-3.0745,.9902;-.2978,-.3503,1.6035;-.2318,-1.3249,1.682;-1.2137,-.1004,1.8662;.2806,-2.2067,-2.0785;.1512,-1.2729,-1.797;.4508,-2.1749,-3.0255;1.8391,1.2711,2.1323;2.4806,.7912,1.5779;3.56,3.5239,-.6673;1.0601,.6774,2.1144;2.0369,3.3919,-.7339; 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 1475.5354062549 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 3.188e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8323,3.4739,-1.2955;-1.2146,2.9257,.6442;.4074,2.0848,-.3639;3.3172,-.4262,.3919;4.2769,-.473,.4507;2.6314,.7673,-1.9247;2.7646,1.7233,-1.7564;3.1284,.016,-.4722;1.6793,.6359,-1.7944;-2.1856,2.8373,.7183;-2.5219,3.7292,.8527;.594,2.8236,.2408;1.0701,2.3769,.9802;-2.6365,1.1604,-1.5494;-2.6013,1.8334,-.8472;-3.0669,.3922,-1.1235;-1.9382,-3.0977,-.5396;-1.2995,-2.8419,-1.2276;-1.3851,-3.1717,.2591;-2.8428,.4594,2.0978;-2.698,1.3392,1.7052;-3.213,-.0725,1.3684;-3.5916,-1.0248,-.1529;-4.4847,-1.3563,-.2898;-2.9881,-1.7968,-.2964;2.1234,-2.9359,-.0962;2.5668,-2.0922,.1176;1.5879,-2.735,-.8874;-.1168,.287,-1.0699;-1.019,.5989,-1.3267;-.1916,.0284,-.1214;-.0143,-3.0539,1.5204;.1373,-3.6092,2.292;.8223,-3.0745,.9902;-.2978,-.3503,1.6035;-.2318,-1.3249,1.682;-1.2137,-.1004,1.8662;.2806,-2.2067,-2.0785;.1512,-1.2729,-1.797;.4508,-2.1749,-3.0255;1.8391,1.2711,2.1323;2.4806,.7912,1.5779;3.56,3.5239,-.6673;1.0601,.6774,2.1144;2.0369,3.3919,-.7339; 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 3215 GEPOL Volume 1713.3524 GEPOL Surface-area 1296.2048 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34903479 1475.53540625 -2619.88444105 -4520.09400879 1900.20956774 -0.09588682 -2281.38659211 1137.03755731 2.00643029 74.999613291870 74.999613291870 149.999226583740 -75.152626029110 -6.713510537127 -81.866136566237 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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3.6162 4.3319 4.4509 4.6000 5.1491 5.5985 6.0404 6.3068 6.4405 6.5360 6.8663 7.1277 7.8681 8.2161 8.3615 8.6592 8.8090 8.8870 9.0815 9.2317 9.3447 9.3557 9.5428 9.5773 9.6433 9.8777 9.9995 10.0979 21.7325 22.2731 22.3627 22.4618 22.8647 22.9480 23.1572 23.5834 23.6304 23.8594 23.9384 23.9948 24.4806 24.7331 25.0229 25.0853 25.1457 25.5492 25.6442 25.8313 26.0974 26.2660 26.3932 26.6770 26.8744 26.9832 27.2524 27.5821 27.6916 27.9554 28.2396 28.3783 28.4681 28.7197 28.7901 29.0530 29.3154 29.8709 29.9564 30.1497 30.2261 30.7017 30.7472 30.9064 30.9900 31.2516 31.5586 31.6398 31.9921 32.0643 32.1665 32.6385 32.7061 32.9614 33.2244 33.4386 33.6060 33.9225 34.0548 34.1481 34.4401 34.8688 35.5309 35.6049 36.6878 36.9803 37.4082 37.9687 38.5279 38.8338 39.2639 39.4538 40.0315 40.3148 40.7846 46.8695 47.1340 47.3057 47.8448 47.9870 48.1073 48.1752 48.2400 48.2683 48.2970 48.3400 48.4188 48.4635 48.4989 48.5007 48.5330 48.5716 48.5806 48.6174 48.6443 48.6949 48.7170 48.7778 48.7953 48.8510 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0.456365 -0.938490 0.450613 0.457125 -0.931816 0.453377 0.457485 -0.938937 0.454448 0.455026 -0.902287 0.467940 0.472308 -0.941137 0.452921 0.453402 -0.931748 0.462307 0.462529 -0.900984 0.470477 0.468613 -0.939553 0.466602 0.457897 -0.899854 0.474186 0.467969 -0.943182 0.446566 0.459104 0.455902 0.458419 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 8.9078 0.5346 0.5458 8.8985 0.5342 8.9345 0.5493 0.5353 0.5403 8.8901 0.5286 8.9146 0.5436 8.9385 0.5494 0.5429 8.9318 0.5466 0.5425 8.9389 0.5456 0.5450 8.9023 0.5321 0.5277 8.9411 0.5471 0.5466 8.9317 0.5377 0.5375 8.9010 0.5295 0.5314 8.9396 0.5334 0.5421 8.8999 0.5258 0.5320 8.9432 0.5534 0.5409 0.5441 0.5416 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 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1.6699 0.8169 0.8127 1.6843 0.7644 0.8057 1.6454 0.8066 0.8201 1.6824 0.7960 0.7668 1.6012 0.8227 0.7740 0.8144 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1481 0.7752 0.6810 0.6700 0.1303 0.6998 0.7668 0.6315 0.1297 0.1169 0.6773 0.1755 0.7134 0.7614 0.1115 0.1134 0.6547 0.1298 0.1659 0.7043 0.6822 0.1788 0.1304 0.7023 0.6961 0.1731 0.1131 0.1149 0.6997 0.6911 0.1750 0.1218 0.7638 0.6273 0.6893 0.6915 0.1774 0.1248 0.6350 0.6464 0.1442 0.1562 0.7613 0.6259 0.1450 0.6562 0.6425 0.1306 0.6427 0.7644 0.7063 0.6839 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021526839 -1144.219581933160 0.05206 -0.13593 -0.08387 0.00279 -0.09772 -0.09492 0.14456 -0.06921 0.07534 0.14738 0.37461 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8356,3.4741,-1.2948;-1.2138,2.9257,.6468;.408,2.0886,-.3637;3.3164,-.4254,.3922;4.2758,-.4717,.4515;2.6292,.7669,-1.9235;2.7642,1.7222,-1.7542;3.1285,.0157,-.4727;1.6773,.6368,-1.7907;-2.1844,2.836,.7191;-2.5217,3.7273,.8506;.5955,2.8269,.2408;1.0709,2.3789,.9798;-2.6348,1.1594,-1.5469;-2.5992,1.8316,-.8441;-3.0678,.3919,-1.1218;-1.9386,-3.0983,-.5402;-1.2995,-2.841,-1.227;-1.3858,-3.173,.2586;-2.8429,.4567,2.0963;-2.7009,1.3371,1.7041;-3.216,-.0741,1.3672;-3.5933,-1.027,-.1527;-4.4856,-1.3589,-.2909;-2.9886,-1.7977,-.2985;2.1223,-2.9348,-.0966;2.5667,-2.0909,.115;1.5882,-2.7341,-.8885;-.1159,.2858,-1.0705;-1.0186,.5968,-1.3262;-.1901,.0277,-.1218;-.0141,-3.0522,1.5202;.1385,-3.6047,2.293;.8217,-3.0736,.9891;-.2971,-.3487,1.6021;-.2302,-1.3235,1.6813;-1.2131,-.1001,1.8644;.279,-2.2068,-2.0775;.1524,-1.2726,-1.7966;.4454,-2.1758,-3.0247;1.8377,1.2734,2.1294;2.4801,.7925,1.5769;3.5641,3.5164,-.6675;1.0604,.6781,2.1143;2.04,3.395,-.7328; 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 1475.7996039428 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 3.184e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.066 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8356,3.4741,-1.2948;-1.2138,2.9257,.6468;.408,2.0886,-.3637;3.3164,-.4254,.3922;4.2758,-.4717,.4515;2.6292,.7669,-1.9235;2.7642,1.7222,-1.7542;3.1285,.0157,-.4727;1.6773,.6368,-1.7907;-2.1844,2.836,.7191;-2.5217,3.7273,.8506;.5955,2.8269,.2408;1.0709,2.3789,.9798;-2.6348,1.1594,-1.5469;-2.5992,1.8316,-.8441;-3.0678,.3919,-1.1218;-1.9386,-3.0983,-.5402;-1.2995,-2.841,-1.227;-1.3858,-3.173,.2586;-2.8429,.4567,2.0963;-2.7009,1.3371,1.7041;-3.216,-.0741,1.3672;-3.5933,-1.027,-.1527;-4.4856,-1.3589,-.2909;-2.9886,-1.7977,-.2985;2.1223,-2.9348,-.0966;2.5667,-2.0909,.115;1.5882,-2.7341,-.8885;-.1159,.2858,-1.0705;-1.0186,.5968,-1.3262;-.1901,.0277,-.1218;-.0141,-3.0522,1.5202;.1385,-3.6047,2.293;.8217,-3.0736,.9891;-.2971,-.3487,1.6021;-.2302,-1.3235,1.6813;-1.2131,-.1001,1.8644;.279,-2.2068,-2.0775;.1524,-1.2726,-1.7966;.4454,-2.1758,-3.0247;1.8377,1.2734,2.1294;2.4801,.7925,1.5769;3.5641,3.5164,-.6675;1.0604,.6781,2.1143;2.04,3.395,-.7328; 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 3217 GEPOL Volume 1713.0855 GEPOL Surface-area 1295.8890 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34911324 1475.79960394 -2620.14871719 -4520.62504969 1900.47633250 -0.09581816 -2281.39870125 1137.04958800 2.00641971 74.999609483477 74.999609483477 149.999218966953 -75.154030235237 -6.713711551566 -81.867741786803 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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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 -0.9077 0.4654 0.4540 -0.8984 0.4658 -0.9347 0.4506 0.4648 0.4599 -0.8900 0.4714 -0.9146 0.4565 -0.9385 0.4507 0.4571 -0.9319 0.4534 0.4574 -0.9389 0.4545 0.4551 -0.9024 0.4679 0.4723 -0.9411 0.4529 0.4535 -0.9320 0.4624 0.4626 -0.9010 0.4704 0.4687 -0.9396 0.4666 0.4579 -0.8999 0.4743 0.4679 -0.9432 0.4467 0.4591 0.4560 0.4584 1.6335 0.8043 0.8101 1.6834 0.7675 1.6122 0.8256 0.8108 0.8013 1.6896 0.7631 1.6718 0.8213 1.6100 0.8173 0.8147 1.6163 0.8148 0.8111 1.6082 0.8137 0.8152 1.6825 0.7656 0.8038 1.6030 0.8193 0.8159 1.6696 0.8169 0.8127 1.6842 0.7644 0.8056 1.6454 0.8067 0.8201 1.6825 0.7959 0.7669 1.6014 0.8226 0.7740 0.8143 0.8120 1.6335 0.8043 0.8101 1.6834 0.7675 1.6122 0.8256 0.8108 0.8013 1.6896 0.7631 1.6718 0.8213 1.6100 0.8173 0.8147 1.6163 0.8148 0.8111 1.6082 0.8137 0.8152 1.6825 0.7656 0.8038 1.6030 0.8193 0.8159 1.6696 0.8169 0.8127 1.6842 0.7644 0.8056 1.6454 0.8067 0.8201 1.6825 0.7959 0.7669 1.6014 0.8226 0.7740 0.8143 0.8120 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1480 0.7751 0.6812 0.6702 0.1302 0.7005 0.7668 0.6313 0.1298 0.1171 0.6775 0.1756 0.7129 0.7614 0.1117 0.1130 0.6543 0.1297 0.1663 0.7040 0.6824 0.1790 0.1302 0.7020 0.6964 0.1732 0.1135 0.1148 0.6999 0.6910 0.1750 0.1218 0.7638 0.6272 0.6893 0.6915 0.1775 0.1248 0.6348 0.6461 0.1445 0.1564 0.7614 0.6257 0.1452 0.6561 0.6425 0.1306 0.6423 0.7645 0.7061 0.6839 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021534950 -1144.219619614999 0.05134 -0.13634 -0.08499 -0.00103 -0.09745 -0.09848 0.14652 -0.06681 0.07970 0.15256 0.38778 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8477,3.4718,-1.2919;-1.2123,2.926,.6504;.4126,2.1021,-.3639;3.3147,-.4245,.3937;4.2741,-.4685,.4528;2.6226,.7643,-1.9184;2.7597,1.7191,-1.7522;3.1273,.0181,-.4705;1.6706,.6365,-1.7811;-2.1817,2.8323,.7216;-2.522,3.7225,.8471;.6007,2.837,.2437;1.0751,2.3833,.9802;-2.6297,1.1566,-1.5402;-2.5936,1.8258,-.8342;-3.0654,.3888,-1.1178;-1.9401,-3.1008,-.5422;-1.2998,-2.8401,-1.2266;-1.3881,-3.1747,.2571;-2.8472,.4483,2.093;-2.7059,1.3286,1.7011;-3.2191,-.0818,1.3623;-3.5983,-1.0336,-.1551;-4.4896,-1.3664,-.2943;-2.9919,-1.8038,-.2968;2.1213,-2.9323,-.0994;2.5636,-2.0869,.1114;1.5874,-2.7305,-.8908;-.1122,.282,-1.0721;-1.0146,.5962,-1.3248;-.1856,.0279,-.1219;-.0127,-3.0468,1.5182;.1424,-3.592,2.295;.8229,-3.0674,.9871;-.2966,-.3447,1.5986;-.2277,-1.3199,1.6773;-1.214,-.0997,1.8586;.2737,-2.2081,-2.0752;.1461,-1.2735,-1.7955;.4308,-2.1777,-3.0235;1.837,1.2792,2.1243;2.477,.7969,1.57;3.5775,3.5012,-.6661;1.0579,.6872,2.1089;2.0516,3.3985,-.7294; 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 1476.3256098318 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 3.173e-02 Time for diagonalization 0.017 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:2.8477,3.4718,-1.2919;-1.2123,2.926,.6504;.4126,2.1021,-.3639;3.3147,-.4245,.3937;4.2741,-.4685,.4528;2.6226,.7643,-1.9184;2.7597,1.7191,-1.7522;3.1273,.0181,-.4705;1.6706,.6365,-1.7811;-2.1817,2.8323,.7216;-2.522,3.7225,.8471;.6007,2.837,.2437;1.0751,2.3833,.9802;-2.6297,1.1566,-1.5402;-2.5936,1.8258,-.8342;-3.0654,.3888,-1.1178;-1.9401,-3.1008,-.5422;-1.2998,-2.8401,-1.2266;-1.3881,-3.1747,.2571;-2.8472,.4483,2.093;-2.7059,1.3286,1.7011;-3.2191,-.0818,1.3623;-3.5983,-1.0336,-.1551;-4.4896,-1.3664,-.2943;-2.9919,-1.8038,-.2968;2.1213,-2.9323,-.0994;2.5636,-2.0869,.1114;1.5874,-2.7305,-.8908;-.1122,.282,-1.0721;-1.0146,.5962,-1.3248;-.1856,.0279,-.1219;-.0127,-3.0468,1.5182;.1424,-3.592,2.295;.8229,-3.0674,.9871;-.2966,-.3447,1.5986;-.2277,-1.3199,1.6773;-1.214,-.0997,1.8586;.2737,-2.2081,-2.0752;.1461,-1.2735,-1.7955;.4308,-2.1777,-3.0235;1.837,1.2792,2.1243;2.477,.7969,1.57;3.5775,3.5012,-.6661;1.0579,.6872,2.1089;2.0516,3.3985,-.7294; 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 3214 GEPOL Volume 1712.4206 GEPOL Surface-area 1295.1712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34925597 1476.32560983 -2620.67486580 -4521.63508732 1900.96022152 -0.09608756 -2281.41177579 1137.06251982 2.00640839 74.999600390928 74.999600390928 149.999200781855 -75.155712857502 -6.714066083232 -81.869778940733 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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48.8744 48.8975 48.9136 48.9347 48.9583 49.0228 49.1213 49.2209 49.3042 49.4047 49.4752 49.5721 49.9431 50.4099 50.6577 50.7969 50.9506 51.3647 52.0005 52.7536 52.9486 53.2069 53.5817 53.7236 53.9653 54.1754 54.4317 54.4665 54.6246 54.7820 55.0250 55.1329 55.8302 56.0930 56.9003 67.5467 68.1568 68.2783 68.3422 68.7977 69.2151 69.2722 69.4723 69.6756 69.7218 70.1208 70.3140 70.5071 71.5961 73.0177 73.3448 73.5473 74.0257 74.0960 74.4991 74.5039 74.6291 74.6996 74.8667 74.9376 75.3120 75.4217 75.8361 76.0300 76.3351 687.6257 688.3439 689.1065 689.8070 691.2996 692.0018 693.8950 694.2372 694.5893 695.5231 695.6858 696.0459 696.1105 696.2735 697.5352 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 -0.907572 0.465316 0.453487 -0.898596 0.465721 -0.935318 0.450378 0.464938 0.460272 -0.889751 0.471506 -0.914213 0.456713 -0.938703 0.450960 0.456976 -0.931987 0.453498 0.457332 -0.938738 0.454505 0.455165 -0.902534 0.467942 0.472375 -0.941066 0.452906 0.453492 -0.932499 0.462510 0.462701 -0.901111 0.470376 0.468693 -0.939695 0.466637 0.457867 -0.900072 0.474444 0.467810 -0.943014 0.446832 0.459132 0.456201 0.458184 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 8.9076 0.5347 0.5465 8.8986 0.5343 8.9353 0.5496 0.5351 0.5397 8.8898 0.5285 8.9142 0.5433 8.9387 0.5490 0.5430 8.9320 0.5465 0.5427 8.9387 0.5455 0.5448 8.9025 0.5321 0.5276 8.9411 0.5471 0.5465 8.9325 0.5375 0.5373 8.9011 0.5296 0.5313 8.9397 0.5334 0.5421 8.9001 0.5256 0.5322 8.9430 0.5532 0.5409 0.5438 0.5418 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 -0.9076 0.4653 0.4535 -0.8986 0.4657 -0.9353 0.4504 0.4649 0.4603 -0.8898 0.4715 -0.9142 0.4567 -0.9387 0.4510 0.4570 -0.9320 0.4535 0.4573 -0.9387 0.4545 0.4552 -0.9025 0.4679 0.4724 -0.9411 0.4529 0.4535 -0.9325 0.4625 0.4627 -0.9011 0.4704 0.4687 -0.9397 0.4666 0.4579 -0.9001 0.4744 0.4678 -0.9430 0.4468 0.4591 0.4562 0.4582 1.6336 0.8044 0.8101 1.6833 0.7676 1.6117 0.8258 0.8105 0.8014 1.6899 0.7629 1.6719 0.8212 1.6100 0.8172 0.8147 1.6163 0.8149 0.8111 1.6085 0.8134 0.8152 1.6823 0.7656 0.8037 1.6032 0.8193 0.8158 1.6691 0.8167 0.8126 1.6841 0.7645 0.8057 1.6455 0.8066 0.8202 1.6826 0.7958 0.7670 1.6020 0.8226 0.7739 0.8142 0.8122 1.6336 0.8044 0.8101 1.6833 0.7676 1.6117 0.8258 0.8105 0.8014 1.6899 0.7629 1.6719 0.8212 1.6100 0.8172 0.8147 1.6163 0.8149 0.8111 1.6085 0.8134 0.8152 1.6823 0.7656 0.8037 1.6032 0.8193 0.8158 1.6691 0.8167 0.8126 1.6841 0.7645 0.8057 1.6455 0.8066 0.8202 1.6826 0.7958 0.7670 1.6020 0.8226 0.7739 0.8142 0.8122 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1478 0.7750 0.6817 0.6708 0.1298 0.7029 0.7669 0.6305 0.1300 0.1175 0.6779 0.1763 0.7111 0.7614 0.1125 0.1121 0.6530 0.1294 0.1674 0.7030 0.6827 0.1794 0.1299 0.7011 0.6970 0.1735 0.1146 0.1142 0.7006 0.6906 0.1750 0.1222 0.7638 0.6269 0.6891 0.6915 0.1779 0.1248 0.6343 0.6455 0.1456 0.1570 0.7614 0.6254 0.1459 0.6554 0.6426 0.1304 0.6411 0.7646 0.7055 0.6838 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021559402 -1144.219651439475 0.04050 -0.13723 -0.09673 0.01163 -0.09473 -0.08309 0.14325 -0.06115 0.08210 0.15166 0.38549 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8548,3.4698,-1.29;-1.212,2.925,.6522;.4152,2.1092,-.3646;3.3132,-.4227,.395;4.2728,-.467,.4529;2.6188,.7628,-1.9168;2.7589,1.7171,-1.7499;3.1247,.0162,-.4712;1.6666,.6369,-1.7769;-2.1816,2.8303,.7223;-2.5229,3.7207,.8465;.6027,2.8432,.2438;1.0773,2.3884,.98;-2.6281,1.1548,-1.5371;-2.591,1.8241,-.831;-3.0636,.3872,-1.1145;-1.9411,-3.1024,-.5418;-1.3002,-2.8429,-1.2265;-1.3896,-3.1744,.2578;-2.8495,.4437,2.0918;-2.7089,1.3242,1.7001;-3.2206,-.0867,1.3608;-3.6003,-1.0372,-.155;-4.4919,-1.3691,-.2952;-2.994,-1.8065,-.3022;2.1211,-2.9306,-.1009;2.5633,-2.0851,.11;1.5863,-2.7287,-.892;-.1104,.281,-1.0732;-1.0135,.5943,-1.3252;-.1826,.0293,-.1221;-.0114,-3.0429,1.5181;.1446,-3.5866,2.296;.8231,-3.0656,.9851;-.2966,-.3428,1.5966;-.2273,-1.318,1.6748;-1.2142,-.0988,1.857;.2684,-2.2091,-2.0746;.1451,-1.2739,-1.7937;.4241,-2.1785,-3.0233;1.8356,1.2833,2.1204;2.4781,.8003,1.5696;3.5849,3.4975,-.6644;1.0588,.688,2.1074;2.0589,3.3987,-.7274; 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 1476.5162255690 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 3.169e-02 Time for diagonalization 0.017 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:2.8548,3.4698,-1.29;-1.212,2.925,.6522;.4152,2.1092,-.3646;3.3132,-.4227,.395;4.2728,-.467,.4529;2.6188,.7628,-1.9168;2.7589,1.7171,-1.7499;3.1247,.0162,-.4712;1.6666,.6369,-1.7769;-2.1816,2.8303,.7223;-2.5229,3.7207,.8465;.6027,2.8432,.2438;1.0773,2.3884,.98;-2.6281,1.1548,-1.5371;-2.591,1.8241,-.831;-3.0636,.3872,-1.1145;-1.9411,-3.1024,-.5418;-1.3002,-2.8429,-1.2265;-1.3896,-3.1744,.2578;-2.8495,.4437,2.0918;-2.7089,1.3242,1.7001;-3.2206,-.0867,1.3608;-3.6003,-1.0372,-.155;-4.4919,-1.3691,-.2952;-2.994,-1.8065,-.3022;2.1211,-2.9306,-.1009;2.5633,-2.0851,.11;1.5863,-2.7287,-.892;-.1104,.281,-1.0732;-1.0135,.5943,-1.3252;-.1826,.0293,-.1221;-.0114,-3.0429,1.5181;.1446,-3.5866,2.296;.8231,-3.0656,.9851;-.2966,-.3428,1.5966;-.2273,-1.318,1.6748;-1.2142,-.0988,1.857;.2684,-2.2091,-2.0746;.1451,-1.2739,-1.7937;.4241,-2.1785,-3.0233;1.8356,1.2833,2.1204;2.4781,.8003,1.5696;3.5849,3.4975,-.6644;1.0588,.688,2.1074;2.0589,3.3987,-.7274; 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 3213 GEPOL Volume 1712.4241 GEPOL Surface-area 1294.9226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34933482 1476.51622557 -2620.86556038 -4522.01990770 1901.15434731 -0.09609121 -2281.40611197 1137.05677715 2.00641354 74.999598705279 74.999598705279 149.999197410557 -75.155115442062 -6.714143937048 -81.869259379110 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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48.8767 48.8975 48.9145 48.9330 48.9606 49.0215 49.1224 49.2227 49.3019 49.3977 49.4754 49.5704 49.9407 50.4142 50.6538 50.7939 50.9502 51.3715 51.9967 52.7539 52.9471 53.2081 53.5779 53.7198 53.9592 54.1790 54.4295 54.4663 54.6234 54.7901 55.0277 55.1252 55.8290 56.0945 56.8944 67.5404 68.1594 68.2683 68.3281 68.8174 69.2213 69.2779 69.4790 69.6820 69.7278 70.1209 70.3131 70.5076 71.6040 73.0295 73.3426 73.5390 74.0502 74.0999 74.4835 74.5186 74.6271 74.6977 74.8889 74.9454 75.3077 75.4308 75.8580 76.0471 76.3489 687.6254 688.3523 689.1117 689.8202 691.2945 692.0052 693.9091 694.2305 694.6026 695.5277 695.6937 696.0631 696.1178 696.2799 697.5430 -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 -0.907442 0.465182 0.453223 -0.898703 0.465688 -0.935773 0.450315 0.464941 0.460548 -0.889479 0.471566 -0.914126 0.456993 -0.938874 0.451077 0.456895 -0.932116 0.453655 0.457199 -0.938752 0.454468 0.455262 -0.902609 0.467958 0.472422 -0.940955 0.452902 0.453489 -0.932814 0.462615 0.462833 -0.901090 0.470376 0.468702 -0.939838 0.466711 0.457821 -0.900135 0.474480 0.467793 -0.942905 0.446988 0.459196 0.456293 0.458019 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 8.9074 0.5348 0.5468 8.8987 0.5343 8.9358 0.5497 0.5351 0.5395 8.8895 0.5284 8.9141 0.5430 8.9389 0.5489 0.5431 8.9321 0.5463 0.5428 8.9388 0.5455 0.5447 8.9026 0.5320 0.5276 8.9410 0.5471 0.5465 8.9328 0.5374 0.5372 8.9011 0.5296 0.5313 8.9398 0.5333 0.5422 8.9001 0.5255 0.5322 8.9429 0.5530 0.5408 0.5437 0.5420 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 -0.9074 0.4652 0.4532 -0.8987 0.4657 -0.9358 0.4503 0.4649 0.4605 -0.8895 0.4716 -0.9141 0.4570 -0.9389 0.4511 0.4569 -0.9321 0.4537 0.4572 -0.9388 0.4545 0.4553 -0.9026 0.4680 0.4724 -0.9410 0.4529 0.4535 -0.9328 0.4626 0.4628 -0.9011 0.4704 0.4687 -0.9398 0.4667 0.4578 -0.9001 0.4745 0.4678 -0.9429 0.4470 0.4592 0.4563 0.4580 1.6336 0.8045 0.8100 1.6833 0.7676 1.6114 0.8258 0.8105 0.8014 1.6903 0.7629 1.6719 0.8209 1.6098 0.8172 0.8148 1.6162 0.8149 0.8111 1.6085 0.8134 0.8152 1.6822 0.7656 0.8037 1.6034 0.8193 0.8158 1.6688 0.8166 0.8125 1.6841 0.7645 0.8057 1.6454 0.8066 0.8203 1.6827 0.7958 0.7670 1.6024 0.8224 0.7739 0.8140 0.8123 1.6336 0.8045 0.8100 1.6833 0.7676 1.6114 0.8258 0.8105 0.8014 1.6903 0.7629 1.6719 0.8209 1.6098 0.8172 0.8148 1.6162 0.8149 0.8111 1.6085 0.8134 0.8152 1.6822 0.7656 0.8037 1.6034 0.8193 0.8158 1.6688 0.8166 0.8125 1.6841 0.7645 0.8057 1.6454 0.8066 0.8203 1.6827 0.7958 0.7670 1.6024 0.8224 0.7739 0.8140 0.8123 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1477 0.7750 0.6819 0.6712 0.1295 0.7042 0.7669 0.6300 0.1302 0.1177 0.6780 0.1767 0.7099 0.7613 0.1130 0.1116 0.6523 0.1293 0.1680 0.7024 0.6828 0.1796 0.1298 0.7003 0.6974 0.1737 0.1154 0.1138 0.7009 0.6903 0.1749 0.1225 0.7637 0.6267 0.6890 0.6916 0.1780 0.1247 0.6341 0.6451 0.1463 0.1574 0.7614 0.6252 0.1464 0.6549 0.6427 0.1303 0.6405 0.7646 0.7052 0.6838 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021567176 -1144.219671254062 0.04930 -0.13721 -0.08791 0.01014 -0.09313 -0.08299 0.14385 -0.05797 0.08588 0.14829 0.37693 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8548,3.4698,-1.29;-1.212,2.925,.6522;.4152,2.1092,-.3646;3.3132,-.4227,.395;4.2728,-.467,.4529;2.6188,.7628,-1.9168;2.7589,1.7171,-1.7499;3.1247,.0162,-.4712;1.6666,.6369,-1.7769;-2.1816,2.8303,.7223;-2.5229,3.7207,.8465;.6027,2.8432,.2438;1.0773,2.3884,.98;-2.6281,1.1548,-1.5371;-2.591,1.8241,-.831;-3.0636,.3872,-1.1145;-1.9411,-3.1024,-.5418;-1.3002,-2.8429,-1.2265;-1.3896,-3.1744,.2578;-2.8495,.4437,2.0918;-2.7089,1.3242,1.7001;-3.2206,-.0867,1.3608;-3.6003,-1.0372,-.155;-4.4919,-1.3691,-.2952;-2.994,-1.8065,-.3022;2.1211,-2.9306,-.1009;2.5633,-2.0851,.11;1.5863,-2.7287,-.892;-.1104,.281,-1.0732;-1.0135,.5943,-1.3252;-.1826,.0293,-.1221;-.0114,-3.0429,1.5181;.1446,-3.5866,2.296;.8231,-3.0656,.9851;-.2966,-.3428,1.5966;-.2273,-1.318,1.6748;-1.2142,-.0988,1.857;.2684,-2.2091,-2.0746;.1451,-1.2739,-1.7937;.4241,-2.1785,-3.0233;1.8356,1.2833,2.1204;2.4781,.8003,1.5696;3.5849,3.4975,-.6644;1.0588,.688,2.1074;2.0589,3.3987,-.7274; 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 1476.5162255690 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 3.169e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.050 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8548,3.4698,-1.29;-1.212,2.925,.6522;.4152,2.1092,-.3646;3.3132,-.4227,.395;4.2728,-.467,.4529;2.6188,.7628,-1.9168;2.7589,1.7171,-1.7499;3.1247,.0162,-.4712;1.6666,.6369,-1.7769;-2.1816,2.8303,.7223;-2.5229,3.7207,.8465;.6027,2.8432,.2438;1.0773,2.3884,.98;-2.6281,1.1548,-1.5371;-2.591,1.8241,-.831;-3.0636,.3872,-1.1145;-1.9411,-3.1024,-.5418;-1.3002,-2.8429,-1.2265;-1.3896,-3.1744,.2578;-2.8495,.4437,2.0918;-2.7089,1.3242,1.7001;-3.2206,-.0867,1.3608;-3.6003,-1.0372,-.155;-4.4919,-1.3691,-.2952;-2.994,-1.8065,-.3022;2.1211,-2.9306,-.1009;2.5633,-2.0851,.11;1.5863,-2.7287,-.892;-.1104,.281,-1.0732;-1.0135,.5943,-1.3252;-.1826,.0293,-.1221;-.0114,-3.0429,1.5181;.1446,-3.5866,2.296;.8231,-3.0656,.9851;-.2966,-.3428,1.5966;-.2273,-1.318,1.6748;-1.2142,-.0988,1.857;.2684,-2.2091,-2.0746;.1451,-1.2739,-1.7937;.4241,-2.1785,-3.0233;1.8356,1.2833,2.1204;2.4781,.8003,1.5696;3.5849,3.4975,-.6644;1.0588,.688,2.1074;2.0589,3.3987,-.7274; 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 3213 GEPOL Volume 1712.4241 GEPOL Surface-area 1294.9226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34935367 1476.51622557 -2620.86557924 -4522.02115895 1901.15557971 -0.09609067 -2281.40744021 1137.05808654 2.00641240 74.999598708758 74.999598708758 149.999197417515 -75.155151729080 -6.714145420022 -81.869297149102 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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