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:3.6771,-.2647,1.6122;-2.0223,.5635,3.8657;-3.2287,-1.4567,-1.1919;-2.9745,1.6445,-.901;-2.7224,2.0857,-.0502;2.8458,-1.1595,-2.1525;3.1321,-.3145,-1.761;-3.6572,2.2007,-1.2901;1.872,-1.0753,-2.2133;-1.7436,.6162,2.9461;-2.0093,-.2436,2.5189;-3.7059,-.9938,-.4714;-3.4919,-.0501,-.6064;1.1736,2.4143,-.081;2.0502,2.0373,-.3308;1.335,3.3431,.1133;-2.2877,-1.6699,1.7222;-2.8289,-1.4308,.9309;-1.3948,-1.8236,1.3659;-2.1661,2.784,1.3718;-1.2579,3.0001,1.1376;-2.0798,2.0241,1.9881;-.52,1.7012,-2.1755;-1.4148,1.7099,-1.7812;.0619,2.037,-1.4669;3.4823,1.1651,-.6639;3.6392,.6845,.1873;4.2614,1.7119,-.8081;-2.2736,-2.2356,-2.4818;-1.4126,-1.7763,-2.3602;-2.1195,-3.1264,-2.1527;.3046,-1.5718,.6384;.5514,-.7588,1.1349;1.1309,-2.087,.5785;.0737,-.9281,-2.0056;-.1376,.0344,-2.0859;.1115,-1.1065,-1.0385;2.8835,-2.507,.184;2.9296,-2.1007,-.7169;3.3127,-3.3655,.1182;.888,.6786,2.0968;.0045,.7261,2.5142;2.8335,.0054,2.0021;.8986,1.3645,1.4016;3.4813,-1.1295,1.199; 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 1459.3490173147 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 3.017e-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 0.014 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:3.6771,-.2647,1.6122;-2.0223,.5635,3.8657;-3.2287,-1.4567,-1.1919;-2.9745,1.6445,-.901;-2.7224,2.0857,-.0502;2.8458,-1.1595,-2.1525;3.1321,-.3145,-1.761;-3.6572,2.2007,-1.2901;1.872,-1.0753,-2.2133;-1.7436,.6162,2.9461;-2.0093,-.2436,2.5189;-3.7059,-.9938,-.4714;-3.4919,-.0501,-.6064;1.1736,2.4143,-.081;2.0502,2.0373,-.3308;1.335,3.3431,.1133;-2.2877,-1.6699,1.7222;-2.8289,-1.4308,.9309;-1.3948,-1.8236,1.3659;-2.1661,2.784,1.3718;-1.2579,3.0001,1.1376;-2.0798,2.0241,1.9881;-.52,1.7012,-2.1755;-1.4148,1.7099,-1.7812;.0619,2.037,-1.4669;3.4823,1.1651,-.6639;3.6392,.6845,.1873;4.2614,1.7119,-.8081;-2.2736,-2.2356,-2.4818;-1.4126,-1.7763,-2.3602;-2.1195,-3.1264,-2.1527;.3046,-1.5718,.6384;.5514,-.7588,1.1349;1.1309,-2.087,.5785;.0737,-.9281,-2.0056;-.1376,.0344,-2.0859;.1115,-1.1065,-1.0385;2.8835,-2.507,.184;2.9296,-2.1007,-.7169;3.3127,-3.3655,.1182;.888,.6786,2.0968;.0045,.7261,2.5142;2.8335,.0054,2.0021;.8986,1.3645,1.4016;3.4813,-1.1295,1.199; 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 3205 GEPOL Volume 1713.5265 GEPOL Surface-area 1315.0864 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34830199 1459.34901731 -2603.69731930 -4488.06694676 1884.36962746 -0.10806124 -2281.42574673 1137.07744474 2.00639434 75.000094635008 75.000094635008 150.000189270016 -75.163151988483 -6.716201678577 -81.879353667059 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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3.7198 4.0566 4.5259 4.7081 5.2898 5.3686 5.7241 5.8888 6.5741 6.6522 7.2620 7.4222 7.9549 8.0295 8.4024 8.6834 8.9383 9.0206 9.1905 9.3854 9.4444 9.5964 9.6822 9.7415 9.9317 10.0557 10.2759 10.3749 22.0483 22.2368 22.5676 22.7272 23.0545 23.2453 23.3731 23.4923 23.6355 23.8258 24.1112 24.1889 24.5555 24.6157 24.7928 25.0762 25.1726 25.3985 25.4779 25.7391 25.8817 26.1898 26.4249 26.4633 26.8268 27.0982 27.2040 27.4428 27.5403 27.6510 27.8745 28.1040 28.1697 28.3576 28.8603 29.1145 29.2515 29.8188 30.0172 30.0799 30.5091 30.6000 30.7026 30.9754 31.2574 31.5164 31.7254 31.9556 32.0484 32.1280 32.3824 32.6163 32.8007 33.0362 33.1478 33.3281 33.4650 33.6197 33.7559 33.8696 34.6745 34.8196 35.1962 35.5978 36.0496 36.6807 37.5790 38.1739 38.5479 39.0827 39.3140 39.8803 40.1552 40.6542 41.0691 46.2907 47.3402 47.6723 47.9156 48.0570 48.0716 48.1811 48.2163 48.3102 48.3163 48.3644 48.3838 48.4312 48.4838 48.4995 48.5158 48.5306 48.5718 48.6061 48.6270 48.6682 48.6999 48.7495 48.7655 48.8057 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0.453480 -0.893714 0.476739 0.470669 -0.951581 0.454040 0.452941 -0.912548 0.457777 0.469743 -0.949368 0.454424 0.453692 -0.894886 0.469493 0.472741 -0.917150 0.459818 0.456165 -0.929695 0.458850 0.464023 -0.942242 0.458551 0.459228 -0.902093 0.464074 0.470026 -0.937712 0.465346 0.456131 0.459954 0.459535 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 8.9236 0.5296 0.5526 8.8970 0.5270 8.9405 0.5480 0.5314 0.5473 8.9047 0.5290 8.9557 0.5465 8.8937 0.5233 0.5293 8.9516 0.5460 0.5471 8.9125 0.5422 0.5303 8.9494 0.5456 0.5463 8.8949 0.5305 0.5273 8.9171 0.5402 0.5438 8.9297 0.5411 0.5360 8.9422 0.5414 0.5408 8.9021 0.5359 0.5300 8.9377 0.5347 0.5439 0.5400 0.5405 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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29 28 30 29 34 31 32 31 33 31 36 32 40 33 37 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020599453 -1144.220268989076 2.09242 0.45870 2.55111 1.94453 0.52783 2.47235 1.60193 0.32502 1.92695 4.04151 10.27271 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:3.6772,-.264,1.614;-2.0191,.5654,3.8662;-3.229,-1.4579,-1.192;-2.9725,1.6423,-.9022;-2.7224,2.0826,-.0506;2.8476,-1.1602,-2.1539;3.1339,-.3149,-1.7633;-3.6547,2.1986,-1.2919;1.8739,-1.0755,-2.2145;-1.7436,.6168,2.9458;-2.0079,-.2446,2.5218;-3.7076,-.9956,-.4723;-3.4928,-.0519,-.606;1.1735,2.4159,-.0816;2.0504,2.0383,-.3304;1.3352,3.3441,.1144;-2.2899,-1.6706,1.7226;-2.8302,-1.4303,.9312;-1.397,-1.8248,1.3667;-2.171,2.7842,1.3713;-1.264,3.0153,1.145;-2.0773,2.025,1.9871;-.5206,1.7019,-2.1771;-1.4151,1.7118,-1.7815;.062,2.0403,-1.4703;3.4821,1.1649,-.6647;3.6388,.6843,.1863;4.2617,1.7112,-.8082;-2.2736,-2.2352,-2.4831;-1.4135,-1.7741,-2.3616;-2.1177,-3.1243,-2.1509;.3051,-1.5745,.6393;.5522,-.762,1.1361;1.1319,-2.0888,.578;.074,-.9274,-2.0044;-.1382,.035,-2.085;.1109,-1.1053,-1.0371;2.8863,-2.5076,.1843;2.9262,-2.105,-.7181;3.3132,-3.3672,.1182;.8889,.6778,2.0958;.0056,.7242,2.5139;2.8322,.0044,2.0022;.8965,1.3629,1.4004;3.4836,-1.1292,1.201; 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 1458.9609507899 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 3.017e-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 0.014 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:3.6772,-.264,1.614;-2.0191,.5654,3.8662;-3.229,-1.4579,-1.192;-2.9725,1.6423,-.9022;-2.7224,2.0826,-.0506;2.8476,-1.1602,-2.1539;3.1339,-.3149,-1.7633;-3.6547,2.1986,-1.2919;1.8739,-1.0755,-2.2145;-1.7436,.6168,2.9458;-2.0079,-.2446,2.5218;-3.7076,-.9956,-.4723;-3.4928,-.0519,-.606;1.1735,2.4159,-.0816;2.0504,2.0383,-.3304;1.3352,3.3441,.1144;-2.2899,-1.6706,1.7226;-2.8302,-1.4303,.9312;-1.397,-1.8248,1.3667;-2.171,2.7842,1.3713;-1.264,3.0153,1.145;-2.0773,2.025,1.9871;-.5206,1.7019,-2.1771;-1.4151,1.7118,-1.7815;.062,2.0403,-1.4703;3.4821,1.1649,-.6647;3.6388,.6843,.1863;4.2617,1.7112,-.8082;-2.2736,-2.2352,-2.4831;-1.4135,-1.7741,-2.3616;-2.1177,-3.1243,-2.1509;.3051,-1.5745,.6393;.5522,-.762,1.1361;1.1319,-2.0888,.578;.074,-.9274,-2.0044;-.1382,.035,-2.085;.1109,-1.1053,-1.0371;2.8863,-2.5076,.1843;2.9262,-2.105,-.7181;3.3132,-3.3672,.1182;.8889,.6778,2.0958;.0056,.7242,2.5139;2.8322,.0044,2.0022;.8965,1.3629,1.4004;3.4836,-1.1292,1.201; 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 3205 GEPOL Volume 1713.7405 GEPOL Surface-area 1315.5240 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34823794 1458.96095079 -2603.30918873 -4487.30163111 1883.99244238 -0.10810264 -2281.42845699 1137.08021905 2.00639183 75.000091674783 75.000091674783 150.000183349567 -75.163257287554 -6.716047609711 -81.879304897265 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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48.8588 48.8850 48.9297 48.9582 49.0163 49.0781 49.1156 49.1574 49.2183 49.3045 49.3957 49.4952 49.7416 50.0410 50.1915 50.6201 51.4222 51.6862 52.1094 52.1900 52.9924 53.1095 53.2326 53.2790 53.5541 53.8173 54.1259 54.3558 54.6820 54.7865 55.1277 55.2828 55.5308 55.6269 56.2083 67.9076 68.1621 68.5049 68.8858 69.0955 69.3361 69.7714 69.8643 70.2941 70.3515 70.4919 71.0200 71.0606 71.7584 72.9044 73.7737 73.9205 74.3265 74.4840 74.4970 74.7114 74.9484 75.0965 75.2083 75.4068 75.5870 75.9021 76.0399 76.2196 76.3439 686.5109 688.6520 689.5074 689.7427 691.8354 693.1765 694.2529 694.4645 695.2750 695.4559 695.9786 696.1148 696.3775 696.9061 697.2723 -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 -0.923680 0.470435 0.447344 -0.896969 0.473143 -0.940453 0.451960 0.468624 0.452620 -0.904636 0.471039 -0.955591 0.453472 -0.893810 0.476621 0.470576 -0.951445 0.453989 0.452902 -0.912541 0.457904 0.469855 -0.949385 0.454507 0.453532 -0.894754 0.469386 0.472753 -0.917084 0.459734 0.456176 -0.929632 0.458827 0.463907 -0.942159 0.458472 0.459091 -0.902027 0.464019 0.470033 -0.937493 0.465343 0.456130 0.459787 0.459476 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 8.9237 0.5296 0.5527 8.8970 0.5269 8.9405 0.5480 0.5314 0.5474 8.9046 0.5290 8.9556 0.5465 8.8938 0.5234 0.5294 8.9514 0.5460 0.5471 8.9125 0.5421 0.5301 8.9494 0.5455 0.5465 8.8948 0.5306 0.5272 8.9171 0.5403 0.5438 8.9296 0.5412 0.5361 8.9422 0.5415 0.5409 8.9020 0.5360 0.5300 8.9375 0.5347 0.5439 0.5402 0.5405 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 -0.9237 0.4704 0.4473 -0.8970 0.4731 -0.9405 0.4520 0.4686 0.4526 -0.9046 0.4710 -0.9556 0.4535 -0.8938 0.4766 0.4706 -0.9514 0.4540 0.4529 -0.9125 0.4579 0.4699 -0.9494 0.4545 0.4535 -0.8948 0.4694 0.4728 -0.9171 0.4597 0.4562 -0.9296 0.4588 0.4639 -0.9422 0.4585 0.4591 -0.9020 0.4640 0.4700 -0.9375 0.4653 0.4561 0.4598 0.4595 1.6263 0.7640 0.8279 1.6941 0.8009 1.6043 0.8161 0.7647 0.8204 1.6840 0.8059 1.5835 0.8176 1.6964 0.7938 0.7632 1.5937 0.8244 0.8146 1.6378 0.7799 0.8029 1.5946 0.8181 0.8164 1.6960 0.8049 0.7617 1.6211 0.8152 0.7758 1.6542 0.8157 0.8059 1.6441 0.8203 0.8139 1.6804 0.8111 0.7651 1.6320 0.8070 0.8025 0.8092 0.8121 1.6263 0.7640 0.8279 1.6941 0.8009 1.6043 0.8161 0.7647 0.8204 1.6840 0.8059 1.5835 0.8176 1.6964 0.7938 0.7632 1.5937 0.8244 0.8146 1.6378 0.7799 0.8029 1.5946 0.8181 0.8164 1.6960 0.8049 0.7617 1.6211 0.8152 0.7758 1.6542 0.8157 0.8059 1.6441 0.8203 0.8139 1.6804 0.8111 0.7651 1.6320 0.8070 0.8025 0.8092 0.8121 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1752 0.7278 0.6819 0.7611 0.6759 0.1521 0.6227 0.7634 0.1308 0.1362 0.1751 0.7005 0.6816 0.1760 0.1157 0.1389 0.6101 0.1401 0.1314 0.1923 0.6866 0.1738 0.6353 0.7614 0.1260 0.1260 0.1548 0.6515 0.7011 0.1122 0.7671 0.6615 0.6811 0.6893 0.1789 0.6263 0.7601 0.6608 0.7773 0.1528 0.6498 0.6816 0.1549 0.1603 0.1209 0.6399 0.6515 0.6310 0.7617 0.1296 0.6699 0.6792 0 26 0 42 0 44 1 9 2 11 2 28 3 4 3 7 3 12 3 23 4 19 5 6 5 8 5 38 6 25 8 34 9 10 9 21 9 41 10 16 11 12 11 17 13 14 13 15 13 24 13 43 14 25 16 17 16 18 18 31 19 20 19 21 22 23 22 24 22 35 25 26 25 27 28 29 28 30 29 34 31 32 31 33 31 36 32 40 33 37 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020584535 -1144.220326431460 2.09583 0.45594 2.55177 1.95619 0.52876 2.48496 1.61447 0.32722 1.94169 4.05669 10.31128 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:3.6772,-.2646,1.6153;-2.0166,.566,3.8664;-3.2306,-1.4591,-1.1921;-2.9699,1.6406,-.9015;-2.7204,2.0839,-.0513;2.8484,-1.1616,-2.1564;3.1352,-.3168,-1.7654;-3.6518,2.1956,-1.2934;1.8749,-1.0765,-2.2155;-1.7421,.6184,2.9459;-2.0096,-.2408,2.5203;-3.7089,-.9972,-.4719;-3.4938,-.0536,-.6057;1.1731,2.4176,-.0814;2.0496,2.0396,-.3316;1.3355,3.3456,.1152;-2.2917,-1.6709,1.7245;-2.8318,-1.4334,.9323;-1.3991,-1.827,1.369;-2.1752,2.7875,1.3731;-1.2688,3.0234,1.1494;-2.0798,2.0267,1.9865;-.5216,1.7042,-2.179;-1.416,1.7112,-1.7828;.0605,2.0428,-1.472;3.4815,1.1646,-.6655;3.638,.6847,.1857;4.2614,1.7106,-.8085;-2.2734,-2.2337,-2.4837;-1.4131,-1.7734,-2.3615;-2.1176,-3.1228,-2.1513;.305,-1.5778,.6394;.5523,-.7651,1.1356;1.132,-2.0917,.5782;.0739,-.9256,-2.0039;-.1377,.037,-2.0837;.1114,-1.104,-1.0367;2.8861,-2.5103,.1833;2.9356,-2.1031,-.7161;3.3132,-3.3697,.1172;.8899,.6754,2.095;.0068,.7234,2.5131;2.8321,.0045,2.0028;.898,1.3617,1.4009;3.4831,-1.1299,1.2029; 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 1458.5304280196 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 3.025e-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 0.014 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:3.6772,-.2646,1.6153;-2.0166,.566,3.8664;-3.2306,-1.4591,-1.1921;-2.9699,1.6406,-.9015;-2.7204,2.0839,-.0513;2.8484,-1.1616,-2.1564;3.1352,-.3168,-1.7654;-3.6518,2.1956,-1.2934;1.8749,-1.0765,-2.2155;-1.7421,.6184,2.9459;-2.0096,-.2408,2.5203;-3.7089,-.9972,-.4719;-3.4938,-.0536,-.6057;1.1731,2.4176,-.0814;2.0496,2.0396,-.3316;1.3355,3.3456,.1152;-2.2917,-1.6709,1.7245;-2.8318,-1.4334,.9323;-1.3991,-1.827,1.369;-2.1752,2.7875,1.3731;-1.2688,3.0234,1.1494;-2.0798,2.0267,1.9865;-.5216,1.7042,-2.179;-1.416,1.7112,-1.7828;.0605,2.0428,-1.472;3.4815,1.1646,-.6655;3.638,.6847,.1857;4.2614,1.7106,-.8085;-2.2734,-2.2337,-2.4837;-1.4131,-1.7734,-2.3615;-2.1176,-3.1228,-2.1513;.305,-1.5778,.6394;.5523,-.7651,1.1356;1.132,-2.0917,.5782;.0739,-.9256,-2.0039;-.1377,.037,-2.0837;.1114,-1.104,-1.0367;2.8861,-2.5103,.1833;2.9356,-2.1031,-.7161;3.3132,-3.3697,.1172;.8899,.6754,2.095;.0068,.7234,2.5131;2.8321,.0045,2.0028;.898,1.3617,1.4009;3.4831,-1.1299,1.2029; 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 3202 GEPOL Volume 1714.1969 GEPOL Surface-area 1316.1254 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34812763 1458.53042802 -2602.87855565 -4486.44598567 1883.56743002 -0.10817228 -2281.42734555 1137.07921792 2.00639262 75.000092316578 75.000092316578 150.000184633157 -75.163035858051 -6.715845585980 -81.878881444031 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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48.8607 48.8845 48.9297 48.9572 49.0183 49.0787 49.1134 49.1570 49.2191 49.3011 49.3907 49.4936 49.7391 50.0372 50.1932 50.6170 51.4200 51.6797 52.1079 52.1910 52.9917 53.1086 53.2378 53.2814 53.5585 53.8207 54.1325 54.3655 54.6828 54.7796 55.1329 55.2886 55.5294 55.6217 56.2074 67.8984 68.1603 68.4995 68.8807 69.0871 69.3240 69.7597 69.8511 70.2784 70.3237 70.4876 71.0099 71.0537 71.7407 72.8879 73.7764 73.9017 74.2745 74.4764 74.4881 74.7025 74.9460 75.0961 75.1998 75.3954 75.5758 75.8859 76.0396 76.2085 76.3052 686.5041 688.6419 689.5031 689.7383 691.8266 693.1632 694.2392 694.4565 695.2640 695.4457 695.9602 696.0966 696.3734 696.8881 697.2644 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 -0.923646 0.470483 0.447346 -0.896872 0.473170 -0.940379 0.451964 0.468645 0.452505 -0.904478 0.471013 -0.955530 0.453449 -0.893882 0.476543 0.470533 -0.951362 0.453985 0.452831 -0.912499 0.457946 0.469859 -0.949407 0.454555 0.453434 -0.894663 0.469312 0.472753 -0.917045 0.459699 0.456156 -0.929697 0.458793 0.463865 -0.942122 0.458420 0.459054 -0.901946 0.463955 0.470043 -0.937375 0.465367 0.456140 0.459691 0.459393 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 8.9236 0.5295 0.5527 8.8969 0.5268 8.9404 0.5480 0.5314 0.5475 8.9045 0.5290 8.9555 0.5466 8.8939 0.5235 0.5295 8.9514 0.5460 0.5472 8.9125 0.5421 0.5301 8.9494 0.5454 0.5466 8.8947 0.5307 0.5272 8.9170 0.5403 0.5438 8.9297 0.5412 0.5361 8.9421 0.5416 0.5409 8.9019 0.5360 0.5300 8.9374 0.5346 0.5439 0.5403 0.5406 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9236 0.4705 0.4473 -0.8969 0.4732 -0.9404 0.4520 0.4686 0.4525 -0.9045 0.4710 -0.9555 0.4534 -0.8939 0.4765 0.4705 -0.9514 0.4540 0.4528 -0.9125 0.4579 0.4699 -0.9494 0.4546 0.4534 -0.8947 0.4693 0.4728 -0.9170 0.4597 0.4562 -0.9297 0.4588 0.4639 -0.9421 0.4584 0.4591 -0.9019 0.4640 0.4700 -0.9374 0.4654 0.4561 0.4597 0.4594 1.6262 0.7639 0.8279 1.6943 0.8009 1.6042 0.8161 0.7646 0.8205 1.6843 0.8060 1.5835 0.8176 1.6961 0.7938 0.7633 1.5937 0.8244 0.8146 1.6378 0.7798 0.8029 1.5946 0.8181 0.8165 1.6961 0.8050 0.7617 1.6211 0.8152 0.7758 1.6540 0.8157 0.8060 1.6440 0.8204 0.8139 1.6804 0.8112 0.7651 1.6322 0.8069 0.8025 0.8093 0.8122 1.6262 0.7639 0.8279 1.6943 0.8009 1.6042 0.8161 0.7646 0.8205 1.6843 0.8060 1.5835 0.8176 1.6961 0.7938 0.7633 1.5937 0.8244 0.8146 1.6378 0.7798 0.8029 1.5946 0.8181 0.8165 1.6961 0.8050 0.7617 1.6211 0.8152 0.7758 1.6540 0.8157 0.8060 1.6440 0.8204 0.8139 1.6804 0.8112 0.7651 1.6322 0.8069 0.8025 0.8093 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 0.1749 0.7277 0.6824 0.7611 0.6760 0.1520 0.6228 0.7634 0.1307 0.1365 0.1750 0.7006 0.6819 0.1756 0.1155 0.1387 0.6105 0.1399 0.1314 0.1919 0.6868 0.1736 0.6355 0.7614 0.1258 0.1259 0.1546 0.6517 0.7015 0.1119 0.7672 0.6617 0.6808 0.6896 0.1788 0.6268 0.7601 0.6609 0.7773 0.1528 0.6500 0.6817 0.1548 0.1601 0.1209 0.6400 0.6516 0.6315 0.7617 0.1291 0.6699 0.6794 0 26 0 42 0 44 1 9 2 11 2 28 3 4 3 7 3 12 3 23 4 19 5 6 5 8 5 38 6 25 8 34 9 10 9 21 9 41 10 16 11 12 11 17 13 14 13 15 13 24 13 43 14 25 16 17 16 18 18 31 19 20 19 21 22 23 22 24 22 35 25 26 25 27 28 29 28 30 29 34 31 32 31 33 31 36 32 40 33 37 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020569113 -1144.220340133203 2.10440 0.45407 2.55847 1.96175 0.52945 2.49120 1.61602 0.32879 1.94481 4.06622 10.33550 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:3.6772,-.2646,1.6153;-2.0166,.566,3.8664;-3.2306,-1.4591,-1.1921;-2.9699,1.6406,-.9015;-2.7204,2.0839,-.0513;2.8484,-1.1616,-2.1564;3.1352,-.3168,-1.7654;-3.6518,2.1956,-1.2934;1.8749,-1.0765,-2.2155;-1.7421,.6184,2.9459;-2.0096,-.2408,2.5203;-3.7089,-.9972,-.4719;-3.4938,-.0536,-.6057;1.1731,2.4176,-.0814;2.0496,2.0396,-.3316;1.3355,3.3456,.1152;-2.2917,-1.6709,1.7245;-2.8318,-1.4334,.9323;-1.3991,-1.827,1.369;-2.1752,2.7875,1.3731;-1.2688,3.0234,1.1494;-2.0798,2.0267,1.9865;-.5216,1.7042,-2.179;-1.416,1.7112,-1.7828;.0605,2.0428,-1.472;3.4815,1.1646,-.6655;3.638,.6847,.1857;4.2614,1.7106,-.8085;-2.2734,-2.2337,-2.4837;-1.4131,-1.7734,-2.3615;-2.1176,-3.1228,-2.1513;.305,-1.5778,.6394;.5523,-.7651,1.1356;1.132,-2.0917,.5782;.0739,-.9256,-2.0039;-.1377,.037,-2.0837;.1114,-1.104,-1.0367;2.8861,-2.5103,.1833;2.9356,-2.1031,-.7161;3.3132,-3.3697,.1172;.8899,.6754,2.095;.0068,.7234,2.5131;2.8321,.0045,2.0028;.898,1.3617,1.4009;3.4831,-1.1299,1.2029; 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 1458.5304280196 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 3.025e-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 0.014 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:3.6772,-.2646,1.6153;-2.0166,.566,3.8664;-3.2306,-1.4591,-1.1921;-2.9699,1.6406,-.9015;-2.7204,2.0839,-.0513;2.8484,-1.1616,-2.1564;3.1352,-.3168,-1.7654;-3.6518,2.1956,-1.2934;1.8749,-1.0765,-2.2155;-1.7421,.6184,2.9459;-2.0096,-.2408,2.5203;-3.7089,-.9972,-.4719;-3.4938,-.0536,-.6057;1.1731,2.4176,-.0814;2.0496,2.0396,-.3316;1.3355,3.3456,.1152;-2.2917,-1.6709,1.7245;-2.8318,-1.4334,.9323;-1.3991,-1.827,1.369;-2.1752,2.7875,1.3731;-1.2688,3.0234,1.1494;-2.0798,2.0267,1.9865;-.5216,1.7042,-2.179;-1.416,1.7112,-1.7828;.0605,2.0428,-1.472;3.4815,1.1646,-.6655;3.638,.6847,.1857;4.2614,1.7106,-.8085;-2.2734,-2.2337,-2.4837;-1.4131,-1.7734,-2.3615;-2.1176,-3.1228,-2.1513;.305,-1.5778,.6394;.5523,-.7651,1.1356;1.132,-2.0917,.5782;.0739,-.9256,-2.0039;-.1377,.037,-2.0837;.1114,-1.104,-1.0367;2.8861,-2.5103,.1833;2.9356,-2.1031,-.7161;3.3132,-3.3697,.1172;.8899,.6754,2.095;.0068,.7234,2.5131;2.8321,.0045,2.0028;.898,1.3617,1.4009;3.4831,-1.1299,1.2029; 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 3202 GEPOL Volume 1714.1969 GEPOL Surface-area 1316.1254 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34812848 1458.53042802 -2602.87855649 -4486.44672815 1883.56817166 -0.10815642 -2281.42805455 1137.07992608 2.00639199 75.000092326800 75.000092326800 150.000184653600 -75.163131520179 -6.715843090474 -81.878974610653 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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