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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0414,-3.9656,-.4787;-.5118,-3.1224,2.0532;-2.2098,.9653,2.0692;-1.0245,-.1615,-4.2451;-3.1284,-2.171,-.9106;.906,-1.1001,-2.6168;-3.0211,2.4316,.0019;1.9876,-2.0429,1.8625;1.6852,.5756,1.3176;-2.4439,.3446,-1.889;.9823,-3.5284,-1.859;-1.4174,2.6298,4.0878;-.6565,3.7476,-.6217;3.5781,-.8297,-1.8802;1.0656,2.5423,3.1097;3.1282,1.6592,-.6523;-.2036,-.2533,-.329;1.0845,2.4645,-2.3285;3.03,-3.1644,-.4135;1.3028,4.3372,1.0858;-3.0076,-1.6848,1.7203;-1.7753,-3.3689,-.7399;-.8327,-3.7104,.4504;-3.966,-2.6039,-1.1049;-1.4394,-.9067,-4.6908;.2721,-.7984,-3.314;-.459,-3.8509,2.68;-2.5504,1.5205,1.3176;.3827,-2.7143,2.0411;-1.3008,.7681,1.8159;-1.6164,.0386,-3.4913;-3.1566,-1.9601,.058;.5401,-.7305,-1.7757;-2.2051,2.9431,-.1725;-3.015,1.749,-.6916;1.9403,-1.0685,1.7151;2.5217,-2.1629,2.6547;1.4499,1.2458,1.995;2.2703,1.0227,.6521;-1.6218,.3332,-1.3646;-2.8481,-.5138,-1.6504;.1274,-3.7052,-1.2733;.8901,-2.5917,-2.2583;-1.817,2.0398,3.4124;-1.731,3.5098,3.8554;-.8846,4.5802,-1.0488;.0214,3.9847,.0629;2.6941,-.8562,-2.2963;4.2039,-.8837,-2.6099;1.6934,2.6414,3.8327;.1631,2.5804,3.5187;3.415,.8318,-1.0821;2.4117,1.9907,-1.2357;.4525,.1193,.316;-.5171,-1.0729,.0684;.684,1.6163,-2.5416;.4294,2.9097,-1.7517;3.3785,-2.3859,-.8928;1.8055,-3.4585,-1.2355;1.2301,3.7291,1.8537;2.0602,4.0075,.5913;-2.1763,-2.1455,1.9225;-2.7973,-.7388,1.8483;2.6988,-2.7969,.4358; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.6462971372 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.370e-02 Time for diagonalization 0.040 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 0.090 sec 1 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" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0414,-3.9656,-.4787;-.5118,-3.1224,2.0532;-2.2098,.9653,2.0692;-1.0245,-.1615,-4.2451;-3.1284,-2.171,-.9106;.906,-1.1001,-2.6168;-3.0211,2.4316,.0019;1.9876,-2.0429,1.8625;1.6852,.5756,1.3176;-2.4439,.3446,-1.889;.9823,-3.5284,-1.859;-1.4174,2.6298,4.0878;-.6565,3.7476,-.6217;3.5781,-.8297,-1.8802;1.0656,2.5423,3.1097;3.1282,1.6592,-.6523;-.2036,-.2533,-.329;1.0845,2.4645,-2.3285;3.03,-3.1644,-.4135;1.3028,4.3372,1.0858;-3.0076,-1.6848,1.7203;-1.7753,-3.3689,-.7399;-.8327,-3.7104,.4504;-3.966,-2.6039,-1.1049;-1.4394,-.9067,-4.6908;.2721,-.7984,-3.314;-.459,-3.8509,2.68;-2.5504,1.5205,1.3176;.3827,-2.7143,2.0411;-1.3008,.7681,1.8159;-1.6164,.0386,-3.4913;-3.1566,-1.9601,.058;.5401,-.7305,-1.7757;-2.2051,2.9431,-.1725;-3.015,1.749,-.6916;1.9403,-1.0685,1.7151;2.5217,-2.1629,2.6547;1.4499,1.2458,1.995;2.2703,1.0227,.6521;-1.6218,.3332,-1.3646;-2.8481,-.5138,-1.6504;.1274,-3.7052,-1.2733;.8901,-2.5917,-2.2583;-1.817,2.0398,3.4124;-1.731,3.5098,3.8554;-.8846,4.5802,-1.0488;.0214,3.9847,.0629;2.6941,-.8562,-2.2963;4.2039,-.8837,-2.6099;1.6934,2.6414,3.8327;.1631,2.5804,3.5187;3.415,.8318,-1.0821;2.4117,1.9907,-1.2357;.4525,.1193,.316;-.5171,-1.0729,.0684;.684,1.6163,-2.5416;.4294,2.9097,-1.7517;3.3785,-2.3859,-.8928;1.8055,-3.4585,-1.2355;1.2301,3.7291,1.8537;2.0602,4.0075,.5913;-2.1763,-2.1455,1.9225;-2.7973,-.7388,1.8483;2.6988,-2.7969,.4358; 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 4529 GEPOL Volume 2400.7901 GEPOL Surface-area 1838.8028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.55112630 2626.64629714 -4229.19742344 -7422.12643944 3192.92901601 -0.21949724 -3194.77361459 1592.22248829 2.00648693 105.000021442918 105.000021442918 210.000042885835 -105.254492136171 -9.407866288696 -114.662358424867 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 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O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 8.9397 8.8950 8.9019 8.9054 8.8985 8.9405 8.9329 8.8927 8.9474 8.9186 8.9125 8.9076 8.8973 8.8843 8.8987 8.9448 8.9091 8.9173 8.9315 8.9136 8.9358 0.5315 0.5260 0.5308 0.5358 0.5237 0.5277 0.5298 0.5210 0.5416 0.5395 0.5284 0.5187 0.5402 0.5483 0.5142 0.5242 0.5215 0.5301 0.5347 0.5389 0.4913 0.4986 0.5319 0.5370 0.5303 0.5251 0.5253 0.5261 0.5263 0.5243 0.5453 0.5473 0.5090 0.5371 0.5491 0.5401 0.5376 0.5025 0.5297 0.5409 0.5438 0.5409 0.5292 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.6498 1.6688 1.6683 1.6452 1.6968 1.7077 1.6972 1.6027 1.6853 1.6207 1.6368 1.6367 1.6127 0.8053 0.8000 0.7648 0.7695 0.8027 0.7616 0.8078 0.7923 0.7863 0.8112 0.8024 0.7891 0.8108 0.8157 0.7849 0.7585 0.7957 0.8078 0.8000 0.8093 0.7651 0.7763 0.8024 0.7704 0.7628 0.7999 0.7908 0.7608 0.7604 0.8006 0.8139 0.8221 0.7850 0.7817 0.7926 0.8132 0.8077 0.7797 0.8022 0.7778 0.8086 0.8129 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6645 0.6475 0.2551 0.1491 0.7600 0.6459 0.6202 0.7489 0.1390 0.1315 0.7700 0.1686 0.6736 0.1395 0.7633 0.6238 0.1258 0.6316 0.6252 0.2140 0.1165 0.1858 0.6823 0.7040 0.1428 0.6324 0.7568 0.1384 0.1457 0.6509 0.6189 0.1698 0.1356 0.1114 0.6852 0.6838 0.5079 0.5584 0.5365 0.6637 0.7709 0.1803 0.1280 0.7621 0.6222 0.1429 0.6673 0.7600 0.1205 0.1252 0.1384 0.7583 0.6172 0.1412 0.1843 0.6934 0.6698 0.1533 0.1039 0.6051 0.7487 0.1503 0.7648 0.6700 0.6820 0.2439 0.6622 0.1753 0.6594 0.7679 0.1738 0.7073 0.6813 0 21 0 22 0 41 1 22 1 26 1 28 2 27 2 29 2 43 2 62 3 24 3 25 3 30 4 21 4 23 4 31 4 40 5 25 5 32 5 42 5 47 6 27 6 33 6 34 7 28 7 35 7 36 7 63 8 35 8 37 8 38 8 53 9 30 9 34 9 39 9 40 10 41 10 42 10 58 11 43 11 44 11 50 12 33 12 45 12 46 12 56 13 47 13 48 13 51 13 57 14 37 14 49 14 50 14 59 15 38 15 51 15 52 16 32 16 39 16 53 16 54 17 52 17 55 17 56 18 57 18 58 18 63 19 46 19 59 19 60 20 31 20 61 20 62 -0.032412959 -1602.372906286929 0.70875 0.59231 1.30105 -0.16131 -1.53891 -1.70022 1.45488 -0.17040 1.28447 2.49667 6.34602 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0412,-3.9661,-.4801;-.5115,-3.1235,2.0516;-2.2096,.9653,2.0686;-1.0266,-.1654,-4.2486;-3.1274,-2.1716,-.9102;.906,-1.0995,-2.6186;-3.0221,2.4319,.0017;1.9872,-2.0431,1.863;1.686,.5751,1.3179;-2.4436,.3442,-1.8896;.983,-3.5276,-1.8591;-1.4179,2.6284,4.0882;-.6573,3.7476,-.6216;3.5767,-.8292,-1.8802;1.0654,2.5405,3.1106;3.1282,1.6595,-.6519;-.2025,-.2527,-.33;1.0846,2.4647,-2.3279;3.0302,-3.1639,-.4134;1.3015,4.3363,1.0866;-3.0071,-1.6846,1.7204;-1.7737,-3.3676,-.7406;-.8327,-3.7131,.4496;-3.9665,-2.6006,-1.1071;-1.4477,-.9154,-4.6803;.2691,-.8011,-3.3145;-.4601,-3.8487,2.6824;-2.5509,1.5211,1.3178;.3824,-2.7141,2.0409;-1.3005,.7694,1.8149;-1.6124,.0484,-3.4934;-3.1571,-1.9617,.0586;.5412,-.7296,-1.777;-2.2062,2.9435,-.173;-3.0158,1.749,-.6915;1.9416,-1.0687,1.715;2.5223,-2.1638,2.6544;1.4489,1.2444,1.9955;2.2706,1.0237,.653;-1.6221,.3355,-1.3642;-2.8458,-.5151,-1.6505;.1284,-3.7056,-1.2734;.8898,-2.5907,-2.2575;-1.8176,2.0405,3.4111;-1.7297,3.5094,3.8571;-.8819,4.5806,-1.0497;.0203,3.9829,.0638;2.6945,-.8567,-2.2999;4.2057,-.8839,-2.6072;1.6933,2.6413,3.8332;.1629,2.5837,3.5191;3.4157,.8322,-1.0814;2.4116,1.9901,-1.2358;.454,.1185,.3154;-.5187,-1.0711,.0679;.6856,1.6162,-2.543;.4282,2.9079,-1.7512;3.3795,-2.3851,-.8917;1.8061,-3.4576,-1.2355;1.2305,3.7274,1.854;2.0603,4.0095,.5923;-2.1753,-2.1448,1.922;-2.7968,-.7384,1.8467;2.6972,-2.797,.4354; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.5886828105 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.077 sec 1 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" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0412,-3.9661,-.4801;-.5115,-3.1235,2.0516;-2.2096,.9653,2.0686;-1.0266,-.1654,-4.2486;-3.1274,-2.1716,-.9102;.906,-1.0995,-2.6186;-3.0221,2.4319,.0017;1.9872,-2.0431,1.863;1.686,.5751,1.3179;-2.4436,.3442,-1.8896;.983,-3.5276,-1.8591;-1.4179,2.6284,4.0882;-.6573,3.7476,-.6216;3.5767,-.8292,-1.8802;1.0654,2.5405,3.1106;3.1282,1.6595,-.6519;-.2025,-.2527,-.33;1.0846,2.4647,-2.3279;3.0302,-3.1639,-.4134;1.3015,4.3363,1.0866;-3.0071,-1.6846,1.7204;-1.7737,-3.3676,-.7406;-.8327,-3.7131,.4496;-3.9665,-2.6006,-1.1071;-1.4477,-.9154,-4.6803;.2691,-.8011,-3.3145;-.4601,-3.8487,2.6824;-2.5509,1.5211,1.3178;.3824,-2.7141,2.0409;-1.3005,.7694,1.8149;-1.6124,.0484,-3.4934;-3.1571,-1.9617,.0586;.5412,-.7296,-1.777;-2.2062,2.9435,-.173;-3.0158,1.749,-.6915;1.9416,-1.0687,1.715;2.5223,-2.1638,2.6544;1.4489,1.2444,1.9955;2.2706,1.0237,.653;-1.6221,.3355,-1.3642;-2.8458,-.5151,-1.6505;.1284,-3.7056,-1.2734;.8898,-2.5907,-2.2575;-1.8176,2.0405,3.4111;-1.7297,3.5094,3.8571;-.8819,4.5806,-1.0497;.0203,3.9829,.0638;2.6945,-.8567,-2.2999;4.2057,-.8839,-2.6072;1.6933,2.6413,3.8332;.1629,2.5837,3.5191;3.4157,.8322,-1.0814;2.4116,1.9901,-1.2358;.454,.1185,.3154;-.5187,-1.0711,.0679;.6856,1.6162,-2.543;.4282,2.9079,-1.7512;3.3795,-2.3851,-.8917;1.8061,-3.4576,-1.2355;1.2305,3.7274,1.854;2.0603,4.0095,.5923;-2.1753,-2.1448,1.922;-2.7968,-.7384,1.8467;2.6972,-2.797,.4354; 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 4526 GEPOL Volume 2401.0799 GEPOL Surface-area 1839.0685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.55109458 2626.58868281 -4229.13977739 -7422.00572329 3192.86594590 -0.21951315 -3194.77164355 1592.22054896 2.00648814 105.000015317978 105.000015317978 210.000030635957 -105.254314144928 -9.407837347650 -114.662151492578 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 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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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.5887597875 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.089 sec 1 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" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0407,-3.9662,-.4802;-.5116,-3.1233,2.0517;-2.2094,.9661,2.0684;-1.0291,-.1661,-4.2476;-3.1265,-2.1711,-.9108;.9056,-1.0993,-2.6193;-3.0226,2.4329,.002;1.9872,-2.0432,1.8632;1.6864,.575,1.3182;-2.4437,.3457,-1.8886;.9833,-3.5274,-1.8592;-1.418,2.6294,4.0883;-.6572,3.7472,-.6217;3.5771,-.8295,-1.8801;1.0654,2.5408,3.111;3.1285,1.6594,-.6516;-.2021,-.2523,-.3301;1.0851,2.464,-2.328;3.0301,-3.1637,-.4131;1.3012,4.3363,1.087;-3.0067,-1.6841,1.7196;-1.7742,-3.3687,-.7405;-.832,-3.7126,.4493;-3.9659,-2.5998,-1.1073;-1.4465,-.9166,-4.6818;.2689,-.8009,-3.3154;-.4607,-3.8486,2.6825;-2.5513,1.5212,1.3173;.3826,-2.7145,2.041;-1.3005,.77,1.8143;-1.6159,.0409,-3.4916;-3.156,-1.9601,.0578;.5409,-.7291,-1.7779;-2.2063,2.9438,-.1729;-3.017,1.7501,-.6912;1.941,-1.0687,1.716;2.5224,-2.1642,2.6546;1.45,1.2444,1.9959;2.2715,1.023,.6534;-1.6212,.3361,-1.365;-2.8456,-.5139,-1.6499;.128,-3.705,-1.2743;.8907,-2.5908,-2.2585;-1.8175,2.0402,3.4121;-1.7297,3.51,3.8556;-.8818,4.58,-1.0503;.0203,3.9832,.0636;2.6946,-.8558,-2.2994;4.2056,-.8839,-2.6075;1.6933,2.6415,3.8337;.1629,2.579,3.52;3.4155,.8321,-1.0813;2.4116,1.9903,-1.235;.4545,.1189,.3153;-.5183,-1.0706,.0678;.6856,1.6157,-2.5425;.4288,2.9084,-1.7518;3.3793,-2.3852,-.892;1.8059,-3.4571,-1.2347;1.229,3.7278,1.8546;2.06,4.0087,.5933;-2.1753,-2.1449,1.9218;-2.7963,-.7381,1.8473;2.6977,-2.7963,.4358; 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 4528 GEPOL Volume 2401.1028 GEPOL Surface-area 1839.0501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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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 O O O O O O O O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0407,-3.9662,-.4802;-.5116,-3.1233,2.0517;-2.2094,.9661,2.0684;-1.0291,-.1661,-4.2476;-3.1265,-2.1711,-.9108;.9056,-1.0993,-2.6193;-3.0226,2.4329,.002;1.9872,-2.0432,1.8632;1.6864,.575,1.3182;-2.4437,.3457,-1.8886;.9833,-3.5274,-1.8592;-1.418,2.6294,4.0883;-.6572,3.7472,-.6217;3.5771,-.8295,-1.8801;1.0654,2.5408,3.111;3.1285,1.6594,-.6516;-.2021,-.2523,-.3301;1.0851,2.464,-2.328;3.0301,-3.1637,-.4131;1.3012,4.3363,1.087;-3.0067,-1.6841,1.7196;-1.7742,-3.3687,-.7405;-.832,-3.7126,.4493;-3.9659,-2.5998,-1.1073;-1.4465,-.9166,-4.6818;.2689,-.8009,-3.3154;-.4607,-3.8486,2.6825;-2.5513,1.5212,1.3173;.3826,-2.7145,2.041;-1.3005,.77,1.8143;-1.6159,.0409,-3.4916;-3.156,-1.9601,.0578;.5409,-.7291,-1.7779;-2.2063,2.9438,-.1729;-3.017,1.7501,-.6912;1.941,-1.0687,1.716;2.5224,-2.1642,2.6546;1.45,1.2444,1.9959;2.2715,1.023,.6534;-1.6212,.3361,-1.365;-2.8456,-.5139,-1.6499;.128,-3.705,-1.2743;.8907,-2.5908,-2.2585;-1.8175,2.0402,3.4121;-1.7297,3.51,3.8556;-.8818,4.58,-1.0503;.0203,3.9832,.0636;2.6946,-.8558,-2.2994;4.2056,-.8839,-2.6075;1.6933,2.6415,3.8337;.1629,2.579,3.52;3.4155,.8321,-1.0813;2.4116,1.9903,-1.235;.4545,.1189,.3153;-.5183,-1.0706,.0678;.6856,1.6157,-2.5425;.4288,2.9084,-1.7518;3.3793,-2.3852,-.892;1.8059,-3.4571,-1.2347;1.229,3.7278,1.8546;2.06,4.0087,.5933;-2.1753,-2.1449,1.9218;-2.7963,-.7381,1.8473;2.6977,-2.7963,.4358; 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 1502 RIJ-ON(X) (HFX calculated with O(N)) on functions 1502 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 401 ENuc 2626.5887597875 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.078 sec 1 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" 335.9874 AuxInfo=1/0/N:11;1;2;3;4;5;6;7;8;9;10;12;13;14;15;16;17;18;19;20;21/CRV:1.3;;;;;;;;;;;;;;;;;;;;/rA:64nOOOOOOOOOOO3OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1;s1;s5;s4;s6;s2;s3;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s11;s20;s20;s21;s21;s19;/rC:-1.0407,-3.9662,-.4802;-.5116,-3.1233,2.0517;-2.2094,.9661,2.0684;-1.0291,-.1661,-4.2476;-3.1265,-2.1711,-.9108;.9056,-1.0993,-2.6193;-3.0226,2.4329,.002;1.9872,-2.0432,1.8632;1.6864,.575,1.3182;-2.4437,.3457,-1.8886;.9833,-3.5274,-1.8592;-1.418,2.6294,4.0883;-.6572,3.7472,-.6217;3.5771,-.8295,-1.8801;1.0654,2.5408,3.111;3.1285,1.6594,-.6516;-.2021,-.2523,-.3301;1.0851,2.464,-2.328;3.0301,-3.1637,-.4131;1.3012,4.3363,1.087;-3.0067,-1.6841,1.7196;-1.7742,-3.3687,-.7405;-.832,-3.7126,.4493;-3.9659,-2.5998,-1.1073;-1.4465,-.9166,-4.6818;.2689,-.8009,-3.3154;-.4607,-3.8486,2.6825;-2.5513,1.5212,1.3173;.3826,-2.7145,2.041;-1.3005,.77,1.8143;-1.6159,.0409,-3.4916;-3.156,-1.9601,.0578;.5409,-.7291,-1.7779;-2.2063,2.9438,-.1729;-3.017,1.7501,-.6912;1.941,-1.0687,1.716;2.5224,-2.1642,2.6546;1.45,1.2444,1.9959;2.2715,1.023,.6534;-1.6212,.3361,-1.365;-2.8456,-.5139,-1.6499;.128,-3.705,-1.2743;.8907,-2.5908,-2.2585;-1.8175,2.0402,3.4121;-1.7297,3.51,3.8556;-.8818,4.58,-1.0503;.0203,3.9832,.0636;2.6946,-.8558,-2.2994;4.2056,-.8839,-2.6075;1.6933,2.6415,3.8337;.1629,2.579,3.52;3.4155,.8321,-1.0813;2.4116,1.9903,-1.235;.4545,.1189,.3153;-.5183,-1.0706,.0678;.6856,1.6157,-2.5425;.4288,2.9084,-1.7518;3.3793,-2.3852,-.892;1.8059,-3.4571,-1.2347;1.229,3.7278,1.8546;2.06,4.0087,.5933;-2.1753,-2.1449,1.9218;-2.7963,-.7381,1.8473;2.6977,-2.7963,.4358; 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 4528 GEPOL Volume 2401.1028 GEPOL Surface-area 1839.0501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1602.55108653 2626.58875979 -4229.13984632 -7422.00501461 3192.86516828 -0.21954620 -3194.77260793 1592.22152139 2.00648752 105.000015938263 105.000015938263 210.000031876526 -105.254442066891 -9.407838048962 -114.662280115853 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 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