Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3767,-1.0679,-.5709;.4865,-2.5365,1.6175;2.0344,1.2164,-1.1753;-2.9803,-2.2038,1.8714;-3.3425,-3.0896,1.7712;1.336,1.936,2.5358;.9206,1.9808,3.4026;-2.0134,-2.3182,1.7472;.7567,1.3432,2.0048;-.3509,-2.2835,1.1656;-.277,-1.3083,1.0503;2.1443,.2712,-.9199;1.6545,-.234,-1.5982;-.05,.379,.8225;.6832,.3487,.1732;-.8108,.8055,.3537;.4173,-.9057,-2.7445;.6905,-1.318,-3.57;-.1797,-1.5589,-2.2912;3.2268,-.3421,1.6163;2.9203,-.1971,.703;2.774,.3492,2.1175;.476,3.8948,.7109;.8247,3.3107,1.4112;-.4314,3.596,.5939;-.6711,1.5742,-2.8533;-1.0615,1.7523,-3.7144;-.3131,.659,-2.902;2.0603,-2.7159,2.3489;2.512,-3.3783,1.8173;2.4869,-1.8664,2.0971;-1.1631,-2.6081,-1.4628;-1.995,-2.1207,-1.3222;-.7692,-2.6281,-.567;-2.1446,1.4158,-.5152;-2.6676,.5915,-.5641;-1.7241,1.5011,-1.3932;1.5607,2.8369,-1.6334;.7809,2.5456,-2.1378;-4.2862,-1.2055,-.8532;1.1939,3.2121,-.807;-3.3161,-1.4512,.3355; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.3417843470 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 3.081e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3767,-1.0679,-.5709;.4865,-2.5365,1.6175;2.0344,1.2164,-1.1753;-2.9803,-2.2038,1.8714;-3.3425,-3.0896,1.7712;1.336,1.936,2.5358;.9206,1.9808,3.4026;-2.0134,-2.3182,1.7472;.7567,1.3432,2.0048;-.3509,-2.2835,1.1656;-.277,-1.3083,1.0503;2.1443,.2712,-.9199;1.6545,-.234,-1.5982;-.05,.379,.8225;.6832,.3487,.1732;-.8108,.8055,.3537;.4173,-.9057,-2.7445;.6905,-1.318,-3.57;-.1797,-1.5589,-2.2912;3.2268,-.3421,1.6163;2.9203,-.1971,.703;2.774,.3492,2.1175;.476,3.8948,.7109;.8247,3.3107,1.4112;-.4314,3.596,.5939;-.6711,1.5742,-2.8533;-1.0615,1.7523,-3.7144;-.3131,.659,-2.902;2.0603,-2.7159,2.3489;2.512,-3.3783,1.8173;2.4869,-1.8664,2.0971;-1.1631,-2.6081,-1.4628;-1.995,-2.1207,-1.3222;-.7692,-2.6281,-.567;-2.1446,1.4158,-.5152;-2.6676,.5915,-.5641;-1.7241,1.5011,-1.3932;1.5607,2.8369,-1.6334;.7809,2.5456,-2.1378;-4.2862,-1.2055,-.8532;1.1939,3.2121,-.807;-3.3161,-1.4512,.3355; 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 3014 GEPOL Volume 1606.8965 GEPOL Surface-area 1243.3943 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04946772 1291.34178435 -2359.39125207 -4047.69882822 1688.30757615 -0.09920435 -2129.32365138 1061.27418365 2.00638410 69.999933543804 69.999933543804 139.999867087607 -70.149912967266 -6.263965211285 -76.413878178551 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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24.1002 24.2621 24.4625 24.6423 24.8756 25.0356 25.4497 25.5500 25.8576 25.9717 26.1467 26.3241 26.4565 26.7323 26.8213 27.1112 27.3055 27.5731 27.6399 27.7427 27.9937 28.2967 28.4959 28.7215 29.1970 29.5395 29.8202 29.9235 30.4383 30.5791 30.6795 30.8604 31.1036 31.3088 31.3826 31.4317 31.7284 32.0759 32.3340 32.3907 32.7948 32.8586 33.2521 33.3127 33.3761 33.7244 34.0170 34.3616 34.5173 35.1777 35.3821 35.9328 35.9709 36.6727 37.7622 38.4556 38.9217 39.2094 39.7291 40.3470 40.6799 46.6314 47.2428 47.6724 47.7204 47.9780 48.1613 48.1911 48.2430 48.2728 48.3462 48.3508 48.3928 48.4123 48.4471 48.4646 48.5247 48.5996 48.6353 48.6696 48.6998 48.7485 48.7675 48.7825 48.8296 48.8725 48.9368 48.9973 49.0602 49.0938 49.0950 49.1741 49.2514 49.3405 49.3795 49.6394 49.9576 50.0891 50.6283 50.8871 51.1182 51.5193 52.3468 52.4376 52.7682 53.0883 53.6170 53.9150 54.0420 54.3717 54.5951 54.6669 54.9677 55.0697 55.4619 55.9551 56.7711 67.4154 67.7910 68.2088 68.5902 68.8273 69.2677 69.5439 69.6759 69.8166 70.0276 70.7853 71.3917 71.6341 72.5965 73.4267 73.5349 73.8401 74.2080 74.4291 74.6502 74.7757 74.9398 75.0067 75.3296 75.4232 75.8092 76.4153 76.9082 687.5363 688.3052 689.0405 690.0868 690.5111 692.9398 694.2328 694.4573 694.7856 694.9798 695.7647 696.5311 696.7371 697.8511 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.895731 0.460781 0.455792 -0.911095 0.460508 -0.906864 0.462229 0.463661 0.468649 -0.947486 0.464878 -0.937096 0.462915 -0.935290 0.457662 0.464029 -0.902708 0.470205 0.475115 -0.918459 0.462997 0.445486 -0.905829 0.454419 0.454554 -0.895875 0.469482 0.473852 -0.914707 0.458458 0.458622 -0.936293 0.452108 0.455398 -0.946675 0.456569 0.455233 -0.943559 0.450076 0.468940 0.449278 0.465769 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8957 0.5392 0.5442 8.9111 0.5395 8.9069 0.5378 0.5363 0.5314 8.9475 0.5351 8.9371 0.5371 8.9353 0.5423 0.5360 8.9027 0.5298 0.5249 8.9185 0.5370 0.5545 8.9058 0.5456 0.5454 8.8959 0.5305 0.5261 8.9147 0.5415 0.5414 8.9363 0.5479 0.5446 8.9467 0.5434 0.5448 8.9436 0.5499 0.5311 0.5507 0.5342 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8957 0.4608 0.4558 -0.9111 0.4605 -0.9069 0.4622 0.4637 0.4686 -0.9475 0.4649 -0.9371 0.4629 -0.9353 0.4577 0.4640 -0.9027 0.4702 0.4751 -0.9185 0.4630 0.4455 -0.9058 0.4544 0.4546 -0.8959 0.4695 0.4739 -0.9147 0.4585 0.4586 -0.9363 0.4521 0.4554 -0.9467 0.4566 0.4552 -0.9436 0.4501 0.4689 0.4493 0.4658 1.6882 0.8175 0.8212 1.6334 0.7725 1.6575 0.7722 0.8083 0.8013 1.6378 0.8056 1.6402 0.8076 1.6522 0.8158 0.8168 1.6867 0.7637 0.8012 1.6257 0.8053 0.8128 1.6339 0.8185 0.7823 1.6891 0.7650 0.7968 1.6274 0.7738 0.8169 1.6131 0.8166 0.8171 1.6017 0.8150 0.8164 1.5966 0.8177 0.7651 0.8254 0.8082 1.6882 0.8175 0.8212 1.6334 0.7725 1.6575 0.7722 0.8083 0.8013 1.6378 0.8056 1.6402 0.8076 1.6522 0.8158 0.8168 1.6867 0.7637 0.8012 1.6257 0.8053 0.8128 1.6339 0.8185 0.7823 1.6891 0.7650 0.7968 1.6274 0.7738 0.8169 1.6131 0.8166 0.8171 1.6017 0.8150 0.8164 1.5966 0.8177 0.7651 0.8254 0.8082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1178 0.1296 0.7634 0.6407 0.6555 0.1601 0.6523 0.1670 0.7735 0.6658 0.1646 0.7717 0.6458 0.1332 0.1418 0.1477 0.6468 0.1359 0.1534 0.6775 0.1491 0.1080 0.1255 0.6548 0.6295 0.1831 0.7617 0.6135 0.1456 0.1850 0.6948 0.7377 0.1537 0.6851 0.7720 0.1449 0.7629 0.6449 0.1321 0.1134 0.7753 0.6621 0.6996 0.6815 0.6838 0.6829 0.7031 0.6812 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 5 6 5 8 5 23 7 9 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 25 38 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018934166 -1067.933735572427 -2.86144 -0.29747 -3.15891 -1.96511 -0.16308 -2.12820 -2.03305 -0.19654 -2.22959 4.41350 11.21823 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8995;2.0607,-2.718,2.3481;2.5127,-3.3757,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.6091,-1.4621;-1.9938,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.3885263761 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 3.082e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8995;2.0607,-2.718,2.3481;2.5127,-3.3757,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.6091,-1.4621;-1.9938,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; 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 3012 GEPOL Volume 1606.6674 GEPOL Surface-area 1243.1283 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04950777 1291.38852638 -2359.43803414 -4047.80575783 1688.36772369 -0.09915166 -2129.32215340 1061.27264564 2.00638560 69.999938894613 69.999938894613 139.999877789225 -70.149751041555 -6.264008504404 -76.413759545959 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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69.8339 70.0329 70.7783 71.4047 71.6288 72.5936 73.4312 73.5246 73.8422 74.2220 74.4442 74.6503 74.7874 74.9436 75.0042 75.3398 75.4331 75.8094 76.3914 76.8954 687.5382 688.3033 689.0419 690.0858 690.5147 692.9448 694.2336 694.4565 694.7941 694.9828 695.7609 696.5334 696.7405 697.8480 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.895770 0.460785 0.455857 -0.911071 0.460543 -0.906824 0.462241 0.463726 0.468710 -0.947450 0.464916 -0.937119 0.462912 -0.935348 0.457665 0.463988 -0.902635 0.470202 0.475130 -0.918474 0.462980 0.445540 -0.905934 0.454352 0.454621 -0.895920 0.469490 0.473821 -0.914631 0.458488 0.458591 -0.936398 0.452141 0.455343 -0.946647 0.456568 0.455207 -0.943781 0.450112 0.468924 0.449364 0.465785 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8958 0.5392 0.5441 8.9111 0.5395 8.9068 0.5378 0.5363 0.5313 8.9474 0.5351 8.9371 0.5371 8.9353 0.5423 0.5360 8.9026 0.5298 0.5249 8.9185 0.5370 0.5545 8.9059 0.5456 0.5454 8.8959 0.5305 0.5262 8.9146 0.5415 0.5414 8.9364 0.5479 0.5447 8.9466 0.5434 0.5448 8.9438 0.5499 0.5311 0.5506 0.5342 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8958 0.4608 0.4559 -0.9111 0.4605 -0.9068 0.4622 0.4637 0.4687 -0.9474 0.4649 -0.9371 0.4629 -0.9353 0.4577 0.4640 -0.9026 0.4702 0.4751 -0.9185 0.4630 0.4455 -0.9059 0.4544 0.4546 -0.8959 0.4695 0.4738 -0.9146 0.4585 0.4586 -0.9364 0.4521 0.4553 -0.9466 0.4566 0.4552 -0.9438 0.4501 0.4689 0.4494 0.4658 1.6881 0.8175 0.8212 1.6334 0.7724 1.6576 0.7722 0.8082 0.8012 1.6379 0.8055 1.6402 0.8076 1.6521 0.8158 0.8168 1.6869 0.7637 0.8012 1.6257 0.8053 0.8127 1.6337 0.8187 0.7821 1.6890 0.7649 0.7968 1.6276 0.7737 0.8169 1.6130 0.8165 0.8172 1.6017 0.8150 0.8164 1.5964 0.8177 0.7651 0.8254 0.8082 1.6881 0.8175 0.8212 1.6334 0.7724 1.6576 0.7722 0.8082 0.8012 1.6379 0.8055 1.6402 0.8076 1.6521 0.8158 0.8168 1.6869 0.7637 0.8012 1.6257 0.8053 0.8127 1.6337 0.8187 0.7821 1.6890 0.7649 0.7968 1.6276 0.7737 0.8169 1.6130 0.8165 0.8172 1.6017 0.8150 0.8164 1.5964 0.8177 0.7651 0.8254 0.8082 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1177 0.1296 0.7634 0.6406 0.6554 0.1602 0.6522 0.1671 0.7735 0.6658 0.1647 0.7717 0.6458 0.1337 0.1417 0.1477 0.6468 0.1361 0.1534 0.6774 0.1491 0.1082 0.1256 0.6547 0.6295 0.1831 0.7617 0.6134 0.1457 0.1850 0.6947 0.7379 0.1536 0.6847 0.7721 0.1450 0.7629 0.6448 0.1320 0.1135 0.7753 0.6622 0.6996 0.6814 0.6837 0.6830 0.7030 0.6811 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 5 6 5 8 5 23 7 9 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 25 38 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018933381 -1067.933749614094 -2.87292 -0.29698 -3.16990 -1.94369 -0.16365 -2.10734 -2.03443 -0.19526 -2.22970 4.41143 11.21296 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8995;2.0607,-2.718,2.3481;2.5127,-3.3757,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.6091,-1.4621;-1.9938,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.3885263761 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 3.082e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8995;2.0607,-2.718,2.3481;2.5127,-3.3757,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.6091,-1.4621;-1.9938,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; 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 3012 GEPOL Volume 1606.6674 GEPOL Surface-area 1243.1283 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04951251 1291.38852638 -2359.43803889 -4047.80602279 1688.36798390 -0.09915166 -2129.32247868 1061.27296616 2.00638530 69.999938893816 69.999938893816 139.999877787632 -70.149759982573 -6.264008788884 -76.413768771457 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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