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:2.0433,1.7809,2.0566;-1.2264,-3.2959,1.8323;-.5434,.9639,-4.5874;.46,.2178,3.8167;.1689,.3918,4.717;-1.2477,2.2307,-1.9022;-1.8514,2.9807,-1.8904;-.3567,.1655,3.2769;-1.8251,1.4177,-1.8483;-.7643,-2.587,1.3747;.1136,-2.4971,1.8229;-.0498,1.7342,-4.2901;-.4789,1.9813,-3.4385;1.5442,-2.1498,2.6824;1.2168,-1.4103,3.2249;2.1658,-1.7209,2.0605;-2.6675,.0083,-1.7377;-2.0135,-.7107,-1.599;-3.1746,.0618,-.9016;3.1594,-.681,.972;2.6829,-.6819,.1104;4.0667,-.9334,.7758;-.8265,-2.0217,-1.3985;-.8801,-2.2941,-.4658;.0328,-1.5608,-1.4502;1.5441,-.5525,-1.1948;1.8536,-.1129,-2.0225;1.0014,.1189,-.7231;-1.609,-.0491,1.9818;-1.4053,-.991,1.7907;-1.0701,.4422,1.3186;-4.0091,.1384,.6816;-4.3916,-.7419,.7471;-3.1944,.0901,1.2286;2.3089,.6674,-3.4732;2.8406,1.4178,-3.1908;1.4639,1.0651,-3.7867;.0643,1.1876,.258;.7408,1.6271,.8161;1.5341,1.3637,2.7749;-.3086,1.8218,-.3828;2.5811,1.0499,1.7094; 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 1284.9874703231 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 3.083e-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:2.0433,1.7809,2.0566;-1.2264,-3.2959,1.8323;-.5434,.9639,-4.5874;.46,.2178,3.8167;.1689,.3918,4.717;-1.2477,2.2307,-1.9022;-1.8514,2.9807,-1.8904;-.3567,.1655,3.2769;-1.8251,1.4177,-1.8483;-.7643,-2.587,1.3747;.1136,-2.4971,1.8229;-.0498,1.7342,-4.2901;-.4789,1.9813,-3.4385;1.5442,-2.1498,2.6824;1.2168,-1.4103,3.2249;2.1658,-1.7209,2.0605;-2.6675,.0083,-1.7377;-2.0135,-.7107,-1.599;-3.1746,.0618,-.9016;3.1594,-.681,.972;2.6829,-.6819,.1104;4.0667,-.9334,.7758;-.8265,-2.0217,-1.3985;-.8801,-2.2941,-.4658;.0328,-1.5608,-1.4502;1.5441,-.5525,-1.1948;1.8536,-.1129,-2.0225;1.0014,.1189,-.7231;-1.609,-.0491,1.9818;-1.4053,-.991,1.7907;-1.0701,.4422,1.3186;-4.0091,.1384,.6816;-4.3916,-.7419,.7471;-3.1944,.0901,1.2286;2.3089,.6674,-3.4732;2.8406,1.4178,-3.1908;1.4639,1.0651,-3.7867;.0643,1.1876,.258;.7408,1.6271,.8161;1.5341,1.3637,2.7749;-.3086,1.8218,-.3828;2.5811,1.0499,1.7094; 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 2982 GEPOL Volume 1598.8488 GEPOL Surface-area 1232.8672 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05134851 1284.98747032 -2353.03881883 -4035.29897449 1682.26015566 -0.09454649 -2129.33774205 1061.28639354 2.00637430 70.000083053226 70.000083053226 140.000166106452 -70.152440289795 -6.266212327441 -76.418652617235 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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24.0380 24.1462 24.2657 24.6587 24.8739 24.9886 25.2341 25.4255 25.5642 25.9165 26.1644 26.3091 26.5681 26.6542 26.8739 27.0560 27.2124 27.3736 27.5515 27.8032 28.0717 28.3751 28.5891 28.7929 28.9294 29.4028 29.6602 30.0246 30.2003 30.2982 30.6830 30.8082 31.1533 31.3976 31.7803 32.0804 32.2385 32.3201 32.4062 32.5410 32.8434 33.0199 33.1233 33.3025 33.6517 33.6710 33.8085 34.1406 34.2049 34.6243 35.3161 35.6715 36.2435 37.3567 37.5235 38.5171 38.7971 39.7198 39.8398 40.3390 40.8150 46.0484 46.9910 47.8422 47.9606 48.0900 48.1677 48.2105 48.2651 48.3010 48.3164 48.3792 48.4125 48.4383 48.5031 48.5202 48.5658 48.6050 48.6205 48.6588 48.6826 48.6985 48.7480 48.8044 48.8128 48.8501 48.8869 48.9617 48.9786 49.0383 49.0599 49.0876 49.1830 49.2999 49.3644 49.5179 49.6889 49.9830 50.6450 50.9439 51.2483 51.5367 52.3891 52.8963 52.9695 53.2451 53.6093 53.6262 53.9838 54.1060 54.2537 54.4937 54.8476 55.0715 55.0806 55.6408 56.2661 67.6918 68.3619 68.4321 68.6792 68.8374 69.0382 69.5929 69.7325 69.8814 69.9621 70.2030 71.6317 71.7599 72.8980 73.2127 73.6695 73.9120 74.2397 74.5101 74.5308 74.9515 75.1077 75.1506 75.3259 75.5312 75.9961 76.2471 76.7663 686.5383 688.0985 690.1195 690.7737 691.9661 692.1568 693.4998 694.2236 694.9353 695.3965 695.8355 696.7352 696.9942 697.3777 -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 -0.929774 0.468730 0.458173 -0.893276 0.469886 -0.904278 0.468153 0.464366 0.473505 -0.898996 0.468535 -0.914357 0.464365 -0.940047 0.450832 0.456209 -0.956667 0.450084 0.448975 -0.898966 0.468547 0.467712 -0.943276 0.452672 0.448709 -0.944946 0.461423 0.463629 -0.934785 0.461674 0.467266 -0.914315 0.456585 0.461769 -0.915651 0.458521 0.460556 -0.918339 0.465224 0.452432 0.470999 0.448138 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 8.9298 0.5313 0.5418 8.8933 0.5301 8.9043 0.5318 0.5356 0.5265 8.8990 0.5315 8.9144 0.5356 8.9400 0.5492 0.5438 8.9567 0.5499 0.5510 8.8990 0.5315 0.5323 8.9433 0.5473 0.5513 8.9449 0.5386 0.5364 8.9348 0.5383 0.5327 8.9143 0.5434 0.5382 8.9157 0.5415 0.5394 8.9183 0.5348 0.5476 0.5290 0.5519 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 -0.9298 0.4687 0.4582 -0.8933 0.4699 -0.9043 0.4682 0.4644 0.4735 -0.8990 0.4685 -0.9144 0.4644 -0.9400 0.4508 0.4562 -0.9567 0.4501 0.4490 -0.8990 0.4685 0.4677 -0.9433 0.4527 0.4487 -0.9449 0.4614 0.4636 -0.9348 0.4617 0.4673 -0.9143 0.4566 0.4618 -0.9157 0.4585 0.4606 -0.9183 0.4652 0.4524 0.4710 0.4481 1.6100 0.7649 0.7740 1.6860 0.7650 1.6849 0.7659 0.8061 0.8011 1.6858 0.8078 1.6297 0.8095 1.6056 0.8172 0.8162 1.5821 0.8267 0.8273 1.6798 0.8032 0.7667 1.5963 0.8153 0.8232 1.6401 0.8174 0.8071 1.6572 0.8110 0.8040 1.6264 0.7760 0.8111 1.6278 0.7738 0.8153 1.6759 0.8081 0.8159 0.7971 0.8175 1.6100 0.7649 0.7740 1.6860 0.7650 1.6849 0.7659 0.8061 0.8011 1.6858 0.8078 1.6297 0.8095 1.6056 0.8172 0.8162 1.5821 0.8267 0.8273 1.6798 0.8032 0.7667 1.5963 0.8153 0.8232 1.6401 0.8174 0.8071 1.6572 0.8110 0.8040 1.6264 0.7760 0.8111 1.6278 0.7738 0.8153 1.6759 0.8081 0.8159 0.7971 0.8175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1533 0.7025 0.7155 0.7632 0.7749 0.7627 0.6588 0.1153 0.1146 0.7641 0.6067 0.1479 0.1254 0.1421 0.1898 0.6282 0.1103 0.1453 0.1762 0.6607 0.1623 0.7017 0.6832 0.1344 0.6686 0.6730 0.1570 0.1531 0.6435 0.7644 0.1027 0.1566 0.7044 0.6893 0.1350 0.6463 0.6448 0.1692 0.1541 0.6610 0.6515 0.1435 0.1493 0.7767 0.6655 0.7748 0.6527 0.6508 0.6669 0 38 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 5 6 5 8 5 12 5 40 7 28 8 16 9 10 9 23 9 29 10 13 11 12 11 36 13 14 13 15 15 19 16 17 16 18 17 22 18 31 19 20 19 21 19 41 20 25 22 23 22 24 24 25 25 26 25 27 26 34 27 37 28 29 28 30 28 33 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018606517 -1067.933997925612 -0.13119 0.13454 0.00335 0.13288 0.19221 0.32509 1.88464 0.24128 2.12593 2.15064 5.46649 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:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8534,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8514;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9993,.1156,-.724;-1.611,-.0487,1.9817;-1.4052,-.9904,1.7913;-1.0699,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; 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 1284.8886885450 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 3.074e-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 0.015 sec Total time needed 0.029 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:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8534,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8514;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9993,.1156,-.724;-1.611,-.0487,1.9817;-1.4052,-.9904,1.7913;-1.0699,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; 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 2983 GEPOL Volume 1599.0965 GEPOL Surface-area 1233.0378 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05133686 1284.88868854 -2352.94002540 -4035.10666024 1682.16663484 -0.09456178 -2129.33991884 1061.28858198 2.00637221 70.000081155005 70.000081155005 140.000162310011 -70.152713311370 -6.266195244330 -76.418908555701 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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24.0393 24.1468 24.2693 24.6622 24.8727 24.9950 25.2311 25.4286 25.5674 25.9234 26.1673 26.3146 26.5681 26.6596 26.8717 27.0612 27.2170 27.3827 27.5521 27.8027 28.0684 28.3760 28.5830 28.7912 28.9252 29.4038 29.6587 30.0238 30.2037 30.2998 30.6846 30.8084 31.1575 31.4061 31.7745 32.0791 32.2335 32.3152 32.4103 32.5409 32.8486 33.0224 33.1228 33.2978 33.6508 33.6729 33.8012 34.1384 34.2019 34.6213 35.3118 35.6765 36.2406 37.3606 37.5195 38.5248 38.8066 39.7286 39.8471 40.3285 40.8154 46.0494 46.9927 47.8388 47.9612 48.0879 48.1684 48.2074 48.2650 48.2995 48.3149 48.3795 48.4122 48.4339 48.5022 48.5185 48.5623 48.6033 48.6219 48.6562 48.6846 48.6968 48.7468 48.8051 48.8142 48.8499 48.8865 48.9631 48.9792 49.0378 49.0587 49.0875 49.1833 49.2992 49.3581 49.5191 49.6867 49.9860 50.6520 50.9500 51.2538 51.5386 52.3933 52.8989 52.9692 53.2465 53.6159 53.6358 53.9819 54.1102 54.2600 54.4922 54.8481 55.0720 55.0888 55.6483 56.2758 67.6984 68.3657 68.4764 68.6805 68.8437 69.0320 69.5926 69.7393 69.8873 69.9625 70.2130 71.6353 71.7503 72.8698 73.2050 73.6757 73.9228 74.2484 74.5063 74.5419 74.9443 75.1255 75.1888 75.3100 75.5446 76.0145 76.2504 76.7440 686.5397 688.1061 690.1204 690.7829 691.9788 692.1527 693.4996 694.2266 694.9431 695.4138 695.8391 696.7367 696.9883 697.3724 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 -0.929823 0.468659 0.458313 -0.893150 0.469945 -0.904447 0.468122 0.464254 0.473663 -0.898963 0.468502 -0.914164 0.464315 -0.939950 0.450824 0.456208 -0.956570 0.450017 0.448858 -0.899083 0.468614 0.467722 -0.943180 0.452525 0.448724 -0.944709 0.461376 0.463678 -0.934892 0.461542 0.467215 -0.914289 0.456629 0.461791 -0.915837 0.458423 0.460687 -0.918344 0.465168 0.452444 0.471031 0.448150 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 8.9298 0.5313 0.5417 8.8931 0.5301 8.9044 0.5319 0.5357 0.5263 8.8990 0.5315 8.9142 0.5357 8.9399 0.5492 0.5438 8.9566 0.5500 0.5511 8.8991 0.5314 0.5323 8.9432 0.5475 0.5513 8.9447 0.5386 0.5363 8.9349 0.5385 0.5328 8.9143 0.5434 0.5382 8.9158 0.5416 0.5393 8.9183 0.5348 0.5476 0.5290 0.5519 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 -0.9298 0.4687 0.4583 -0.8931 0.4699 -0.9044 0.4681 0.4643 0.4737 -0.8990 0.4685 -0.9142 0.4643 -0.9399 0.4508 0.4562 -0.9566 0.4500 0.4489 -0.8991 0.4686 0.4677 -0.9432 0.4525 0.4487 -0.9447 0.4614 0.4637 -0.9349 0.4615 0.4672 -0.9143 0.4566 0.4618 -0.9158 0.4584 0.4607 -0.9183 0.4652 0.4524 0.4710 0.4481 1.6099 0.7649 0.7739 1.6860 0.7649 1.6846 0.7660 0.8063 0.8010 1.6858 0.8078 1.6298 0.8096 1.6057 0.8172 0.8162 1.5822 0.8267 0.8274 1.6797 0.8032 0.7667 1.5964 0.8154 0.8232 1.6406 0.8174 0.8070 1.6570 0.8111 0.8041 1.6264 0.7759 0.8111 1.6275 0.7739 0.8152 1.6759 0.8082 0.8158 0.7971 0.8175 1.6099 0.7649 0.7739 1.6860 0.7649 1.6846 0.7660 0.8063 0.8010 1.6858 0.8078 1.6298 0.8096 1.6057 0.8172 0.8162 1.5822 0.8267 0.8274 1.6797 0.8032 0.7667 1.5964 0.8154 0.8232 1.6406 0.8174 0.8070 1.6570 0.8111 0.8041 1.6264 0.7759 0.8111 1.6275 0.7739 0.8152 1.6759 0.8082 0.8158 0.7971 0.8175 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1532 0.7027 0.7154 0.7633 0.7749 0.7627 0.6592 0.1153 0.1144 0.7642 0.6066 0.1477 0.1256 0.1418 0.1898 0.6282 0.1102 0.1453 0.1762 0.6611 0.1623 0.7018 0.6832 0.1344 0.6687 0.6730 0.1570 0.1532 0.6433 0.7644 0.1028 0.1568 0.7047 0.6892 0.1352 0.6466 0.6448 0.1690 0.1540 0.6612 0.6514 0.1434 0.1494 0.7767 0.6657 0.7749 0.6526 0.6509 0.6668 0 38 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 5 6 5 8 5 12 5 40 7 28 8 16 9 10 9 23 9 29 10 13 11 12 11 36 13 14 13 15 15 19 16 17 16 18 17 22 18 31 19 20 19 21 19 41 20 25 22 23 22 24 24 25 25 26 25 27 26 34 27 37 28 29 28 30 28 33 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018602214 -1067.934017915864 -0.13803 0.13452 -0.00351 0.12883 0.19286 0.32170 1.86268 0.23819 2.10087 2.12536 5.40223 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:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8534,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8514;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9993,.1156,-.724;-1.611,-.0487,1.9817;-1.4052,-.9904,1.7913;-1.0699,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; 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 1284.8886885450 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 3.074e-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:2.0443,1.7808,2.0552;-1.2253,-3.2979,1.8319;-.5389,.9733,-4.5993;.4601,.2199,3.8161;.1705,.393,4.7171;-1.2494,2.2314,-1.9008;-1.8534,2.9808,-1.8887;-.3573,.1656,3.2784;-1.8257,1.4177,-1.8514;-.7641,-2.5868,1.3764;.1135,-2.4978,1.8261;-.0455,1.7384,-4.2866;-.4845,1.9768,-3.4396;1.5449,-2.1492,2.6835;1.2175,-1.4087,3.2243;2.1648,-1.721,2.0596;-2.6663,.0086,-1.7357;-2.0131,-.7118,-1.5984;-3.1721,.0601,-.8983;3.16,-.6813,.9719;2.6819,-.6814,.1112;4.0667,-.9345,.774;-.8256,-2.0236,-1.3988;-.8782,-2.2943,-.4656;.032,-1.5596,-1.4507;1.5444,-.5553,-1.1942;1.8534,-.1138,-2.0212;.9993,.1156,-.724;-1.611,-.0487,1.9817;-1.4052,-.9904,1.7913;-1.0699,.4436,1.3212;-4.0118,.1389,.6822;-4.3935,-.7418,.7475;-3.1969,.0911,1.2279;2.3101,.6674,-3.4726;2.8422,1.4177,-3.1904;1.4659,1.0659,-3.7877;.0631,1.1856,.2578;.7404,1.6247,.8152;1.5358,1.3651,2.7748;-.3099,1.8201,-.3829;2.5802,1.0486,1.708; 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 2983 GEPOL Volume 1599.0965 GEPOL Surface-area 1233.0378 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05134048 1284.88868854 -2352.94002903 -4035.10668489 1682.16665586 -0.09456199 -2129.34011476 1061.28877428 2.00637203 70.000081157903 70.000081157903 140.000162315807 -70.152718129493 -6.266195113650 -76.418913243144 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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