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:1.899,-3.2479,-.2186;-1.0955,-3.2585,1.1757;2.6647,-1.6308,.1269;-2.2083,2.2354,1.3546;-2.1133,1.2978,1.1033;-.3613,-.1681,-1.8738;-.7437,-.2051,-.9658;-1.3777,2.4203,1.828;-.9485,.4486,-2.3688;-1.8396,-3.0992,.5511;-2.5644,-3.6576,.8498;2.9606,-.7494,.419;2.6846,-.1354,-.2883;1.216,3.3564,-.13;1.5331,2.5632,-.6074;.313,3.4986,-.4712;-1.4843,3.4535,-.9478;-1.8214,3.0325,-.1192;-1.9046,4.3185,-.9933;.8659,-.2947,2.136;1.6382,-.4248,1.5397;.8192,.6689,2.3011;.3897,-3.3141,2.1213;.9937,-3.3755,1.354;.4585,-2.3892,2.3963;-1.97,1.7161,-3.0158;-1.8356,2.3783,-2.3039;-2.8666,1.3944,-2.8855;.4837,2.4334,2.2824;.8535,2.9981,2.968;.8175,2.7911,1.4219;-.2778,-3.0151,-1.8115;-.3148,-2.056,-1.982;-.9165,-3.1505,-1.0885;1.9681,1.0303,-1.4423;2.4188,1.1313,-2.2872;1.101,.5931,-1.6495;-1.3927,-.3483,.6251;-1.7458,-1.2577,.6482;1.1528,-3.1852,-.8632;-.5708,-.3754,1.1706;2.43,-4.0014,-.4953; 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 1296.3484615250 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 3.061e-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 0.025 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:1.899,-3.2479,-.2186;-1.0955,-3.2585,1.1757;2.6647,-1.6308,.1269;-2.2083,2.2354,1.3546;-2.1133,1.2978,1.1033;-.3613,-.1681,-1.8738;-.7437,-.2051,-.9658;-1.3777,2.4203,1.828;-.9485,.4486,-2.3688;-1.8396,-3.0992,.5511;-2.5644,-3.6576,.8498;2.9606,-.7494,.419;2.6846,-.1354,-.2883;1.216,3.3564,-.13;1.5331,2.5632,-.6074;.313,3.4986,-.4712;-1.4843,3.4535,-.9478;-1.8214,3.0325,-.1192;-1.9046,4.3185,-.9933;.8659,-.2947,2.136;1.6382,-.4248,1.5397;.8192,.6689,2.3011;.3897,-3.3141,2.1213;.9937,-3.3755,1.354;.4585,-2.3892,2.3963;-1.97,1.7161,-3.0158;-1.8356,2.3783,-2.3039;-2.8666,1.3944,-2.8855;.4837,2.4334,2.2824;.8535,2.9981,2.968;.8175,2.7911,1.4219;-.2778,-3.0151,-1.8115;-.3148,-2.056,-1.982;-.9165,-3.1505,-1.0885;1.9681,1.0303,-1.4423;2.4188,1.1313,-2.2872;1.101,.5931,-1.6495;-1.3927,-.3483,.6251;-1.7458,-1.2577,.6482;1.1528,-3.1852,-.8632;-.5708,-.3754,1.1706;2.43,-4.0014,-.4953; 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 2994 GEPOL Volume 1602.1338 GEPOL Surface-area 1225.0712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05715807 1296.34846152 -2364.40561959 -4058.15535301 1693.74973342 -0.08649100 -2129.30337065 1061.24621258 2.00641787 69.999964443957 69.999964443957 139.999928887913 -70.147465818838 -6.266204080669 -76.413669899507 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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24.0373 24.2159 24.3393 24.6397 24.9674 25.0269 25.1964 25.3520 25.5993 25.6210 25.7562 26.0684 26.4853 26.5885 27.0593 27.1900 27.3656 27.5552 27.6641 27.9985 28.2349 28.6694 28.8373 29.1007 29.4226 29.5216 29.8035 29.9448 30.0543 30.4837 30.6142 30.7399 31.0991 31.2409 31.5157 31.7116 32.1547 32.2521 32.3894 32.8800 32.9658 33.1577 33.2968 33.3557 33.6497 33.7626 33.8931 33.9722 34.5024 34.9173 35.2069 36.9031 37.5231 37.6688 37.8390 38.5893 38.9138 39.3095 39.5334 40.7670 41.2289 46.0882 46.7916 47.6043 47.9641 48.1096 48.1489 48.2164 48.2610 48.3235 48.3350 48.3774 48.4120 48.4492 48.5191 48.5312 48.5610 48.5975 48.6164 48.6333 48.6841 48.7274 48.7384 48.8004 48.8063 48.8512 48.9520 48.9783 49.0363 49.1003 49.1105 49.1517 49.1676 49.2283 49.5707 49.7547 50.1175 50.1551 50.3839 50.9872 51.5715 52.3265 52.6747 52.8783 53.1084 53.3060 53.4935 53.5255 54.0045 54.0984 54.2549 54.6487 54.9288 55.3478 55.5280 55.8896 56.4283 67.6854 67.8180 68.4854 68.7002 69.1506 69.4502 69.5822 69.7623 69.9088 70.4487 70.7257 71.0155 71.8141 72.4844 73.6595 73.9794 74.0619 74.2020 74.4226 74.7079 74.7530 74.8599 75.1443 75.2294 75.3962 75.7816 75.8281 76.4106 686.6960 687.8786 689.3548 691.2753 692.3515 692.9814 693.8860 694.3159 694.9237 695.6193 695.9715 696.2539 696.8337 697.1732 -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 -0.897160 0.463855 0.453327 -0.930783 0.458110 -0.941268 0.463612 0.451161 0.461924 -0.899128 0.469634 -0.950896 0.453509 -0.944046 0.456565 0.451167 -0.895261 0.467944 0.470079 -0.949560 0.449437 0.460850 -0.921974 0.458093 0.453810 -0.912120 0.463643 0.459342 -0.902451 0.466549 0.465444 -0.932267 0.453973 0.453611 -0.899936 0.468204 0.474833 -0.931915 0.462965 0.466490 0.461199 0.469435 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 8.8972 0.5361 0.5467 8.9308 0.5419 8.9413 0.5364 0.5488 0.5381 8.8991 0.5304 8.9509 0.5465 8.9440 0.5434 0.5488 8.8953 0.5321 0.5299 8.9496 0.5506 0.5392 8.9220 0.5419 0.5462 8.9121 0.5364 0.5407 8.9025 0.5335 0.5346 8.9323 0.5460 0.5464 8.8999 0.5318 0.5252 8.9319 0.5370 0.5335 0.5388 0.5306 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 -0.8972 0.4639 0.4533 -0.9308 0.4581 -0.9413 0.4636 0.4512 0.4619 -0.8991 0.4696 -0.9509 0.4535 -0.9440 0.4566 0.4512 -0.8953 0.4679 0.4701 -0.9496 0.4494 0.4608 -0.9220 0.4581 0.4538 -0.9121 0.4636 0.4593 -0.9025 0.4665 0.4654 -0.9323 0.4540 0.4536 -0.8999 0.4682 0.4748 -0.9319 0.4630 0.4665 0.4612 0.4694 1.6875 0.8093 0.8165 1.6182 0.8102 1.6463 0.8094 0.8165 0.8149 1.6811 0.7654 1.5887 0.8188 1.6007 0.8153 0.8184 1.6932 0.8076 0.7637 1.6091 0.8283 0.8102 1.6227 0.8128 0.8012 1.6325 0.8086 0.7736 1.6778 0.7674 0.8106 1.6146 0.8153 0.8150 1.6901 0.7655 0.7990 1.6543 0.8082 0.8092 0.8141 0.7645 1.6875 0.8093 0.8165 1.6182 0.8102 1.6463 0.8094 0.8165 0.8149 1.6811 0.7654 1.5887 0.8188 1.6007 0.8153 0.8184 1.6932 0.8076 0.7637 1.6091 0.8283 0.8102 1.6227 0.8128 0.8012 1.6325 0.8086 0.7736 1.6778 0.7674 0.8106 1.6146 0.8153 0.8150 1.6901 0.7655 0.7990 1.6543 0.8082 0.8092 0.8141 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1228 0.1304 0.6330 0.7627 0.6449 0.1607 0.6927 0.6963 0.7041 0.1745 0.1156 0.6407 0.6531 0.1172 0.1763 0.1625 0.1128 0.1605 0.7625 0.1148 0.1242 0.6835 0.1691 0.1343 0.6824 0.6945 0.1788 0.1335 0.1234 0.6293 0.7625 0.1381 0.6572 0.6731 0.1685 0.1339 0.6824 0.7396 0.6685 0.7742 0.7654 0.6278 0.6986 0.6991 0.1734 0.7637 0.6175 0.6802 0.6392 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018916553 -1067.937787402345 -1.19730 -0.23821 -1.43550 0.37875 0.03901 0.41776 -0.48708 -0.21329 -0.70037 1.65097 4.19644 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:1.8959,-3.2453,-.2199;-1.0951,-3.2613,1.1764;2.664,-1.6319,.1226;-2.2038,2.2337,1.3508;-2.1088,1.2952,1.1035;-.3601,-.1685,-1.87;-.7422,-.2038,-.9616;-1.3739,2.4188,1.8248;-.9469,.4492,-2.3634;-1.8374,-3.0987,.5509;-2.5648,-3.653,.8497;2.954,-.7509,.4232;2.6871,-.1374,-.2888;1.2134,3.3572,-.1333;1.5287,2.5645,-.612;.3102,3.4979,-.4729;-1.4857,3.4534,-.9491;-1.8195,3.0298,-.1203;-1.9114,4.3156,-.9922;.8657,-.2894,2.1416;1.6339,-.4234,1.5421;.8206,.6749,2.3008;.387,-3.3231,2.1162;.9934,-3.38,1.3509;.4571,-2.401,2.3961;-1.9659,1.715,-3.0142;-1.8382,2.3797,-2.3042;-2.863,1.3923,-2.8858;.4849,2.4361,2.2804;.8536,3.0036,2.9641;.8177,2.7934,1.419;-.2773,-3.0126,-1.8115;-.316,-2.0539,-1.9807;-.9174,-3.1482,-1.0901;1.9688,1.0319,-1.4381;2.4208,1.133,-2.2818;1.1031,.5928,-1.6472;-1.3902,-.3488,.626;-1.7404,-1.2593,.6504;1.1497,-3.1828,-.8643;-.5684,-.3744,1.1724;2.4252,-4.0001,-.4959; 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 1296.9316501114 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 3.056e-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 0.027 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:1.8959,-3.2453,-.2199;-1.0951,-3.2613,1.1764;2.664,-1.6319,.1226;-2.2038,2.2337,1.3508;-2.1088,1.2952,1.1035;-.3601,-.1685,-1.87;-.7422,-.2038,-.9616;-1.3739,2.4188,1.8248;-.9469,.4492,-2.3634;-1.8374,-3.0987,.5509;-2.5648,-3.653,.8497;2.954,-.7509,.4232;2.6871,-.1374,-.2888;1.2134,3.3572,-.1333;1.5287,2.5645,-.612;.3102,3.4979,-.4729;-1.4857,3.4534,-.9491;-1.8195,3.0298,-.1203;-1.9114,4.3156,-.9922;.8657,-.2894,2.1416;1.6339,-.4234,1.5421;.8206,.6749,2.3008;.387,-3.3231,2.1162;.9934,-3.38,1.3509;.4571,-2.401,2.3961;-1.9659,1.715,-3.0142;-1.8382,2.3797,-2.3042;-2.863,1.3923,-2.8858;.4849,2.4361,2.2804;.8536,3.0036,2.9641;.8177,2.7934,1.419;-.2773,-3.0126,-1.8115;-.316,-2.0539,-1.9807;-.9174,-3.1482,-1.0901;1.9688,1.0319,-1.4381;2.4208,1.133,-2.2818;1.1031,.5928,-1.6472;-1.3902,-.3488,.626;-1.7404,-1.2593,.6504;1.1497,-3.1828,-.8643;-.5684,-.3744,1.1724;2.4252,-4.0001,-.4959; 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 2996 GEPOL Volume 1601.2376 GEPOL Surface-area 1224.1515 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05729680 1296.93165011 -2364.98894691 -4059.32874712 1694.33980021 -0.08647279 -2129.32193963 1061.26464283 2.00640053 69.999965118557 69.999965118557 139.999930237114 -70.149866474198 -6.266669910426 -76.416536384625 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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69.9279 70.4975 70.7494 71.0164 71.8830 72.5458 73.6692 74.0370 74.0980 74.2338 74.4429 74.7390 74.8065 74.8824 75.1499 75.2589 75.3926 75.7814 75.8806 76.4365 686.7130 687.8947 689.3749 691.2802 692.3751 693.0016 693.9053 694.3557 694.9517 695.6547 695.9875 696.2828 696.8706 697.2030 -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 -0.897240 0.464180 0.453398 -0.930954 0.458256 -0.941579 0.463707 0.451241 0.461874 -0.899414 0.469512 -0.950851 0.453466 -0.944323 0.456609 0.451170 -0.895485 0.468080 0.469957 -0.950176 0.449384 0.460643 -0.921249 0.458410 0.453697 -0.912052 0.463679 0.459321 -0.902381 0.466599 0.465529 -0.932289 0.454098 0.453682 -0.899666 0.468191 0.474833 -0.932025 0.463048 0.466659 0.461082 0.469379 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 8.8972 0.5358 0.5466 8.9310 0.5417 8.9416 0.5363 0.5488 0.5381 8.8994 0.5305 8.9509 0.5465 8.9443 0.5434 0.5488 8.8955 0.5319 0.5300 8.9502 0.5506 0.5394 8.9212 0.5416 0.5463 8.9121 0.5363 0.5407 8.9024 0.5334 0.5345 8.9323 0.5459 0.5463 8.8997 0.5318 0.5252 8.9320 0.5370 0.5333 0.5389 0.5306 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 -0.8972 0.4642 0.4534 -0.9310 0.4583 -0.9416 0.4637 0.4512 0.4619 -0.8994 0.4695 -0.9509 0.4535 -0.9443 0.4566 0.4512 -0.8955 0.4681 0.4700 -0.9502 0.4494 0.4606 -0.9212 0.4584 0.4537 -0.9121 0.4637 0.4593 -0.9024 0.4666 0.4655 -0.9323 0.4541 0.4537 -0.8997 0.4682 0.4748 -0.9320 0.4630 0.4667 0.4611 0.4694 1.6877 0.8090 0.8164 1.6183 0.8101 1.6461 0.8093 0.8165 0.8150 1.6809 0.7655 1.5889 0.8187 1.6005 0.8153 0.8185 1.6930 0.8074 0.7638 1.6077 0.8285 0.8104 1.6236 0.8126 0.8007 1.6327 0.8085 0.7736 1.6781 0.7674 0.8105 1.6148 0.8153 0.8149 1.6907 0.7655 0.7991 1.6544 0.8082 0.8091 0.8142 0.7646 1.6877 0.8090 0.8164 1.6183 0.8101 1.6461 0.8093 0.8165 0.8150 1.6809 0.7655 1.5889 0.8187 1.6005 0.8153 0.8185 1.6930 0.8074 0.7638 1.6077 0.8285 0.8104 1.6236 0.8126 0.8007 1.6327 0.8085 0.7736 1.6781 0.7674 0.8105 1.6148 0.8153 0.8149 1.6907 0.7655 0.7991 1.6544 0.8082 0.8091 0.8142 0.7646 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1231 0.1309 0.6322 0.7628 0.6440 0.1612 0.6925 0.6960 0.7038 0.1750 0.1160 0.6402 0.6530 0.1176 0.1762 0.1629 0.1131 0.1607 0.7626 0.1147 0.1248 0.6836 0.1693 0.1342 0.6820 0.6944 0.1790 0.1340 0.1236 0.6286 0.7627 0.1383 0.6572 0.6731 0.1690 0.1341 0.6818 0.7409 0.6684 0.7743 0.7653 0.6275 0.6982 0.6991 0.1740 0.7637 0.6175 0.6797 0.6389 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018933441 -1067.937819430498 -1.19850 -0.23594 -1.43443 0.37482 0.03291 0.40773 -0.49492 -0.21261 -0.70754 1.65059 4.19547 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:1.8894,-3.2416,-.2226;-1.0917,-3.2676,1.1744;2.656,-1.6331,.1234;-2.1967,2.2297,1.3459;-2.0992,1.2914,1.0984;-.3565,-.1684,-1.8628;-.7399,-.2031,-.9543;-1.366,2.4159,1.8179;-.9436,.4498,-2.3551;-1.835,-3.096,.5519;-2.5652,-3.6463,.8507;2.9492,-.7538,.4276;2.683,-.1405,-.2856;1.208,3.3607,-.1403;1.5237,2.566,-.6154;.3047,3.4964,-.4809;-1.4911,3.4517,-.9508;-1.8206,3.0259,-.1209;-1.922,4.3113,-.9908;.8669,-.2811,2.1494;1.632,-.4189,1.5476;.8216,.6842,2.3022;.3834,-3.3412,2.1095;.9885,-3.3923,1.3425;.455,-2.422,2.3944;-1.9603,1.7115,-3.0136;-1.8358,2.3788,-2.3059;-2.8579,1.3895,-2.8831;.4877,2.4422,2.2753;.8549,3.0133,2.9568;.818,2.7999,1.4128;-.2785,-3.0081,-1.813;-.3164,-2.0489,-1.9784;-.9186,-3.1432,-1.0917;1.9711,1.0353,-1.4308;2.4233,1.1363,-2.2741;1.1055,.5966,-1.6405;-1.3838,-.3498,.6288;-1.7314,-1.2616,.6539;1.1432,-3.1777,-.8675;-.5638,-.3741,1.1787;2.417,-3.997,-.4995; 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 1297.6705495418 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 3.045e-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:1.8894,-3.2416,-.2226;-1.0917,-3.2676,1.1744;2.656,-1.6331,.1234;-2.1967,2.2297,1.3459;-2.0992,1.2914,1.0984;-.3565,-.1684,-1.8628;-.7399,-.2031,-.9543;-1.366,2.4159,1.8179;-.9436,.4498,-2.3551;-1.835,-3.096,.5519;-2.5652,-3.6463,.8507;2.9492,-.7538,.4276;2.683,-.1405,-.2856;1.208,3.3607,-.1403;1.5237,2.566,-.6154;.3047,3.4964,-.4809;-1.4911,3.4517,-.9508;-1.8206,3.0259,-.1209;-1.922,4.3113,-.9908;.8669,-.2811,2.1494;1.632,-.4189,1.5476;.8216,.6842,2.3022;.3834,-3.3412,2.1095;.9885,-3.3923,1.3425;.455,-2.422,2.3944;-1.9603,1.7115,-3.0136;-1.8358,2.3788,-2.3059;-2.8579,1.3895,-2.8831;.4877,2.4422,2.2753;.8549,3.0133,2.9568;.818,2.7999,1.4128;-.2785,-3.0081,-1.813;-.3164,-2.0489,-1.9784;-.9186,-3.1432,-1.0917;1.9711,1.0353,-1.4308;2.4233,1.1363,-2.2741;1.1055,.5966,-1.6405;-1.3838,-.3498,.6288;-1.7314,-1.2616,.6539;1.1432,-3.1777,-.8675;-.5638,-.3741,1.1787;2.417,-3.997,-.4995; 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 2990 GEPOL Volume 1599.9021 GEPOL Surface-area 1223.0396 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05753105 1297.67054954 -2365.72808059 -4060.77372659 1695.04564601 -0.08673216 -2129.33213247 1061.27460142 2.00639130 69.999958556202 69.999958556202 139.999917112404 -70.151219316419 -6.267216298890 -76.418435615309 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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69.9510 70.5624 70.7815 71.0741 71.9424 72.6355 73.7086 74.0861 74.1342 74.2770 74.4849 74.7713 74.8774 74.9349 75.1717 75.2918 75.3929 75.7716 75.9336 76.4767 686.7330 687.9162 689.4009 691.2939 692.4117 693.0371 693.9404 694.4187 694.9899 695.7040 696.0329 696.3246 696.9085 697.2523 -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 -0.897410 0.464495 0.453388 -0.931360 0.458511 -0.941958 0.463937 0.451315 0.461755 -0.899737 0.469365 -0.951023 0.453251 -0.944624 0.456761 0.451098 -0.895908 0.468260 0.469805 -0.950732 0.449131 0.460453 -0.920000 0.458972 0.453458 -0.911926 0.463743 0.459177 -0.902374 0.466699 0.465650 -0.932243 0.454326 0.453677 -0.899535 0.468348 0.474967 -0.932456 0.463315 0.466946 0.461061 0.469424 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 8.8974 0.5355 0.5466 8.9314 0.5415 8.9420 0.5361 0.5487 0.5382 8.8997 0.5306 8.9510 0.5467 8.9446 0.5432 0.5489 8.8959 0.5317 0.5302 8.9507 0.5509 0.5395 8.9200 0.5410 0.5465 8.9119 0.5363 0.5408 8.9024 0.5333 0.5344 8.9322 0.5457 0.5463 8.8995 0.5317 0.5250 8.9325 0.5367 0.5331 0.5389 0.5306 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 -0.8974 0.4645 0.4534 -0.9314 0.4585 -0.9420 0.4639 0.4513 0.4618 -0.8997 0.4694 -0.9510 0.4533 -0.9446 0.4568 0.4511 -0.8959 0.4683 0.4698 -0.9507 0.4491 0.4605 -0.9200 0.4590 0.4535 -0.9119 0.4637 0.4592 -0.9024 0.4667 0.4656 -0.9322 0.4543 0.4537 -0.8995 0.4683 0.4750 -0.9325 0.4633 0.4669 0.4611 0.4694 1.6880 0.8086 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0.1137 0.1611 0.7628 0.1147 0.1258 0.6838 0.1693 0.1342 0.6813 0.6943 0.1795 0.1347 0.1239 0.6274 0.7628 0.1385 0.6576 0.6732 0.1700 0.1344 0.6806 0.7431 0.6682 0.7745 0.7653 0.6269 0.6974 0.6992 0.1752 0.7636 0.6173 0.6785 0.6382 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018963041 -1067.937880456281 -1.20949 -0.23287 -1.44236 0.37190 0.02199 0.39389 -0.49859 -0.21074 -0.70933 1.65490 4.20642 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:1.8801,-3.2368,-.2286;-1.0909,-3.2704,1.1746;2.6445,-1.6345,.1246;-2.1853,2.2239,1.3376;-2.0865,1.2839,1.0955;-.3509,-.1678,-1.8518;-.7338,-.2013,-.9419;-1.3551,2.4127,1.8102;-.9384,.4504,-2.3438;-1.8328,-3.0932,.5506;-2.5682,-3.6362,.8502;2.9409,-.758,.4357;2.6796,-.1416,-.2771;1.201,3.3673,-.1511;1.5158,2.5706,-.6245;.2962,3.5002,-.4893;-1.499,3.4503,-.9544;-1.8225,3.0183,-.1241;-1.9385,4.3059,-.9891;.8664,-.269,2.1623;1.6296,-.4162,1.5604;.8239,.6986,2.3036;.3791,-3.3713,2.0968;.987,-3.409,1.3303;.453,-2.4581,2.3992;-1.9526,1.7061,-3.0129;-1.834,2.3756,-2.306;-2.85,1.3829,-2.883;.492,2.4537,2.2666;.858,3.0296,2.9447;.8199,2.8094,1.4019;-.2813,-3.0003,-1.8161;-.319,-2.0398,-1.9766;-.9224,-3.1371,-1.0959;1.974,1.0401,-1.4205;2.4276,1.141,-2.2631;1.1107,.5974,-1.6312;-1.3747,-.3524,.6348;-1.7186,-1.2662,.6598;1.1326,-3.172,-.8732;-.5553,-.3737,1.1867;2.4063,-3.9927,-.5069; 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 1298.5033581066 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 3.027e-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 0.027 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:1.8801,-3.2368,-.2286;-1.0909,-3.2704,1.1746;2.6445,-1.6345,.1246;-2.1853,2.2239,1.3376;-2.0865,1.2839,1.0955;-.3509,-.1678,-1.8518;-.7338,-.2013,-.9419;-1.3551,2.4127,1.8102;-.9384,.4504,-2.3438;-1.8328,-3.0932,.5506;-2.5682,-3.6362,.8502;2.9409,-.758,.4357;2.6796,-.1416,-.2771;1.201,3.3673,-.1511;1.5158,2.5706,-.6245;.2962,3.5002,-.4893;-1.499,3.4503,-.9544;-1.8225,3.0183,-.1241;-1.9385,4.3059,-.9891;.8664,-.269,2.1623;1.6296,-.4162,1.5604;.8239,.6986,2.3036;.3791,-3.3713,2.0968;.987,-3.409,1.3303;.453,-2.4581,2.3992;-1.9526,1.7061,-3.0129;-1.834,2.3756,-2.306;-2.85,1.3829,-2.883;.492,2.4537,2.2666;.858,3.0296,2.9447;.8199,2.8094,1.4019;-.2813,-3.0003,-1.8161;-.319,-2.0398,-1.9766;-.9224,-3.1371,-1.0959;1.974,1.0401,-1.4205;2.4276,1.141,-2.2631;1.1107,.5974,-1.6312;-1.3747,-.3524,.6348;-1.7186,-1.2662,.6598;1.1326,-3.172,-.8732;-.5553,-.3737,1.1867;2.4063,-3.9927,-.5069; 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 2988 GEPOL Volume 1598.1784 GEPOL Surface-area 1221.9112 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05779025 1298.50335811 -2366.56114835 -4062.43664185 1695.87549350 -0.08686813 -2129.33710544 1061.27931519 2.00638708 69.999954528614 69.999954528614 139.999909057228 -70.151639459047 -6.267855470912 -76.419494929959 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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0.1650 0.1148 0.1617 0.7628 0.1146 0.1276 0.6841 0.1690 0.1340 0.6799 0.6940 0.1804 0.1359 0.1242 0.6252 0.7629 0.1392 0.6581 0.6735 0.1718 0.1345 0.6783 0.7467 0.6675 0.7747 0.7652 0.6258 0.6956 0.6991 0.1772 0.7635 0.6168 0.6766 0.6366 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018994092 -1067.937938811722 -1.21690 -0.22800 -1.44490 0.36824 0.00380 0.37204 -0.48449 -0.20881 -0.69330 1.64523 4.18185 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:1.8448,-3.2218,-.2518;-1.0807,-3.3049,1.157;2.6024,-1.6409,.1324;-2.1459,2.2013,1.3105;-2.039,1.256,1.0849;-.328,-.1653,-1.8113;-.7092,-.1969,-.8974;-1.315,2.4048,1.7789;-.9181,.4504,-2.3046;-1.828,-3.0781,.5479;-2.5855,-3.5906,.85;2.912,-.7754,.4672;2.6704,-.144,-.2407;1.1759,3.3962,-.1936;1.4935,2.5887,-.6512;.2655,3.5124,-.5257;-1.5312,3.4452,-.9679;-1.8261,2.9904,-.1343;-2.0045,4.285,-.9833;.8672,-.2243,2.2119;1.6192,-.4085,1.6049;.8347,.7523,2.3038;.364,-3.4851,2.0515;.9782,-3.4647,1.2828;.4483,-2.5982,2.4314;-1.9252,1.6834,-3.009;-1.8277,2.3663,-2.3094;-2.8216,1.3552,-2.8829;.5105,2.4985,2.2322;.867,3.0939,2.8995;.8238,2.8521,1.3595;-.2961,-2.9703,-1.8291;-.327,-2.004,-1.9691;-.941,-3.1144,-1.1131;1.9857,1.0572,-1.3827;2.4443,1.1565,-2.2231;1.1276,.6058,-1.5965;-1.3379,-.3629,.6595;-1.6729,-1.2824,.6826;1.0941,-3.1492,-.897;-.5273,-.3725,1.2288;2.3674,-3.9774,-.5382; 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 1300.8756506868 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 2.963e-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 0.014 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:1.8448,-3.2218,-.2518;-1.0807,-3.3049,1.157;2.6024,-1.6409,.1324;-2.1459,2.2013,1.3105;-2.039,1.256,1.0849;-.328,-.1653,-1.8113;-.7092,-.1969,-.8974;-1.315,2.4048,1.7789;-.9181,.4504,-2.3046;-1.828,-3.0781,.5479;-2.5855,-3.5906,.85;2.912,-.7754,.4672;2.6704,-.144,-.2407;1.1759,3.3962,-.1936;1.4935,2.5887,-.6512;.2655,3.5124,-.5257;-1.5312,3.4452,-.9679;-1.8261,2.9904,-.1343;-2.0045,4.285,-.9833;.8672,-.2243,2.2119;1.6192,-.4085,1.6049;.8347,.7523,2.3038;.364,-3.4851,2.0515;.9782,-3.4647,1.2828;.4483,-2.5982,2.4314;-1.9252,1.6834,-3.009;-1.8277,2.3663,-2.3094;-2.8216,1.3552,-2.8829;.5105,2.4985,2.2322;.867,3.0939,2.8995;.8238,2.8521,1.3595;-.2961,-2.9703,-1.8291;-.327,-2.004,-1.9691;-.941,-3.1144,-1.1131;1.9857,1.0572,-1.3827;2.4443,1.1565,-2.2231;1.1276,.6058,-1.5965;-1.3379,-.3629,.6595;-1.6729,-1.2824,.6826;1.0941,-3.1492,-.897;-.5273,-.3725,1.2288;2.3674,-3.9774,-.5382; 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 2978 GEPOL Volume 1595.3387 GEPOL Surface-area 1220.2500 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.1691 0.1180 0.1639 0.7628 0.1139 0.1343 0.6855 0.1685 0.1330 0.6756 0.6933 0.1837 0.1394 0.1251 0.6181 0.7634 0.1416 0.6597 0.6751 0.1782 0.1349 0.6700 0.7573 0.6650 0.7751 0.7648 0.6220 0.6889 0.6993 0.1838 0.7633 0.6151 0.6694 0.6310 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019086202 -1067.937852772285 -1.24412 -0.21182 -1.45594 0.35280 -0.05824 0.29456 -0.44986 -0.20410 -0.65397 1.62302 4.12539 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:1.8586,-3.2302,-.2422;-1.0875,-3.2898,1.1643;2.6206,-1.6391,.1342;-2.1639,2.2099,1.3241;-2.0594,1.2674,1.0903;-.3364,-.1654,-1.8278;-.718,-.1995,-.9159;-1.3327,2.4096,1.7922;-.926,.4496,-2.3223;-1.8311,-3.0849,.548;-2.5803,-3.6079,.8499;2.926,-.7687,.4547;2.6742,-.1428,-.2529;1.1866,3.387,-.1771;1.5056,2.584,-.6393;.2786,3.5097,-.5122;-1.5195,3.446,-.9622;-1.8258,3.0031,-.129;-1.9766,4.2927,-.9878;.868,-.2439,2.1909;1.6259,-.4116,1.5874;.8314,.728,2.3045;.372,-3.4376,2.0714;.979,-3.444,1.3012;.4524,-2.5405,2.416;-1.9377,1.6916,-3.0104;-1.8309,2.3686,-2.3074;-2.8338,1.3636,-2.8848;.504,2.4813,2.2449;.8626,3.0683,2.9176;.8222,2.8369,1.3758;-.2922,-2.9812,-1.8255;-.3234,-2.0168,-1.9728;-.9358,-3.1235,-1.1081;1.9814,1.0505,-1.3985;2.4382,1.1489,-2.24;1.1204,.6037,-1.6104;-1.3525,-.3601,.6521;-1.6927,-1.2767,.6736;1.11,-3.1594,-.8878;-.5389,-.3742,1.2149;2.3858,-3.9828,-.5282; 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 1299.6558360509 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 2.995e-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 0.027 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:1.8586,-3.2302,-.2422;-1.0875,-3.2898,1.1643;2.6206,-1.6391,.1342;-2.1639,2.2099,1.3241;-2.0594,1.2674,1.0903;-.3364,-.1654,-1.8278;-.718,-.1995,-.9159;-1.3327,2.4096,1.7922;-.926,.4496,-2.3223;-1.8311,-3.0849,.548;-2.5803,-3.6079,.8499;2.926,-.7687,.4547;2.6742,-.1428,-.2529;1.1866,3.387,-.1771;1.5056,2.584,-.6393;.2786,3.5097,-.5122;-1.5195,3.446,-.9622;-1.8258,3.0031,-.129;-1.9766,4.2927,-.9878;.868,-.2439,2.1909;1.6259,-.4116,1.5874;.8314,.728,2.3045;.372,-3.4376,2.0714;.979,-3.444,1.3012;.4524,-2.5405,2.416;-1.9377,1.6916,-3.0104;-1.8309,2.3686,-2.3074;-2.8338,1.3636,-2.8848;.504,2.4813,2.2449;.8626,3.0683,2.9176;.8222,2.8369,1.3758;-.2922,-2.9812,-1.8255;-.3234,-2.0168,-1.9728;-.9358,-3.1235,-1.1081;1.9814,1.0505,-1.3985;2.4382,1.1489,-2.24;1.1204,.6037,-1.6104;-1.3525,-.3601,.6521;-1.6927,-1.2767,.6736;1.11,-3.1594,-.8878;-.5389,-.3742,1.2149;2.3858,-3.9828,-.5282; 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 2985 GEPOL Volume 1595.9806 GEPOL Surface-area 1221.0743 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05811329 1299.65583605 -2367.71394934 -4064.74670078 1697.03275144 -0.08715425 -2129.33796143 1061.27984814 2.00638688 69.999960328721 69.999960328721 139.999920657442 -70.151773860344 -6.268893634576 -76.420667494920 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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0.1766 0.1671 0.1166 0.1630 0.7627 0.1138 0.1315 0.6850 0.1685 0.1333 0.6775 0.6937 0.1823 0.1378 0.1244 0.6215 0.7631 0.1406 0.6591 0.6751 0.1755 0.1342 0.6734 0.7534 0.6658 0.7748 0.7651 0.6237 0.6914 0.6995 0.1806 0.7635 0.6158 0.6724 0.6332 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019037750 -1067.938024410748 -1.23327 -0.22003 -1.45329 0.36360 -0.03241 0.33119 -0.46794 -0.20881 -0.67675 1.63699 4.16090 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:1.854,-3.2315,-.2459;-1.0905,-3.2942,1.1603;2.6168,-1.6407,.139;-2.1619,2.2072,1.3244;-2.0559,1.2645,1.0915;-.3327,-.1635,-1.8227;-.7138,-.1992,-.9109;-1.3304,2.4104,1.7904;-.9232,.4492,-2.3191;-1.8335,-3.0838,.5458;-2.5868,-3.5995,.8498;2.9255,-.7717,.4588;2.6744,-.1426,-.2455;1.1846,3.3941,-.1834;1.5066,2.5901,-.6417;.2763,3.514,-.5183;-1.5243,3.4441,-.9638;-1.8279,2.9998,-.1306;-1.9848,4.2888,-.9899;.87,-.2407,2.1971;1.6277,-.4128,1.5947;.8351,.7317,2.3041;.3716,-3.4505,2.0663;.9777,-3.4481,1.2953;.4546,-2.5589,2.4252;-1.9361,1.6875,-3.0099;-1.8316,2.3652,-2.3071;-2.8315,1.3566,-2.8879;.5072,2.4884,2.2394;.8623,3.0777,2.9119;.8232,2.8447,1.3697;-.2966,-2.9759,-1.8299;-.324,-2.0104,-1.9728;-.9403,-3.1204,-1.1132;1.9839,1.0532,-1.3946;2.4415,1.1486,-2.236;1.1225,.6061,-1.6058;-1.3479,-.363,.6588;-1.6887,-1.2795,.6772;1.1057,-3.1591,-.8917;-.5347,-.3761,1.2223;2.3846,-3.9802,-.536; 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 1299.3972659229 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 2.997e-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 0.013 sec Total time needed 0.028 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:1.854,-3.2315,-.2459;-1.0905,-3.2942,1.1603;2.6168,-1.6407,.139;-2.1619,2.2072,1.3244;-2.0559,1.2645,1.0915;-.3327,-.1635,-1.8227;-.7138,-.1992,-.9109;-1.3304,2.4104,1.7904;-.9232,.4492,-2.3191;-1.8335,-3.0838,.5458;-2.5868,-3.5995,.8498;2.9255,-.7717,.4588;2.6744,-.1426,-.2455;1.1846,3.3941,-.1834;1.5066,2.5901,-.6417;.2763,3.514,-.5183;-1.5243,3.4441,-.9638;-1.8279,2.9998,-.1306;-1.9848,4.2888,-.9899;.87,-.2407,2.1971;1.6277,-.4128,1.5947;.8351,.7317,2.3041;.3716,-3.4505,2.0663;.9777,-3.4481,1.2953;.4546,-2.5589,2.4252;-1.9361,1.6875,-3.0099;-1.8316,2.3652,-2.3071;-2.8315,1.3566,-2.8879;.5072,2.4884,2.2394;.8623,3.0777,2.9119;.8232,2.8447,1.3697;-.2966,-2.9759,-1.8299;-.324,-2.0104,-1.9728;-.9403,-3.1204,-1.1132;1.9839,1.0532,-1.3946;2.4415,1.1486,-2.236;1.1225,.6061,-1.6058;-1.3479,-.363,.6588;-1.6887,-1.2795,.6772;1.1057,-3.1591,-.8917;-.5347,-.3761,1.2223;2.3846,-3.9802,-.536; 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 2984 GEPOL Volume 1596.3604 GEPOL Surface-area 1221.8012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05803093 1299.39726592 -2367.45529686 -4064.22538874 1696.77009189 -0.08712763 -2129.32470836 1061.26667743 2.00639929 69.999965556770 69.999965556770 139.999931113540 -70.150967970499 -6.268795249751 -76.419763220250 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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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 8.8983 0.5344 0.5460 8.9338 0.5404 8.9431 0.5347 0.5482 0.5379 8.9004 0.5307 8.9515 0.5475 8.9456 0.5425 0.5489 8.8978 0.5307 0.5307 8.9522 0.5514 0.5416 8.9150 0.5383 0.5467 8.9124 0.5357 0.5412 8.9030 0.5334 0.5339 8.9334 0.5442 0.5461 8.8995 0.5316 0.5243 8.9363 0.5357 0.5320 0.5388 0.5301 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 -0.8983 0.4656 0.4540 -0.9338 0.4596 -0.9431 0.4653 0.4518 0.4621 -0.9004 0.4693 -0.9515 0.4525 -0.9456 0.4575 0.4511 -0.8978 0.4693 0.4693 -0.9522 0.4486 0.4584 -0.9150 0.4617 0.4533 -0.9124 0.4643 0.4588 -0.9030 0.4666 0.4661 -0.9334 0.4558 0.4539 -0.8995 0.4684 0.4757 -0.9363 0.4643 0.4680 0.4612 0.4699 1.6888 0.8074 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0.1670 0.1167 0.1633 0.7626 0.1134 0.1321 0.6853 0.1682 0.1330 0.6774 0.6939 0.1824 0.1378 0.1242 0.6217 0.7631 0.1409 0.6596 0.6761 0.1761 0.1336 0.6730 0.7549 0.6655 0.7747 0.7652 0.6237 0.6907 0.6998 0.1806 0.7636 0.6157 0.6718 0.6328 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.019027951 -1067.938066124946 -1.23425 -0.21975 -1.45399 0.36477 -0.03727 0.32750 -0.46232 -0.21127 -0.67359 1.63557 4.15728 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:1.8532,-3.2354,-.2482;-1.0956,-3.2996,1.154;2.622,-1.6431,.144;-2.1658,2.2069,1.33;-2.0599,1.2647,1.0967;-.3303,-.1613,-1.8212;-.7102,-.1984,-.9099;-1.3342,2.4118,1.7944;-.9214,.4495,-2.3195;-1.8399,-3.0834,.5442;-2.5939,-3.5976,.848;2.9294,-.7736,.4612;2.679,-.143,-.2412;1.1864,3.4011,-.1865;1.5104,2.598,-.6438;.2779,3.5209,-.5202;-1.5265,3.4415,-.9652;-1.8304,2.9994,-.132;-1.9862,4.2865,-.9953;.8733,-.2443,2.1997;1.6305,-.414,1.5961;.8379,.7273,2.307;.374,-3.4498,2.0691;.9773,-3.4498,1.2966;.4574,-2.5592,2.4282;-1.9389,1.6829,-3.0103;-1.8332,2.361,-2.308;-2.8339,1.3504,-2.8918;.5088,2.4931,2.2367;.862,3.082,2.9104;.8242,2.8499,1.3673;-.3014,-2.9723,-1.8345;-.3266,-2.0069,-1.9775;-.9445,-3.1178,-1.1179;1.9869,1.0541,-1.3942;2.4447,1.1465,-2.2359;1.1242,.6084,-1.6042;-1.3467,-.3656,.6654;-1.6908,-1.2806,.6809;1.1065,-3.1601,-.8945;-.5335,-.3792,1.2284;2.3865,-3.981,-.5414; 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 1298.4260328279 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 3.014e-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 0.013 sec Total time needed 0.027 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:1.8532,-3.2354,-.2482;-1.0956,-3.2996,1.154;2.622,-1.6431,.144;-2.1658,2.2069,1.33;-2.0599,1.2647,1.0967;-.3303,-.1613,-1.8212;-.7102,-.1984,-.9099;-1.3342,2.4118,1.7944;-.9214,.4495,-2.3195;-1.8399,-3.0834,.5442;-2.5939,-3.5976,.848;2.9294,-.7736,.4612;2.679,-.143,-.2412;1.1864,3.4011,-.1865;1.5104,2.598,-.6438;.2779,3.5209,-.5202;-1.5265,3.4415,-.9652;-1.8304,2.9994,-.132;-1.9862,4.2865,-.9953;.8733,-.2443,2.1997;1.6305,-.414,1.5961;.8379,.7273,2.307;.374,-3.4498,2.0691;.9773,-3.4498,1.2966;.4574,-2.5592,2.4282;-1.9389,1.6829,-3.0103;-1.8332,2.361,-2.308;-2.8339,1.3504,-2.8918;.5088,2.4931,2.2367;.862,3.082,2.9104;.8242,2.8499,1.3673;-.3014,-2.9723,-1.8345;-.3266,-2.0069,-1.9775;-.9445,-3.1178,-1.1179;1.9869,1.0541,-1.3942;2.4447,1.1465,-2.2359;1.1242,.6084,-1.6042;-1.3467,-.3656,.6654;-1.6908,-1.2806,.6809;1.1065,-3.1601,-.8945;-.5335,-.3792,1.2284;2.3865,-3.981,-.5414; 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 2985 GEPOL Volume 1597.5403 GEPOL Surface-area 1223.2927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05771077 1298.42603283 -2366.48374360 -4062.30754739 1695.82380379 -0.08698338 -2129.33316614 1061.27545537 2.00639066 69.999962436433 69.999962436433 139.999924872866 -70.151845810483 -6.268264517843 -76.420110328326 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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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 8.8981 0.5346 0.5460 8.9338 0.5407 8.9428 0.5350 0.5484 0.5376 8.8997 0.5304 8.9510 0.5474 8.9452 0.5425 0.5488 8.8975 0.5309 0.5305 8.9515 0.5512 0.5419 8.9157 0.5384 0.5468 8.9126 0.5355 0.5410 8.9031 0.5336 0.5342 8.9336 0.5441 0.5463 8.8997 0.5319 0.5244 8.9366 0.5358 0.5323 0.5389 0.5301 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 -0.8981 0.4654 0.4540 -0.9338 0.4593 -0.9428 0.4650 0.4516 0.4624 -0.8997 0.4696 -0.9510 0.4526 -0.9452 0.4575 0.4512 -0.8975 0.4691 0.4695 -0.9515 0.4488 0.4581 -0.9157 0.4616 0.4532 -0.9126 0.4645 0.4590 -0.9031 0.4664 0.4658 -0.9336 0.4559 0.4537 -0.8997 0.4681 0.4756 -0.9366 0.4642 0.4677 0.4611 0.4699 1.6887 0.8077 0.8160 1.6164 0.8100 1.6468 0.8082 0.8168 0.8148 1.6822 0.7654 1.5885 0.8194 1.6001 0.8148 0.8186 1.6908 0.8065 0.7643 1.5991 0.8292 0.8125 1.6299 0.8101 0.7944 1.6329 0.8079 0.7738 1.6770 0.7675 0.8103 1.6154 0.8148 0.8144 1.6912 0.7655 0.7980 1.6503 0.8085 0.8083 0.8147 0.7640 1.6887 0.8077 0.8160 1.6164 0.8100 1.6468 0.8082 0.8168 0.8148 1.6822 0.7654 1.5885 0.8194 1.6001 0.8148 0.8186 1.6908 0.8065 0.7643 1.5991 0.8292 0.8125 1.6299 0.8101 0.7944 1.6329 0.8079 0.7738 1.6770 0.7675 0.8103 1.6154 0.8148 0.8144 1.6912 0.7655 0.7980 1.6503 0.8085 0.8083 0.8147 0.7640 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1241 0.1365 0.6260 0.7622 0.6396 0.1644 0.6910 0.6912 0.7006 0.1794 0.1204 0.6354 0.6498 0.1247 0.1763 0.1663 0.1163 0.1635 0.7624 0.1126 0.1320 0.6856 0.1680 0.1327 0.6781 0.6944 0.1819 0.1373 0.1235 0.6231 0.7629 0.1408 0.6596 0.6776 0.1756 0.1324 0.6736 0.7550 0.6653 0.7745 0.7654 0.6245 0.6906 0.7006 0.1795 0.7638 0.6160 0.6720 0.6332 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018990747 -1067.938098038743 -1.23114 -0.22188 -1.45302 0.36463 -0.03519 0.32944 -0.47744 -0.21711 -0.69454 1.64384 4.17830 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:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1965,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8453;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5103,2.6113,-.65;.2722,3.5289,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3536,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3548;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.11,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; 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 1297.6761885508 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 3.020e-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 0.027 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:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1965,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8453;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5103,2.6113,-.65;.2722,3.5289,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3536,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3548;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.11,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; 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 2988 GEPOL Volume 1598.8473 GEPOL Surface-area 1224.8313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05743235 1297.67618855 -2365.73362090 -4060.81575282 1695.08213191 -0.08724041 -2129.32654213 1061.26910977 2.00639642 69.999974339932 69.999974339932 139.999948679865 -70.151217156946 -6.267979250642 -76.419196407588 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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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 8.8979 0.5349 0.5459 8.9341 0.5408 8.9426 0.5350 0.5486 0.5374 8.8990 0.5302 8.9505 0.5476 8.9448 0.5425 0.5488 8.8974 0.5311 0.5304 8.9512 0.5511 0.5428 8.9150 0.5382 0.5467 8.9127 0.5353 0.5409 8.9032 0.5338 0.5345 8.9339 0.5439 0.5465 8.8998 0.5320 0.5244 8.9374 0.5358 0.5324 0.5388 0.5300 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 -0.8979 0.4651 0.4541 -0.9341 0.4592 -0.9426 0.4650 0.4514 0.4626 -0.8990 0.4698 -0.9505 0.4524 -0.9448 0.4575 0.4512 -0.8974 0.4689 0.4696 -0.9512 0.4489 0.4572 -0.9150 0.4618 0.4533 -0.9127 0.4647 0.4591 -0.9032 0.4662 0.4655 -0.9339 0.4561 0.4535 -0.8998 0.4680 0.4756 -0.9374 0.4642 0.4676 0.4612 0.4700 1.6890 0.8079 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0.1661 0.1164 0.1644 0.7622 0.1112 0.1331 0.6865 0.1676 0.1320 0.6781 0.6951 0.1818 0.1372 0.1227 0.6235 0.7629 0.1411 0.6600 0.6799 0.1761 0.1308 0.6733 0.7574 0.6647 0.7743 0.7656 0.6250 0.6891 0.7019 0.1793 0.7640 0.6162 0.6709 0.6328 0 2 0 23 0 39 0 41 1 9 1 22 2 11 3 4 3 7 3 17 4 37 5 6 5 8 5 32 5 36 6 37 7 28 8 25 9 10 9 33 9 38 11 12 11 20 12 34 13 14 13 15 13 30 14 34 15 16 16 17 16 18 16 26 19 20 19 21 19 40 21 28 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 37 38 37 40 -0.018965361 -1067.938115944664 -1.24342 -0.22124 -1.46466 0.36751 -0.04469 0.32282 -0.47510 -0.22278 -0.69788 1.65423 4.20472 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:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1965,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8453;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5103,2.6113,-.65;.2722,3.5289,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3536,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3548;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.11,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; 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 1297.6761885508 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 3.020e-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 0.013 sec Total time needed 0.027 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:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1965,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8453;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5103,2.6113,-.65;.2722,3.5289,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3536,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3548;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.11,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; 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 2988 GEPOL Volume 1598.8473 GEPOL Surface-area 1224.8313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05738015 1297.67618855 -2365.73356870 -4060.81288127 1695.07931257 -0.08723828 -2129.32309052 1061.26571037 2.00639959 69.999974339283 69.999974339283 139.999948678566 -70.151120206621 -6.267975962044 -76.419096168665 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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