Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6244,-.7712,-1.0699;2.8748,-.2965,-.5975;1.4579,-.2742,-2.3896;1.672,-2.1767,-1.1422;.5452,-.3927,-.2012;-.1386,-3.0648,-1.7233;-2.8836,.605,2.1173;-1.1734,2.0175,-3.1991;-.5411,1.4815,-3.6893;-2.5799,-2.2802,1.51;-2.7976,-2.2122,.4908;-.6115,2.6039,-2.6502;-2.8478,-1.4035,1.9829;-.915,-3.2019,-2.2822;-.8457,-2.4921,-2.9313;-3.0087,-.1167,2.7733;-2.1752,-.1138,3.2844;1.5152,1.382,3.203;2.1419,.6899,2.9058;1.1763,1.766,2.3733;.5503,3.4576,-1.5999;.5619,4.4177,-1.6678;1.383,3.1407,-2.0251;-3.0561,-2.1248,-.9462;-2.337,-2.6317,-1.3866;-2.8191,-1.1951,-1.1588;3.1084,-.7085,2.3048;3.1202,-.5445,1.3532;2.4492,-1.4026,2.4106;-1.9439,.3122,-1.2684;-1.7301,.9111,-2.0259;-1.0752,-.0223,-.9646;-.0815,-2.1105,1.8381;-.1085,-1.5261,2.6289;.1876,-1.5124,1.1051;-2.3906,1.7782,.9229;-2.9725,2.5232,.7423;-2.3292,1.2697,.0762;2.6967,2.3415,-2.773;2.3465,1.4398,-2.7714;3.3917,2.3219,-2.1068;.3696,2.1549,.7935;.5037,2.7117,-.0026;-.599,2.1268,.9206;-.4328,-.3141,3.8769;-.2497,-.6321,4.7662;.6023,.521,.1608;.2638,.3649,3.6807;-1.5491,-2.2988,1.6056; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2132.4390662291 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 1.719e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.081 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6244,-.7712,-1.0699;2.8748,-.2965,-.5975;1.4579,-.2742,-2.3896;1.672,-2.1767,-1.1422;.5452,-.3927,-.2012;-.1386,-3.0648,-1.7233;-2.8836,.605,2.1173;-1.1734,2.0175,-3.1991;-.5411,1.4815,-3.6893;-2.5799,-2.2802,1.51;-2.7976,-2.2122,.4908;-.6115,2.6039,-2.6502;-2.8478,-1.4035,1.9829;-.915,-3.2019,-2.2822;-.8457,-2.4921,-2.9313;-3.0087,-.1167,2.7733;-2.1752,-.1138,3.2844;1.5152,1.382,3.203;2.1419,.6899,2.9058;1.1763,1.766,2.3733;.5503,3.4576,-1.5999;.5619,4.4177,-1.6678;1.383,3.1407,-2.0251;-3.0561,-2.1248,-.9462;-2.337,-2.6317,-1.3866;-2.8191,-1.1951,-1.1588;3.1084,-.7085,2.3048;3.1202,-.5445,1.3532;2.4492,-1.4026,2.4106;-1.9439,.3122,-1.2684;-1.7301,.9111,-2.0259;-1.0752,-.0223,-.9646;-.0815,-2.1105,1.8381;-.1085,-1.5261,2.6289;.1876,-1.5124,1.1051;-2.3906,1.7782,.9229;-2.9725,2.5232,.7423;-2.3292,1.2697,.0762;2.6967,2.3415,-2.773;2.3465,1.4398,-2.7714;3.3917,2.3219,-2.1068;.3696,2.1549,.7935;.5037,2.7117,-.0026;-.599,2.1268,.9206;-.4328,-.3141,3.8769;-.2497,-.6321,4.7662;.6023,.521,.1608;.2638,.3649,3.6807;-1.5491,-2.2988,1.6056; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3408 GEPOL Volume 2035.6199 GEPOL Surface-area 1482.4713 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2682557] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36488513 2132.43906623 -3600.80395136 -6282.83246131 2682.02850995 -0.11081949 -2927.45671682 1459.09183169 2.00635536 91.000164586620 91.000164586620 182.000329173240 -94.318513862427 -8.224362418509 -102.542876280936 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 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4.8196 5.1933 5.5178 5.9703 6.2179 6.2836 6.5511 6.8834 7.2240 7.3910 7.8231 8.0334 8.2370 8.5883 8.6883 8.9185 8.9865 9.0761 9.1876 9.4973 9.5403 9.6188 9.7853 9.9276 10.0131 10.0934 10.4984 11.9452 12.9228 13.9558 14.5929 15.4224 20.4276 21.0314 21.9925 22.2570 22.6758 22.9188 22.9955 23.3099 23.3860 23.6583 23.7385 23.9611 24.1808 24.4513 24.4995 24.6348 24.7976 25.0771 25.3318 25.5633 25.8179 25.9192 26.2285 26.3660 26.3775 26.7254 26.8564 26.9449 27.0749 27.1850 27.4216 27.6906 27.8323 28.0311 28.2841 28.4814 28.8735 29.1521 29.4449 29.5175 29.9504 30.1257 30.3010 30.3731 30.5065 30.6849 30.9627 31.0776 31.2158 31.4546 31.6474 31.7491 31.8202 31.9379 32.2835 32.3544 32.5820 32.6835 32.7316 32.8748 33.0444 33.3826 33.4779 33.6536 33.8687 33.9016 34.1658 34.3984 34.8024 34.9857 35.3010 35.5038 35.6982 36.1496 36.1956 36.5811 36.9538 37.1379 37.3641 37.5602 38.0114 38.3701 38.4788 38.5295 39.1198 39.2949 40.6631 40.9856 41.6876 41.9245 42.2717 42.9072 44.9609 46.1284 46.4286 46.8282 47.0790 47.3451 47.5124 47.5979 47.7397 47.9196 47.9450 48.0445 48.0551 48.1246 48.1403 48.2143 48.2394 48.2879 48.3494 48.3687 48.3905 48.4169 48.4637 48.5049 48.5399 48.5619 48.5794 48.6072 48.6657 48.7075 48.8754 48.9014 48.9571 48.9877 49.0097 49.0772 49.2534 49.3161 49.4857 49.6184 49.8023 49.8700 50.2240 50.4589 50.5982 51.0013 51.3720 51.7929 51.9664 52.2092 52.6565 52.9355 52.9937 53.3137 53.4809 53.6676 54.0976 54.3108 54.3902 54.5924 54.7638 55.0082 55.5284 56.0413 56.6355 57.6690 63.8509 65.4399 66.2502 66.8717 67.0814 67.3050 67.8601 68.6330 69.2096 69.4185 69.6470 69.9605 70.0844 70.5639 70.7756 71.1121 71.2004 72.0373 72.8091 73.0163 73.2904 73.7812 74.2226 74.4585 74.5385 74.9086 74.9762 75.0667 75.2109 75.4858 75.6518 76.0079 76.2594 78.3826 78.8979 85.5386 87.8387 89.0634 89.4040 270.7273 687.9642 688.5906 689.5022 689.6303 691.6541 692.3192 693.5373 694.0313 695.3540 695.8108 696.0250 696.4085 697.0674 697.9769 698.7001 890.8113 891.0595 899.1796 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.701496 -0.422772 -0.419401 -0.413545 -0.801665 0.471196 0.469004 -0.906705 0.459890 -0.914069 0.502835 0.464112 0.496018 -0.884217 0.468456 -0.933937 0.464663 -0.943984 0.452426 0.460207 -0.893291 0.473932 0.475975 -0.933984 0.466198 0.470967 -0.895032 0.470478 0.458136 -0.937561 0.469293 0.474385 -0.945929 0.466087 0.484497 -0.895677 0.472156 0.477107 -0.889194 0.475181 0.469759 -0.931775 0.471192 0.462168 -0.901072 0.469021 0.482024 0.468822 0.496131 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2985 9.4228 9.4194 9.4135 8.8017 0.5288 0.5310 8.9067 0.5401 8.9141 0.4972 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0.8654 0.8693 0.8974 0.9069 0.1249 0.1338 0.6191 0.7236 0.6607 0.1432 0.7701 0.6703 0.1705 0.5153 0.5424 0.5373 0.2578 0.1368 0.2393 0.7637 0.1439 0.6856 0.1170 0.6797 0.6925 0.1864 0.1404 0.1151 0.7587 0.6308 0.1381 0.1616 0.6630 0.6644 0.1339 0.7105 0.7604 0.6362 0.6559 0.1629 0.6580 0.6424 0.2428 0.1454 0.7604 0.6255 0.1314 0.7050 0.7642 0.6594 0.6730 0.1538 0.7631 0.6196 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024439213 -1468.211606165394 -17.63254 16.83537 -0.79717 11.80612 -8.30783 3.49829 11.98179 -12.10717 -0.12538 3.59015 9.12544 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6247,-.7702,-1.0677;2.8747,-.2991,-.592;1.4618,-.2707,-2.3872;1.67,-2.1752,-1.1436;.5439,-.3919,-.2011;-.1282,-3.047,-1.7347;-2.884,.605,2.1161;-1.1735,2.0181,-3.1985;-.5416,1.4851,-3.6923;-2.5795,-2.2806,1.5099;-2.7957,-2.2073,.4908;-.6113,2.603,-2.6486;-2.849,-1.4064,1.9866;-.9103,-3.2056,-2.2778;-.8612,-2.5099,-2.9433;-3.0085,-.1166,2.7726;-2.1753,-.1128,3.2842;1.5162,1.3813,3.2026;2.1419,.6891,2.9056;1.1762,1.7647,2.3733;.5534,3.4571,-1.599;.5665,4.4174,-1.6664;1.3836,3.1397,-2.0284;-3.055,-2.1281,-.9463;-2.3337,-2.6337,-1.3844;-2.8198,-1.198,-1.1595;3.1099,-.7111,2.3056;3.1201,-.5435,1.3542;2.451,-1.4057,2.4088;-1.9461,.3117,-1.2678;-1.733,.9113,-2.0251;-1.0769,-.0219,-.9652;-.0811,-2.1099,1.8404;-.1065,-1.5229,2.6298;.1875,-1.5137,1.1054;-2.3939,1.7802,.9229;-2.9755,2.5256,.7425;-2.33,1.2735,.0754;2.7001,2.3423,-2.7743;2.3451,1.4426,-2.7784;3.392,2.316,-2.1048;.3673,2.1554,.7953;.5021,2.7114,-.0016;-.6017,2.1266,.9206;-.433,-.3134,3.8798;-.2501,-.6305,4.7696;.602,.5217,.1604;.264,.3652,3.6826;-1.5491,-2.2988,1.6074; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2132.1180162396 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 1.713e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.066 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6247,-.7702,-1.0677;2.8747,-.2991,-.592;1.4618,-.2707,-2.3872;1.67,-2.1752,-1.1436;.5439,-.3919,-.2011;-.1282,-3.047,-1.7347;-2.884,.605,2.1161;-1.1735,2.0181,-3.1985;-.5416,1.4851,-3.6923;-2.5795,-2.2806,1.5099;-2.7957,-2.2073,.4908;-.6113,2.603,-2.6486;-2.849,-1.4064,1.9866;-.9103,-3.2056,-2.2778;-.8612,-2.5099,-2.9433;-3.0085,-.1166,2.7726;-2.1753,-.1128,3.2842;1.5162,1.3813,3.2026;2.1419,.6891,2.9056;1.1762,1.7647,2.3733;.5534,3.4571,-1.599;.5665,4.4174,-1.6664;1.3836,3.1397,-2.0284;-3.055,-2.1281,-.9463;-2.3337,-2.6337,-1.3844;-2.8198,-1.198,-1.1595;3.1099,-.7111,2.3056;3.1201,-.5435,1.3542;2.451,-1.4057,2.4088;-1.9461,.3117,-1.2678;-1.733,.9113,-2.0251;-1.0769,-.0219,-.9652;-.0811,-2.1099,1.8404;-.1065,-1.5229,2.6298;.1875,-1.5137,1.1054;-2.3939,1.7802,.9229;-2.9755,2.5256,.7425;-2.33,1.2735,.0754;2.7001,2.3423,-2.7743;2.3451,1.4426,-2.7784;3.392,2.316,-2.1048;.3673,2.1554,.7953;.5021,2.7114,-.0016;-.6017,2.1266,.9206;-.433,-.3134,3.8798;-.2501,-.6305,4.7696;.602,.5217,.1604;.264,.3652,3.6826;-1.5491,-2.2988,1.6074; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3413 GEPOL Volume 2035.6942 GEPOL Surface-area 1482.8631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2683698] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36502298 2132.11801624 -3600.48303922 -6282.19364425 2681.71060503 -0.11088313 -2927.45772884 1459.09270586 2.00635485 91.000180650123 91.000180650123 182.000361300245 -94.318563529983 -8.224314319094 -102.542877849077 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 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0.0000 -0.0000 -0.0000 0.8661 0.8695 0.8958 0.9072 0.1247 0.1335 0.6193 0.7217 0.6607 0.1432 0.7701 0.6706 0.1700 0.5152 0.5426 0.5375 0.2579 0.1365 0.2391 0.7642 0.1439 0.6857 0.1169 0.6800 0.6925 0.1862 0.1402 0.1151 0.7587 0.6309 0.1382 0.1617 0.6631 0.6646 0.1337 0.7102 0.7605 0.6366 0.6562 0.1629 0.6580 0.6426 0.2426 0.1455 0.7604 0.6256 0.1314 0.7051 0.7641 0.6594 0.6731 0.1536 0.7630 0.6197 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024425821 -1468.211700276935 -17.65157 16.83552 -0.81606 11.80747 -8.29871 3.50876 11.93220 -12.09328 -0.16108 3.60601 9.16575 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6237,-.7663,-1.0636;2.8724,-.3005,-.5827;1.4645,-.2605,-2.382;1.6667,-2.1707,-1.1478;.5404,-.3909,-.1993;-.1112,-3.0162,-1.7607;-2.8858,.6096,2.1182;-1.1733,2.0207,-3.1977;-.5425,1.4926,-3.6982;-2.5771,-2.28,1.5144;-2.7959,-2.2256,.4945;-.6099,2.6032,-2.6472;-2.844,-1.397,1.9755;-.9046,-3.2124,-2.2757;-.8921,-2.5416,-2.9694;-3.0092,-.115,2.7719;-2.1767,-.1116,3.2848;1.5181,1.3801,3.2014;2.1422,.687,2.9062;1.1763,1.7615,2.3721;.5608,3.4559,-1.5971;.5786,4.4162,-1.6636;1.3911,3.1367,-2.025;-3.0505,-2.1345,-.9441;-2.3256,-2.6371,-1.3794;-2.8195,-1.2034,-1.1572;3.1141,-.7163,2.3059;3.1214,-.5457,1.3544;2.4563,-1.4122,2.4068;-1.9502,.3107,-1.268;-1.7354,.9091,-2.0254;-1.0818,-.0246,-.9663;-.0784,-2.1089,1.8467;-.1059,-1.5213,2.636;.1893,-1.512,1.112;-2.4012,1.7851,.9215;-2.9829,2.5306,.7403;-2.3382,1.276,.0757;2.7055,2.3425,-2.7799;2.345,1.4451,-2.7907;3.3936,2.3073,-2.1065;.3612,2.1573,.7988;.4978,2.7118,.001;-.6083,2.1291,.9219;-.4331,-.3108,3.8862;-.2512,-.6258,4.7774;.5987,.5228,.1608;.2644,.3667,3.6876;-1.5471,-2.2975,1.6099; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2131.3735810705 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 1.703e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.075 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6237,-.7663,-1.0636;2.8724,-.3005,-.5827;1.4645,-.2605,-2.382;1.6667,-2.1707,-1.1478;.5404,-.3909,-.1993;-.1112,-3.0162,-1.7607;-2.8858,.6096,2.1182;-1.1733,2.0207,-3.1977;-.5425,1.4926,-3.6982;-2.5771,-2.28,1.5144;-2.7959,-2.2256,.4945;-.6099,2.6032,-2.6472;-2.844,-1.397,1.9755;-.9046,-3.2124,-2.2757;-.8921,-2.5416,-2.9694;-3.0092,-.115,2.7719;-2.1767,-.1116,3.2848;1.5181,1.3801,3.2014;2.1422,.687,2.9062;1.1763,1.7615,2.3721;.5608,3.4559,-1.5971;.5786,4.4162,-1.6636;1.3911,3.1367,-2.025;-3.0505,-2.1345,-.9441;-2.3256,-2.6371,-1.3794;-2.8195,-1.2034,-1.1572;3.1141,-.7163,2.3059;3.1214,-.5457,1.3544;2.4563,-1.4122,2.4068;-1.9502,.3107,-1.268;-1.7354,.9091,-2.0254;-1.0818,-.0246,-.9663;-.0784,-2.1089,1.8467;-.1059,-1.5213,2.636;.1893,-1.512,1.112;-2.4012,1.7851,.9215;-2.9829,2.5306,.7403;-2.3382,1.276,.0757;2.7055,2.3425,-2.7799;2.345,1.4451,-2.7907;3.3936,2.3073,-2.1065;.3612,2.1573,.7988;.4978,2.7118,.001;-.6083,2.1291,.9219;-.4331,-.3108,3.8862;-.2512,-.6258,4.7774;.5987,.5228,.1608;.2644,.3667,3.6876;-1.5471,-2.2975,1.6099; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3408 GEPOL Volume 2036.2180 GEPOL Surface-area 1483.3264 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2684814] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.7s -1468.36513311 2131.37358107 -3599.73871418 -6280.73830904 2680.99959486 -0.11081146 -2927.45230013 1459.08716702 2.00635875 91.000173490414 91.000173490414 182.000346980829 -94.317750166822 -8.224084266062 -102.541834432884 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.701890 -0.420873 -0.419670 -0.413006 -0.801176 0.471793 0.469186 -0.906541 0.459981 -0.913728 0.503137 0.463841 0.496083 -0.886366 0.467540 -0.933584 0.464619 -0.943892 0.452207 0.460362 -0.893288 0.473772 0.475603 -0.933865 0.466083 0.470779 -0.895649 0.470343 0.457667 -0.937104 0.469104 0.474355 -0.945449 0.465755 0.484348 -0.895439 0.472383 0.476985 -0.888952 0.474685 0.469725 -0.931770 0.471060 0.462030 -0.900948 0.469047 0.482037 0.468803 0.496098 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2981 9.4209 9.4197 9.4130 8.8012 0.5282 0.5308 8.9065 0.5400 8.9137 0.4969 0.5362 0.5039 8.8864 0.5325 8.9336 0.5354 8.9439 0.5478 0.5396 8.8933 0.5262 0.5244 8.9339 0.5339 0.5292 8.8956 0.5297 0.5423 8.9371 0.5309 0.5256 8.9454 0.5342 0.5157 8.8954 0.5276 0.5230 8.8890 0.5253 0.5303 8.9318 0.5289 0.5380 8.9009 0.5310 0.5180 0.5312 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7019 -0.4209 -0.4197 -0.4130 -0.8012 0.4718 0.4692 -0.9065 0.4600 -0.9137 0.5031 0.4638 0.4961 -0.8864 0.4675 -0.9336 0.4646 -0.9439 0.4522 0.4604 -0.8933 0.4738 0.4756 -0.9339 0.4661 0.4708 -0.8956 0.4703 0.4577 -0.9371 0.4691 0.4744 -0.9454 0.4658 0.4843 -0.8954 0.4724 0.4770 -0.8890 0.4747 0.4697 -0.9318 0.4711 0.4620 -0.9009 0.4690 0.4820 0.4688 0.4961 3.6615 0.9875 0.9879 0.9913 1.8510 0.7867 0.8042 1.6438 0.7752 1.6625 0.7741 0.8086 0.7822 1.6652 0.7666 1.6343 0.8042 1.6053 0.8204 0.8085 1.7038 0.7609 0.7959 1.6397 0.8072 0.8006 1.6499 0.7922 0.7848 1.6587 0.8092 0.7942 1.6256 0.8094 0.7860 1.6997 0.7625 0.7941 1.6677 0.7867 0.7651 1.6568 0.8019 0.8078 1.6854 0.7645 0.7887 0.8087 0.7818 3.6615 0.9875 0.9879 0.9913 1.8510 0.7867 0.8042 1.6438 0.7752 1.6625 0.7741 0.8086 0.7822 1.6652 0.7666 1.6343 0.8042 1.6053 0.8204 0.8085 1.7038 0.7609 0.7959 1.6397 0.8072 0.8006 1.6499 0.7922 0.7848 1.6587 0.8092 0.7942 1.6256 0.8094 0.7860 1.6997 0.7625 0.7941 1.6677 0.7867 0.7651 1.6568 0.8019 0.8078 1.6854 0.7645 0.7887 0.8087 0.7818 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8673 0.8693 0.8928 0.9081 0.1241 0.1332 0.6197 0.7185 0.6607 0.1430 0.7702 0.6714 0.1691 0.5157 0.5421 0.5378 0.2574 0.1358 0.2393 0.7652 0.1443 0.6861 0.1165 0.6807 0.6923 0.1856 0.1397 0.1152 0.7589 0.6312 0.1382 0.1618 0.6627 0.6651 0.1334 0.7097 0.7609 0.6376 0.6567 0.1621 0.6583 0.6430 0.2424 0.1454 0.7602 0.6264 0.1313 0.7053 0.7642 0.6594 0.6733 0.1533 0.7630 0.6202 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024393383 -1468.211763269777 -17.66573 16.81860 -0.84713 11.76700 -8.26493 3.50207 11.84720 -12.06646 -0.21926 3.60973 9.17521 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6208,-.7617,-1.0619;2.8692,-.2993,-.5787;1.4619,-.2499,-2.3784;1.6631,-2.1661,-1.1534;.5372,-.3903,-.1967;-.1018,-2.9968,-1.7822;-2.8865,.6112,2.1157;-1.1724,2.0235,-3.1962;-.5433,1.4985,-3.7021;-2.5749,-2.2804,1.5163;-2.7908,-2.2205,.4965;-.6071,2.6041,-2.6462;-2.8443,-1.4003,1.9817;-.9025,-3.2191,-2.2781;-.9114,-2.5707,-2.9949;-3.0086,-.113,2.7699;-2.1771,-.1078,3.284;1.5194,1.379,3.2006;2.1426,.6851,2.9062;1.1756,1.759,2.3714;.568,3.4549,-1.5947;.5885,4.4153,-1.6601;1.3982,3.1351,-2.0222;-3.0455,-2.142,-.943;-2.317,-2.6429,-1.3742;-2.8189,-1.2107,-1.1594;3.1177,-.7203,2.3052;3.1229,-.5498,1.3537;2.4609,-1.4173,2.4063;-1.9546,.3091,-1.2692;-1.7368,.9066,-2.0261;-1.087,-.0237,-.963;-.0759,-2.1077,1.8527;-.1057,-1.5212,2.6426;.1909,-1.5092,1.1192;-2.4071,1.7891,.9188;-2.9896,2.534,.7377;-2.3462,1.2778,.0745;2.71,2.3418,-2.7843;2.3466,1.4457,-2.7971;3.3962,2.3023,-2.1093;.3561,2.1594,.8017;.4959,2.7123,.0033;-.6138,2.1329,.9223;-.4333,-.3085,3.8913;-.2526,-.6214,4.7835;.5945,.5235,.163;.2648,.3678,3.6918;-1.5457,-2.2982,1.6158; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2130.7754120679 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 1.700e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.051 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6208,-.7617,-1.0619;2.8692,-.2993,-.5787;1.4619,-.2499,-2.3784;1.6631,-2.1661,-1.1534;.5372,-.3903,-.1967;-.1018,-2.9968,-1.7822;-2.8865,.6112,2.1157;-1.1724,2.0235,-3.1962;-.5433,1.4985,-3.7021;-2.5749,-2.2804,1.5163;-2.7908,-2.2205,.4965;-.6071,2.6041,-2.6462;-2.8443,-1.4003,1.9817;-.9025,-3.2191,-2.2781;-.9114,-2.5707,-2.9949;-3.0086,-.113,2.7699;-2.1771,-.1078,3.284;1.5194,1.379,3.2006;2.1426,.6851,2.9062;1.1756,1.759,2.3714;.568,3.4549,-1.5947;.5885,4.4153,-1.6601;1.3982,3.1351,-2.0222;-3.0455,-2.142,-.943;-2.317,-2.6429,-1.3742;-2.8189,-1.2107,-1.1594;3.1177,-.7203,2.3052;3.1229,-.5498,1.3537;2.4609,-1.4173,2.4063;-1.9546,.3091,-1.2692;-1.7368,.9066,-2.0261;-1.087,-.0237,-.963;-.0759,-2.1077,1.8527;-.1057,-1.5212,2.6426;.1909,-1.5092,1.1192;-2.4071,1.7891,.9188;-2.9896,2.534,.7377;-2.3462,1.2778,.0745;2.71,2.3418,-2.7843;2.3466,1.4457,-2.7971;3.3962,2.3023,-2.1093;.3561,2.1594,.8017;.4959,2.7123,.0033;-.6138,2.1329,.9223;-.4333,-.3085,3.8913;-.2526,-.6214,4.7835;.5945,.5235,.163;.2648,.3678,3.6918;-1.5457,-2.2982,1.6158; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3409 GEPOL Volume 2036.6245 GEPOL Surface-area 1483.7574 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2685975] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36518150 2130.77541207 -3599.14059357 -6279.58778661 2680.44719304 -0.11069637 -2927.44903096 1459.08384946 2.00636107 91.000172924683 91.000172924683 182.000345849367 -94.317200855697 -8.223889327024 -102.541090182721 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 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47.0691 47.3703 47.5040 47.6064 47.7809 47.9180 47.9465 48.0436 48.0544 48.1227 48.1383 48.2086 48.2381 48.2908 48.3519 48.3746 48.3910 48.4180 48.4689 48.5077 48.5567 48.5780 48.5840 48.6116 48.6663 48.7077 48.8850 48.9032 48.9470 48.9800 49.0066 49.0862 49.2447 49.3083 49.4616 49.6039 49.7775 49.9209 50.3217 50.4935 50.6111 50.9726 51.3477 51.7400 51.9502 52.2297 52.7152 52.9386 52.9977 53.3234 53.4727 53.6927 54.0963 54.3469 54.4445 54.6594 54.7933 55.0351 55.5486 56.0006 56.6529 57.6786 63.8778 65.6988 66.2892 66.9127 67.1407 67.2636 67.8296 68.6003 69.1864 69.3652 69.6450 69.9428 70.0575 70.5429 70.7185 71.0823 71.1877 72.0398 72.8807 73.0795 73.3407 73.7476 74.1700 74.3938 74.4715 74.8702 74.9528 75.0055 75.1649 75.4151 75.6160 75.9132 76.1778 78.3507 78.8636 85.5605 87.8483 89.1237 89.4329 270.7455 687.9293 688.6290 689.4927 689.8226 691.6848 692.3091 693.5347 694.0134 695.3240 695.7634 695.9990 696.3786 697.0155 697.9477 698.6693 890.7792 891.0172 899.1554 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.702196 -0.420102 -0.419883 -0.412966 -0.800678 0.472283 0.469195 -0.906434 0.459972 -0.913499 0.503117 0.463661 0.496322 -0.887681 0.467479 -0.933552 0.464605 -0.943689 0.452031 0.460400 -0.893224 0.473690 0.475427 -0.933680 0.466123 0.470669 -0.895936 0.470292 0.457520 -0.936864 0.468929 0.474188 -0.945310 0.465686 0.484191 -0.895156 0.472486 0.476841 -0.889038 0.474547 0.469655 -0.931878 0.471081 0.462036 -0.900944 0.469036 0.482037 0.468751 0.496068 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2978 9.4201 9.4199 9.4130 8.8007 0.5277 0.5308 8.9064 0.5400 8.9135 0.4969 0.5363 0.5037 8.8877 0.5325 8.9336 0.5354 8.9437 0.5480 0.5396 8.8932 0.5263 0.5246 8.9337 0.5339 0.5293 8.8959 0.5297 0.5425 8.9369 0.5311 0.5258 8.9453 0.5343 0.5158 8.8952 0.5275 0.5232 8.8890 0.5255 0.5303 8.9319 0.5289 0.5380 8.9009 0.5310 0.5180 0.5312 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7022 -0.4201 -0.4199 -0.4130 -0.8007 0.4723 0.4692 -0.9064 0.4600 -0.9135 0.5031 0.4637 0.4963 -0.8877 0.4675 -0.9336 0.4646 -0.9437 0.4520 0.4604 -0.8932 0.4737 0.4754 -0.9337 0.4661 0.4707 -0.8959 0.4703 0.4575 -0.9369 0.4689 0.4742 -0.9453 0.4657 0.4842 -0.8952 0.4725 0.4768 -0.8890 0.4745 0.4697 -0.9319 0.4711 0.4620 -0.9009 0.4690 0.4820 0.4688 0.4961 3.6607 0.9886 0.9877 0.9917 1.8516 0.7869 0.8042 1.6437 0.7752 1.6628 0.7741 0.8087 0.7820 1.6636 0.7665 1.6343 0.8041 1.6054 0.8206 0.8085 1.7037 0.7610 0.7961 1.6398 0.8072 0.8006 1.6494 0.7923 0.7849 1.6588 0.8094 0.7944 1.6257 0.8095 0.7861 1.7001 0.7624 0.7942 1.6677 0.7870 0.7652 1.6565 0.8018 0.8078 1.6853 0.7646 0.7886 0.8087 0.7819 3.6607 0.9886 0.9877 0.9917 1.8516 0.7869 0.8042 1.6437 0.7752 1.6628 0.7741 0.8087 0.7820 1.6636 0.7665 1.6343 0.8041 1.6054 0.8206 0.8085 1.7037 0.7610 0.7961 1.6398 0.8072 0.8006 1.6494 0.7923 0.7849 1.6588 0.8094 0.7944 1.6257 0.8095 0.7861 1.7001 0.7624 0.7942 1.6677 0.7870 0.7652 1.6565 0.8018 0.8078 1.6853 0.7646 0.7886 0.8087 0.7819 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8682 0.8688 0.8910 0.9088 0.1239 0.1331 0.6200 0.7163 0.6607 0.1430 0.7703 0.6721 0.1684 0.5155 0.5422 0.5383 0.2574 0.1353 0.2391 0.7655 0.1446 0.6863 0.1162 0.6813 0.6922 0.1854 0.1392 0.1152 0.7590 0.6315 0.1382 0.1618 0.6625 0.6656 0.1330 0.7096 0.7610 0.6385 0.6571 0.1617 0.6585 0.6433 0.2421 0.1454 0.7601 0.6270 0.1311 0.7052 0.7642 0.6594 0.6734 0.1529 0.7631 0.6205 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024365940 -1468.211815896592 -17.65065 16.78695 -0.86370 11.71942 -8.22421 3.49521 11.81776 -12.05814 -0.24038 3.60836 9.17171 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6175,-.7593,-1.0629;2.8668,-.2971,-.5816;1.4561,-.2452,-2.378;1.6602,-2.164,-1.1567;.5358,-.3901,-.1944;-.1087,-3.0066,-1.7868;-2.8871,.611,2.1137;-1.1714,2.0251,-3.1953;-.5435,1.4992,-3.7016;-2.5733,-2.2808,1.5173;-2.7867,-2.2158,.4975;-.605,2.6045,-2.6451;-2.8444,-1.4034,1.9871;-.9053,-3.2204,-2.2874;-.9042,-2.573,-2.9993;-3.0084,-.1121,2.769;-2.1772,-.1049,3.2835;1.5196,1.3782,3.2002;2.143,.6846,2.9045;1.1745,1.7588,2.3717;.5715,3.4545,-1.5928;.5912,4.4148,-1.6576;1.3997,3.1354,-2.0248;-3.042,-2.1455,-.9423;-2.3148,-2.6459,-1.3765;-2.8177,-1.2143,-1.1603;3.119,-.7215,2.3043;3.1235,-.5524,1.3527;2.4625,-1.4184,2.4074;-1.9565,.3082,-1.2701;-1.7385,.9069,-2.0258;-1.0885,-.0208,-.9604;-.0743,-2.1071,1.8566;-.1038,-1.5197,2.6456;.1917,-1.5099,1.122;-2.4097,1.7898,.9174;-2.9929,2.5342,.7368;-2.3478,1.2799,.0726;2.712,2.3406,-2.7852;2.3484,1.4445,-2.7944;3.3993,2.3028,-2.1115;.3542,2.1604,.8028;.4967,2.7123,.0044;-.6159,2.1349,.9214;-.4341,-.3071,3.8934;-.2534,-.6192,4.7856;.5918,.5237,.1657;.2646,.3682,3.693;-1.5443,-2.2988,1.6191; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2130.5960283352 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 1.705e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.096 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6175,-.7593,-1.0629;2.8668,-.2971,-.5816;1.4561,-.2452,-2.378;1.6602,-2.164,-1.1567;.5358,-.3901,-.1944;-.1087,-3.0066,-1.7868;-2.8871,.611,2.1137;-1.1714,2.0251,-3.1953;-.5435,1.4992,-3.7016;-2.5733,-2.2808,1.5173;-2.7867,-2.2158,.4975;-.605,2.6045,-2.6451;-2.8444,-1.4034,1.9871;-.9053,-3.2204,-2.2874;-.9042,-2.573,-2.9993;-3.0084,-.1121,2.769;-2.1772,-.1049,3.2835;1.5196,1.3782,3.2002;2.143,.6846,2.9045;1.1745,1.7588,2.3717;.5715,3.4545,-1.5928;.5912,4.4148,-1.6576;1.3997,3.1354,-2.0248;-3.042,-2.1455,-.9423;-2.3148,-2.6459,-1.3765;-2.8177,-1.2143,-1.1603;3.119,-.7215,2.3043;3.1235,-.5524,1.3527;2.4625,-1.4184,2.4074;-1.9565,.3082,-1.2701;-1.7385,.9069,-2.0258;-1.0885,-.0208,-.9604;-.0743,-2.1071,1.8566;-.1038,-1.5197,2.6456;.1917,-1.5099,1.122;-2.4097,1.7898,.9174;-2.9929,2.5342,.7368;-2.3478,1.2799,.0726;2.712,2.3406,-2.7852;2.3484,1.4445,-2.7944;3.3993,2.3028,-2.1115;.3542,2.1604,.8028;.4967,2.7123,.0044;-.6159,2.1349,.9214;-.4341,-.3071,3.8934;-.2534,-.6192,4.7856;.5918,.5237,.1657;.2646,.3682,3.693;-1.5443,-2.2988,1.6191; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3409 GEPOL Volume 2036.6207 GEPOL Surface-area 1483.8946 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2687071] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36508786 2130.59602834 -3598.96111619 -6279.23664573 2680.27552953 -0.11053664 -2927.46604158 1459.10095372 2.00634921 91.000180646271 91.000180646271 182.000361292542 -94.319322683152 -8.223940873337 -102.543263556490 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.702192 -0.420332 -0.419845 -0.413268 -0.800581 0.472138 0.469208 -0.906421 0.459931 -0.913432 0.503129 0.463579 0.496469 -0.887439 0.467651 -0.933651 0.464622 -0.943648 0.451970 0.460424 -0.893222 0.473674 0.475413 -0.933671 0.466338 0.470687 -0.895826 0.470245 0.457523 -0.936751 0.468884 0.474111 -0.945320 0.465683 0.484181 -0.895116 0.472513 0.476760 -0.889212 0.474650 0.469553 -0.931892 0.471163 0.462029 -0.900966 0.469023 0.482008 0.468763 0.496079 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2978 9.4203 9.4198 9.4133 8.8006 0.5279 0.5308 8.9064 0.5401 8.9134 0.4969 0.5364 0.5035 8.8874 0.5323 8.9337 0.5354 8.9436 0.5480 0.5396 8.8932 0.5263 0.5246 8.9337 0.5337 0.5293 8.8958 0.5298 0.5425 8.9368 0.5311 0.5259 8.9453 0.5343 0.5158 8.8951 0.5275 0.5232 8.8892 0.5254 0.5304 8.9319 0.5288 0.5380 8.9010 0.5310 0.5180 0.5312 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7022 -0.4203 -0.4198 -0.4133 -0.8006 0.4721 0.4692 -0.9064 0.4599 -0.9134 0.5031 0.4636 0.4965 -0.8874 0.4677 -0.9337 0.4646 -0.9436 0.4520 0.4604 -0.8932 0.4737 0.4754 -0.9337 0.4663 0.4707 -0.8958 0.4702 0.4575 -0.9368 0.4689 0.4741 -0.9453 0.4657 0.4842 -0.8951 0.4725 0.4768 -0.8892 0.4746 0.4696 -0.9319 0.4712 0.4620 -0.9010 0.4690 0.4820 0.4688 0.4961 3.6607 0.9882 0.9878 0.9911 1.8517 0.7867 0.8043 1.6437 0.7752 1.6630 0.7740 0.8088 0.7820 1.6639 0.7663 1.6342 0.8041 1.6054 0.8206 0.8085 1.7037 0.7610 0.7961 1.6398 0.8069 0.8005 1.6495 0.7923 0.7849 1.6589 0.8094 0.7944 1.6257 0.8096 0.7861 1.7000 0.7624 0.7943 1.6674 0.7869 0.7653 1.6565 0.8018 0.8078 1.6853 0.7646 0.7886 0.8087 0.7820 3.6607 0.9882 0.9878 0.9911 1.8517 0.7867 0.8043 1.6437 0.7752 1.6630 0.7740 0.8088 0.7820 1.6639 0.7663 1.6342 0.8041 1.6054 0.8206 0.8085 1.7037 0.7610 0.7961 1.6398 0.8069 0.8005 1.6495 0.7923 0.7849 1.6589 0.8094 0.7944 1.6257 0.8096 0.7861 1.7000 0.7624 0.7943 1.6674 0.7869 0.7653 1.6565 0.8018 0.8078 1.6853 0.7646 0.7886 0.8087 0.7820 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8680 0.8685 0.8916 0.9090 0.1239 0.1329 0.6200 0.7173 0.6607 0.1430 0.7703 0.6723 0.1681 0.5155 0.5423 0.5384 0.2573 0.1351 0.2390 0.7655 0.1443 0.6863 0.1162 0.6814 0.6921 0.1853 0.1391 0.1152 0.7590 0.6315 0.1383 0.1618 0.6626 0.6658 0.1328 0.7099 0.7610 0.6388 0.6571 0.1617 0.6584 0.6435 0.2420 0.1454 0.7601 0.6272 0.1310 0.7049 0.7643 0.6592 0.6736 0.1528 0.7631 0.6206 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024356787 -1468.211846502631 -17.61551 16.75468 -0.86083 11.69161 -8.20385 3.48776 11.84026 -12.06902 -0.22876 3.59970 9.14970 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6103,-.7544,-1.0642;2.8616,-.2958,-.5843;1.4471,-.2343,-2.3765;1.6509,-2.1594,-1.165;.5315,-.3886,-.1906;-.1053,-2.9985,-1.8037;-2.8889,.6131,2.1124;-1.1695,2.0289,-3.1934;-.5437,1.5027,-3.7017;-2.5695,-2.2807,1.5207;-2.7804,-2.2178,.5003;-.6011,2.6054,-2.6423;-2.8418,-1.4025,1.9886;-.9042,-3.2304,-2.2919;-.9096,-2.6081,-3.0258;-3.0085,-.11,2.7677;-2.1782,-.1006,3.2833;1.5206,1.3763,3.1992;2.1435,.6826,2.902;1.1731,1.757,2.3716;.5796,3.4536,-1.5893;.5995,4.414,-1.6527;1.4051,3.1349,-2.0267;-3.0343,-2.1521,-.9405;-2.3089,-2.6507,-1.38;-2.8141,-1.2205,-1.1599;3.1218,-.7252,2.303;3.1243,-.556,1.3517;2.4658,-1.4225,2.4079;-1.9613,.3092,-1.2701;-1.7429,.9089,-2.0246;-1.0932,-.016,-.9567;-.0707,-2.1057,1.8649;-.1001,-1.5166,2.6522;.1938,-1.5106,1.1283;-2.4164,1.7935,.9158;-3.0008,2.5368,.7355;-2.353,1.285,.0707;2.7181,2.3392,-2.7871;2.3511,1.4442,-2.7941;3.4059,2.2999,-2.1144;.3493,2.1626,.8055;.4963,2.7128,.0068;-.621,2.1383,.921;-.4356,-.3041,3.8984;-.2553,-.6142,4.7912;.5864,.5249,.1703;.2641,.3693,3.6963;-1.541,-2.2989,1.6246; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2130.1217978974 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 1.704e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.056 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.6103,-.7544,-1.0642;2.8616,-.2958,-.5843;1.4471,-.2343,-2.3765;1.6509,-2.1594,-1.165;.5315,-.3886,-.1906;-.1053,-2.9985,-1.8037;-2.8889,.6131,2.1124;-1.1695,2.0289,-3.1934;-.5437,1.5027,-3.7017;-2.5695,-2.2807,1.5207;-2.7804,-2.2178,.5003;-.6011,2.6054,-2.6423;-2.8418,-1.4025,1.9886;-.9042,-3.2304,-2.2919;-.9096,-2.6081,-3.0258;-3.0085,-.11,2.7677;-2.1782,-.1006,3.2833;1.5206,1.3763,3.1992;2.1435,.6826,2.902;1.1731,1.757,2.3716;.5796,3.4536,-1.5893;.5995,4.414,-1.6527;1.4051,3.1349,-2.0267;-3.0343,-2.1521,-.9405;-2.3089,-2.6507,-1.38;-2.8141,-1.2205,-1.1599;3.1218,-.7252,2.303;3.1243,-.556,1.3517;2.4658,-1.4225,2.4079;-1.9613,.3092,-1.2701;-1.7429,.9089,-2.0246;-1.0932,-.016,-.9567;-.0707,-2.1057,1.8649;-.1001,-1.5166,2.6522;.1938,-1.5106,1.1283;-2.4164,1.7935,.9158;-3.0008,2.5368,.7355;-2.353,1.285,.0707;2.7181,2.3392,-2.7871;2.3511,1.4442,-2.7941;3.4059,2.2999,-2.1144;.3493,2.1626,.8055;.4963,2.7128,.0068;-.621,2.1383,.921;-.4356,-.3041,3.8984;-.2553,-.6142,4.7912;.5864,.5249,.1703;.2641,.3693,3.6963;-1.541,-2.2989,1.6246; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3415 GEPOL Volume 2036.6572 GEPOL Surface-area 1483.8818 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2688139] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36510575 2130.12179790 -3598.48690364 -6278.33102389 2679.84412024 -0.11027974 -2927.46258085 1459.09747511 2.00635162 91.000178165521 91.000178165521 182.000356331043 -94.319169739204 -8.223804847408 -102.542974586613 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 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47.0680 47.3687 47.5095 47.6078 47.7761 47.9151 47.9497 48.0405 48.0508 48.1251 48.1421 48.2092 48.2333 48.2900 48.3535 48.3727 48.3879 48.4179 48.4631 48.5061 48.5392 48.5705 48.5853 48.6075 48.6673 48.7080 48.8841 48.9044 48.9453 48.9777 49.0085 49.0864 49.2421 49.3095 49.4648 49.6017 49.7697 49.9321 50.3350 50.4923 50.6220 50.9699 51.3565 51.7332 51.9484 52.2383 52.7235 52.9313 53.0004 53.3268 53.4672 53.6967 54.0929 54.3606 54.4480 54.6513 54.8004 55.0424 55.5561 55.9929 56.6247 57.6861 63.8781 65.8135 66.3122 66.9446 67.1257 67.2547 67.8234 68.6048 69.1582 69.3775 69.6501 69.9812 70.0776 70.5194 70.7056 71.0864 71.1938 72.0325 73.0429 73.1239 73.3108 73.7386 74.1355 74.3647 74.4494 74.8589 74.9476 74.9989 75.1875 75.4083 75.6251 75.8761 76.1877 78.3447 78.8466 85.5488 87.8270 89.1082 89.4443 270.7292 687.9421 688.6280 689.4830 689.8520 691.6795 692.3106 693.5280 694.0061 695.3098 695.7622 695.9989 696.3694 696.9912 697.9273 698.6524 890.7768 890.9884 899.1285 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.702906 -0.420335 -0.419644 -0.413627 -0.800497 0.472248 0.469276 -0.906400 0.459871 -0.913233 0.503183 0.463389 0.496600 -0.887901 0.467645 -0.933540 0.464594 -0.943612 0.451806 0.460513 -0.893205 0.473664 0.475299 -0.933822 0.466394 0.470527 -0.895706 0.470087 0.457486 -0.936596 0.468798 0.474080 -0.945100 0.465614 0.484134 -0.895046 0.472508 0.476640 -0.889431 0.474673 0.469453 -0.931836 0.471303 0.461956 -0.900963 0.469007 0.482008 0.468782 0.496051 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2971 9.4203 9.4196 9.4136 8.8005 0.5278 0.5307 8.9064 0.5401 8.9132 0.4968 0.5366 0.5034 8.8879 0.5324 8.9335 0.5354 8.9436 0.5482 0.5395 8.8932 0.5263 0.5247 8.9338 0.5336 0.5295 8.8957 0.5299 0.5425 8.9366 0.5312 0.5259 8.9451 0.5344 0.5159 8.8950 0.5275 0.5234 8.8894 0.5253 0.5305 8.9318 0.5287 0.5380 8.9010 0.5310 0.5180 0.5312 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7029 -0.4203 -0.4196 -0.4136 -0.8005 0.4722 0.4693 -0.9064 0.4599 -0.9132 0.5032 0.4634 0.4966 -0.8879 0.4676 -0.9335 0.4646 -0.9436 0.4518 0.4605 -0.8932 0.4737 0.4753 -0.9338 0.4664 0.4705 -0.8957 0.4701 0.4575 -0.9366 0.4688 0.4741 -0.9451 0.4656 0.4841 -0.8950 0.4725 0.4766 -0.8894 0.4747 0.4695 -0.9318 0.4713 0.4620 -0.9010 0.4690 0.4820 0.4688 0.4961 3.6595 0.9880 0.9882 0.9909 1.8517 0.7871 0.8043 1.6435 0.7754 1.6633 0.7739 0.8089 0.7818 1.6634 0.7662 1.6343 0.8041 1.6053 0.8207 0.8084 1.7036 0.7610 0.7963 1.6394 0.8071 0.8006 1.6494 0.7923 0.7850 1.6589 0.8094 0.7944 1.6260 0.8097 0.7861 1.7000 0.7624 0.7944 1.6672 0.7870 0.7654 1.6564 0.8017 0.8079 1.6852 0.7646 0.7885 0.8086 0.7821 3.6595 0.9880 0.9882 0.9909 1.8517 0.7871 0.8043 1.6435 0.7754 1.6633 0.7739 0.8089 0.7818 1.6634 0.7662 1.6343 0.8041 1.6053 0.8207 0.8084 1.7036 0.7610 0.7963 1.6394 0.8071 0.8006 1.6494 0.7923 0.7850 1.6589 0.8094 0.7944 1.6260 0.8097 0.7861 1.7000 0.7624 0.7944 1.6672 0.7870 0.7654 1.6564 0.8017 0.8079 1.6852 0.7646 0.7885 0.8086 0.7821 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8684 0.8683 0.8898 0.9095 0.1239 0.1325 0.6201 0.7161 0.6606 0.1431 0.7703 0.6728 0.1674 0.5158 0.5421 0.5388 0.2570 0.1347 0.2390 0.7658 0.1448 0.6865 0.1160 0.6817 0.6919 0.1851 0.1389 0.1153 0.7590 0.6317 0.1384 0.1617 0.6621 0.6663 0.1324 0.7103 0.7610 0.6396 0.6572 0.1616 0.6585 0.6439 0.2418 0.1455 0.7601 0.6274 0.1307 0.7046 0.7645 0.6590 0.6739 0.1527 0.7631 0.6208 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024331979 -1468.211902034226 -17.55102 16.68926 -0.86176 11.63719 -8.16267 3.47453 11.83576 -12.09141 -0.25565 3.58892 9.12230 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5982,-.7484,-1.0678;2.8533,-.2958,-.591;1.431,-.22,-2.3758;1.6344,-2.1534,-1.1785;.5248,-.3864,-.1861;-.0989,-2.9881,-1.8223;-2.8918,.615,2.1103;-1.1675,2.0361,-3.1898;-.5454,1.5071,-3.6996;-2.5634,-2.2803,1.5239;-2.7696,-2.2218,.5023;-.5955,2.6076,-2.6374;-2.8375,-1.4004,1.9882;-.9018,-3.2472,-2.2929;-.9128,-2.6661,-3.0641;-3.0088,-.1082,2.766;-2.1797,-.0949,3.2833;1.5222,1.3739,3.1973;2.1433,.6795,2.8979;1.1714,1.7544,2.371;.5909,3.4521,-1.585;.6102,4.4126,-1.646;1.4161,3.1344,-2.0232;-3.0222,-2.1577,-.9391;-2.297,-2.6525,-1.384;-2.8094,-1.2249,-1.159;3.1236,-.7285,2.3002;3.123,-.561,1.3488;2.4692,-1.4266,2.4095;-1.9671,.3136,-1.269;-1.7466,.9128,-2.0228;-1.1002,-.0115,-.9526;-.065,-2.1049,1.8752;-.0984,-1.5152,2.6618;.1977,-1.5099,1.138;-2.425,1.7995,.9148;-3.0126,2.5402,.7345;-2.3622,1.2899,.0705;2.7255,2.3372,-2.7908;2.3544,1.4437,-2.7911;3.4167,2.2988,-2.1214;.3432,2.1646,.809;.4963,2.7122,.0095;-.6274,2.1442,.9212;-.4376,-.2991,3.9041;-.2589,-.6061,4.7983;.5789,.5269,.176;.2645,.3711,3.6996;-1.5357,-2.2993,1.6325; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2129.7791666968 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 1.702e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.056 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5982,-.7484,-1.0678;2.8533,-.2958,-.591;1.431,-.22,-2.3758;1.6344,-2.1534,-1.1785;.5248,-.3864,-.1861;-.0989,-2.9881,-1.8223;-2.8918,.615,2.1103;-1.1675,2.0361,-3.1898;-.5454,1.5071,-3.6996;-2.5634,-2.2803,1.5239;-2.7696,-2.2218,.5023;-.5955,2.6076,-2.6374;-2.8375,-1.4004,1.9882;-.9018,-3.2472,-2.2929;-.9128,-2.6661,-3.0641;-3.0088,-.1082,2.766;-2.1797,-.0949,3.2833;1.5222,1.3739,3.1973;2.1433,.6795,2.8979;1.1714,1.7544,2.371;.5909,3.4521,-1.585;.6102,4.4126,-1.646;1.4161,3.1344,-2.0232;-3.0222,-2.1577,-.9391;-2.297,-2.6525,-1.384;-2.8094,-1.2249,-1.159;3.1236,-.7285,2.3002;3.123,-.561,1.3488;2.4692,-1.4266,2.4095;-1.9671,.3136,-1.269;-1.7466,.9128,-2.0228;-1.1002,-.0115,-.9526;-.065,-2.1049,1.8752;-.0984,-1.5152,2.6618;.1977,-1.5099,1.138;-2.425,1.7995,.9148;-3.0126,2.5402,.7345;-2.3622,1.2899,.0705;2.7255,2.3372,-2.7908;2.3544,1.4437,-2.7911;3.4167,2.2988,-2.1214;.3432,2.1646,.809;.4963,2.7122,.0095;-.6274,2.1442,.9212;-.4376,-.2991,3.9041;-.2589,-.6061,4.7983;.5789,.5269,.176;.2645,.3711,3.6996;-1.5357,-2.2993,1.6325; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3413 GEPOL Volume 2036.1825 GEPOL Surface-area 1483.5757 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2689227] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36523901 2129.77916670 -3598.14440570 -6277.72262690 2679.57822120 -0.10993742 -2927.45326302 1459.08802402 2.00635823 91.000183694133 91.000183694133 182.000367388266 -94.317977083951 -8.223658408118 -102.541635492069 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 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.703959 -0.420539 -0.419267 -0.413790 -0.800462 0.472736 0.469333 -0.906459 0.459765 -0.913170 0.503241 0.463246 0.496725 -0.889127 0.467746 -0.933436 0.464611 -0.943648 0.451711 0.460592 -0.893090 0.473712 0.475196 -0.934239 0.466530 0.470321 -0.895460 0.469890 0.457468 -0.936506 0.468620 0.474199 -0.944723 0.465576 0.483990 -0.895099 0.472466 0.476605 -0.889762 0.474758 0.469351 -0.931775 0.471518 0.461924 -0.901025 0.468973 0.482066 0.468770 0.495975 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2960 9.4205 9.4193 9.4138 8.8005 0.5273 0.5307 8.9065 0.5402 8.9132 0.4968 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1.8517 0.7873 0.8043 1.6432 0.7755 1.6633 0.7739 0.8091 0.7816 1.6622 0.7659 1.6343 0.8041 1.6052 0.8208 0.8083 1.7037 0.7609 0.7964 1.6388 0.8072 0.8008 1.6496 0.7924 0.7851 1.6588 0.8096 0.7943 1.6266 0.8098 0.7863 1.6998 0.7624 0.7944 1.6668 0.7870 0.7655 1.6565 0.8015 0.8079 1.6850 0.7646 0.7884 0.8086 0.7822 3.6577 0.9876 0.9889 0.9913 1.8517 0.7873 0.8043 1.6432 0.7755 1.6633 0.7739 0.8091 0.7816 1.6622 0.7659 1.6343 0.8041 1.6052 0.8208 0.8083 1.7037 0.7609 0.7964 1.6388 0.8072 0.8008 1.6496 0.7924 0.7851 1.6588 0.8096 0.7943 1.6266 0.8098 0.7863 1.6998 0.7624 0.7944 1.6668 0.7870 0.7655 1.6565 0.8015 0.8079 1.6850 0.7646 0.7884 0.8086 0.7822 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8687 0.8681 0.8873 0.9100 0.1238 0.1320 0.6199 0.7133 0.6605 0.1432 0.7703 0.6732 0.1668 0.5159 0.5419 0.5391 0.2568 0.1344 0.2391 0.7662 0.1459 0.6866 0.1158 0.6819 0.6918 0.1850 0.1388 0.1153 0.7589 0.6319 0.1386 0.1617 0.6611 0.6669 0.1319 0.7110 0.7609 0.6403 0.6570 0.1615 0.6585 0.6445 0.2417 0.1456 0.7602 0.6276 0.1303 0.7041 0.7646 0.6587 0.6742 0.1527 0.7631 0.6208 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024306297 -1468.211967423228 -17.43278 16.58414 -0.84864 11.56213 -8.11416 3.44797 11.85500 -12.13873 -0.28373 3.56219 9.05436 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5992,-.7505,-1.0682;2.8537,-.2971,-.5907;1.4332,-.2244,-2.3772;1.6357,-2.1554,-1.1764;.5251,-.3869,-.1883;-.0992,-2.9933,-1.8158;-2.8911,.6151,2.1119;-1.168,2.0352,-3.1895;-.5452,1.5059,-3.6984;-2.564,-2.2799,1.5218;-2.7712,-2.2221,.5004;-.5966,2.6081,-2.638;-2.8375,-1.3996,1.9856;-.9003,-3.2481,-2.2915;-.9112,-2.6566,-3.0516;-3.0089,-.1093,2.7662;-2.1796,-.0977,3.2833;1.5216,1.3746,3.1972;2.1429,.6798,2.8993;1.1726,1.7547,2.37;.5882,3.4524,-1.5862;.6077,4.413,-1.6476;1.4151,3.1342,-2.0208;-3.023,-2.1551,-.9409;-2.2963,-2.65,-1.3834;-2.8093,-1.2221,-1.1593;3.1215,-.7269,2.3003;3.1217,-.5587,1.3489;2.4671,-1.425,2.4084;-1.9663,.3154,-1.2676;-1.7458,.9141,-2.022;-1.0996,-.0131,-.9541;-.0659,-2.1053,1.8726;-.0993,-1.5164,2.66;.1975,-1.5093,1.1363;-2.4231,1.7992,.9165;-3.0105,2.54,.7359;-2.3605,1.2889,.0722;2.724,2.338,-2.7895;2.3534,1.4443,-2.7927;3.4154,2.2984,-2.1202;.3449,2.1633,.8076;.4954,2.7123,.0085;-.6254,2.1425,.9223;-.4373,-.2997,3.902;-.2584,-.607,4.7962;.5797,.5265,.1733;.2642,.3715,3.698;-1.5361,-2.2986,1.6294; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2130.0528077326 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 1.701e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.130 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5992,-.7505,-1.0682;2.8537,-.2971,-.5907;1.4332,-.2244,-2.3772;1.6357,-2.1554,-1.1764;.5251,-.3869,-.1883;-.0992,-2.9933,-1.8158;-2.8911,.6151,2.1119;-1.168,2.0352,-3.1895;-.5452,1.5059,-3.6984;-2.564,-2.2799,1.5218;-2.7712,-2.2221,.5004;-.5966,2.6081,-2.638;-2.8375,-1.3996,1.9856;-.9003,-3.2481,-2.2915;-.9112,-2.6566,-3.0516;-3.0089,-.1093,2.7662;-2.1796,-.0977,3.2833;1.5216,1.3746,3.1972;2.1429,.6798,2.8993;1.1726,1.7547,2.37;.5882,3.4524,-1.5862;.6077,4.413,-1.6476;1.4151,3.1342,-2.0208;-3.023,-2.1551,-.9409;-2.2963,-2.65,-1.3834;-2.8093,-1.2221,-1.1593;3.1215,-.7269,2.3003;3.1217,-.5587,1.3489;2.4671,-1.425,2.4084;-1.9663,.3154,-1.2676;-1.7458,.9141,-2.022;-1.0996,-.0131,-.9541;-.0659,-2.1053,1.8726;-.0993,-1.5164,2.66;.1975,-1.5093,1.1363;-2.4231,1.7992,.9165;-3.0105,2.54,.7359;-2.3605,1.2889,.0722;2.724,2.338,-2.7895;2.3534,1.4443,-2.7927;3.4154,2.2984,-2.1202;.3449,2.1633,.8076;.4954,2.7123,.0085;-.6254,2.1425,.9223;-.4373,-.2997,3.902;-.2584,-.607,4.7962;.5797,.5265,.1733;.2642,.3715,3.698;-1.5361,-2.2986,1.6294; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3413 GEPOL Volume 2036.0438 GEPOL Surface-area 1483.2334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2690374] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36527275 2130.05280773 -3598.41808048 -6278.24133829 2679.82325781 -0.11003416 -2927.45813040 1459.09285765 2.00635492 91.000180185443 91.000180185443 182.000360370886 -94.318538196677 -8.223787646836 -102.542325843513 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 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4.8015 5.1944 5.4876 5.9837 6.1844 6.2849 6.7005 6.8887 7.1462 7.3631 7.8449 8.0092 8.2240 8.6014 8.6918 8.9091 8.9788 9.0782 9.1617 9.4601 9.5441 9.6052 9.7540 9.9038 9.9880 10.0793 10.4875 12.0055 12.9069 13.8764 14.5521 15.4242 20.4486 21.0666 22.0508 22.2969 22.6913 22.9440 23.0318 23.3475 23.4172 23.6765 23.7953 23.9688 24.1745 24.4520 24.5138 24.6415 24.8091 25.0946 25.3332 25.5605 25.8329 25.9324 26.2424 26.3425 26.3936 26.7080 26.7841 26.9055 27.0749 27.2145 27.4500 27.6742 27.8180 28.0500 28.2727 28.4754 28.8315 29.0683 29.4265 29.5115 29.9243 30.0865 30.2675 30.3719 30.5304 30.7419 30.9570 31.0310 31.2330 31.4633 31.5815 31.7017 31.7589 31.9392 32.2767 32.4486 32.5213 32.6233 32.7840 32.8398 33.0679 33.3287 33.4870 33.6585 33.8166 33.8665 34.1525 34.4026 34.7985 34.9334 35.2361 35.4183 35.6519 36.1065 36.1947 36.5880 36.9471 37.0814 37.3177 37.5426 37.9810 38.3808 38.4634 38.5311 39.1302 39.3077 40.6971 41.0736 41.7118 42.2292 42.2567 42.9045 44.9446 46.1316 46.4913 46.8286 47.0696 47.3739 47.5137 47.6199 47.7931 47.9159 47.9543 48.0427 48.0525 48.1256 48.1444 48.2093 48.2367 48.2897 48.3528 48.3725 48.3842 48.4168 48.4650 48.5078 48.5379 48.5713 48.5864 48.6076 48.6680 48.7106 48.8818 48.9069 48.9458 48.9768 49.0095 49.0902 49.2401 49.3091 49.4618 49.6010 49.7642 49.9387 50.3437 50.4969 50.6352 50.9591 51.3527 51.7165 51.9481 52.2398 52.7320 52.9272 53.0090 53.3274 53.4625 53.6940 54.0880 54.3705 54.4771 54.6583 54.8134 55.0458 55.5730 55.9791 56.6215 57.6801 63.8844 65.8935 66.3311 66.9496 67.1102 67.2452 67.8267 68.6051 69.1433 69.3860 69.6401 70.0060 70.0977 70.5256 70.6817 71.0819 71.1892 72.0231 73.0504 73.1136 73.2937 73.7358 74.1497 74.3790 74.4526 74.8671 74.9636 74.9994 75.1862 75.4101 75.6121 75.8723 76.1896 78.3485 78.8420 85.5451 87.8355 89.0970 89.4643 270.7266 687.9440 688.6275 689.4884 689.8912 691.6894 692.3144 693.5435 694.0124 695.3126 695.7597 696.0017 696.3760 696.9873 697.9317 698.6529 890.7823 890.9612 899.1160 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.703594 -0.420551 -0.419254 -0.413667 -0.800432 0.472620 0.469325 -0.906457 0.459781 -0.913229 0.503217 0.463269 0.496677 -0.888881 0.467606 -0.933463 0.464604 -0.943693 0.451723 0.460580 -0.893084 0.473741 0.475230 -0.934169 0.466506 0.470367 -0.895447 0.469889 0.457491 -0.936555 0.468648 0.474235 -0.944709 0.465596 0.484002 -0.895179 0.472425 0.476641 -0.889623 0.474724 0.469400 -0.931757 0.471547 0.461923 -0.901006 0.468969 0.482076 0.468775 0.495973 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.2964 9.4206 9.4193 9.4137 8.8004 0.5274 0.5307 8.9065 0.5402 8.9132 0.4968 0.5367 0.5033 8.8889 0.5324 8.9335 0.5354 8.9437 0.5483 0.5394 8.8931 0.5263 0.5248 8.9342 0.5335 0.5296 8.8954 0.5301 0.5425 8.9366 0.5314 0.5258 8.9447 0.5344 0.5160 8.8952 0.5276 0.5234 8.8896 0.5253 0.5306 8.9318 0.5285 0.5381 8.9010 0.5310 0.5179 0.5312 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.7036 -0.4206 -0.4193 -0.4137 -0.8004 0.4726 0.4693 -0.9065 0.4598 -0.9132 0.5032 0.4633 0.4967 -0.8889 0.4676 -0.9335 0.4646 -0.9437 0.4517 0.4606 -0.8931 0.4737 0.4752 -0.9342 0.4665 0.4704 -0.8954 0.4699 0.4575 -0.9366 0.4686 0.4742 -0.9447 0.4656 0.4840 -0.8952 0.4724 0.4766 -0.8896 0.4747 0.4694 -0.9318 0.4715 0.4619 -0.9010 0.4690 0.4821 0.4688 0.4960 3.6582 0.9876 0.9888 0.9914 1.8517 0.7874 0.8043 1.6433 0.7755 1.6632 0.7739 0.8090 0.7817 1.6624 0.7660 1.6343 0.8041 1.6052 0.8208 0.8084 1.7037 0.7609 0.7964 1.6389 0.8072 0.8007 1.6497 0.7924 0.7851 1.6588 0.8096 0.7943 1.6266 0.8097 0.7862 1.6997 0.7625 0.7943 1.6669 0.7870 0.7654 1.6566 0.8014 0.8079 1.6851 0.7646 0.7884 0.8086 0.7822 3.6582 0.9876 0.9888 0.9914 1.8517 0.7874 0.8043 1.6433 0.7755 1.6632 0.7739 0.8090 0.7817 1.6624 0.7660 1.6343 0.8041 1.6052 0.8208 0.8084 1.7037 0.7609 0.7964 1.6389 0.8072 0.8007 1.6497 0.7924 0.7851 1.6588 0.8096 0.7943 1.6266 0.8097 0.7862 1.6997 0.7625 0.7943 1.6669 0.7870 0.7654 1.6566 0.8014 0.8079 1.6851 0.7646 0.7884 0.8086 0.7822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8686 0.8684 0.8876 0.9100 0.1239 0.1320 0.6199 0.7136 0.6605 0.1432 0.7703 0.6730 0.1670 0.5158 0.5418 0.5389 0.2569 0.1346 0.2391 0.7662 0.1458 0.6866 0.1158 0.6817 0.6918 0.1851 0.1390 0.1153 0.7589 0.6319 0.1386 0.1617 0.6612 0.6668 0.1320 0.7109 0.7608 0.6401 0.6569 0.1616 0.6585 0.6444 0.2418 0.1456 0.7602 0.6274 0.1304 0.7043 0.7645 0.6586 0.6742 0.1528 0.7631 0.6207 0 1 0 2 0 3 0 4 4 31 4 34 4 46 5 13 6 15 6 35 7 8 7 11 7 30 9 10 9 12 9 48 10 23 11 20 12 15 13 14 13 24 15 16 16 44 17 18 17 19 17 47 18 26 19 41 20 21 20 22 20 42 22 38 23 24 23 25 25 29 26 27 26 28 29 30 29 31 29 37 32 33 32 34 32 48 33 44 35 36 35 37 35 43 38 39 38 40 41 42 41 43 41 46 44 45 44 47 -0.024317467 -1468.211968046266 -17.44190 16.59588 -0.84602 11.58737 -8.13117 3.45621 11.86710 -12.13638 -0.26928 3.56842 9.07021 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5992,-.7505,-1.0682;2.8537,-.2971,-.5907;1.4332,-.2244,-2.3772;1.6357,-2.1554,-1.1764;.5251,-.3869,-.1883;-.0992,-2.9933,-1.8158;-2.8911,.6151,2.1119;-1.168,2.0352,-3.1895;-.5452,1.5059,-3.6984;-2.564,-2.2799,1.5218;-2.7712,-2.2221,.5004;-.5966,2.6081,-2.638;-2.8375,-1.3996,1.9856;-.9003,-3.2481,-2.2915;-.9112,-2.6566,-3.0516;-3.0089,-.1093,2.7662;-2.1796,-.0977,3.2833;1.5216,1.3746,3.1972;2.1429,.6798,2.8993;1.1726,1.7547,2.37;.5882,3.4524,-1.5862;.6077,4.413,-1.6476;1.4151,3.1342,-2.0208;-3.023,-2.1551,-.9409;-2.2963,-2.65,-1.3834;-2.8093,-1.2221,-1.1593;3.1215,-.7269,2.3003;3.1217,-.5587,1.3489;2.4671,-1.425,2.4084;-1.9663,.3154,-1.2676;-1.7458,.9141,-2.022;-1.0996,-.0131,-.9541;-.0659,-2.1053,1.8726;-.0993,-1.5164,2.66;.1975,-1.5093,1.1363;-2.4231,1.7992,.9165;-3.0105,2.54,.7359;-2.3605,1.2889,.0722;2.724,2.338,-2.7895;2.3534,1.4443,-2.7927;3.4154,2.2984,-2.1202;.3449,2.1633,.8076;.4954,2.7123,.0085;-.6254,2.1425,.9223;-.4373,-.2997,3.902;-.2584,-.607,4.7962;.5797,.5265,.1733;.2642,.3715,3.698;-1.5361,-2.2986,1.6294; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2130.0528077326 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 1.701e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.233 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:1.5992,-.7505,-1.0682;2.8537,-.2971,-.5907;1.4332,-.2244,-2.3772;1.6357,-2.1554,-1.1764;.5251,-.3869,-.1883;-.0992,-2.9933,-1.8158;-2.8911,.6151,2.1119;-1.168,2.0352,-3.1895;-.5452,1.5059,-3.6984;-2.564,-2.2799,1.5218;-2.7712,-2.2221,.5004;-.5966,2.6081,-2.638;-2.8375,-1.3996,1.9856;-.9003,-3.2481,-2.2915;-.9112,-2.6566,-3.0516;-3.0089,-.1093,2.7662;-2.1796,-.0977,3.2833;1.5216,1.3746,3.1972;2.1429,.6798,2.8993;1.1726,1.7547,2.37;.5882,3.4524,-1.5862;.6077,4.413,-1.6476;1.4151,3.1342,-2.0208;-3.023,-2.1551,-.9409;-2.2963,-2.65,-1.3834;-2.8093,-1.2221,-1.1593;3.1215,-.7269,2.3003;3.1217,-.5587,1.3489;2.4671,-1.425,2.4084;-1.9663,.3154,-1.2676;-1.7458,.9141,-2.022;-1.0996,-.0131,-.9541;-.0659,-2.1053,1.8726;-.0993,-1.5164,2.66;.1975,-1.5093,1.1363;-2.4231,1.7992,.9165;-3.0105,2.54,.7359;-2.3605,1.2889,.0722;2.724,2.338,-2.7895;2.3534,1.4443,-2.7927;3.4154,2.2984,-2.1202;.3449,2.1633,.8076;.4954,2.7123,.0085;-.6254,2.1425,.9223;-.4373,-.2997,3.902;-.2584,-.607,4.7962;.5797,.5265,.1733;.2642,.3715,3.698;-1.5361,-2.2986,1.6294; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3413 GEPOL Volume 2036.0438 GEPOL Surface-area 1483.2334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2691352] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36525624 2130.05280773 -3598.41806397 -6278.24128252 2679.82321855 -0.11002928 -2927.45736239 1459.09210615 2.00635542 91.000180210301 91.000180210301 182.000360420603 -94.318623291497 -8.223793334035 -102.542416625533 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 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