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:-1.6989,-.4568,-1.5408;-2.5723,.5773,-1.8876;-2.4891,-1.584,-1.1913;-.9318,-.8119,-2.6873;-.8531,-.036,-.4483;.744,2.5225,.3323;-1.5147,-.3661,1.216;1.1815,1.3145,-3.4681;.5927,.5598,-3.3442;-.3431,-2.721,2.2602;-.5349,-3.1907,1.378;.6487,2.0845,-3.1586;-.9598,-1.881,2.2514;-.2026,2.5835,.0802;-.47,1.6529,-.0935;-1.771,-.6644,2.1141;-1.3687,-.0086,2.7297;2.1251,.6463,3.1255;1.2054,.8648,3.3712;2.2904,1.1673,2.3194;1.6002,-1.2307,-.4722;2.1626,-.5571,-.9184;1.4969,-1.9786,-1.0896;-.9988,-3.8056,.0142;-.2961,-3.7635,-.6627;-1.6416,-3.1523,-.2997;-1.5991,3.1976,2.3371;-1.09,3.0461,1.5076;-2.4621,2.8153,2.1472;1.9686,-1.8356,2.1005;1.9752,-1.636,1.1339;2.0205,-.944,2.5322;-.3326,3.3656,-2.5311;-1.2185,3.086,-2.7814;-.2826,3.1573,-1.5719;.8053,-3.3434,-2.081;1.2901,-3.9992,-2.5922;.2504,-2.8766,-2.7164;-.5458,1.1587,3.6986;-.8302,1.1901,4.6181;-.9147,1.9738,3.2696;2.443,2.1729,.743;2.986,2.9657,.7943;2.7185,1.7162,-.0817;2.9439,.8248,-1.5617;2.3305,1.0573,-2.311;.0078,-.5125,-.4221;3.8133,.6834,-1.95;.6512,-2.3566,2.2289; 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 2132.7362705139 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 1.852e-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 0.088 sec Total time needed 0.118 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:-1.6989,-.4568,-1.5408;-2.5723,.5773,-1.8876;-2.4891,-1.584,-1.1913;-.9318,-.8119,-2.6873;-.8531,-.036,-.4483;.744,2.5225,.3323;-1.5147,-.3661,1.216;1.1815,1.3145,-3.4681;.5927,.5598,-3.3442;-.3431,-2.721,2.2602;-.5349,-3.1907,1.378;.6487,2.0845,-3.1586;-.9598,-1.881,2.2514;-.2026,2.5835,.0802;-.47,1.6529,-.0935;-1.771,-.6644,2.1141;-1.3687,-.0086,2.7297;2.1251,.6463,3.1255;1.2054,.8648,3.3712;2.2904,1.1673,2.3194;1.6002,-1.2307,-.4722;2.1626,-.5571,-.9184;1.4969,-1.9786,-1.0896;-.9988,-3.8056,.0142;-.2961,-3.7635,-.6627;-1.6416,-3.1523,-.2997;-1.5991,3.1976,2.3371;-1.09,3.0461,1.5076;-2.4621,2.8153,2.1472;1.9686,-1.8356,2.1005;1.9752,-1.636,1.1339;2.0205,-.944,2.5322;-.3326,3.3656,-2.5311;-1.2185,3.086,-2.7814;-.2826,3.1573,-1.5719;.8053,-3.3434,-2.081;1.2901,-3.9992,-2.5922;.2504,-2.8766,-2.7164;-.5458,1.1587,3.6986;-.8302,1.1901,4.6181;-.9147,1.9738,3.2696;2.443,2.1729,.743;2.986,2.9657,.7943;2.7185,1.7162,-.0817;2.9439,.8248,-1.5617;2.3305,1.0573,-2.311;.0078,-.5125,-.4221;3.8133,.6834,-1.95;.6512,-2.3566,2.2289; 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 3392 GEPOL Volume 2036.1069 GEPOL Surface-area 1467.5715 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2753519] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36900765 2132.73627051 -3601.10527816 -6285.19645335 2684.09117519 -0.11519109 -2927.45954195 1459.09053430 2.00635908 90.999862572111 90.999862572111 181.999725144223 -94.323050380733 -8.227968096500 -102.551018477233 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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47.0873 47.4422 47.5663 47.6573 47.8906 47.9031 48.0572 48.0833 48.1210 48.1719 48.1845 48.2449 48.2912 48.2966 48.3186 48.3609 48.4017 48.4300 48.4728 48.4899 48.5444 48.5576 48.6078 48.6218 48.6990 48.7265 48.7403 48.8711 48.9139 49.0652 49.0904 49.1466 49.3036 49.4229 49.5975 49.7541 49.7628 49.9454 50.1412 50.4324 50.9829 51.0858 51.2527 51.7440 52.2906 52.3649 52.6538 52.7277 53.0835 53.1938 53.5577 53.6168 53.9004 54.0194 54.2266 54.6556 55.2141 55.4856 55.6860 55.8194 56.4288 57.4352 63.5482 65.1035 66.3327 66.9343 67.7835 68.1154 68.2340 68.8352 69.3484 69.4610 69.8882 69.9529 70.3100 70.6423 70.8667 71.5184 72.0806 72.2632 72.9744 73.7711 73.9230 74.1762 74.4194 74.6064 74.7004 75.0660 75.1431 75.1991 75.5892 75.7079 76.1840 76.2428 76.7902 78.4674 79.6755 85.4645 87.7609 89.0310 89.3686 270.8882 687.8629 688.8212 689.3459 689.7383 691.2187 693.3645 694.1094 694.8647 694.8815 696.0194 696.2938 696.7712 697.3879 697.8270 698.9063 890.3069 891.2343 899.0371 -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 0.694550 -0.405837 -0.423564 -0.429572 -0.805067 0.466383 0.477104 -0.926411 0.457822 -0.916762 0.499040 0.459888 0.497034 -0.933272 0.478060 -0.945278 0.469308 -0.942453 0.459076 0.454259 -0.929352 0.476856 0.471959 -0.914270 0.471177 0.469761 -0.910615 0.468755 0.460149 -0.949767 0.472356 0.465374 -0.912285 0.458494 0.464627 -0.857338 0.485206 0.477993 -0.895509 0.472522 0.473401 -0.891383 0.471741 0.479985 -0.900449 0.478443 0.483532 0.474446 0.499880 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 4.3054 9.4058 9.4236 9.4296 8.8051 0.5336 0.5229 8.9264 0.5422 8.9168 0.5010 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0.9555 0.8681 0.8499 0.9011 0.1254 0.1336 0.6239 0.6609 0.1432 0.6586 0.7370 0.6532 0.1839 0.5690 0.5256 0.4981 0.2093 0.1648 0.2526 0.6480 0.1455 0.1464 0.6493 0.1545 0.6853 0.6993 0.1776 0.1255 0.1142 0.6376 0.6721 0.1468 0.1485 0.1526 0.1178 0.6828 0.7113 0.1149 0.6582 0.7726 0.1775 0.6502 0.6355 0.2752 0.7717 0.6616 0.7484 0.7342 0.7597 0.6198 0.7610 0.6479 0.1361 0.6089 0.7579 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024289930 -1468.215671073781 20.85066 -17.56356 3.28711 5.91204 -6.23220 -0.32016 15.68991 -16.09250 -0.40259 3.32711 8.45684 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:-1.702,-.4524,-1.5435;-2.577,.5824,-1.8835;-2.4892,-1.5855,-1.2054;-.9334,-.8008,-2.6897;-.8592,-.0396,-.4477;.7453,2.5155,.3354;-1.5159,-.3675,1.2142;1.1771,1.3111,-3.4647;.5878,.5575,-3.3412;-.3439,-2.7208,2.26;-.5358,-3.1909,1.3782;.6448,2.082,-3.1578;-.9598,-1.8802,2.2516;-.1998,2.5795,.0782;-.4696,1.6501,-.0944;-1.7695,-.6638,2.1139;-1.3672,-.0059,2.7274;2.1235,.6449,3.1252;1.2042,.8643,3.3718;2.2903,1.1665,2.3198;1.5998,-1.2308,-.4742;2.1639,-.5578,-.9187;1.5005,-1.9805,-1.0897;-.9982,-3.8044,.0132;-.2937,-3.7623,-.662;-1.6435,-3.1558,-.3033;-1.5843,3.1984,2.3355;-1.0991,3.0385,1.4937;-2.4621,2.8378,2.1667;1.9682,-1.8361,2.0992;1.975,-1.6359,1.1329;2.0199,-.9444,2.531;-.3334,3.3639,-2.5311;-1.2209,3.0871,-2.781;-.281,3.1542,-1.5723;.8139,-3.3495,-2.0785;1.2991,-4.0024,-2.5935;.2564,-2.8828,-2.7114;-.5441,1.1599,3.6993;-.8314,1.1902,4.6178;-.9088,1.9761,3.2714;2.4423,2.1736,.7451;2.9833,2.9681,.7955;2.7184,1.7177,-.08;2.943,.826,-1.5595;2.328,1.0575,-2.3072;.0052,-.5103,-.4262;3.8122,.6864,-1.9488;.6505,-2.3566,2.2287; 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 2132.8842332553 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 1.848e-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:-1.702,-.4524,-1.5435;-2.577,.5824,-1.8835;-2.4892,-1.5855,-1.2054;-.9334,-.8008,-2.6897;-.8592,-.0396,-.4477;.7453,2.5155,.3354;-1.5159,-.3675,1.2142;1.1771,1.3111,-3.4647;.5878,.5575,-3.3412;-.3439,-2.7208,2.26;-.5358,-3.1909,1.3782;.6448,2.082,-3.1578;-.9598,-1.8802,2.2516;-.1998,2.5795,.0782;-.4696,1.6501,-.0944;-1.7695,-.6638,2.1139;-1.3672,-.0059,2.7274;2.1235,.6449,3.1252;1.2042,.8643,3.3718;2.2903,1.1665,2.3198;1.5998,-1.2308,-.4742;2.1639,-.5578,-.9187;1.5005,-1.9805,-1.0897;-.9982,-3.8044,.0132;-.2937,-3.7623,-.662;-1.6435,-3.1558,-.3033;-1.5843,3.1984,2.3355;-1.0991,3.0385,1.4937;-2.4621,2.8378,2.1667;1.9682,-1.8361,2.0992;1.975,-1.6359,1.1329;2.0199,-.9444,2.531;-.3334,3.3639,-2.5311;-1.2209,3.0871,-2.781;-.281,3.1542,-1.5723;.8139,-3.3495,-2.0785;1.2991,-4.0024,-2.5935;.2564,-2.8828,-2.7114;-.5441,1.1599,3.6993;-.8314,1.1902,4.6178;-.9088,1.9761,3.2714;2.4423,2.1736,.7451;2.9833,2.9681,.7955;2.7184,1.7177,-.08;2.943,.826,-1.5595;2.328,1.0575,-2.3072;.0052,-.5103,-.4262;3.8122,.6864,-1.9488;.6505,-2.3566,2.2287; 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 3397 GEPOL Volume 2036.0672 GEPOL Surface-area 1468.1348 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2754610] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36917045 2132.88423326 -3601.25340370 -6285.52982358 2684.27641987 -0.11518713 -2927.47066502 1459.10149457 2.00635163 90.999851685654 90.999851685654 181.999703371308 -94.324721458210 -8.228222581688 -102.552944039898 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 0.9555 0.8681 0.8506 0.9022 0.1259 0.1334 0.6241 0.6602 0.1438 0.6579 0.7362 0.6531 0.1837 0.5691 0.5253 0.4982 0.2090 0.1650 0.2529 0.6479 0.1461 0.1463 0.6495 0.1544 0.6848 0.6992 0.1778 0.1258 0.1141 0.6377 0.6723 0.1468 0.1483 0.1526 0.1178 0.6828 0.7120 0.1148 0.6572 0.7725 0.1777 0.6504 0.6354 0.2751 0.7716 0.6613 0.7483 0.7349 0.7598 0.6194 0.7609 0.6477 0.1362 0.6091 0.7578 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024289267 -1468.215832908305 20.85056 -17.58719 3.26337 5.88474 -6.18836 -0.30362 15.73041 -16.12048 -0.39007 3.30059 8.38944 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:-1.7081,-.4479,-1.5472;-2.5821,.5914,-1.8756;-2.4955,-1.5859,-1.2223;-.9406,-.7886,-2.6947;-.8675,-.0475,-.4476;.7455,2.5066,.3341;-1.516,-.3692,1.2108;1.1702,1.3071,-3.4594;.5804,.5544,-3.3353;-.346,-2.7202,2.2579;-.538,-3.1898,1.3762;.6388,2.0792,-3.1546;-.9601,-1.878,2.2506;-.2,2.572,.0766;-.4711,1.6441,-.0966;-1.7674,-.6623,2.1126;-1.3642,-.003,2.7239;2.1206,.6423,3.1249;1.2018,.8622,3.3732;2.2887,1.1653,2.3208;1.5989,-1.2302,-.4776;2.165,-.5574,-.9196;1.5063,-1.9827,-1.0904;-.9975,-3.8034,.01;-.29,-3.7628,-.6619;-1.6443,-3.1586,-.3095;-1.5653,3.2058,2.3365;-1.0902,3.0299,1.4917;-2.456,2.8698,2.1814;1.967,-1.8369,2.097;1.9736,-1.6361,1.131;2.0177,-.945,2.5287;-.3361,3.362,-2.5297;-1.2249,3.0891,-2.7806;-.2823,3.149,-1.5716;.8293,-3.3603,-2.0743;1.3175,-4.0095,-2.5917;.269,-2.8966,-2.7063;-.542,1.1627,3.6996;-.834,1.1926,4.6164;-.8996,1.9812,3.2709;2.4384,2.1753,.7485;2.9765,2.972,.7987;2.7172,1.7198,-.0759;2.9417,.8294,-1.5557;2.3244,1.0576,-2.3019;.0002,-.512,-.4326;3.8108,.6926,-1.9459;.6489,-2.3574,2.227; 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 2132.8726940681 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 1.841e-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 0.052 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:-1.7081,-.4479,-1.5472;-2.5821,.5914,-1.8756;-2.4955,-1.5859,-1.2223;-.9406,-.7886,-2.6947;-.8675,-.0475,-.4476;.7455,2.5066,.3341;-1.516,-.3692,1.2108;1.1702,1.3071,-3.4594;.5804,.5544,-3.3353;-.346,-2.7202,2.2579;-.538,-3.1898,1.3762;.6388,2.0792,-3.1546;-.9601,-1.878,2.2506;-.2,2.572,.0766;-.4711,1.6441,-.0966;-1.7674,-.6623,2.1126;-1.3642,-.003,2.7239;2.1206,.6423,3.1249;1.2018,.8622,3.3732;2.2887,1.1653,2.3208;1.5989,-1.2302,-.4776;2.165,-.5574,-.9196;1.5063,-1.9827,-1.0904;-.9975,-3.8034,.01;-.29,-3.7628,-.6619;-1.6443,-3.1586,-.3095;-1.5653,3.2058,2.3365;-1.0902,3.0299,1.4917;-2.456,2.8698,2.1814;1.967,-1.8369,2.097;1.9736,-1.6361,1.131;2.0177,-.945,2.5287;-.3361,3.362,-2.5297;-1.2249,3.0891,-2.7806;-.2823,3.149,-1.5716;.8293,-3.3603,-2.0743;1.3175,-4.0095,-2.5917;.269,-2.8966,-2.7063;-.542,1.1627,3.6996;-.834,1.1926,4.6164;-.8996,1.9812,3.2709;2.4384,2.1753,.7485;2.9765,2.972,.7987;2.7172,1.7198,-.0759;2.9417,.8294,-1.5557;2.3244,1.0576,-2.3019;.0002,-.512,-.4326;3.8108,.6926,-1.9459;.6489,-2.3574,2.227; 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 3394 GEPOL Volume 2036.0866 GEPOL Surface-area 1469.2748 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2756040] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36926739 2132.87269407 -3601.24196146 -6285.52628802 2684.28432656 -0.11554887 -2927.48013542 1459.11086802 2.00634523 90.999845756138 90.999845756138 181.999691512276 -94.326212501718 -8.228460514449 -102.554673016166 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 0.691793 -0.405946 -0.425040 -0.427997 -0.802669 0.466970 0.477864 -0.927891 0.457798 -0.916977 0.499153 0.459698 0.497038 -0.933563 0.478628 -0.946029 0.469110 -0.943090 0.459410 0.454407 -0.929162 0.476784 0.471770 -0.913574 0.471275 0.469674 -0.912194 0.469468 0.460455 -0.949895 0.472004 0.465406 -0.912580 0.458626 0.465080 -0.856893 0.485426 0.478153 -0.895915 0.472366 0.473953 -0.891188 0.472040 0.480291 -0.900292 0.478437 0.483436 0.474609 0.499774 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 4.3082 9.4059 9.4250 9.4280 8.8027 0.5330 0.5221 8.9279 0.5422 8.9170 0.5008 0.5403 0.5030 8.9336 0.5214 8.9460 0.5309 8.9431 0.5406 0.5456 8.9292 0.5232 0.5282 8.9136 0.5287 0.5303 8.9122 0.5305 0.5395 8.9499 0.5280 0.5346 8.9126 0.5414 0.5349 8.8569 0.5146 0.5218 8.8959 0.5276 0.5260 8.8912 0.5280 0.5197 8.9003 0.5216 0.5166 0.5254 0.5002 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 0.6918 -0.4059 -0.4250 -0.4280 -0.8027 0.4670 0.4779 -0.9279 0.4578 -0.9170 0.4992 0.4597 0.4970 -0.9336 0.4786 -0.9460 0.4691 -0.9431 0.4594 0.4544 -0.9292 0.4768 0.4718 -0.9136 0.4713 0.4697 -0.9122 0.4695 0.4605 -0.9499 0.4720 0.4654 -0.9126 0.4586 0.4651 -0.8569 0.4854 0.4782 -0.8959 0.4724 0.4740 -0.8912 0.4720 0.4803 -0.9003 0.4784 0.4834 0.4746 0.4998 3.6721 0.9904 0.9767 0.9755 1.8520 0.8063 0.7919 1.6205 0.7979 1.6595 0.7786 0.8169 0.7794 1.6650 0.7905 1.6193 0.8078 1.6039 0.8110 0.8142 1.6678 0.7965 0.7959 1.6538 0.7975 0.7908 1.6385 0.8027 0.7729 1.6166 0.8003 0.8137 1.6356 0.7764 0.8083 1.7397 0.7504 0.7644 1.6996 0.7618 0.8003 1.7024 0.7619 0.7888 1.6958 0.7966 0.7863 0.7603 0.7747 3.6721 0.9904 0.9767 0.9755 1.8520 0.8063 0.7919 1.6205 0.7979 1.6595 0.7786 0.8169 0.7794 1.6650 0.7905 1.6193 0.8078 1.6039 0.8110 0.8142 1.6678 0.7965 0.7959 1.6538 0.7975 0.7908 1.6385 0.8027 0.7729 1.6166 0.8003 0.8137 1.6356 0.7764 0.8083 1.7397 0.7504 0.7644 1.6996 0.7618 0.8003 1.7024 0.7619 0.7888 1.6958 0.7966 0.7863 0.7603 0.7747 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9552 0.8677 0.8523 0.9032 0.1269 0.1329 0.6244 0.6589 0.1448 0.6566 0.7352 0.6530 0.1835 0.5694 0.5246 0.4984 0.2087 0.1653 0.2535 0.6480 0.1471 0.1463 0.6497 0.1542 0.6841 0.6991 0.1781 0.1265 0.1140 0.6377 0.6725 0.1469 0.1481 0.1526 0.1177 0.6829 0.7127 0.1145 0.6555 0.7723 0.1782 0.6506 0.6351 0.2750 0.7715 0.6610 0.7483 0.7360 0.7598 0.6187 0.7607 0.6474 0.1363 0.6093 0.7577 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024290556 -1468.215986390304 20.90630 -17.63405 3.27225 5.84091 -6.13494 -0.29404 15.77276 -16.15733 -0.38457 3.30787 8.40793 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:-1.7217,-.4402,-1.5534;-2.5894,.6127,-1.8575;-2.5149,-1.5827,-1.2499;-.9599,-.7663,-2.7065;-.8809,-.0658,-.4477;.7444,2.4887,.3334;-1.5158,-.3743,1.2022;1.155,1.2946,-3.4456;.5683,.5423,-3.3043;-.3507,-2.7197,2.2529;-.5433,-3.1881,1.3711;.6251,2.0706,-3.148;-.9627,-1.8747,2.2471;-.2011,2.5552,.0728;-.4746,1.6286,-.0985;-1.7635,-.6597,2.1084;-1.3586,.0028,2.7148;2.1142,.6355,3.1243;1.1963,.857,3.376;2.2845,1.1626,2.3235;1.5956,-1.2265,-.4888;2.1665,-.554,-.9245;1.5189,-1.9851,-1.0961;-.9966,-3.8012,.002;-.2825,-3.7655,-.6629;-1.6429,-3.1598,-.3231;-1.519,3.2265,2.3397;-1.071,3.0229,1.4844;-2.4356,2.9442,2.2133;1.9633,-1.8383,2.0893;1.9686,-1.6349,1.124;2.0132,-.9468,2.5229;-.3429,3.3576,-2.5267;-1.2337,3.0941,-2.7806;-.2895,3.139,-1.5698;.8629,-3.384,-2.066;1.3615,-4.0278,-2.5808;.2993,-2.9319,-2.7031;-.5382,1.1671,3.6996;-.8382,1.1951,4.6138;-.8859,1.9896,3.2701;2.4289,2.1782,.7557;2.9582,2.9809,.806;2.7139,1.7251,-.0681;2.9407,.8388,-1.5479;2.3184,1.0619,-2.2909;-.0088,-.5208,-.4471;3.8094,.7081,-1.9411;.6445,-2.3588,2.2214; 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 2132.9080484361 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 1.828e-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 0.058 sec Total time needed 0.086 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:-1.7217,-.4402,-1.5534;-2.5894,.6127,-1.8575;-2.5149,-1.5827,-1.2499;-.9599,-.7663,-2.7065;-.8809,-.0658,-.4477;.7444,2.4887,.3334;-1.5158,-.3743,1.2022;1.155,1.2946,-3.4456;.5683,.5423,-3.3043;-.3507,-2.7197,2.2529;-.5433,-3.1881,1.3711;.6251,2.0706,-3.148;-.9627,-1.8747,2.2471;-.2011,2.5552,.0728;-.4746,1.6286,-.0985;-1.7635,-.6597,2.1084;-1.3586,.0028,2.7148;2.1142,.6355,3.1243;1.1963,.857,3.376;2.2845,1.1626,2.3235;1.5956,-1.2265,-.4888;2.1665,-.554,-.9245;1.5189,-1.9851,-1.0961;-.9966,-3.8012,.002;-.2825,-3.7655,-.6629;-1.6429,-3.1598,-.3231;-1.519,3.2265,2.3397;-1.071,3.0229,1.4844;-2.4356,2.9442,2.2133;1.9633,-1.8383,2.0893;1.9686,-1.6349,1.124;2.0132,-.9468,2.5229;-.3429,3.3576,-2.5267;-1.2337,3.0941,-2.7806;-.2895,3.139,-1.5698;.8629,-3.384,-2.066;1.3615,-4.0278,-2.5808;.2993,-2.9319,-2.7031;-.5382,1.1671,3.6996;-.8382,1.1951,4.6138;-.8859,1.9896,3.2701;2.4289,2.1782,.7557;2.9582,2.9809,.806;2.7139,1.7251,-.0681;2.9407,.8388,-1.5479;2.3184,1.0619,-2.2909;-.0088,-.5208,-.4471;3.8094,.7081,-1.9411;.6445,-2.3588,2.2214; 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 3401 GEPOL Volume 2036.4020 GEPOL Surface-area 1471.8177 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2757322] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36933801 2132.90804844 -3601.27738644 -6285.65170734 2684.37432089 -0.11637960 -2927.47673484 1459.10739683 2.00634768 90.999843879649 90.999843879649 181.999687759298 -94.326570845889 -8.228790764852 -102.555361610741 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 0.691084 -0.406697 -0.426581 -0.426515 -0.802152 0.467823 0.478921 -0.929738 0.458047 -0.917200 0.499136 0.459393 0.497028 -0.934364 0.479316 -0.946907 0.468995 -0.943818 0.459806 0.454559 -0.928895 0.476735 0.471590 -0.912868 0.471340 0.469733 -0.912907 0.469998 0.460474 -0.950077 0.471534 0.465486 -0.912747 0.458634 0.465510 -0.856016 0.485413 0.478592 -0.896777 0.472294 0.474246 -0.890967 0.472389 0.480727 -0.900270 0.478462 0.483815 0.474846 0.499573 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 4.3089 9.4067 9.4266 9.4265 8.8022 0.5322 0.5211 8.9297 0.5420 8.9172 0.5009 0.5406 0.5030 8.9344 0.5207 8.9469 0.5310 8.9438 0.5402 0.5454 8.9289 0.5233 0.5284 8.9129 0.5287 0.5303 8.9129 0.5300 0.5395 8.9501 0.5285 0.5345 8.9127 0.5414 0.5345 8.8560 0.5146 0.5214 8.8968 0.5277 0.5258 8.8910 0.5276 0.5193 8.9003 0.5215 0.5162 0.5252 0.5004 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 0.6911 -0.4067 -0.4266 -0.4265 -0.8022 0.4678 0.4789 -0.9297 0.4580 -0.9172 0.4991 0.4594 0.4970 -0.9344 0.4793 -0.9469 0.4690 -0.9438 0.4598 0.4546 -0.9289 0.4767 0.4716 -0.9129 0.4713 0.4697 -0.9129 0.4700 0.4605 -0.9501 0.4715 0.4655 -0.9127 0.4586 0.4655 -0.8560 0.4854 0.4786 -0.8968 0.4723 0.4742 -0.8910 0.4724 0.4807 -0.9003 0.4785 0.4838 0.4748 0.4996 3.6734 0.9895 0.9741 0.9777 1.8526 0.8056 0.7911 1.6184 0.7988 1.6592 0.7786 0.8172 0.7792 1.6644 0.7898 1.6184 0.8079 1.6032 0.8109 0.8140 1.6679 0.7965 0.7960 1.6541 0.7975 0.7904 1.6373 0.8020 0.7729 1.6162 0.8008 0.8136 1.6355 0.7765 0.8078 1.7406 0.7503 0.7626 1.6985 0.7619 0.8002 1.7034 0.7616 0.7883 1.6960 0.7967 0.7862 0.7602 0.7749 3.6734 0.9895 0.9741 0.9777 1.8526 0.8056 0.7911 1.6184 0.7988 1.6592 0.7786 0.8172 0.7792 1.6644 0.7898 1.6184 0.8079 1.6032 0.8109 0.8140 1.6679 0.7965 0.7960 1.6541 0.7975 0.7904 1.6373 0.8020 0.7729 1.6162 0.8008 0.8136 1.6355 0.7765 0.8078 1.7406 0.7503 0.7626 1.6985 0.7619 0.8002 1.7034 0.7616 0.7883 1.6960 0.7967 0.7862 0.7602 0.7749 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9540 0.8674 0.8552 0.9032 0.1290 0.1321 0.6238 0.6559 0.1469 0.6536 0.7325 0.6530 0.1834 0.5701 0.5230 0.4990 0.2080 0.1657 0.2550 0.6480 0.1489 0.1461 0.6503 0.1536 0.6825 0.6991 0.1787 0.1278 0.1138 0.6377 0.6728 0.1468 0.1485 0.1528 0.1176 0.6833 0.7138 0.1139 0.6526 0.7723 0.1799 0.6512 0.6344 0.2746 0.7714 0.6605 0.7483 0.7385 0.7598 0.6167 0.7604 0.6467 0.1365 0.6094 0.7575 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024299547 -1468.216146123595 21.03853 -17.74767 3.29086 5.74995 -6.02590 -0.27595 15.85007 -16.21577 -0.36570 3.32260 8.44537 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:-1.7219,-.4409,-1.5522;-2.5852,.6151,-1.858;-2.5194,-1.5788,-1.2451;-.9617,-.7713,-2.7055;-.8781,-.0677,-.4475;.7429,2.4886,.3325;-1.5144,-.3744,1.2016;1.1537,1.2943,-3.4437;.5658,.5425,-3.3038;-.3517,-2.7205,2.2519;-.5443,-3.1883,1.3698;.6236,2.0704,-3.1466;-.9639,-1.8752,2.2461;-.2034,2.5539,.0741;-.4765,1.6267,-.0963;-1.7636,-.6601,2.1073;-1.3584,.0011,2.7147;2.1134,.6342,3.1243;1.1954,.8558,3.376;2.2832,1.1619,2.3238;1.5958,-1.2272,-.4897;2.1664,-.5536,-.9243;1.5198,-1.9851,-1.098;-.9971,-3.8014,.0001;-.2823,-3.7672,-.6638;-1.6416,-3.1585,-.3263;-1.5167,3.2325,2.3419;-1.0633,3.0328,1.4902;-2.4265,2.9463,2.208;1.9623,-1.8387,2.088;1.9679,-1.6353,1.1228;2.0122,-.9473,2.522;-.345,3.3581,-2.5258;-1.2356,3.0942,-2.7796;-.292,3.1391,-1.5689;.8649,-3.3853,-2.0658;1.3677,-4.0307,-2.5744;.3028,-2.9382,-2.7081;-.5396,1.1675,3.6981;-.839,1.196,4.6126;-.885,1.9919,3.269;2.4266,2.1781,.756;2.9538,2.9821,.8067;2.7128,1.7259,-.0679;2.9408,.8402,-1.5475;2.3182,1.0626,-2.2906;-.0072,-.5249,-.447;3.8095,.7108,-1.9411;.6435,-2.3595,2.22; 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 2132.9995746500 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 1.829e-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 0.040 sec Total time needed 0.069 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:-1.7219,-.4409,-1.5522;-2.5852,.6151,-1.858;-2.5194,-1.5788,-1.2451;-.9617,-.7713,-2.7055;-.8781,-.0677,-.4475;.7429,2.4886,.3325;-1.5144,-.3744,1.2016;1.1537,1.2943,-3.4437;.5658,.5425,-3.3038;-.3517,-2.7205,2.2519;-.5443,-3.1883,1.3698;.6236,2.0704,-3.1466;-.9639,-1.8752,2.2461;-.2034,2.5539,.0741;-.4765,1.6267,-.0963;-1.7636,-.6601,2.1073;-1.3584,.0011,2.7147;2.1134,.6342,3.1243;1.1954,.8558,3.376;2.2832,1.1619,2.3238;1.5958,-1.2272,-.4897;2.1664,-.5536,-.9243;1.5198,-1.9851,-1.098;-.9971,-3.8014,.0001;-.2823,-3.7672,-.6638;-1.6416,-3.1585,-.3263;-1.5167,3.2325,2.3419;-1.0633,3.0328,1.4902;-2.4265,2.9463,2.208;1.9623,-1.8387,2.088;1.9679,-1.6353,1.1228;2.0122,-.9473,2.522;-.345,3.3581,-2.5258;-1.2356,3.0942,-2.7796;-.292,3.1391,-1.5689;.8649,-3.3853,-2.0658;1.3677,-4.0307,-2.5744;.3028,-2.9382,-2.7081;-.5396,1.1675,3.6981;-.839,1.196,4.6126;-.885,1.9919,3.269;2.4266,2.1781,.756;2.9538,2.9821,.8067;2.7128,1.7259,-.0679;2.9408,.8402,-1.5475;2.3182,1.0626,-2.2906;-.0072,-.5249,-.447;3.8095,.7108,-1.9411;.6435,-2.3595,2.22; 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 3401 GEPOL Volume 2036.1078 GEPOL Surface-area 1471.6497 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2758665] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36936007 2132.99957465 -3601.36893472 -6285.84246999 2684.47353527 -0.11631470 -2927.49079494 1459.12143487 2.00633801 90.999847840022 90.999847840022 181.999695680044 -94.327989064853 -8.228874313826 -102.556863378679 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 0.691570 -0.406820 -0.426452 -0.426689 -0.802684 0.467691 0.478929 -0.929530 0.458097 -0.917233 0.499072 0.459398 0.497044 -0.934259 0.479105 -0.946976 0.469084 -0.943711 0.459758 0.454545 -0.928878 0.476711 0.471704 -0.912703 0.471279 0.469741 -0.913634 0.470241 0.460773 -0.950201 0.471581 0.465484 -0.912790 0.458612 0.465412 -0.856027 0.485419 0.478736 -0.896524 0.472266 0.474345 -0.891001 0.472375 0.480738 -0.900229 0.478478 0.483829 0.474782 0.499543 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 4.3084 9.4068 9.4265 9.4267 8.8027 0.5323 0.5211 8.9295 0.5419 8.9172 0.5009 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1.8519 0.8057 0.7911 1.6186 0.7987 1.6592 0.7787 0.8172 0.7791 1.6646 0.7901 1.6183 0.8078 1.6034 0.8109 0.8140 1.6681 0.7966 0.7959 1.6543 0.7975 0.7904 1.6366 0.8020 0.7726 1.6160 0.8007 0.8136 1.6354 0.7765 0.8079 1.7407 0.7503 0.7624 1.6989 0.7619 0.7999 1.7034 0.7616 0.7883 1.6960 0.7966 0.7862 0.7602 0.7750 3.6729 0.9894 0.9743 0.9774 1.8519 0.8057 0.7911 1.6186 0.7987 1.6592 0.7787 0.8172 0.7791 1.6646 0.7901 1.6183 0.8078 1.6034 0.8109 0.8140 1.6681 0.7966 0.7959 1.6543 0.7975 0.7904 1.6366 0.8020 0.7726 1.6160 0.8007 0.8136 1.6354 0.7765 0.8079 1.7407 0.7503 0.7624 1.6989 0.7619 0.7999 1.7034 0.7616 0.7883 1.6960 0.7966 0.7862 0.7602 0.7750 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9538 0.8677 0.8554 0.9023 0.1292 0.1322 0.6235 0.6559 0.1470 0.6534 0.7326 0.6531 0.1833 0.5701 0.5227 0.4991 0.2080 0.1656 0.2552 0.6482 0.1489 0.1461 0.6502 0.1537 0.6826 0.6991 0.1788 0.1278 0.1138 0.6378 0.6726 0.1468 0.1487 0.1527 0.1177 0.6834 0.7138 0.1138 0.6528 0.7721 0.1793 0.6512 0.6343 0.2745 0.7714 0.6606 0.7483 0.7386 0.7598 0.6170 0.7604 0.6466 0.1366 0.6094 0.7576 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024301815 -1468.216207932206 21.05660 -17.74933 3.30728 5.74787 -6.02953 -0.28166 15.83051 -16.20587 -0.37536 3.34041 8.49064 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:-1.7238,-.4415,-1.5515;-2.5768,.6237,-1.8563;-2.5319,-1.5706,-1.2422;-.9672,-.7768,-2.7059;-.8746,-.0766,-.4463;.7385,2.4834,.3311;-1.5118,-.3772,1.1977;1.146,1.2907,-3.436;.5563,.5402,-3.2949;-.3551,-2.7226,2.248;-.5479,-3.1887,1.3651;.6161,2.0681,-3.1412;-.9672,-1.8759,2.2427;-.2083,2.5462,.0736;-.481,1.6176,-.0936;-1.7634,-.6614,2.1036;-1.358,-.0007,2.7112;2.1098,.6293,3.1243;1.1918,.8513,3.3763;2.2788,1.1592,2.3249;1.5961,-1.2285,-.4943;2.1666,-.5526,-.9257;1.5249,-1.9863,-1.1032;-.9977,-3.8022,-.0067;-.2797,-3.7713,-.6671;-1.6382,-3.1565,-.3367;-1.4886,3.2537,2.3494;-1.0491,3.0452,1.4923;-2.4068,2.9969,2.2196;1.959,-1.8402,2.0833;1.9649,-1.6365,1.1183;2.0084,-.9492,2.5184;-.3525,3.3589,-2.5239;-1.2432,3.0958,-2.7764;-.299,3.1382,-1.5674;.8792,-3.3953,-2.0629;1.3938,-4.0428,-2.557;.32,-2.9619,-2.7181;-.5419,1.167,3.6951;-.8419,1.1967,4.6094;-.8801,1.9959,3.2665;2.4184,2.1789,.7583;2.939,2.987,.8101;2.7087,1.7289,-.0655;2.9402,.8463,-1.5447;2.3152,1.0654,-2.2873;-.0045,-.5354,-.4493;3.8088,.7213,-1.94;.6399,-2.3623,2.215; 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 2133.2026495914 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 1.827e-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 0.059 sec Total time needed 0.087 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:-1.7238,-.4415,-1.5515;-2.5768,.6237,-1.8563;-2.5319,-1.5706,-1.2422;-.9672,-.7768,-2.7059;-.8746,-.0766,-.4463;.7385,2.4834,.3311;-1.5118,-.3772,1.1977;1.146,1.2907,-3.436;.5563,.5402,-3.2949;-.3551,-2.7226,2.248;-.5479,-3.1887,1.3651;.6161,2.0681,-3.1412;-.9672,-1.8759,2.2427;-.2083,2.5462,.0736;-.481,1.6176,-.0936;-1.7634,-.6614,2.1036;-1.358,-.0007,2.7112;2.1098,.6293,3.1243;1.1918,.8513,3.3763;2.2788,1.1592,2.3249;1.5961,-1.2285,-.4943;2.1666,-.5526,-.9257;1.5249,-1.9863,-1.1032;-.9977,-3.8022,-.0067;-.2797,-3.7713,-.6671;-1.6382,-3.1565,-.3367;-1.4886,3.2537,2.3494;-1.0491,3.0452,1.4923;-2.4068,2.9969,2.2196;1.959,-1.8402,2.0833;1.9649,-1.6365,1.1183;2.0084,-.9492,2.5184;-.3525,3.3589,-2.5239;-1.2432,3.0958,-2.7764;-.299,3.1382,-1.5674;.8792,-3.3953,-2.0629;1.3938,-4.0428,-2.557;.32,-2.9619,-2.7181;-.5419,1.167,3.6951;-.8419,1.1967,4.6094;-.8801,1.9959,3.2665;2.4184,2.1789,.7583;2.939,2.987,.8101;2.7087,1.7289,-.0655;2.9402,.8463,-1.5447;2.3152,1.0654,-2.2873;-.0045,-.5354,-.4493;3.8088,.7213,-1.94;.6399,-2.3623,2.215; 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 3402 GEPOL Volume 2036.0655 GEPOL Surface-area 1471.8629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2759860] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36940626 2133.20264959 -3601.57205585 -6286.30753699 2684.73548114 -0.11639508 -2927.48529343 1459.11588717 2.00634187 90.999857793207 90.999857793207 181.999715586415 -94.327400782424 -8.228962820217 -102.556363602642 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 0.692667 -0.407246 -0.425920 -0.426787 -0.804622 0.467808 0.479287 -0.929670 0.458348 -0.917329 0.498903 0.459253 0.497036 -0.934874 0.479232 -0.947287 0.469293 -0.943677 0.459772 0.454526 -0.928693 0.476648 0.471957 -0.912504 0.471242 0.469811 -0.913377 0.470284 0.460808 -0.950540 0.471609 0.465476 -0.912765 0.458445 0.465344 -0.855533 0.485451 0.478975 -0.896792 0.472244 0.474234 -0.890974 0.472432 0.480862 -0.900360 0.478575 0.484260 0.474771 0.499396 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 4.3073 9.4072 9.4259 9.4268 8.8046 0.5322 0.5207 8.9297 0.5417 8.9173 0.5011 0.5407 0.5030 8.9349 0.5208 8.9473 0.5307 8.9437 0.5402 0.5455 8.9287 0.5234 0.5280 8.9125 0.5288 0.5302 8.9134 0.5297 0.5392 8.9505 0.5284 0.5345 8.9128 0.5416 0.5347 8.8555 0.5145 0.5210 8.8968 0.5278 0.5258 8.8910 0.5276 0.5191 8.9004 0.5214 0.5157 0.5252 0.5006 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 0.6927 -0.4072 -0.4259 -0.4268 -0.8046 0.4678 0.4793 -0.9297 0.4583 -0.9173 0.4989 0.4593 0.4970 -0.9349 0.4792 -0.9473 0.4693 -0.9437 0.4598 0.4545 -0.9287 0.4766 0.4720 -0.9125 0.4712 0.4698 -0.9134 0.4703 0.4608 -0.9505 0.4716 0.4655 -0.9128 0.4584 0.4653 -0.8555 0.4855 0.4790 -0.8968 0.4722 0.4742 -0.8910 0.4724 0.4809 -0.9004 0.4786 0.4843 0.4748 0.4994 3.6719 0.9889 0.9751 0.9773 1.8496 0.8055 0.7909 1.6185 0.7986 1.6591 0.7789 0.8173 0.7790 1.6639 0.7900 1.6182 0.8076 1.6035 0.8109 0.8140 1.6685 0.7967 0.7956 1.6544 0.7975 0.7902 1.6372 0.8019 0.7724 1.6155 0.8007 0.8136 1.6355 0.7768 0.8080 1.7414 0.7502 0.7616 1.6986 0.7619 0.8001 1.7036 0.7616 0.7882 1.6960 0.7964 0.7860 0.7602 0.7751 3.6719 0.9889 0.9751 0.9773 1.8496 0.8055 0.7909 1.6185 0.7986 1.6591 0.7789 0.8173 0.7790 1.6639 0.7900 1.6182 0.8076 1.6035 0.8109 0.8140 1.6685 0.7967 0.7956 1.6544 0.7975 0.7902 1.6372 0.8019 0.7724 1.6155 0.8007 0.8136 1.6355 0.7768 0.8080 1.7414 0.7502 0.7616 1.6986 0.7619 0.8001 1.7036 0.7616 0.7882 1.6960 0.7964 0.7860 0.7602 0.7751 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9530 0.8689 0.8563 0.8996 0.1302 0.1324 0.6223 0.6550 0.1477 0.6520 0.7320 0.6533 0.1832 0.5706 0.5216 0.4996 0.2078 0.1655 0.2562 0.6480 0.1491 0.1461 0.6502 0.1535 0.6823 0.6993 0.1790 0.1282 0.1136 0.6380 0.6721 0.1467 0.1495 0.1525 0.1180 0.6836 0.7139 0.1137 0.6526 0.7722 0.1801 0.6511 0.6341 0.2742 0.7715 0.6607 0.7482 0.7395 0.7598 0.6164 0.7603 0.6462 0.1369 0.6093 0.7576 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024308044 -1468.216287207990 21.08302 -17.77004 3.31298 5.74104 -6.01606 -0.27502 15.81786 -16.20235 -0.38449 3.34654 8.50622 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:-1.7179,-.4438,-1.5501;-2.5589,.6276,-1.8669;-2.5382,-1.5594,-1.2311;-.961,-.7936,-2.7009;-.8651,-.079,-.4451;.7324,2.4823,.3293;-1.5084,-.3808,1.1941;1.1382,1.2896,-3.4296;.5483,.5389,-3.2884;-.3586,-2.7269,2.2441;-.5512,-3.192,1.3607;.6071,2.0666,-3.1362;-.9712,-1.8791,2.2382;-.2153,2.5424,.075;-.4866,1.612,-.0887;-1.7645,-.6653,2.099;-1.3626,-.0036,2.708;2.106,.6243,3.1237;1.1875,.8458,3.3746;2.2738,1.1556,2.325;1.5976,-1.2318,-.4982;2.1667,-.5539,-.9281;1.5258,-1.9878,-1.1094;-1,-3.8039,-.014;-.2797,-3.7744,-.6718;-1.6349,-3.1526,-.3447;-1.4609,3.2791,2.3618;-1.0325,3.0639,1.5007;-2.3868,3.0508,2.2296;1.9556,-1.8433,2.0787;1.9623,-1.6393,1.1136;2.0054,-.9528,2.515;-.363,3.3608,-2.5207;-1.2531,3.0954,-2.7719;-.3094,3.1394,-1.5645;.8874,-3.4015,-2.0608;1.4173,-4.0555,-2.5304;.3369,-2.9862,-2.7358;-.5478,1.1644,3.6895;-.8436,1.1956,4.6051;-.8782,1.9993,3.2649;2.4102,2.1791,.7587;2.9243,2.9911,.8119;2.7029,1.7322,-.066;2.9379,.8512,-1.5443;2.3102,1.0688,-2.2856;.0036,-.5419,-.4463;3.8063,.7317,-1.9422;.6359,-2.3662,2.2102; 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 2133.7576270532 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 1.826e-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 0.097 sec Total time needed 0.127 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:-1.7179,-.4438,-1.5501;-2.5589,.6276,-1.8669;-2.5382,-1.5594,-1.2311;-.961,-.7936,-2.7009;-.8651,-.079,-.4451;.7324,2.4823,.3293;-1.5084,-.3808,1.1941;1.1382,1.2896,-3.4296;.5483,.5389,-3.2884;-.3586,-2.7269,2.2441;-.5512,-3.192,1.3607;.6071,2.0666,-3.1362;-.9712,-1.8791,2.2382;-.2153,2.5424,.075;-.4866,1.612,-.0887;-1.7645,-.6653,2.099;-1.3626,-.0036,2.708;2.106,.6243,3.1237;1.1875,.8458,3.3746;2.2738,1.1556,2.325;1.5976,-1.2318,-.4982;2.1667,-.5539,-.9281;1.5258,-1.9878,-1.1094;-1,-3.8039,-.014;-.2797,-3.7744,-.6718;-1.6349,-3.1526,-.3447;-1.4609,3.2791,2.3618;-1.0325,3.0639,1.5007;-2.3868,3.0508,2.2296;1.9556,-1.8433,2.0787;1.9623,-1.6393,1.1136;2.0054,-.9528,2.515;-.363,3.3608,-2.5207;-1.2531,3.0954,-2.7719;-.3094,3.1394,-1.5645;.8874,-3.4015,-2.0608;1.4173,-4.0555,-2.5304;.3369,-2.9862,-2.7358;-.5478,1.1644,3.6895;-.8436,1.1956,4.6051;-.8782,1.9993,3.2649;2.4102,2.1791,.7587;2.9243,2.9911,.8119;2.7029,1.7322,-.066;2.9379,.8512,-1.5443;2.3102,1.0688,-2.2856;.0036,-.5419,-.4463;3.8063,.7317,-1.9422;.6359,-2.3662,2.2102; 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 3400 GEPOL Volume 2035.4588 GEPOL Surface-area 1470.9490 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2761064] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.7s -1468.36952883 2133.75762705 -3602.12715588 -6287.48789114 2685.36073526 -0.11624580 -2927.47573923 1459.10621041 2.00634863 90.999869006777 90.999869006777 181.999738013554 -94.326131626237 -8.229026161070 -102.555157787307 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 0.693719 -0.407325 -0.424650 -0.427383 -0.806975 0.467663 0.479480 -0.929573 0.458799 -0.917278 0.498673 0.459135 0.497059 -0.935493 0.479397 -0.947492 0.469615 -0.943374 0.459616 0.454441 -0.928742 0.476575 0.472423 -0.912642 0.471194 0.469879 -0.913035 0.470183 0.460776 -0.950837 0.471752 0.465430 -0.912798 0.458173 0.465175 -0.854873 0.485503 0.479274 -0.896787 0.472208 0.474132 -0.891058 0.472402 0.480852 -0.900500 0.478642 0.484735 0.474656 0.499253 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 4.3063 9.4073 9.4246 9.4274 8.8070 0.5323 0.5205 8.9296 0.5412 8.9173 0.5013 0.5409 0.5029 8.9355 0.5206 8.9475 0.5304 8.9434 0.5404 0.5456 8.9287 0.5234 0.5276 8.9126 0.5288 0.5301 8.9130 0.5298 0.5392 8.9508 0.5282 0.5346 8.9128 0.5418 0.5348 8.8549 0.5145 0.5207 8.8968 0.5278 0.5259 8.8911 0.5276 0.5191 8.9005 0.5214 0.5153 0.5253 0.5007 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 0.6937 -0.4073 -0.4246 -0.4274 -0.8070 0.4677 0.4795 -0.9296 0.4588 -0.9173 0.4987 0.4591 0.4971 -0.9355 0.4794 -0.9475 0.4696 -0.9434 0.4596 0.4544 -0.9287 0.4766 0.4724 -0.9126 0.4712 0.4699 -0.9130 0.4702 0.4608 -0.9508 0.4718 0.4654 -0.9128 0.4582 0.4652 -0.8549 0.4855 0.4793 -0.8968 0.4722 0.4741 -0.8911 0.4724 0.4809 -0.9005 0.4786 0.4847 0.4747 0.4993 3.6710 0.9890 0.9770 0.9766 1.8469 0.8055 0.7907 1.6188 0.7983 1.6593 0.7791 0.8174 0.7787 1.6632 0.7900 1.6182 0.8072 1.6039 0.8111 0.8139 1.6688 0.7968 0.7953 1.6543 0.7976 0.7901 1.6378 0.8019 0.7723 1.6151 0.8005 0.8137 1.6353 0.7772 0.8082 1.7426 0.7500 0.7611 1.6986 0.7619 0.8003 1.7034 0.7616 0.7883 1.6958 0.7962 0.7855 0.7603 0.7754 3.6710 0.9890 0.9770 0.9766 1.8469 0.8055 0.7907 1.6188 0.7983 1.6593 0.7791 0.8174 0.7787 1.6632 0.7900 1.6182 0.8072 1.6039 0.8111 0.8139 1.6688 0.7968 0.7953 1.6543 0.7976 0.7901 1.6378 0.8019 0.7723 1.6151 0.8005 0.8137 1.6353 0.7772 0.8082 1.7426 0.7500 0.7611 1.6986 0.7619 0.8003 1.7034 0.7616 0.7883 1.6958 0.7962 0.7855 0.7603 0.7754 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9526 0.8707 0.8561 0.8965 0.1307 0.1330 0.6210 0.6546 0.1480 0.6512 0.7313 0.6536 0.1833 0.5710 0.5206 0.5001 0.2076 0.1652 0.2570 0.6473 0.1490 0.1461 0.6499 0.1536 0.6824 0.6996 0.1790 0.1283 0.1134 0.6384 0.6711 0.1467 0.1504 0.1522 0.1187 0.6836 0.7138 0.1138 0.6529 0.7724 0.1804 0.6510 0.6341 0.2739 0.7716 0.6609 0.7481 0.7401 0.7598 0.6163 0.7603 0.6459 0.1373 0.6090 0.7577 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024319405 -1468.216329919864 21.03011 -17.72156 3.30855 5.76256 -6.03621 -0.27365 15.80229 -16.19314 -0.39085 3.34278 8.49666 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:-1.7138,-.4422,-1.5517;-2.556,.6274,-1.8711;-2.533,-1.5588,-1.2351;-.9537,-.7909,-2.7007;-.8641,-.0766,-.4448;.7308,2.4824,.3301;-1.5083,-.3824,1.193;1.1347,1.2886,-3.4285;.5464,.5371,-3.2842;-.3593,-2.7287,2.2436;-.552,-3.1938,1.3604;.6037,2.0656,-3.135;-.9713,-1.8803,2.2377;-.217,2.5435,.0766;-.4882,1.6132,-.0879;-1.7644,-.6672,2.0979;-1.3637,-.0042,2.7067;2.1046,.6231,3.1229;1.1859,.8445,3.3731;2.2728,1.1544,2.3243;1.5978,-1.2326,-.4989;2.1673,-.5557,-.9295;1.5246,-1.9892,-1.1097;-1.001,-3.8041,-.0153;-.2806,-3.7733,-.6731;-1.6361,-3.1527,-.3449;-1.4552,3.2869,2.3655;-1.0283,3.0677,1.5046;-2.3818,3.0619,2.2352;1.9551,-1.845,2.078;1.9619,-1.6411,1.1128;2.0044,-.9546,2.5142;-.3667,3.3602,-2.5194;-1.2569,3.0942,-2.7706;-.3127,3.1384,-1.5632;.8897,-3.4037,-2.0588;1.4216,-4.0591,-2.523;.3426,-2.9915,-2.7374;-.5501,1.1647,3.687;-.8447,1.195,4.6032;-.8776,2.0017,3.2651;2.409,2.1793,.758;2.923,2.9913,.811;2.7014,1.7324,-.0668;2.9362,.8514,-1.5452;2.3074,1.0688,-2.2857;.0062,-.5375,-.4465;3.8043,.7335,-1.944;.6352,-2.3684,2.2098; 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 2133.9982087187 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 1.825e-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 0.075 sec Total time needed 0.105 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:-1.7138,-.4422,-1.5517;-2.556,.6274,-1.8711;-2.533,-1.5588,-1.2351;-.9537,-.7909,-2.7007;-.8641,-.0766,-.4448;.7308,2.4824,.3301;-1.5083,-.3824,1.193;1.1347,1.2886,-3.4285;.5464,.5371,-3.2842;-.3593,-2.7287,2.2436;-.552,-3.1938,1.3604;.6037,2.0656,-3.135;-.9713,-1.8803,2.2377;-.217,2.5435,.0766;-.4882,1.6132,-.0879;-1.7644,-.6672,2.0979;-1.3637,-.0042,2.7067;2.1046,.6231,3.1229;1.1859,.8445,3.3731;2.2728,1.1544,2.3243;1.5978,-1.2326,-.4989;2.1673,-.5557,-.9295;1.5246,-1.9892,-1.1097;-1.001,-3.8041,-.0153;-.2806,-3.7733,-.6731;-1.6361,-3.1527,-.3449;-1.4552,3.2869,2.3655;-1.0283,3.0677,1.5046;-2.3818,3.0619,2.2352;1.9551,-1.845,2.078;1.9619,-1.6411,1.1128;2.0044,-.9546,2.5142;-.3667,3.3602,-2.5194;-1.2569,3.0942,-2.7706;-.3127,3.1384,-1.5632;.8897,-3.4037,-2.0588;1.4216,-4.0591,-2.523;.3426,-2.9915,-2.7374;-.5501,1.1647,3.687;-.8447,1.195,4.6032;-.8776,2.0017,3.2651;2.409,2.1793,.758;2.923,2.9913,.811;2.7014,1.7324,-.0668;2.9362,.8514,-1.5452;2.3074,1.0688,-2.2857;.0062,-.5375,-.4465;3.8043,.7335,-1.944;.6352,-2.3684,2.2098; 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 3401 GEPOL Volume 2035.3873 GEPOL Surface-area 1470.6735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2762350] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36965153 2133.99820872 -3602.36786024 -6287.96644339 2685.59858315 -0.11624753 -2927.47859410 1459.10894257 2.00634682 90.999865077304 90.999865077304 181.999730154608 -94.326492783386 -8.229133025697 -102.555625809084 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 0.693399 -0.407205 -0.424380 -0.427311 -0.806885 0.467643 0.479502 -0.929876 0.458845 -0.917251 0.498639 0.459091 0.497064 -0.935571 0.479423 -0.947519 0.469679 -0.943309 0.459610 0.454423 -0.928827 0.476580 0.472533 -0.912720 0.471250 0.469823 -0.913012 0.470180 0.460663 -0.950812 0.471754 0.465418 -0.912816 0.458138 0.465148 -0.854727 0.485530 0.479389 -0.896745 0.472238 0.474099 -0.891088 0.472401 0.480827 -0.900479 0.478589 0.484789 0.474620 0.499242 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 4.3066 9.4072 9.4244 9.4273 8.8069 0.5324 0.5205 8.9299 0.5412 8.9173 0.5014 0.5409 0.5029 8.9356 0.5206 8.9475 0.5303 8.9433 0.5404 0.5456 8.9288 0.5234 0.5275 8.9127 0.5287 0.5302 8.9130 0.5298 0.5393 8.9508 0.5282 0.5346 8.9128 0.5419 0.5349 8.8547 0.5145 0.5206 8.8967 0.5278 0.5259 8.8911 0.5276 0.5192 8.9005 0.5214 0.5152 0.5254 0.5008 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 0.6934 -0.4072 -0.4244 -0.4273 -0.8069 0.4676 0.4795 -0.9299 0.4588 -0.9173 0.4986 0.4591 0.4971 -0.9356 0.4794 -0.9475 0.4697 -0.9433 0.4596 0.4544 -0.9288 0.4766 0.4725 -0.9127 0.4713 0.4698 -0.9130 0.4702 0.4607 -0.9508 0.4718 0.4654 -0.9128 0.4581 0.4651 -0.8547 0.4855 0.4794 -0.8967 0.4722 0.4741 -0.8911 0.4724 0.4808 -0.9005 0.4786 0.4848 0.4746 0.4992 3.6714 0.9892 0.9773 0.9769 1.8471 0.8056 0.7906 1.6184 0.7986 1.6593 0.7792 0.8175 0.7787 1.6632 0.7900 1.6182 0.8071 1.6039 0.8111 0.8140 1.6687 0.7968 0.7952 1.6542 0.7975 0.7901 1.6378 0.8019 0.7724 1.6151 0.8005 0.8137 1.6353 0.7772 0.8082 1.7429 0.7500 0.7609 1.6987 0.7619 0.8003 1.7033 0.7616 0.7883 1.6958 0.7962 0.7854 0.7604 0.7754 3.6714 0.9892 0.9773 0.9769 1.8471 0.8056 0.7906 1.6184 0.7986 1.6593 0.7792 0.8175 0.7787 1.6632 0.7900 1.6182 0.8071 1.6039 0.8111 0.8140 1.6687 0.7968 0.7952 1.6542 0.7975 0.7901 1.6378 0.8019 0.7724 1.6151 0.8005 0.8137 1.6353 0.7772 0.8082 1.7429 0.7500 0.7609 1.6987 0.7619 0.8003 1.7033 0.7616 0.7883 1.6958 0.7962 0.7854 0.7604 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9527 0.8711 0.8556 0.8965 0.1308 0.1332 0.6209 0.6546 0.1481 0.6512 0.7305 0.6537 0.1834 0.5712 0.5204 0.5002 0.2075 0.1652 0.2572 0.6471 0.1490 0.1462 0.6499 0.1536 0.6825 0.6997 0.1788 0.1282 0.1133 0.6385 0.6708 0.1467 0.1504 0.1521 0.1188 0.6835 0.7139 0.1139 0.6528 0.7725 0.1803 0.6510 0.6342 0.2738 0.7716 0.6608 0.7481 0.7402 0.7598 0.6164 0.7603 0.6459 0.1373 0.6089 0.7577 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024324218 -1468.216359354003 20.98841 -17.68239 3.30601 5.74757 -6.03112 -0.28355 15.83029 -16.20947 -0.37918 3.33975 8.48896 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:-1.706,-.4406,-1.5539;-2.551,.6249,-1.8789;-2.5225,-1.5578,-1.2355;-.9443,-.7937,-2.7007;-.8592,-.0686,-.4477;.7298,2.4883,.3323;-1.5065,-.3819,1.1923;1.1333,1.2919,-3.4288;.5465,.5387,-3.2898;-.3603,-2.7311,2.2431;-.552,-3.1964,1.36;.6009,2.0668,-3.1336;-.9721,-1.8827,2.2366;-.2184,2.5497,.0805;-.4881,1.6191,-.0843;-1.7639,-.6688,2.096;-1.3639,-.0062,2.706;2.1029,.6222,3.1204;1.1844,.8434,3.3707;2.2715,1.1529,2.3216;1.5988,-1.2348,-.4979;2.1675,-.5585,-.93;1.5225,-1.9917,-1.1086;-1.0029,-3.8052,-.0157;-.2827,-3.7739,-.6744;-1.639,-3.1551,-.345;-1.4532,3.293,2.3713;-1.0285,3.0769,1.5088;-2.3807,3.0691,2.2421;1.9549,-1.8491,2.0788;1.9622,-1.6451,1.1136;2.0045,-.9586,2.5144;-.3728,3.3587,-2.5172;-1.2628,3.0901,-2.7682;-.3178,3.1385,-1.5606;.8904,-3.4045,-2.0543;1.423,-4.0603,-2.515;.3453,-2.9946,-2.7337;-.5533,1.1643,3.6849;-.8475,1.1937,4.6012;-.8791,2.0016,3.2652;2.4098,2.1794,.7552;2.9258,2.9902,.808;2.7002,1.7323,-.0701;2.9335,.8494,-1.5476;2.3046,1.0675,-2.2874;.0108,-.5301,-.4483;3.8013,.7311,-1.9466;.6342,-2.3708,2.2107; 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 2134.2122183873 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 1.826e-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 0.084 sec Total time needed 0.113 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:-1.706,-.4406,-1.5539;-2.551,.6249,-1.8789;-2.5225,-1.5578,-1.2355;-.9443,-.7937,-2.7007;-.8592,-.0686,-.4477;.7298,2.4883,.3323;-1.5065,-.3819,1.1923;1.1333,1.2919,-3.4288;.5465,.5387,-3.2898;-.3603,-2.7311,2.2431;-.552,-3.1964,1.36;.6009,2.0668,-3.1336;-.9721,-1.8827,2.2366;-.2184,2.5497,.0805;-.4881,1.6191,-.0843;-1.7639,-.6688,2.096;-1.3639,-.0062,2.706;2.1029,.6222,3.1204;1.1844,.8434,3.3707;2.2715,1.1529,2.3216;1.5988,-1.2348,-.4979;2.1675,-.5585,-.93;1.5225,-1.9917,-1.1086;-1.0029,-3.8052,-.0157;-.2827,-3.7739,-.6744;-1.639,-3.1551,-.345;-1.4532,3.293,2.3713;-1.0285,3.0769,1.5088;-2.3807,3.0691,2.2421;1.9549,-1.8491,2.0788;1.9622,-1.6451,1.1136;2.0045,-.9586,2.5144;-.3728,3.3587,-2.5172;-1.2628,3.0901,-2.7682;-.3178,3.1385,-1.5606;.8904,-3.4045,-2.0543;1.423,-4.0603,-2.515;.3453,-2.9946,-2.7337;-.5533,1.1643,3.6849;-.8475,1.1937,4.6012;-.8791,2.0016,3.2652;2.4098,2.1794,.7552;2.9258,2.9902,.808;2.7002,1.7323,-.0701;2.9335,.8494,-1.5476;2.3046,1.0675,-2.2874;.0108,-.5301,-.4483;3.8013,.7311,-1.9466;.6342,-2.3708,2.2107; 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 3401 GEPOL Volume 2034.8588 GEPOL Surface-area 1469.7889 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2763505] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.36974344 2134.21221839 -3602.58196183 -6288.40952136 2685.82755953 -0.11606494 -2927.49166705 1459.12192360 2.00633793 90.999855436507 90.999855436507 181.999710873015 -94.328144393515 -8.229302851272 -102.557447244787 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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4.9336 5.3668 5.4539 5.8487 6.2948 6.4089 6.4785 6.7111 7.5280 7.8342 7.9891 8.0816 8.3449 8.6918 8.8495 8.8827 9.1978 9.3093 9.3774 9.5032 9.6387 9.6954 9.7497 10.1391 10.1939 10.2999 10.6622 11.4685 13.1471 13.7322 14.3182 15.2793 20.3425 20.9424 22.1024 22.2188 22.7134 23.0366 23.1753 23.4329 23.4785 23.6735 23.8575 23.9058 24.0656 24.3208 24.5646 24.8039 25.1289 25.3798 25.6259 25.7585 25.7651 26.0125 26.2056 26.3484 26.5395 26.6333 26.8295 27.0575 27.2942 27.3537 27.5977 27.7110 27.9813 28.1361 28.2102 28.4428 28.8689 29.1900 29.5767 29.6968 29.8568 29.9662 30.1584 30.3813 30.6365 30.9792 31.0931 31.2372 31.3964 31.5559 31.6326 31.8593 31.9884 32.1281 32.2888 32.4524 32.6056 32.6507 32.9042 33.0213 33.0833 33.3367 33.4569 33.6304 33.7988 33.9194 34.1274 34.1936 34.4205 34.6508 35.0382 35.2798 35.6127 36.0174 36.3594 36.4885 36.6988 36.7967 37.2656 37.4465 37.6101 37.8195 38.6308 38.8526 39.2008 39.4301 39.9963 40.5059 41.4112 42.1050 43.0546 43.5569 45.0371 46.1940 46.5455 46.9412 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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 0.692027 -0.406985 -0.423822 -0.427511 -0.806430 0.467521 0.479396 -0.930189 0.459209 -0.917222 0.498676 0.459135 0.497192 -0.935500 0.479487 -0.947343 0.469885 -0.943197 0.459549 0.454335 -0.929101 0.476533 0.472754 -0.913039 0.471364 0.469745 -0.912960 0.470150 0.460713 -0.950617 0.471746 0.465393 -0.912928 0.458087 0.465116 -0.854570 0.485743 0.479503 -0.896690 0.472274 0.473980 -0.891159 0.472330 0.480700 -0.900631 0.478663 0.484871 0.474544 0.499270 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 4.3080 9.4070 9.4238 9.4275 8.8064 0.5325 0.5206 8.9302 0.5408 8.9172 0.5013 0.5409 0.5028 8.9355 0.5205 8.9473 0.5301 8.9432 0.5405 0.5457 8.9291 0.5235 0.5272 8.9130 0.5286 0.5303 8.9130 0.5298 0.5393 8.9506 0.5283 0.5346 8.9129 0.5419 0.5349 8.8546 0.5143 0.5205 8.8967 0.5277 0.5260 8.8912 0.5277 0.5193 8.9006 0.5213 0.5151 0.5255 0.5007 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 0.6920 -0.4070 -0.4238 -0.4275 -0.8064 0.4675 0.4794 -0.9302 0.4592 -0.9172 0.4987 0.4591 0.4972 -0.9355 0.4795 -0.9473 0.4699 -0.9432 0.4595 0.4543 -0.9291 0.4765 0.4728 -0.9130 0.4714 0.4697 -0.9130 0.4702 0.4607 -0.9506 0.4717 0.4654 -0.9129 0.4581 0.4651 -0.8546 0.4857 0.4795 -0.8967 0.4723 0.4740 -0.8912 0.4723 0.4807 -0.9006 0.4787 0.4849 0.4745 0.4993 3.6731 0.9894 0.9779 0.9766 1.8477 0.8056 0.7907 1.6182 0.7984 1.6594 0.7792 0.8175 0.7786 1.6633 0.7899 1.6185 0.8069 1.6039 0.8111 0.8140 1.6685 0.7968 0.7951 1.6538 0.7974 0.7902 1.6379 0.8019 0.7724 1.6154 0.8005 0.8137 1.6351 0.7774 0.8083 1.7435 0.7498 0.7607 1.6986 0.7618 0.8007 1.7030 0.7616 0.7885 1.6955 0.7962 0.7853 0.7604 0.7754 3.6731 0.9894 0.9779 0.9766 1.8477 0.8056 0.7907 1.6182 0.7984 1.6594 0.7792 0.8175 0.7786 1.6633 0.7899 1.6185 0.8069 1.6039 0.8111 0.8140 1.6685 0.7968 0.7951 1.6538 0.7974 0.7902 1.6379 0.8019 0.7724 1.6154 0.8005 0.8137 1.6351 0.7774 0.8083 1.7435 0.7498 0.7607 1.6986 0.7618 0.8007 1.7030 0.7616 0.7885 1.6955 0.7962 0.7853 0.7604 0.7754 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9528 0.8717 0.8548 0.8979 0.1300 0.1333 0.6209 0.6550 0.1478 0.6520 0.7299 0.6538 0.1837 0.5712 0.5205 0.5003 0.2075 0.1651 0.2570 0.6470 0.1487 0.1465 0.6496 0.1537 0.6828 0.6999 0.1784 0.1279 0.1132 0.6386 0.6700 0.1467 0.1505 0.1520 0.1193 0.6831 0.7139 0.1141 0.6532 0.7725 0.1804 0.6509 0.6347 0.2737 0.7715 0.6606 0.7479 0.7400 0.7598 0.6166 0.7604 0.6460 0.1374 0.6086 0.7578 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 41 6 15 7 8 7 11 7 45 9 10 9 12 9 48 10 23 11 32 12 15 13 14 13 27 13 34 15 16 16 38 17 18 17 19 17 31 18 38 19 41 20 21 20 22 20 30 20 46 21 44 22 35 23 24 23 25 24 35 26 27 26 28 26 40 29 30 29 31 29 48 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 43 44 44 45 44 47 -0.024322888 -1468.216372956628 20.90992 -17.61838 3.29154 5.74448 -6.04135 -0.29688 15.85681 -16.22807 -0.37126 3.32569 8.45323 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:-1.706,-.4406,-1.5539;-2.551,.6249,-1.8789;-2.5225,-1.5578,-1.2355;-.9443,-.7937,-2.7007;-.8592,-.0686,-.4477;.7298,2.4883,.3323;-1.5065,-.3819,1.1923;1.1333,1.2919,-3.4288;.5465,.5387,-3.2898;-.3603,-2.7311,2.2431;-.552,-3.1964,1.36;.6009,2.0668,-3.1336;-.9721,-1.8827,2.2366;-.2184,2.5497,.0805;-.4881,1.6191,-.0843;-1.7639,-.6688,2.096;-1.3639,-.0062,2.706;2.1029,.6222,3.1204;1.1844,.8434,3.3707;2.2715,1.1529,2.3216;1.5988,-1.2348,-.4979;2.1675,-.5585,-.93;1.5225,-1.9917,-1.1086;-1.0029,-3.8052,-.0157;-.2827,-3.7739,-.6744;-1.639,-3.1551,-.345;-1.4532,3.293,2.3713;-1.0285,3.0769,1.5088;-2.3807,3.0691,2.2421;1.9549,-1.8491,2.0788;1.9622,-1.6451,1.1136;2.0045,-.9586,2.5144;-.3728,3.3587,-2.5172;-1.2628,3.0901,-2.7682;-.3178,3.1385,-1.5606;.8904,-3.4045,-2.0543;1.423,-4.0603,-2.515;.3453,-2.9946,-2.7337;-.5533,1.1643,3.6849;-.8475,1.1937,4.6012;-.8791,2.0016,3.2652;2.4098,2.1794,.7552;2.9258,2.9902,.808;2.7002,1.7323,-.0701;2.9335,.8494,-1.5476;2.3046,1.0675,-2.2874;.0108,-.5301,-.4483;3.8013,.7311,-1.9466;.6342,-2.3708,2.2107; 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 2134.2122183873 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 1.826e-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:-1.706,-.4406,-1.5539;-2.551,.6249,-1.8789;-2.5225,-1.5578,-1.2355;-.9443,-.7937,-2.7007;-.8592,-.0686,-.4477;.7298,2.4883,.3323;-1.5065,-.3819,1.1923;1.1333,1.2919,-3.4288;.5465,.5387,-3.2898;-.3603,-2.7311,2.2431;-.552,-3.1964,1.36;.6009,2.0668,-3.1336;-.9721,-1.8827,2.2366;-.2184,2.5497,.0805;-.4881,1.6191,-.0843;-1.7639,-.6688,2.096;-1.3639,-.0062,2.706;2.1029,.6222,3.1204;1.1844,.8434,3.3707;2.2715,1.1529,2.3216;1.5988,-1.2348,-.4979;2.1675,-.5585,-.93;1.5225,-1.9917,-1.1086;-1.0029,-3.8052,-.0157;-.2827,-3.7739,-.6744;-1.639,-3.1551,-.345;-1.4532,3.293,2.3713;-1.0285,3.0769,1.5088;-2.3807,3.0691,2.2421;1.9549,-1.8491,2.0788;1.9622,-1.6451,1.1136;2.0045,-.9586,2.5144;-.3728,3.3587,-2.5172;-1.2628,3.0901,-2.7682;-.3178,3.1385,-1.5606;.8904,-3.4045,-2.0543;1.423,-4.0603,-2.515;.3453,-2.9946,-2.7337;-.5533,1.1643,3.6849;-.8475,1.1937,4.6012;-.8791,2.0016,3.2652;2.4098,2.1794,.7552;2.9258,2.9902,.808;2.7002,1.7323,-.0701;2.9335,.8494,-1.5476;2.3046,1.0675,-2.2874;.0108,-.5301,-.4483;3.8013,.7311,-1.9466;.6342,-2.3708,2.2107; 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 3401 GEPOL Volume 2034.8588 GEPOL Surface-area 1469.7889 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2764614] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36970247 2134.21221839 -3602.58192086 -6288.40701414 2685.82509329 -0.11606547 -2927.48894574 1459.11924327 2.00633976 90.999855431241 90.999855431241 181.999710862482 -94.328069360470 -8.229300066432 -102.557369426902 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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