Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0492,-1.147,.6147;-.1887,-1.3205,1.0487;-1.359,-.294,.9832;-.1289,2.8687,-.7359;-.4521,-.5744,-.8529;1.6145,-2.5588,1.5337;-1.8873,1.3879,1.3865;-2.8441,1.367,1.2951;2.5599,-.669,-.8057;2.8632,-1.4688,-1.2463;-1.5773,1.8167,.5607;1.6845,-.4821,-1.2;-.0215,-.1282,-1.6287;-.3644,-.5741,-2.4094;-.9325,2.4032,-.9881;-.6079,1.5449,-1.3253;1.5316,-1.6015,1.579;1.9655,-1.283,.7586; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 288.7904286990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.373e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0492,-1.147,.6147;-.1887,-1.3205,1.0487;-1.359,-.294,.9832;-.1289,2.8687,-.7359;-.4521,-.5744,-.8529;1.6145,-2.5588,1.5337;-1.8873,1.3879,1.3865;-2.8441,1.367,1.2951;2.5599,-.669,-.8057;2.8632,-1.4688,-1.2463;-1.5773,1.8167,.5607;1.6845,-.4821,-1.2;-.0215,-.1282,-1.6287;-.3644,-.5741,-2.4094;-.9325,2.4032,-.9881;-.6079,1.5449,-1.3253;1.5316,-1.6015,1.579;1.9655,-1.283,.7586; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1317 GEPOL Volume 708.0173 GEPOL Surface-area 584.5906 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71808764 288.79042870 -746.50851634 -1206.01671479 459.50819845 -0.05846008 -912.59578654 454.87769890 2.00624429 30.000008325438 30.000008325438 60.000016650877 -30.069357543957 -2.678094444001 -32.747451987959 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3374 -530.0984 -530.0862 -530.0025 -529.9951 -529.7845 -30.5201 -30.2035 -30.0357 -29.9079 -29.7825 -29.4082 -16.2340 -15.9454 -15.7692 -15.7443 -15.7037 -15.6523 -13.1595 -12.6115 -12.4852 -12.1388 -12.0902 -11.5954 -10.1810 -10.0119 -9.9955 -9.9595 -9.8539 -9.7630 3.2339 4.1723 4.6832 5.2479 5.3616 6.6699 7.9611 8.0334 8.8472 9.1722 9.5860 9.6703 22.5931 23.1022 23.8322 23.8952 23.9766 24.5826 25.1450 25.2850 25.8693 26.2007 26.5395 27.2082 27.5091 27.7085 28.2657 28.6312 29.1669 30.9722 31.1853 31.4163 31.4977 31.8834 32.7137 32.8633 33.4983 33.9051 34.6743 35.6501 38.3737 39.5950 45.6875 47.8143 48.0930 48.2447 48.3213 48.3954 48.5112 48.6668 48.7263 48.7302 48.7744 48.8084 49.1657 49.2598 49.3034 49.4128 49.5447 50.2156 51.3472 53.3767 53.8474 54.0167 54.1539 55.4526 67.6189 68.2448 68.7067 69.3504 70.0318 70.6631 73.6708 74.0117 74.3996 74.5103 74.8142 74.9277 686.0002 690.1422 693.2821 694.0410 694.3591 696.5841 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948601 0.448714 0.449657 0.459470 0.466595 0.456402 -0.914636 0.457013 -0.910702 0.458991 0.454548 0.460971 -0.898822 0.469473 -0.909416 0.460634 -0.914153 0.453863 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9486 0.5513 0.5503 0.5405 0.5334 0.5436 8.9146 0.5430 8.9107 0.5410 0.5455 0.5390 8.8988 0.5305 8.9094 0.5394 8.9142 0.5461 8.0000 1.0000 1.0000 1.0000 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 -0.9486 0.4487 0.4497 0.4595 0.4666 0.4564 -0.9146 0.4570 -0.9107 0.4590 0.4545 0.4610 -0.8988 0.4695 -0.9094 0.4606 -0.9142 0.4539 1.5923 0.8250 0.8245 0.7727 0.8090 0.7757 1.6211 0.7750 1.6297 0.7741 0.8201 0.8105 1.6889 0.7648 1.6328 0.8109 1.6208 0.8210 1.5923 0.8250 0.8245 0.7727 0.8090 0.7757 1.6211 0.7750 1.6297 0.7741 0.8201 0.8105 1.6889 0.7648 1.6328 0.8109 1.6208 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6804 0.6779 0.1877 0.1454 0.1473 0.7752 0.6165 0.7775 0.7773 0.6681 0.7749 0.6748 0.1516 0.1520 0.1348 0.7632 0.1337 0.6769 0.6693 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005583218 -457.676237223141 0.16898 0.07385 0.24282 -1.20630 0.05803 -1.14827 -1.58589 -0.21174 -1.79763 2.14685 5.45686 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0495,-1.1452,.6125;-.1887,-1.3222,1.0439;-1.3535,-.2904,.9818;-.1328,2.8706,-.7384;-.4555,-.5682,-.853;1.6143,-2.5575,1.5331;-1.8863,1.3885,1.3896;-2.8434,1.3621,1.2967;2.5631,-.6762,-.803;2.8513,-1.4764,-1.2526;-1.5744,1.8148,.5624;1.6917,-.4689,-1.1984;-.0164,-.1303,-1.6289;-.3596,-.5757,-2.4102;-.9342,2.3999,-.9887;-.6095,1.5395,-1.3228;1.5275,-1.6007,1.581;1.9618,-1.2765,.7629; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 288.8203676186 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.365e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0495,-1.1452,.6125;-.1887,-1.3222,1.0439;-1.3535,-.2904,.9818;-.1328,2.8706,-.7384;-.4555,-.5682,-.853;1.6143,-2.5575,1.5331;-1.8863,1.3885,1.3896;-2.8434,1.3621,1.2967;2.5631,-.6762,-.803;2.8513,-1.4764,-1.2526;-1.5744,1.8148,.5624;1.6917,-.4689,-1.1984;-.0164,-.1303,-1.6289;-.3596,-.5757,-2.4102;-.9342,2.3999,-.9887;-.6095,1.5395,-1.3228;1.5275,-1.6007,1.581;1.9618,-1.2765,.7629; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1313 GEPOL Volume 707.9650 GEPOL Surface-area 584.4718 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71815483 288.82036762 -746.53852245 -1206.06870177 459.53017932 -0.05836655 -912.58999054 454.87183571 2.00625741 30.000014379375 30.000014379375 60.000028758750 -30.068689369112 -2.678088642665 -32.746778011777 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3397 -530.1017 -530.0856 -529.9998 -529.9994 -529.7840 -30.5174 -30.1975 -30.0318 -29.9048 -29.7773 -29.4060 -16.2345 -15.9484 -15.7722 -15.7464 -15.7002 -15.6505 -13.1579 -12.6158 -12.4830 -12.1324 -12.0875 -11.5929 -10.1800 -10.0108 -9.9926 -9.9557 -9.8520 -9.7641 3.2305 4.1708 4.6803 5.2464 5.3645 6.6730 7.9555 8.0307 8.8462 9.1660 9.5895 9.6772 22.6024 23.0936 23.8406 23.8960 23.9788 24.5738 25.1403 25.2732 25.8663 26.1841 26.5502 27.1746 27.4918 27.7072 28.2721 28.6131 29.1759 30.9888 31.1875 31.4125 31.4850 31.8917 32.7287 32.8624 33.5152 33.9103 34.6718 35.6480 38.3998 39.6188 45.6920 47.8086 48.1056 48.2464 48.3296 48.3985 48.5075 48.6689 48.7227 48.7308 48.7779 48.8047 49.1695 49.2591 49.3057 49.4159 49.5509 50.2093 51.3565 53.3713 53.8490 54.0265 54.1488 55.4642 67.5733 68.2231 68.6760 69.3365 70.0406 70.6889 73.6797 74.0370 74.3779 74.4990 74.8451 74.9413 685.9984 690.1386 693.2914 694.0475 694.3477 696.6016 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948715 0.448735 0.449561 0.459620 0.466612 0.456453 -0.914742 0.457112 -0.910573 0.458866 0.454619 0.461148 -0.899031 0.469540 -0.909653 0.460608 -0.914245 0.454087 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9487 0.5513 0.5504 0.5404 0.5334 0.5435 8.9147 0.5429 8.9106 0.5411 0.5454 0.5389 8.8990 0.5305 8.9097 0.5394 8.9142 0.5459 8.0000 1.0000 1.0000 1.0000 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 -0.9487 0.4487 0.4496 0.4596 0.4666 0.4565 -0.9147 0.4571 -0.9106 0.4589 0.4546 0.4611 -0.8990 0.4695 -0.9097 0.4606 -0.9142 0.4541 1.5923 0.8252 0.8245 0.7727 0.8090 0.7757 1.6209 0.7750 1.6303 0.7742 0.8200 0.8102 1.6887 0.7647 1.6325 0.8110 1.6210 0.8209 1.5923 0.8252 0.8245 0.7727 0.8090 0.7757 1.6209 0.7750 1.6303 0.7742 0.8200 0.8102 1.6887 0.7647 1.6325 0.8110 1.6210 0.8209 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6800 0.6777 0.1882 0.1459 0.1476 0.7750 0.6160 0.7774 0.7772 0.6677 0.7750 0.6750 0.1516 0.1522 0.1344 0.7631 0.1341 0.6764 0.6691 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005587599 -457.676260660993 0.16090 0.07606 0.23696 -1.18262 0.05668 -1.12594 -1.59782 -0.21181 -1.80962 2.14444 5.45074 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0116,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.0044997833 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.350e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0116,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1313 GEPOL Volume 707.6199 GEPOL Surface-area 584.0697 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71828064 289.00449978 -746.72278042 -1206.43091261 459.70813219 -0.05847349 -912.58612600 454.86784536 2.00626651 30.000015918633 30.000015918633 60.000031837265 -30.068357355265 -2.678218240186 -32.746575595452 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3414 -530.0918 -530.0880 -530.0015 -529.9926 -529.7819 -30.5190 -30.1932 -30.0294 -29.9011 -29.7722 -29.4015 -16.2404 -15.9476 -15.7741 -15.7502 -15.6953 -15.6472 -13.1581 -12.6172 -12.4803 -12.1395 -12.0796 -11.5873 -10.1784 -10.0055 -9.9919 -9.9530 -9.8501 -9.7640 3.2327 4.1721 4.6800 5.2475 5.3677 6.6798 7.9567 8.0476 8.8533 9.1831 9.6057 9.6878 22.6077 23.0878 23.8250 23.9104 23.9763 24.5689 25.1322 25.2618 25.8656 26.1802 26.5649 27.1373 27.4941 27.7098 28.2716 28.6001 29.1932 31.0074 31.2012 31.4217 31.5154 31.9080 32.7447 32.8876 33.5139 33.9221 34.6787 35.6583 38.4184 39.6327 45.7036 47.8165 48.1137 48.2423 48.3357 48.4013 48.5036 48.6766 48.7221 48.7302 48.7804 48.8057 49.1717 49.2653 49.3116 49.4230 49.5562 50.2064 51.3400 53.3737 53.8313 54.0165 54.1471 55.4666 67.5835 68.2491 68.6830 69.3408 70.0471 70.7110 73.7203 74.0660 74.4045 74.5093 74.8308 75.0257 686.0034 690.1665 693.3156 694.0924 694.3691 696.6406 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948961 0.448958 0.449357 0.459594 0.466893 0.456539 -0.914788 0.457061 -0.910419 0.458727 0.454730 0.461095 -0.899174 0.469663 -0.910086 0.460864 -0.914158 0.454105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9490 0.5510 0.5506 0.5404 0.5331 0.5435 8.9148 0.5429 8.9104 0.5413 0.5453 0.5389 8.8992 0.5303 8.9101 0.5391 8.9142 0.5459 8.0000 1.0000 1.0000 1.0000 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 -0.9490 0.4490 0.4494 0.4596 0.4669 0.4565 -0.9148 0.4571 -0.9104 0.4587 0.4547 0.4611 -0.8992 0.4697 -0.9101 0.4609 -0.9142 0.4541 1.5921 0.8249 0.8248 0.7727 0.8087 0.7757 1.6210 0.7750 1.6308 0.7743 0.8200 0.8102 1.6889 0.7647 1.6319 0.8109 1.6212 0.8209 1.5921 0.8249 0.8248 0.7727 0.8087 0.7757 1.6210 0.7750 1.6308 0.7743 0.8200 0.8102 1.6889 0.7647 1.6319 0.8109 1.6212 0.8209 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6793 0.6774 0.1887 0.1464 0.1483 0.7749 0.6150 0.7773 0.7771 0.6671 0.7752 0.6748 0.1519 0.1527 0.1347 0.7629 0.1349 0.6753 0.6688 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005595746 -457.676279469487 0.15661 0.07771 0.23432 -1.19125 0.05468 -1.13658 -1.59264 -0.21163 -1.80427 2.14525 5.45279 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0116,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.0044997833 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.350e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0116,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1313 GEPOL Volume 707.6199 GEPOL Surface-area 584.0697 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71830154 289.00449978 -746.72280132 -1206.43222409 459.70942277 -0.05847441 -912.58760726 454.86930572 2.00626333 30.000015919503 30.000015919503 60.000031839006 -30.068398047091 -2.678220027777 -32.746618074868 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3422 -530.0960 -530.0903 -530.0014 -529.9991 -529.7820 -30.5199 -30.1947 -30.0306 -29.9020 -29.7737 -29.4020 -16.2412 -15.9487 -15.7755 -15.7516 -15.6959 -15.6475 -13.1587 -12.6180 -12.4810 -12.1406 -12.0801 -11.5882 -10.1789 -10.0069 -9.9927 -9.9541 -9.8512 -9.7641 3.2322 4.1715 4.6796 5.2471 5.3670 6.6795 7.9562 8.0469 8.8524 9.1823 9.6053 9.6873 22.6073 23.0873 23.8244 23.9100 23.9756 24.5685 25.1317 25.2610 25.8646 26.1792 26.5646 27.1360 27.4937 27.7094 28.2709 28.5994 29.1927 31.0069 31.1997 31.4214 31.5143 31.9071 32.7439 32.8868 33.5133 33.9207 34.6782 35.6577 38.4180 39.6320 45.7027 47.8156 48.1128 48.2418 48.3349 48.4004 48.5031 48.6757 48.7214 48.7294 48.7797 48.8048 49.1710 49.2644 49.3111 49.4221 49.5555 50.2060 51.3392 53.3733 53.8308 54.0157 54.1462 55.4658 67.5829 68.2480 68.6815 69.3405 70.0466 70.7108 73.7199 74.0648 74.4029 74.5089 74.8305 75.0254 686.0015 690.1637 693.3136 694.0910 694.3663 696.6397 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948974 0.448969 0.449369 0.459639 0.466905 0.456554 -0.914881 0.457105 -0.910448 0.458707 0.454765 0.461138 -0.899192 0.469675 -0.910160 0.460883 -0.914163 0.454109 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9490 0.5510 0.5506 0.5404 0.5331 0.5434 8.9149 0.5429 8.9104 0.5413 0.5452 0.5389 8.8992 0.5303 8.9102 0.5391 8.9142 0.5459 8.0000 1.0000 1.0000 1.0000 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 -0.9490 0.4490 0.4494 0.4596 0.4669 0.4566 -0.9149 0.4571 -0.9104 0.4587 0.4548 0.4611 -0.8992 0.4697 -0.9102 0.4609 -0.9142 0.4541 1.5921 0.8249 0.8248 0.7727 0.8087 0.7756 1.6209 0.7750 1.6307 0.7743 0.8200 0.8102 1.6888 0.7647 1.6319 0.8109 1.6212 0.8209 1.5921 0.8249 0.8248 0.7727 0.8087 0.7756 1.6209 0.7750 1.6307 0.7743 0.8200 0.8102 1.6888 0.7647 1.6319 0.8109 1.6212 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6793 0.6774 0.1888 0.1465 0.1483 0.7749 0.6149 0.7773 0.7771 0.6670 0.7752 0.6748 0.1519 0.1527 0.1347 0.7629 0.1350 0.6752 0.6688 0 1 0 2 0 4 1 16 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 10 14 11 12 12 13 12 15 14 15 16 17 -0.005595746 -457.676300365262 0.15661 0.07770 0.23431 -1.19125 0.05474 -1.13651 -1.59264 -0.21152 -1.80416 2.14512 5.45246