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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1622,-.1773,-.8326;.2952,2.3718,1.2317;-.0228,.0806,-1.7496;-.8111,1.1549,-.196;.3175,-1.821,-.9487;1.2424,-.044,-.0697;-2.5827,-1.262,-.6645;-1.6894,-.8338,-.7342;1.1635,2.4102,1.6714;1.6113,1.623,1.3142;-2.3779,-2.1945,-.5576;1.965,-.574,1.1954;.649,-2.7504,-.999;1.5174,-2.7009,-.593;-1.2105,1.9782,.2187;-1.8556,1.635,.8432;2.0966,.0321,.4583; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 275.9630950728 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.948e-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 0.009 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1622,-.1773,-.8326;.2952,2.3718,1.2317;-.0228,.0806,-1.7496;-.8111,1.1549,-.196;.3175,-1.821,-.9487;1.2424,-.044,-.0697;-2.5827,-1.262,-.6645;-1.6894,-.8338,-.7342;1.1635,2.4102,1.6714;1.6113,1.623,1.3142;-2.3779,-2.1945,-.5576;1.965,-.574,1.1954;.649,-2.7504,-.999;1.5174,-2.7009,-.593;-1.2105,1.9782,.2187;-1.8556,1.635,.8432;2.0966,.0321,.4583; 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 1263 GEPOL Volume 692.9672 GEPOL Surface-area 584.8860 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22111240 275.96309507 -733.18420747 -1190.82251692 457.63830945 -0.13027014 -911.70115444 454.48004204 2.00603122 30.000013303459 30.000013303459 60.000026606918 -30.032904396856 -2.679100910526 -32.712005307381 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 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 -529.5213 -529.5021 -529.2600 -529.1525 -529.0772 -528.5340 -29.6396 -29.3855 -29.2885 -29.1397 -28.9663 -27.3114 -15.3762 -15.3305 -15.1126 -15.0040 -14.8842 -12.8084 -12.0739 -11.9810 -11.7425 -11.5432 -11.1153 -9.5025 -9.4513 -9.3955 -9.3125 -9.2566 -8.4030 -8.3736 3.3906 4.7018 5.0496 5.7107 6.0712 7.0063 8.6606 9.1805 9.8158 10.3644 10.4451 22.7343 23.4298 23.6260 23.9723 24.6872 24.8348 25.7020 26.0172 26.4150 26.6218 27.0131 27.2069 27.3804 27.7098 28.0216 29.4147 29.5154 30.2903 31.2771 31.6281 31.9753 33.1654 33.8222 34.0490 34.6506 35.4704 37.0253 38.2571 39.9463 46.6516 48.2985 48.6854 48.7724 48.9298 48.9939 49.2941 49.3319 49.4816 49.6042 49.6801 49.7030 50.0605 50.1714 50.3802 50.4312 50.4661 50.4726 51.4945 51.5161 53.2132 54.0236 54.9960 55.1466 58.5826 69.2429 69.5278 69.8023 70.2498 70.2850 71.4842 75.1606 75.3449 76.6003 77.5949 77.7805 686.2690 692.2328 693.6828 694.4365 695.1197 697.9785 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953634 0.426726 0.414726 0.445302 0.433682 0.444917 -0.978213 0.437250 -0.992466 0.425789 0.432474 0.442982 -0.971231 0.433425 -0.943109 0.443358 -0.941978 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9536 0.5733 0.5853 0.5547 0.5663 0.5551 8.9782 0.5628 8.9925 0.5742 0.5675 0.5570 8.9712 0.5666 8.9431 0.5566 8.9420 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 -0.9536 0.4267 0.4147 0.4453 0.4337 0.4449 -0.9782 0.4372 -0.9925 0.4258 0.4325 0.4430 -0.9712 0.4334 -0.9431 0.4434 -0.9420 1.6639 0.8474 0.8045 0.8376 0.8522 0.8391 1.4760 0.8472 1.4681 0.8476 0.7987 0.7873 1.4855 0.8001 1.5722 0.7875 1.5761 1.6639 0.8474 0.8045 0.8376 0.8522 0.8391 1.4760 0.8472 1.4681 0.8476 0.7987 0.7873 1.4855 0.8001 1.5722 0.7875 1.5761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7968 0.2157 0.1795 0.2157 0.1890 0.7144 0.1374 0.6098 0.6593 0.6087 0.6496 0.7986 0.7167 0.1353 0.7872 0.7956 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005427823 -457.182847975424 0.23239 0.05101 0.28341 -1.45022 0.06280 -1.38742 0.00544 0.20085 0.20629 1.43101 3.63735 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1803,-.8278;.295,2.3731,1.2299;-.0206,.0794,-1.7439;-.8158,1.1506,-.1982;.3173,-1.8196,-.9478;1.2397,-.0394,-.0656;-2.5817,-1.2579,-.657;-1.6873,-.8379,-.7554;1.161,2.4084,1.6744;1.611,1.6248,1.3128;-2.3832,-2.1921,-.5574;1.9751,-.5786,1.1876;.6495,-2.7484,-1.0009;1.5141,-2.7017,-.5856;-1.2105,1.9754,.2175;-1.8521,1.6355,.8477;2.096,.0365,.4578; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.1314166891 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.945e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1803,-.8278;.295,2.3731,1.2299;-.0206,.0794,-1.7439;-.8158,1.1506,-.1982;.3173,-1.8196,-.9478;1.2397,-.0394,-.0656;-2.5817,-1.2579,-.657;-1.6873,-.8379,-.7554;1.161,2.4084,1.6744;1.611,1.6248,1.3128;-2.3832,-2.1921,-.5574;1.9751,-.5786,1.1876;.6495,-2.7484,-1.0009;1.5141,-2.7017,-.5856;-1.2105,1.9754,.2175;-1.8521,1.6355,.8477;2.096,.0365,.4578; 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 1263 GEPOL Volume 692.7540 GEPOL Surface-area 584.4435 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22114151 276.13141669 -733.35255820 -1191.16800576 457.81544756 -0.13035919 -911.70907937 454.48793787 2.00601381 30.000007393211 30.000007393211 60.000014786422 -30.034140932998 -2.679311903337 -32.713452836334 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 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 -529.5073 -529.4975 -529.2550 -529.1431 -529.0720 -528.5407 -29.6424 -29.3855 -29.2863 -29.1371 -28.9657 -27.3238 -15.3781 -15.3438 -15.1120 -15.0059 -14.8831 -12.8109 -12.0705 -11.9831 -11.7389 -11.5393 -11.1156 -9.5000 -9.4515 -9.3915 -9.3049 -9.2519 -8.4112 -8.3783 3.3957 4.7005 5.0597 5.7134 6.0829 7.0190 8.6698 9.1898 9.8426 10.3852 10.4548 22.7420 23.4269 23.6269 23.9702 24.6549 24.8427 25.7151 26.0185 26.3987 26.6104 27.0000 27.2144 27.3981 27.7017 28.0404 29.4316 29.5188 30.2812 31.2872 31.6243 31.9681 33.1708 33.8128 34.0519 34.6478 35.4609 37.1465 38.3062 39.9404 46.6697 48.3081 48.6989 48.7828 48.9345 48.9954 49.2932 49.3311 49.4788 49.6036 49.6828 49.7031 50.1042 50.1798 50.3834 50.4318 50.4681 50.4877 51.4866 51.4968 53.2184 53.9818 55.0042 55.1420 58.5438 69.2529 69.5684 69.8491 70.2505 70.2820 71.5443 75.1939 75.4065 76.6428 77.6565 77.8254 686.2858 692.2442 693.7334 694.4744 695.1255 698.0265 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953519 0.426600 0.415052 0.445359 0.433971 0.445136 -0.978332 0.437391 -0.992731 0.425998 0.432403 0.442985 -0.971611 0.433332 -0.943129 0.443252 -0.942158 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9535 0.5734 0.5849 0.5546 0.5660 0.5549 8.9783 0.5626 8.9927 0.5740 0.5676 0.5570 8.9716 0.5667 8.9431 0.5567 8.9422 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 -0.9535 0.4266 0.4151 0.4454 0.4340 0.4451 -0.9783 0.4374 -0.9927 0.4260 0.4324 0.4430 -0.9716 0.4333 -0.9431 0.4433 -0.9422 1.6643 0.8476 0.8042 0.8375 0.8519 0.8388 1.4757 0.8470 1.4679 0.8475 0.7987 0.7874 1.4851 0.8002 1.5722 0.7876 1.5758 1.6643 0.8476 0.8042 0.8375 0.8519 0.8388 1.4757 0.8470 1.4679 0.8475 0.7987 0.7874 1.4851 0.8002 1.5722 0.7876 1.5758 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7966 0.2157 0.1798 0.2158 0.1894 0.7145 0.1374 0.6098 0.6587 0.6084 0.6491 0.7987 0.7164 0.1355 0.7872 0.7957 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005430422 -457.182834262199 0.23525 0.05181 0.28706 -1.45741 0.06336 -1.39405 -0.02240 0.19989 0.17749 1.43432 3.64576 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1618,-.1856,-.8231;.2925,2.3721,1.2299;-.0207,.0749,-1.7386;-.8177,1.1456,-.2004;.3168,-1.8175,-.9466;1.2367,-.0365,-.0631;-2.5831,-1.2563,-.6853;-1.6877,-.8337,-.7433;1.1587,2.4105,1.6729;1.608,1.6242,1.3167;-2.3888,-2.1872,-.5534;1.9958,-.5848,1.1726;.6508,-2.7454,-1.0035;1.5082,-2.7029,-.5715;-1.2118,1.971,.2146;-1.8451,1.6333,.8549;2.0953,.0464,.4545; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.2762470942 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.919e-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 0.780 sec Total time needed 0.783 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1618,-.1856,-.8231;.2925,2.3721,1.2299;-.0207,.0749,-1.7386;-.8177,1.1456,-.2004;.3168,-1.8175,-.9466;1.2367,-.0365,-.0631;-2.5831,-1.2563,-.6853;-1.6877,-.8337,-.7433;1.1587,2.4105,1.6729;1.608,1.6242,1.3167;-2.3888,-2.1872,-.5534;1.9958,-.5848,1.1726;.6508,-2.7454,-1.0035;1.5082,-2.7029,-.5715;-1.2118,1.971,.2146;-1.8451,1.6333,.8549;2.0953,.0464,.4545; 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 1261 GEPOL Volume 692.7190 GEPOL Surface-area 584.6811 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22124432 276.27624709 -733.49749142 -1191.45318373 457.95569232 -0.13074909 -911.71798181 454.49673749 2.00599456 30.000003659699 30.000003659699 60.000007319397 -30.035520119278 -2.679578048452 -32.715098167730 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 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 -529.4979 -529.4969 -529.2481 -529.1351 -529.0651 -528.5441 -29.6451 -29.3843 -29.2817 -29.1375 -28.9641 -27.3365 -15.3838 -15.3598 -15.1160 -15.0078 -14.8868 -12.8204 -12.0642 -11.9918 -11.7296 -11.5320 -11.1102 -9.4987 -9.4464 -9.3847 -9.3082 -9.2507 -8.4129 -8.3829 3.3993 4.6883 5.0689 5.7227 6.0969 7.0363 8.6899 9.2062 9.8755 10.4295 10.4781 22.7427 23.4169 23.6260 23.9608 24.6635 24.8503 25.7205 26.0043 26.3944 26.6222 27.0146 27.2034 27.3718 27.7164 28.0468 29.4574 29.4893 30.2756 31.2941 31.6224 31.9555 33.1559 33.7952 34.0624 34.6894 35.5161 37.1663 38.3710 39.9584 46.6946 48.3233 48.7100 48.7888 48.9414 48.9962 49.2890 49.3281 49.4778 49.6007 49.6908 49.7045 50.0795 50.2112 50.3886 50.4373 50.4777 50.4839 51.4790 51.5062 53.2136 54.0129 55.0168 55.1224 58.5488 69.2825 69.5638 69.8930 70.2825 70.3115 71.5391 75.2408 75.5319 76.7171 77.7352 77.9682 686.3024 692.3080 693.7813 694.5151 695.1785 698.0817 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953803 0.426364 0.415460 0.445880 0.434283 0.445522 -0.978670 0.437891 -0.993119 0.426335 0.432355 0.443076 -0.972211 0.433171 -0.943212 0.443238 -0.942562 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9538 0.5736 0.5845 0.5541 0.5657 0.5545 8.9787 0.5621 8.9931 0.5737 0.5676 0.5569 8.9722 0.5668 8.9432 0.5568 8.9426 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 -0.9538 0.4264 0.4155 0.4459 0.4343 0.4455 -0.9787 0.4379 -0.9931 0.4263 0.4324 0.4431 -0.9722 0.4332 -0.9432 0.4432 -0.9426 1.6639 0.8478 0.8039 0.8369 0.8517 0.8384 1.4754 0.8467 1.4675 0.8473 0.7988 0.7873 1.4843 0.8002 1.5722 0.7875 1.5752 1.6639 0.8478 0.8039 0.8369 0.8517 0.8384 1.4754 0.8467 1.4675 0.8473 0.7988 0.7873 1.4843 0.8002 1.5722 0.7875 1.5752 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7962 0.2151 0.1807 0.2160 0.1889 0.7148 0.1374 0.6096 0.6576 0.6077 0.6488 0.7987 0.7157 0.1360 0.7871 0.7960 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005434602 -457.182873559393 0.24623 0.05114 0.29737 -1.47308 0.06513 -1.40795 0.05781 0.19667 0.25448 1.46134 3.71442 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1623,-.1851,-.8233;.2917,2.3726,1.2287;-.0199,.0752,-1.7388;-.8141,1.1468,-.197;.3173,-1.8167,-.9464;1.2387,-.0388,-.0656;-2.5846,-1.2551,-.6827;-1.6884,-.8344,-.7488;1.1569,2.4096,1.674;1.6066,1.6233,1.3176;-2.3919,-2.187,-.5572;2.0016,-.5838,1.1702;.6498,-2.7459,-.9991;1.5069,-2.7032,-.5677;-1.2144,1.9709,.2151;-1.8452,1.6309,.8562;2.0973,.0486,.4521; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.2329152128 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.926e-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 0.008 sec Total time needed 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1623,-.1851,-.8233;.2917,2.3726,1.2287;-.0199,.0752,-1.7388;-.8141,1.1468,-.197;.3173,-1.8167,-.9464;1.2387,-.0388,-.0656;-2.5846,-1.2551,-.6827;-1.6884,-.8344,-.7488;1.1569,2.4096,1.674;1.6066,1.6233,1.3176;-2.3919,-2.187,-.5572;2.0016,-.5838,1.1702;.6498,-2.7459,-.9991;1.5069,-2.7032,-.5677;-1.2144,1.9709,.2151;-1.8452,1.6309,.8562;2.0973,.0486,.4521; 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 1261 GEPOL Volume 692.7493 GEPOL Surface-area 584.6386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22118300 276.23291521 -733.45409821 -1191.36711409 457.91301587 -0.13079663 -911.71394283 454.49275983 2.00600323 30.000008573062 30.000008573062 60.000017146124 -30.035168219702 -2.679521393804 -32.714689613506 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 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 -529.4985 -529.4934 -529.2432 -529.1332 -529.0652 -528.5519 -29.6418 -29.3816 -29.2796 -29.1352 -28.9615 -27.3374 -15.3827 -15.3558 -15.1149 -15.0053 -14.8848 -12.8183 -12.0625 -11.9905 -11.7282 -11.5307 -11.1113 -9.4981 -9.4456 -9.3830 -9.3054 -9.2497 -8.4166 -8.3844 3.3975 4.6875 5.0694 5.7198 6.1007 7.0348 8.6839 9.2042 9.8738 10.4160 10.4693 22.7463 23.4255 23.6271 23.9573 24.6609 24.8524 25.7210 26.0092 26.3960 26.6219 27.0097 27.2054 27.3784 27.7166 28.0492 29.4544 29.4918 30.2706 31.2910 31.6176 31.9540 33.1505 33.7996 34.0586 34.6822 35.5190 37.1752 38.3636 39.9601 46.6867 48.3223 48.7096 48.7918 48.9458 48.9986 49.2905 49.3321 49.4779 49.6023 49.6926 49.7061 50.0853 50.2027 50.3899 50.4376 50.4798 50.4829 51.4808 51.4959 53.2121 53.9994 55.0121 55.1244 58.5400 69.2827 69.5697 69.8891 70.2832 70.3082 71.5377 75.2248 75.5125 76.7139 77.6998 77.9310 686.2949 692.2992 693.7742 694.5188 695.1645 698.0727 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953778 0.426342 0.415510 0.445777 0.434323 0.445617 -0.978677 0.437882 -0.993118 0.426344 0.432335 0.443103 -0.972206 0.433131 -0.943246 0.443201 -0.942540 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9538 0.5737 0.5845 0.5542 0.5657 0.5544 8.9787 0.5621 8.9931 0.5737 0.5677 0.5569 8.9722 0.5669 8.9432 0.5568 8.9425 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 -0.9538 0.4263 0.4155 0.4458 0.4343 0.4456 -0.9787 0.4379 -0.9931 0.4263 0.4323 0.4431 -0.9722 0.4331 -0.9432 0.4432 -0.9425 1.6640 0.8478 0.8038 0.8370 0.8516 0.8383 1.4754 0.8467 1.4675 0.8473 0.7988 0.7873 1.4843 0.8002 1.5721 0.7876 1.5753 1.6640 0.8478 0.8038 0.8370 0.8516 0.8383 1.4754 0.8467 1.4675 0.8473 0.7988 0.7873 1.4843 0.8002 1.5721 0.7876 1.5753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7962 0.2152 0.1808 0.2158 0.1890 0.7149 0.1373 0.6096 0.6575 0.6077 0.6488 0.7987 0.7156 0.1362 0.7870 0.7960 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005433273 -457.182823072666 0.25899 0.05199 0.31097 -1.47932 0.06511 -1.41421 0.04318 0.19553 0.23870 1.46754 3.73018 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1615,-.1849,-.8223;.2902,2.3708,1.2313;-.0183,.0746,-1.7383;-.8188,1.1425,-.1912;.3153,-1.8166,-.9336;1.2437,-.0309,-.0702;-2.5883,-1.2541,-.6946;-1.6897,-.8362,-.7634;1.1559,2.4065,1.676;1.6059,1.6216,1.315;-2.3984,-2.185,-.5543;2.0124,-.5832,1.1612;.653,-2.7443,-1.0002;1.5018,-2.7065,-.5528;-1.2157,1.9693,.2193;-1.8471,1.6327,.8609;2.1059,.0515,.4444; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.0960625074 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.937e-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 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1615,-.1849,-.8223;.2902,2.3708,1.2313;-.0183,.0746,-1.7383;-.8188,1.1425,-.1912;.3153,-1.8166,-.9336;1.2437,-.0309,-.0702;-2.5883,-1.2541,-.6946;-1.6897,-.8362,-.7634;1.1559,2.4065,1.676;1.6059,1.6216,1.315;-2.3984,-2.185,-.5543;2.0124,-.5832,1.1612;.653,-2.7443,-1.0002;1.5018,-2.7065,-.5528;-1.2157,1.9693,.2193;-1.8471,1.6327,.8609;2.1059,.0515,.4444; 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 1263 GEPOL Volume 693.1909 GEPOL Surface-area 585.1408 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22124030 276.09606251 -733.31730281 -1191.09080193 457.77349912 -0.13093584 -911.70401497 454.48277467 2.00602546 30.000002260290 30.000002260290 60.000004520581 -30.033733961405 -2.679389671601 -32.713123633007 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 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 -529.5084 -529.4958 -529.2402 -529.1397 -529.0689 -528.5554 -29.6399 -29.3821 -29.2725 -29.1279 -28.9584 -27.3358 -15.3813 -15.3539 -15.1074 -15.0009 -14.8759 -12.8178 -12.0641 -11.9868 -11.7293 -11.5271 -11.1152 -9.5012 -9.4480 -9.3791 -9.3042 -9.2495 -8.4195 -8.3844 3.3929 4.6825 5.0658 5.7184 6.1023 7.0388 8.6652 9.2018 9.8639 10.3888 10.4536 22.7476 23.4281 23.6309 23.9469 24.6609 24.8821 25.7171 26.0052 26.3890 26.6119 27.0172 27.2050 27.3873 27.7041 28.0490 29.4583 29.4724 30.2595 31.2913 31.6099 31.9391 33.1331 33.7939 34.0531 34.6911 35.5136 37.2306 38.2941 39.9649 46.6685 48.3135 48.7109 48.7904 48.9475 49.0024 49.2897 49.3325 49.4808 49.6040 49.6887 49.7068 50.0830 50.2015 50.3885 50.4353 50.4723 50.4849 51.4816 51.4901 53.2074 53.9769 55.0043 55.1251 58.5411 69.2710 69.6070 69.8805 70.2751 70.3069 71.4946 75.1970 75.4628 76.6441 77.6240 77.8758 686.2758 692.2685 693.7767 694.5021 695.1454 698.0380 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953427 0.426383 0.415500 0.445751 0.434280 0.445423 -0.978446 0.437756 -0.993101 0.426155 0.432423 0.443236 -0.972526 0.433045 -0.943245 0.443210 -0.942415 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9534 0.5736 0.5845 0.5542 0.5657 0.5546 8.9784 0.5622 8.9931 0.5738 0.5676 0.5568 8.9725 0.5670 8.9432 0.5568 8.9424 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 -0.9534 0.4264 0.4155 0.4458 0.4343 0.4454 -0.9784 0.4378 -0.9931 0.4262 0.4324 0.4432 -0.9725 0.4330 -0.9432 0.4432 -0.9424 1.6646 0.8477 0.8038 0.8370 0.8514 0.8383 1.4756 0.8466 1.4675 0.8475 0.7987 0.7873 1.4839 0.8003 1.5722 0.7875 1.5755 1.6646 0.8477 0.8038 0.8370 0.8514 0.8383 1.4756 0.8466 1.4675 0.8475 0.7987 0.7873 1.4839 0.8003 1.5722 0.7875 1.5755 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 0.2151 0.1812 0.2157 0.1888 0.7147 0.1374 0.6097 0.6570 0.6078 0.6489 0.7986 0.7156 0.1363 0.7869 0.7961 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005429504 -457.182893386642 0.24366 0.05024 0.29390 -1.48161 0.06698 -1.41462 0.07535 0.19588 0.27123 1.47007 3.73662 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1609,-.1857,-.8205;.2894,2.369,1.233;-.0187,.0749,-1.7364;-.8228,1.1399,-.1903;.3178,-1.8148,-.9402;1.2462,-.0286,-.0721;-2.5897,-1.2537,-.7042;-1.6905,-.8359,-.7661;1.1555,2.4051,1.677;1.6062,1.6215,1.3141;-2.4006,-2.1836,-.5555;2.0196,-.5829,1.1553;.6483,-2.7463,-.9867;1.5001,-2.7057,-.5468;-1.216,1.9676,.2218;-1.8473,1.6326,.8643;2.1094,.0546,.4405; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.1043294860 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.929e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1609,-.1857,-.8205;.2894,2.369,1.233;-.0187,.0749,-1.7364;-.8228,1.1399,-.1903;.3178,-1.8148,-.9402;1.2462,-.0286,-.0721;-2.5897,-1.2537,-.7042;-1.6905,-.8359,-.7661;1.1555,2.4051,1.677;1.6062,1.6215,1.3141;-2.4006,-2.1836,-.5555;2.0196,-.5829,1.1553;.6483,-2.7463,-.9867;1.5001,-2.7057,-.5468;-1.216,1.9676,.2218;-1.8473,1.6326,.8643;2.1094,.0546,.4405; 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 1264 GEPOL Volume 693.2464 GEPOL Surface-area 585.1866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22125825 276.10432949 -733.32558774 -1191.11214469 457.78655696 -0.13094855 -911.70714660 454.48588835 2.00601860 29.999998480660 29.999998480660 59.999996961320 -30.034008014275 -2.679418002564 -32.713426016839 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 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 -529.5102 -529.4961 -529.2395 -529.1442 -529.0681 -528.5576 -29.6409 -29.3833 -29.2751 -29.1291 -28.9580 -27.3382 -15.3845 -15.3544 -15.1089 -15.0012 -14.8776 -12.8171 -12.0657 -11.9885 -11.7281 -11.5265 -11.1176 -9.5005 -9.4481 -9.3792 -9.3065 -9.2490 -8.4196 -8.3878 3.3932 4.6814 5.0654 5.7173 6.1086 7.0431 8.6652 9.2050 9.8562 10.3914 10.4542 22.7517 23.4217 23.6308 23.9495 24.6544 24.8879 25.7163 25.9979 26.3943 26.6245 27.0063 27.2040 27.3871 27.6994 28.0467 29.4591 29.4741 30.2703 31.2974 31.6044 31.9269 33.1267 33.7886 34.0484 34.6896 35.5151 37.2566 38.3409 39.9656 46.6681 48.3219 48.7114 48.7912 48.9472 49.0019 49.2897 49.3294 49.4805 49.6021 49.6957 49.7088 50.0831 50.1981 50.3907 50.4384 50.4787 50.4820 51.4756 51.4793 53.2086 53.9782 55.0055 55.1099 58.5143 69.2792 69.5985 69.8902 70.2653 70.3069 71.5244 75.2087 75.4929 76.6341 77.6340 77.8566 686.2750 692.2871 693.7455 694.4933 695.1653 698.0465 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953316 0.426419 0.415578 0.445795 0.434203 0.445273 -0.978386 0.437626 -0.993246 0.426117 0.432457 0.443293 -0.972699 0.433127 -0.943132 0.443282 -0.942391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9533 0.5736 0.5844 0.5542 0.5658 0.5547 8.9784 0.5624 8.9932 0.5739 0.5675 0.5567 8.9727 0.5669 8.9431 0.5567 8.9424 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 -0.9533 0.4264 0.4156 0.4458 0.4342 0.4453 -0.9784 0.4376 -0.9932 0.4261 0.4325 0.4433 -0.9727 0.4331 -0.9431 0.4433 -0.9424 1.6650 0.8477 0.8037 0.8369 0.8515 0.8385 1.4757 0.8467 1.4673 0.8475 0.7987 0.7872 1.4836 0.8002 1.5724 0.7875 1.5755 1.6650 0.8477 0.8037 0.8369 0.8515 0.8385 1.4757 0.8467 1.4673 0.8475 0.7987 0.7872 1.4836 0.8002 1.5724 0.7875 1.5755 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7963 0.2149 0.1817 0.2159 0.1887 0.7146 0.1376 0.6098 0.6568 0.6079 0.6490 0.7986 0.7156 0.1363 0.7868 0.7960 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005428929 -457.182906211834 0.24994 0.04952 0.29946 -1.47586 0.06830 -1.40756 0.06291 0.19607 0.25898 1.46218 3.71658 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0745,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1819,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.1667117144 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.924e-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 0.370 sec Total time needed 0.375 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0745,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1819,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; 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 1265 GEPOL Volume 693.0833 GEPOL Surface-area 585.0378 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22130140 276.16671171 -733.38801312 -1191.23687503 457.84886191 -0.13114071 -911.71079121 454.48948981 2.00601073 30.000004243070 30.000004243070 60.000008486141 -30.034508661280 -2.679500368535 -32.714009029816 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 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 -529.5087 -529.4958 -529.2364 -529.1433 -529.0654 -528.5559 -29.6417 -29.3823 -29.2730 -29.1339 -28.9586 -27.3407 -15.3846 -15.3553 -15.1092 -15.0027 -14.8798 -12.8188 -12.0630 -11.9952 -11.7257 -11.5250 -11.1189 -9.5001 -9.4479 -9.3762 -9.3092 -9.2479 -8.4182 -8.3877 3.3915 4.6720 5.0707 5.7204 6.1163 7.0487 8.6731 9.2111 9.8775 10.4083 10.4557 22.7525 23.4232 23.6271 23.9442 24.6550 24.8763 25.7252 25.9975 26.3851 26.6223 27.0084 27.2010 27.3788 27.7075 28.0589 29.4654 29.4730 30.2683 31.2983 31.6050 31.9222 33.1184 33.7766 34.0553 34.7005 35.5483 37.2697 38.3586 39.9709 46.6770 48.3272 48.7092 48.7956 48.9435 49.0009 49.2899 49.3302 49.4781 49.6007 49.6981 49.7085 50.0817 50.2083 50.3911 50.4403 50.4788 50.4838 51.4721 51.4848 53.2178 53.9870 55.0100 55.1080 58.5264 69.2754 69.5890 69.9058 70.2816 70.2881 71.5374 75.2350 75.5266 76.6684 77.6697 77.8953 686.2805 692.3159 693.7663 694.5122 695.1723 698.0687 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953424 0.426288 0.415614 0.445715 0.434330 0.445397 -0.978415 0.437581 -0.993420 0.426300 0.432475 0.443309 -0.972736 0.433163 -0.943121 0.443303 -0.942361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9534 0.5737 0.5844 0.5543 0.5657 0.5546 8.9784 0.5624 8.9934 0.5737 0.5675 0.5567 8.9727 0.5668 8.9431 0.5567 8.9424 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 -0.9534 0.4263 0.4156 0.4457 0.4343 0.4454 -0.9784 0.4376 -0.9934 0.4263 0.4325 0.4433 -0.9727 0.4332 -0.9431 0.4433 -0.9424 1.6648 0.8478 0.8036 0.8371 0.8515 0.8384 1.4756 0.8468 1.4671 0.8474 0.7987 0.7872 1.4836 0.8001 1.5723 0.7875 1.5755 1.6648 0.8478 0.8036 0.8371 0.8515 0.8384 1.4756 0.8468 1.4671 0.8474 0.7987 0.7872 1.4836 0.8001 1.5723 0.7875 1.5755 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7962 0.2151 0.1817 0.2156 0.1888 0.7147 0.1376 0.6098 0.6566 0.6079 0.6491 0.7986 0.7153 0.1365 0.7868 0.7960 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005430653 -457.182924839054 0.26537 0.05011 0.31549 -1.49260 0.06773 -1.42487 0.07718 0.19515 0.27233 1.48457 3.77349 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0745,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1819,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 276.1667117144 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.924e-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 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0745,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1819,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; 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 1265 GEPOL Volume 693.0833 GEPOL Surface-area 585.0378 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22129801 276.16671171 -733.38800973 -1191.23649042 457.84848069 -0.13114031 -911.71051893 454.48922092 2.00601131 30.000004241292 30.000004241292 60.000008482584 -30.034501497255 -2.679499860484 -32.714001357739 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 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 -529.5081 -529.4968 -529.2408 -529.1385 -529.0640 -528.5556 -29.6417 -29.3825 -29.2737 -29.1327 -28.9581 -27.3406 -15.3851 -15.3547 -15.1090 -15.0023 -14.8796 -12.8188 -12.0633 -11.9947 -11.7253 -11.5256 -11.1186 -9.5003 -9.4479 -9.3778 -9.3072 -9.2474 -8.4183 -8.3876 3.3916 4.6718 5.0711 5.7205 6.1157 7.0489 8.6732 9.2113 9.8776 10.4088 10.4559 22.7526 23.4234 23.6271 23.9441 24.6552 24.8763 25.7249 25.9980 26.3845 26.6228 27.0083 27.2013 27.3789 27.7077 28.0589 29.4655 29.4733 30.2685 31.2985 31.6048 31.9223 33.1185 33.7760 34.0561 34.7006 35.5482 37.2699 38.3584 39.9711 46.6772 48.3269 48.7094 48.7957 48.9444 49.0008 49.2897 49.3301 49.4771 49.6018 49.6981 49.7088 50.0821 50.2083 50.3901 50.4407 50.4801 50.4839 51.4720 51.4848 53.2179 53.9871 55.0103 55.1079 58.5264 69.2754 69.5888 69.9058 70.2825 70.2877 71.5374 75.2354 75.5264 76.6687 77.6699 77.8954 686.2807 692.3158 693.7669 694.5120 695.1731 698.0688 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953434 0.426275 0.415616 0.445738 0.434380 0.445394 -0.978365 0.437563 -0.993408 0.426302 0.432453 0.443305 -0.972791 0.433168 -0.943135 0.443292 -0.942351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9534 0.5737 0.5844 0.5543 0.5656 0.5546 8.9784 0.5624 8.9934 0.5737 0.5675 0.5567 8.9728 0.5668 8.9431 0.5567 8.9424 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 -0.9534 0.4263 0.4156 0.4457 0.4344 0.4454 -0.9784 0.4376 -0.9934 0.4263 0.4325 0.4433 -0.9728 0.4332 -0.9431 0.4433 -0.9424 1.6648 0.8478 0.8036 0.8371 0.8514 0.8384 1.4757 0.8468 1.4671 0.8474 0.7987 0.7872 1.4836 0.8001 1.5723 0.7875 1.5755 1.6648 0.8478 0.8036 0.8371 0.8514 0.8384 1.4757 0.8468 1.4671 0.8474 0.7987 0.7872 1.4836 0.8001 1.5723 0.7875 1.5755 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7962 0.2151 0.1817 0.2156 0.1888 0.7147 0.1376 0.6098 0.6565 0.6079 0.6491 0.7986 0.7153 0.1365 0.7868 0.7960 0.7874 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005430653 -457.182921449664 0.26537 0.05007 0.31544 -1.49260 0.06776 -1.42484 0.07718 0.19502 0.27221 1.48451 3.77332