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:-2.6785,-.9939,.035;-3.2319,-.9938,.8175;-1.8476,-1.4468,.2926;.8037,1.0646,2.5484;.1226,-1.0336,1.1771;.7037,-.016,-2.707;-1.2669,1.2535,-.6261;-1.9203,.547,-.4366;2.6364,.8529,-.0743;3.2585,.1318,.0355;-.8429,1.4215,.2256;2.0632,.5878,-.8274;-.1446,-1.8107,.6579;.2451,-1.6508,-.2099;.6078,.7429,1.6678;1.4244,.8653,1.1289;.7337,-.0398,-1.7489;-.0533,.4803,-1.4259; 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 300.8439741928 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.312e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6785,-.9939,.035;-3.2319,-.9938,.8175;-1.8476,-1.4468,.2926;.8037,1.0646,2.5484;.1226,-1.0336,1.1771;.7037,-.016,-2.707;-1.2669,1.2535,-.6261;-1.9203,.547,-.4366;2.6364,.8529,-.0743;3.2585,.1318,.0355;-.8429,1.4215,.2256;2.0632,.5878,-.8274;-.1446,-1.8107,.6579;.2451,-1.6508,-.2099;.6078,.7429,1.6678;1.4244,.8653,1.1289;.7337,-.0398,-1.7489;-.0533,.4803,-1.4259; -457.68089073 300.84397419 -758.52486493 -1230.07460801 471.54974308 -912.62667247 454.94578174 2.00601194 30.000074201840 30.000074201840 60.000148403679 -30.064919513072 -2.676780537761 -32.741700050833 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 -530.3992 -530.3092 -530.3051 -529.9500 -529.8671 -529.8173 -30.6787 -30.2994 -30.2124 -29.9640 -29.7970 -29.4882 -16.6765 -16.3112 -16.0409 -15.9512 -15.6921 -15.5258 -13.4101 -12.6179 -12.4118 -12.0197 -11.8693 -11.2798 -10.3054 -10.2046 -10.1222 -9.8683 -9.6452 -9.5683 2.5783 3.9580 3.9763 4.4124 5.5048 5.8667 7.5858 7.8907 8.1785 8.9977 9.0457 9.7133 21.9939 22.7388 23.3293 23.7814 24.0806 24.7261 24.8874 25.3753 25.6769 25.9712 26.6258 26.9128 27.5078 27.6069 28.2747 28.9136 29.1667 30.0289 30.9790 31.1721 31.5542 32.4413 32.9943 33.1415 33.7024 34.2065 35.1636 36.3947 37.5543 38.1531 45.5165 47.7734 48.1148 48.3520 48.4413 48.5172 48.6615 48.7156 48.7372 48.8270 48.9591 48.9759 49.1938 49.2930 49.4021 49.4443 50.2001 50.4982 52.0751 52.8553 53.5188 53.8364 54.4015 54.7823 66.6735 67.7714 68.1960 69.1177 69.7770 70.0944 73.3133 73.8406 74.1407 74.5782 74.8283 75.6979 685.9372 690.4903 690.9871 693.7073 694.3043 696.1747 -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 -0.865932 0.414982 0.447316 0.425319 0.440406 0.427682 -0.882689 0.451799 -0.863328 0.419323 0.432093 0.456946 -0.870887 0.429082 -0.884162 0.455348 -0.893674 0.460376 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 8.8659 0.5850 0.5527 0.5747 0.5596 0.5723 8.8827 0.5482 8.8633 0.5807 0.5679 0.5431 8.8709 0.5709 8.8842 0.5447 8.8937 0.5396 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 -0.8659 0.4150 0.4473 0.4253 0.4404 0.4277 -0.8827 0.4518 -0.8633 0.4193 0.4321 0.4569 -0.8709 0.4291 -0.8842 0.4553 -0.8937 0.4604 1.6570 0.8084 0.8236 0.8015 0.8254 0.7998 1.6688 0.8210 1.6685 0.8044 0.8196 0.8132 1.6661 0.8180 1.6549 0.8167 1.6499 0.8152 1.6570 0.8084 0.8236 0.8015 0.8254 0.7998 1.6688 0.8210 1.6685 0.8044 0.8196 0.8132 1.6661 0.8180 1.6549 0.8167 1.6499 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8080 0.6729 0.1457 0.1497 0.7983 0.7129 0.1104 0.7966 0.6754 0.7517 0.1966 0.8048 0.6653 0.1671 0.1484 0.7646 0.6477 0.6161 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006124734 -457.638281521546 0.78998 -0.05748 0.73251 -0.04388 0.03457 -0.00931 0.66242 -0.09851 0.56391 0.92447 2.34982 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:-2.6803,-.9966,.0338;-3.2334,-.9924,.8156;-1.8467,-1.4418,.2969;.8044,1.0636,2.5491;.1178,-1.0307,1.1755;.7035,-.0133,-2.7071;-1.2676,1.2515,-.6267;-1.9206,.5445,-.4376;2.6383,.8558,-.076;3.2621,.1358,.0343;-.845,1.4199,.225;2.0616,.587,-.825;-.1433,-1.8106,.6574;.2448,-1.6503,-.2102;.6071,.7505,1.6655;1.432,.8524,1.1347;.733,-.0406,-1.7498;-.0546,.4775,-1.4252; 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 300.7747635812 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.304e-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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6803,-.9966,.0338;-3.2334,-.9924,.8156;-1.8467,-1.4418,.2969;.8044,1.0636,2.5491;.1178,-1.0307,1.1755;.7035,-.0133,-2.7071;-1.2676,1.2515,-.6267;-1.9206,.5445,-.4376;2.6383,.8558,-.076;3.2621,.1358,.0343;-.845,1.4199,.225;2.0616,.587,-.825;-.1433,-1.8106,.6574;.2448,-1.6503,-.2102;.6071,.7505,1.6655;1.432,.8524,1.1347;.733,-.0406,-1.7498;-.0546,.4775,-1.4252; -457.68084271 300.77476358 -758.45560629 -1229.92174749 471.46614120 -912.62904726 454.94820455 2.00600648 30.000070606069 30.000070606069 60.000141212139 -30.065114873061 -2.676749826495 -32.741864699556 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 -530.4030 -530.3106 -530.3022 -529.9685 -529.8738 -529.8208 -30.6804 -30.3027 -30.2221 -29.9720 -29.8115 -29.4983 -16.6742 -16.3143 -16.0432 -15.9586 -15.7124 -15.5303 -13.4072 -12.6224 -12.4108 -12.0332 -11.8743 -11.2942 -10.2983 -10.2054 -10.1331 -9.8755 -9.6536 -9.5831 2.5731 3.9566 3.9710 4.4095 5.5009 5.8769 7.5616 7.8885 8.1852 8.9882 9.0289 9.7167 21.9892 22.7466 23.3403 23.7787 24.0821 24.7307 24.8845 25.3838 25.6769 25.9926 26.6248 26.9193 27.5096 27.6110 28.2767 28.8949 29.1676 30.0179 30.9780 31.1545 31.5208 32.4500 32.9686 33.1365 33.6898 34.2173 35.1621 36.4045 37.5860 38.1725 45.5066 47.7624 48.1178 48.3468 48.4380 48.5091 48.6570 48.7201 48.7291 48.8223 48.9419 48.9659 49.1862 49.2893 49.4013 49.4380 50.1899 50.4962 52.0749 52.8490 53.5208 53.8391 54.4014 54.7754 66.6588 67.7807 68.2316 69.1561 69.7500 70.1257 73.2755 73.7615 74.1751 74.5740 74.8446 75.7236 685.9283 690.4925 690.9838 693.7002 694.3319 696.1951 -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 -0.865579 0.414973 0.446842 0.425270 0.439639 0.427880 -0.882756 0.451397 -0.862651 0.418970 0.432657 0.456912 -0.870380 0.429458 -0.883779 0.454667 -0.893921 0.460401 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 8.8656 0.5850 0.5532 0.5747 0.5604 0.5721 8.8828 0.5486 8.8627 0.5810 0.5673 0.5431 8.8704 0.5705 8.8838 0.5453 8.8939 0.5396 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 -0.8656 0.4150 0.4468 0.4253 0.4396 0.4279 -0.8828 0.4514 -0.8627 0.4190 0.4327 0.4569 -0.8704 0.4295 -0.8838 0.4547 -0.8939 0.4604 1.6573 0.8084 0.8240 0.8015 0.8261 0.7996 1.6688 0.8214 1.6694 0.8046 0.8191 0.8134 1.6665 0.8177 1.6549 0.8174 1.6497 0.8152 1.6573 0.8084 0.8240 0.8015 0.8261 0.7996 1.6688 0.8214 1.6694 0.8046 0.8191 0.8134 1.6665 0.8177 1.6549 0.8174 1.6497 0.8152 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8080 0.6730 0.1459 0.1500 0.7985 0.7135 0.1104 0.7964 0.6756 0.7513 0.1968 0.8050 0.6653 0.1678 0.1484 0.7642 0.6478 0.6160 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006124364 -457.638262082108 0.79179 -0.05813 0.73366 -0.05651 0.03748 -0.01903 0.68060 -0.10313 0.57747 0.93386 2.37369 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:-2.6808,-.9962,.034;-3.2331,-.9928,.8164;-1.848,-1.4439,.295;.8077,1.0639,2.5505;.1184,-1.0321,1.1758;.7044,-.0128,-2.7063;-1.2682,1.251,-.6279;-1.9215,.5445,-.4381;2.6391,.8541,-.0748;3.2632,.1341,.0337;-.8462,1.4211,.2236;2.0621,.587,-.8243;-.1448,-1.8107,.657;.2439,-1.651,-.2106;.6102,.7452,1.6689;1.4278,.8637,1.131;.7329,-.0413,-1.749;-.054,.4783,-1.4248; 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 300.7410878950 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.303e-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 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6808,-.9962,.034;-3.2331,-.9928,.8164;-1.848,-1.4439,.295;.8077,1.0639,2.5505;.1184,-1.0321,1.1758;.7044,-.0128,-2.7063;-1.2682,1.251,-.6279;-1.9215,.5445,-.4381;2.6391,.8541,-.0748;3.2632,.1341,.0337;-.8462,1.4211,.2236;2.0621,.587,-.8243;-.1448,-1.8107,.657;.2439,-1.651,-.2106;.6102,.7452,1.6689;1.4278,.8637,1.131;.7329,-.0413,-1.749;-.054,.4783,-1.4248; -457.68082262 300.74108789 -758.42191051 -1229.85831453 471.43640402 -912.63004610 454.94922348 2.00600418 30.000070595807 30.000070595807 60.000141191614 -30.065373987841 -2.676748290440 -32.742122278281 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 -530.3986 -530.3083 -530.3003 -529.9560 -529.8720 -529.8273 -30.6773 -30.3030 -30.2176 -29.9684 -29.8085 -29.5003 -16.6767 -16.3119 -16.0419 -15.9590 -15.7065 -15.5357 -13.4077 -12.6169 -12.4148 -12.0242 -11.8737 -11.2895 -10.3036 -10.2039 -10.1229 -9.8727 -9.6552 -9.5789 2.5759 3.9594 3.9738 4.4128 5.5067 5.8597 7.5812 7.8883 8.1782 8.9942 9.0368 9.7159 22.0016 22.7441 23.3384 23.7762 24.0803 24.7319 24.8900 25.3814 25.6791 25.9835 26.6249 26.9184 27.5097 27.6073 28.2644 28.9056 29.1545 30.0212 30.9788 31.1583 31.5447 32.4544 32.9774 33.1421 33.6998 34.2136 35.1579 36.3826 37.5663 38.1598 45.5130 47.7646 48.1196 48.3473 48.4436 48.5135 48.6639 48.7127 48.7311 48.8215 48.9463 48.9675 49.1862 49.2885 49.3996 49.4367 50.1939 50.4937 52.0702 52.8575 53.5196 53.8437 54.4014 54.7801 66.6764 67.7758 68.2090 69.1499 69.7618 70.1280 73.3247 73.8248 74.1650 74.5620 74.8250 75.7250 685.9366 690.4907 690.9827 693.7120 694.3162 696.1834 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 -0.865736 0.415004 0.447019 0.425277 0.440184 0.427795 -0.882431 0.451689 -0.863280 0.419295 0.432145 0.456802 -0.870708 0.429441 -0.884196 0.455130 -0.893787 0.460358 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 8.8657 0.5850 0.5530 0.5747 0.5598 0.5722 8.8824 0.5483 8.8633 0.5807 0.5679 0.5432 8.8707 0.5706 8.8842 0.5449 8.8938 0.5396 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 -0.8657 0.4150 0.4470 0.4253 0.4402 0.4278 -0.8824 0.4517 -0.8633 0.4193 0.4321 0.4568 -0.8707 0.4294 -0.8842 0.4551 -0.8938 0.4604 1.6572 0.8083 0.8239 0.8015 0.8256 0.7997 1.6690 0.8212 1.6685 0.8044 0.8194 0.8134 1.6664 0.8177 1.6544 0.8170 1.6498 0.8152 1.6572 0.8083 0.8239 0.8015 0.8256 0.7997 1.6690 0.8212 1.6685 0.8044 0.8194 0.8134 1.6664 0.8177 1.6544 0.8170 1.6498 0.8152 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8080 0.6729 0.1460 0.1500 0.7984 0.7133 0.1102 0.7965 0.6753 0.7521 0.1966 0.8048 0.6654 0.1670 0.1484 0.7643 0.6481 0.6161 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006121913 -457.638281803104 0.78917 -0.05855 0.73062 -0.03683 0.03327 -0.00356 0.67064 -0.10097 0.56967 0.92647 2.35489 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:-2.6813,-.9939,.0348;-3.2327,-.9935,.8184;-1.8504,-1.4481,.2905;.8078,1.0629,2.5511;.1233,-1.0324,1.1765;.7059,-.0124,-2.7059;-1.2683,1.2512,-.6282;-1.9225,.5453,-.4391;2.6388,.8541,-.0752;3.2647,.1359,.0334;-.8473,1.4218,.224;2.0644,.5865,-.8263;-.1482,-1.8083,.6581;.2428,-1.6534,-.2096;.6096,.7469,1.6689;1.4284,.863,1.1323;.7333,-.0407,-1.7483;-.0551,.4772,-1.4251; 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 300.7528817026 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.304e-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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6813,-.9939,.0348;-3.2327,-.9935,.8184;-1.8504,-1.4481,.2905;.8078,1.0629,2.5511;.1233,-1.0324,1.1765;.7059,-.0124,-2.7059;-1.2683,1.2512,-.6282;-1.9225,.5453,-.4391;2.6388,.8541,-.0752;3.2647,.1359,.0334;-.8473,1.4218,.224;2.0644,.5865,-.8263;-.1482,-1.8083,.6581;.2428,-1.6534,-.2096;.6096,.7469,1.6689;1.4284,.863,1.1323;.7333,-.0407,-1.7483;-.0551,.4772,-1.4251; -457.68081764 300.75288170 -758.43369934 -1229.89657730 471.46287796 -912.62918238 454.94836474 2.00600607 30.000075440258 30.000075440258 60.000150880517 -30.065311054401 -2.676756394963 -32.742067449364 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 -530.3944 -530.3045 -530.2956 -529.9539 -529.8646 -529.8160 -30.6725 -30.2957 -30.2126 -29.9632 -29.8000 -29.4893 -16.6686 -16.3048 -16.0401 -15.9537 -15.7002 -15.5285 -13.4017 -12.6116 -12.4130 -12.0225 -11.8647 -11.2787 -10.2981 -10.1981 -10.1203 -9.8726 -9.6447 -9.5667 2.5814 3.9621 3.9779 4.4144 5.4995 5.8681 7.5799 7.8927 8.1807 8.9984 9.0406 9.7257 21.9906 22.7447 23.3436 23.7860 24.0842 24.7303 24.8913 25.3660 25.6814 25.9837 26.6288 26.9189 27.5019 27.6085 28.2733 28.9140 29.1616 30.0343 30.9765 31.1691 31.5422 32.4552 32.9815 33.1420 33.6968 34.2092 35.1702 36.3845 37.5488 38.1351 45.5199 47.7740 48.1233 48.3544 48.4455 48.5187 48.6665 48.7199 48.7385 48.8280 48.9584 48.9704 49.1905 49.2904 49.4001 49.4475 50.1977 50.4963 52.0778 52.8541 53.5283 53.8427 54.3981 54.7834 66.6648 67.7721 68.2153 69.1225 69.7689 70.1249 73.3033 73.8253 74.1449 74.5975 74.8302 75.7420 685.9440 690.4869 690.9742 693.7026 694.3060 696.1811 -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 -0.865999 0.415008 0.447507 0.425126 0.440289 0.427559 -0.882658 0.451947 -0.863279 0.419117 0.432329 0.456851 -0.870930 0.429356 -0.883929 0.455091 -0.893849 0.460464 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 8.8660 0.5850 0.5525 0.5749 0.5597 0.5724 8.8827 0.5481 8.8633 0.5809 0.5677 0.5431 8.8709 0.5706 8.8839 0.5449 8.8938 0.5395 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 -0.8660 0.4150 0.4475 0.4251 0.4403 0.4276 -0.8827 0.4519 -0.8633 0.4191 0.4323 0.4569 -0.8709 0.4294 -0.8839 0.4551 -0.8938 0.4605 1.6570 0.8084 0.8233 0.8016 0.8256 0.7999 1.6689 0.8209 1.6683 0.8046 0.8192 0.8134 1.6659 0.8176 1.6546 0.8169 1.6495 0.8151 1.6570 0.8084 0.8233 0.8016 0.8256 0.7999 1.6689 0.8209 1.6683 0.8046 0.8192 0.8134 1.6659 0.8176 1.6546 0.8169 1.6495 0.8151 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8080 0.6730 0.1458 0.1494 0.7986 0.7132 0.1103 0.7967 0.6752 0.7521 0.1967 0.8049 0.6654 0.1668 0.1484 0.7645 0.6483 0.6160 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006119373 -457.638278359994 0.80053 -0.06165 0.73888 -0.05480 0.03577 -0.01903 0.66577 -0.09869 0.56709 0.93161 2.36796 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:-2.6819,-.996,.034;-3.2341,-.9927,.8169;-1.8496,-1.4452,.294;.8092,1.0626,2.5515;.1195,-1.0319,1.1759;.706,-.0118,-2.7057;-1.2693,1.2502,-.6288;-1.9226,.5438,-.4387;2.6396,.8545,-.0755;3.2655,.1363,.0328;-.8479,1.4219,.223;2.0637,.5864,-.8253;-.1467,-1.8096,.6574;.2429,-1.6518,-.2103;.6107,.7464,1.6694;1.4291,.8629,1.1324;.733,-.0416,-1.7482;-.0542,.4779,-1.4246; 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 300.7057509324 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.304e-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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6819,-.996,.034;-3.2341,-.9927,.8169;-1.8496,-1.4452,.294;.8092,1.0626,2.5515;.1195,-1.0319,1.1759;.706,-.0118,-2.7057;-1.2693,1.2502,-.6288;-1.9226,.5438,-.4387;2.6396,.8545,-.0755;3.2655,.1363,.0328;-.8479,1.4219,.223;2.0637,.5864,-.8253;-.1467,-1.8096,.6574;.2429,-1.6518,-.2103;.6107,.7464,1.6694;1.4291,.8629,1.1324;.733,-.0416,-1.7482;-.0542,.4779,-1.4246; -457.68080646 300.70575093 -758.38655739 -1229.79420186 471.40764447 -912.62920160 454.94839514 2.00600598 30.000071873361 30.000071873361 60.000143746722 -30.065247251538 -2.676723184621 -32.741970436159 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 -530.3955 -530.3064 -530.2980 -529.9559 -529.8713 -529.8245 -30.6742 -30.2993 -30.2154 -29.9660 -29.8049 -29.4959 -16.6715 -16.3070 -16.0415 -15.9567 -15.7038 -15.5333 -13.4037 -12.6133 -12.4142 -12.0233 -11.8706 -11.2864 -10.2998 -10.2010 -10.1217 -9.8724 -9.6518 -9.5755 2.5780 3.9602 3.9741 4.4128 5.5037 5.8588 7.5798 7.8894 8.1776 8.9961 9.0355 9.7202 21.9963 22.7453 23.3435 23.7782 24.0829 24.7343 24.8913 25.3763 25.6785 25.9861 26.6258 26.9181 27.5078 27.6070 28.2633 28.9082 29.1552 30.0264 30.9777 31.1607 31.5367 32.4562 32.9752 33.1418 33.6958 34.2123 35.1629 36.3775 37.5599 38.1468 45.5150 47.7693 48.1222 48.3500 48.4455 48.5161 48.6665 48.7165 48.7343 48.8236 48.9504 48.9691 49.1869 49.2892 49.3994 49.4408 50.1965 50.4940 52.0723 52.8511 53.5228 53.8450 54.4010 54.7800 66.6695 67.7726 68.2167 69.1391 69.7634 70.1189 73.3132 73.8187 74.1563 74.5720 74.8249 75.7343 685.9392 690.4863 690.9763 693.7073 694.3117 696.1828 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 -0.865790 0.414979 0.447220 0.425170 0.440177 0.427659 -0.882444 0.451777 -0.863327 0.419207 0.432204 0.456770 -0.870800 0.429495 -0.884047 0.455058 -0.893727 0.460420 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 8.8658 0.5850 0.5528 0.5748 0.5598 0.5723 8.8824 0.5482 8.8633 0.5808 0.5678 0.5432 8.8708 0.5705 8.8840 0.5449 8.8937 0.5396 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 -0.8658 0.4150 0.4472 0.4252 0.4402 0.4277 -0.8824 0.4518 -0.8633 0.4192 0.4322 0.4568 -0.8708 0.4295 -0.8840 0.4551 -0.8937 0.4604 1.6572 0.8084 0.8236 0.8016 0.8256 0.7998 1.6690 0.8211 1.6683 0.8045 0.8192 0.8135 1.6662 0.8176 1.6544 0.8170 1.6498 0.8151 1.6572 0.8084 0.8236 0.8016 0.8256 0.7998 1.6690 0.8211 1.6683 0.8045 0.8192 0.8135 1.6662 0.8176 1.6544 0.8170 1.6498 0.8151 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8080 0.6729 0.1460 0.1499 0.7985 0.7133 0.1102 0.7966 0.6752 0.7523 0.1966 0.8049 0.6655 0.1668 0.1484 0.7643 0.6484 0.6161 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006119222 -457.638283446391 0.79630 -0.06090 0.73540 -0.04122 0.03382 -0.00740 0.67019 -0.10061 0.56958 0.93020 2.36439 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:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1758;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1323;.7339,-.041,-1.7483;-.0551,.4758,-1.4245; 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 300.6703845442 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.302e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.057 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1758;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1323;.7339,-.041,-1.7483;-.0551,.4758,-1.4245; -457.68078958 300.67038454 -758.35117412 -1229.72170447 471.37053035 -912.62938622 454.94859664 2.00600550 30.000071490942 30.000071490942 60.000142981883 -30.065270971236 -2.676709540573 -32.741980511809 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 -530.3958 -530.3029 -530.2985 -529.9598 -529.8730 -529.8270 -30.6731 -30.3003 -30.2166 -29.9667 -29.8082 -29.4987 -16.6715 -16.3068 -16.0406 -15.9600 -15.7076 -15.5356 -13.4033 -12.6149 -12.4148 -12.0249 -11.8707 -11.2879 -10.2999 -10.2014 -10.1195 -9.8753 -9.6544 -9.5781 2.5770 3.9600 3.9738 4.4135 5.4995 5.8570 7.5773 7.8914 8.1762 8.9945 9.0351 9.7201 21.9973 22.7437 23.3450 23.7775 24.0830 24.7345 24.8932 25.3740 25.6778 25.9870 26.6260 26.9193 27.5036 27.6057 28.2608 28.9050 29.1501 30.0253 30.9770 31.1587 31.5447 32.4595 32.9735 33.1403 33.6924 34.2114 35.1587 36.3742 37.5611 38.1447 45.5133 47.7668 48.1241 48.3485 48.4457 48.5140 48.6672 48.7157 48.7322 48.8231 48.9475 48.9657 49.1861 49.2881 49.3987 49.4381 50.1931 50.4905 52.0714 52.8532 53.5244 53.8454 54.3981 54.7809 66.6686 67.7716 68.2251 69.1396 69.7598 70.1264 73.3207 73.8178 74.1587 74.5709 74.8226 75.7376 685.9389 690.4886 690.9710 693.7081 694.3158 696.1818 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 -0.865810 0.415013 0.447209 0.425185 0.440200 0.427680 -0.882410 0.451786 -0.863367 0.419186 0.432217 0.456804 -0.870746 0.429470 -0.884064 0.455034 -0.893784 0.460396 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 8.8658 0.5850 0.5528 0.5748 0.5598 0.5723 8.8824 0.5482 8.8634 0.5808 0.5678 0.5432 8.8707 0.5705 8.8841 0.5450 8.8938 0.5396 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 -0.8658 0.4150 0.4472 0.4252 0.4402 0.4277 -0.8824 0.4518 -0.8634 0.4192 0.4322 0.4568 -0.8707 0.4295 -0.8841 0.4550 -0.8938 0.4604 1.6572 0.8084 0.8237 0.8016 0.8256 0.7998 1.6690 0.8211 1.6682 0.8045 0.8192 0.8134 1.6663 0.8176 1.6543 0.8170 1.6497 0.8151 1.6572 0.8084 0.8237 0.8016 0.8256 0.7998 1.6690 0.8211 1.6682 0.8045 0.8192 0.8134 1.6663 0.8176 1.6543 0.8170 1.6497 0.8151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8080 0.6729 0.1460 0.1499 0.7985 0.7133 0.1102 0.7966 0.6751 0.7524 0.1966 0.8049 0.6655 0.1668 0.1484 0.7644 0.6485 0.6161 0 1 0 2 0 7 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 11 8 15 11 16 12 13 14 15 16 17 -0.006117998 -457.638286353951 0.79444 -0.06121 0.73323 -0.04485 0.03388 -0.01096 0.66997 -0.10037 0.56960 0.92854 2.36017 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:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1758;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1323;.7339,-.041,-1.7483;-.0551,.4758,-1.4245; 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 300.6703845442 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.302e-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 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1758;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1323;.7339,-.041,-1.7483;-.0551,.4758,-1.4245; 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