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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6053,-.0175,-1.2373;.1846,.4953,-.9824;-1.3366,.6393,-1.2202;1.8833,.1976,.3329;-.8581,-1.078,1.3053;-1.663,-1.5782,1.4489;-2.3592,1.9111,-.5566;-1.8649,2.0147,.2866;-.8715,-.7941,.3671;-2.3651,2.7761,-.9687;1.6147,1.1079,.0419;2.3983,1.5231,-.3213;.954,-2.2643,-1.8287;.4497,-3.0784,-1.8484;.3002,-1.5485,-1.8787;1.996,-1.4454,.6594;1.7851,-1.855,-.2004;1.1972,-1.582,1.1855;-.7299,1.8582,1.6391;.1529,1.8606,1.242;-.8609,.9302,1.8795; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1375570218 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 3.546e-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 0.008 sec Total time needed 0.013 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6053,-.0175,-1.2373;.1846,.4953,-.9824;-1.3366,.6393,-1.2202;1.8833,.1976,.3329;-.8581,-1.078,1.3053;-1.663,-1.5782,1.4489;-2.3592,1.9111,-.5566;-1.8649,2.0147,.2866;-.8715,-.7941,.3671;-2.3651,2.7761,-.9687;1.6147,1.1079,.0419;2.3983,1.5231,-.3213;.954,-2.2643,-1.8287;.4497,-3.0784,-1.8484;.3002,-1.5485,-1.8787;1.996,-1.4454,.6594;1.7851,-1.855,-.2004;1.1972,-1.582,1.1855;-.7299,1.8582,1.6391;.1529,1.8606,1.242;-.8609,.9302,1.8795; -533.96716914 395.13755702 -929.10472616 -1523.23628755 594.13156140 -1064.70693663 530.73976750 2.00608095 34.999987352107 34.999987352107 69.999974704213 -35.071334389303 -3.123489830097 -38.194824219400 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4088 -530.4014 -530.2716 -530.1912 -530.0636 -529.9855 -529.9536 -30.6926 -30.3623 -30.3015 -30.2277 -29.9606 -29.8190 -29.6179 -16.6434 -16.4081 -16.3219 -16.0729 -15.7301 -15.6767 -15.6552 -13.4583 -12.6149 -12.5328 -12.4609 -12.1117 -11.9050 -11.3695 -10.3356 -10.2852 -10.1843 -10.0017 -9.9021 -9.7862 -9.6684 2.5043 3.8008 3.9117 3.9954 5.6317 5.7480 5.8690 7.4001 7.8373 8.1890 8.4378 8.4652 9.0310 9.2859 21.8034 22.5474 23.2006 23.6232 23.8818 23.9874 24.6768 25.0660 25.3415 25.6560 25.7949 26.2867 26.9635 27.1716 27.7870 27.9921 28.1252 28.9493 29.0393 29.6698 30.1833 30.3406 31.0598 31.4081 32.1896 32.8571 33.0829 33.4226 33.8670 34.8872 35.0849 36.0482 36.8415 37.8451 38.4229 45.2424 47.1501 48.1147 48.2471 48.3707 48.4087 48.4632 48.5138 48.6399 48.6741 48.7201 48.8639 48.9255 48.9839 49.0866 49.2033 49.3220 49.4093 49.5128 50.5407 51.7191 51.9071 52.8087 53.1393 53.7423 54.1006 54.7712 55.6990 66.1861 66.4359 67.9898 68.4386 68.9963 69.3380 69.8397 72.7442 73.0973 73.6524 73.9835 74.2100 74.7978 74.9640 685.6957 689.3506 691.2595 691.7104 692.7972 694.3966 696.2714 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.918250 0.443666 0.463237 0.460079 -0.876178 0.423175 -0.871950 0.447832 0.438609 0.418098 -0.886294 0.428613 -0.855800 0.418392 0.453956 -0.877102 0.445935 0.438344 -0.871057 0.441116 0.435578 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9182 0.5563 0.5368 0.5399 8.8762 0.5768 8.8719 0.5522 0.5614 0.5819 8.8863 0.5714 8.8558 0.5816 0.5460 8.8771 0.5541 0.5617 8.8711 0.5589 0.5644 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9182 0.4437 0.4632 0.4601 -0.8762 0.4232 -0.8719 0.4478 0.4386 0.4181 -0.8863 0.4286 -0.8558 0.4184 0.4540 -0.8771 0.4459 0.4383 -0.8711 0.4411 0.4356 1.6587 0.8228 0.8128 0.8144 1.6509 0.8031 1.6538 0.8251 0.8350 0.8064 1.6641 0.7988 1.6650 0.8057 0.8062 1.6750 0.8225 0.8141 1.6726 0.8166 0.8204 1.6587 0.8228 0.8128 0.8144 1.6509 0.8031 1.6538 0.8251 0.8350 0.8064 1.6641 0.7988 1.6650 0.8057 0.8062 1.6750 0.8225 0.8141 1.6726 0.8166 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6929 0.6606 0.1557 0.1240 0.1498 0.6289 0.1849 0.8014 0.6695 0.6672 0.8055 0.1557 0.7956 0.8060 0.7097 0.1231 0.6989 0.7470 0.7357 0.7406 0 1 0 2 0 8 1 10 2 6 3 10 3 15 4 5 4 8 6 7 6 9 7 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007768457 -533.914094469434 -0.52878 0.13107 -0.39771 -0.11922 -0.02037 -0.13960 -0.60251 0.05660 -0.54591 0.68969 1.75306 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6069,-.0183,-1.238;.1834,.4928,-.981;-1.3373,.6394,-1.2221;1.8825,.1967,.3328;-.8595,-1.076,1.3065;-1.6633,-1.5776,1.4493;-2.3585,1.9122,-.5575;-1.8699,2.0152,.2893;-.8702,-.7952,.3673;-2.3636,2.7775,-.9682;1.6146,1.1075,.0421;2.3981,1.5229,-.3211;.9556,-2.2646,-1.8304;.4524,-3.0795,-1.8497;.3007,-1.5497,-1.8787;1.9969,-1.4462,.6588;1.7857,-1.8563,-.201;1.1975,-1.5812,1.1844;-.7298,1.8597,1.6378;.1542,1.8605,1.2439;-.8613,.9327,1.881; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0587051857 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 3.545e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6069,-.0183,-1.238;.1834,.4928,-.981;-1.3373,.6394,-1.2221;1.8825,.1967,.3328;-.8595,-1.076,1.3065;-1.6633,-1.5776,1.4493;-2.3585,1.9122,-.5575;-1.8699,2.0152,.2893;-.8702,-.7952,.3673;-2.3636,2.7775,-.9682;1.6146,1.1075,.0421;2.3981,1.5229,-.3211;.9556,-2.2646,-1.8304;.4524,-3.0795,-1.8497;.3007,-1.5497,-1.8787;1.9969,-1.4462,.6588;1.7857,-1.8563,-.201;1.1975,-1.5812,1.1844;-.7298,1.8597,1.6378;.1542,1.8605,1.2439;-.8613,.9327,1.881; -533.96712019 395.05870519 -929.02582538 -1523.08030517 594.05447979 -1064.70641337 530.73929318 2.00608176 34.999986746025 34.999986746025 69.999973492051 -35.071334017794 -3.123448916299 -38.194782934092 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4062 -530.3992 -530.2757 -530.1885 -530.0569 -529.9925 -529.9492 -30.6905 -30.3621 -30.3023 -30.2250 -29.9587 -29.8202 -29.6166 -16.6450 -16.4087 -16.3231 -16.0708 -15.7295 -15.6779 -15.6522 -13.4551 -12.6116 -12.5329 -12.4609 -12.1105 -11.9056 -11.3672 -10.3334 -10.2857 -10.1838 -10.0030 -9.9006 -9.7895 -9.6615 2.5040 3.7981 3.9142 4.0000 5.6321 5.7429 5.8692 7.4034 7.8359 8.1847 8.4342 8.4611 9.0348 9.2832 21.8157 22.5472 23.2044 23.6185 23.8828 23.9874 24.6766 25.0638 25.3388 25.6573 25.8008 26.2852 26.9646 27.1717 27.7804 27.9962 28.1220 28.9474 29.0433 29.6625 30.1795 30.3392 31.0573 31.4069 32.1879 32.8631 33.0890 33.4157 33.8643 34.8841 35.0850 36.0422 36.8438 37.8438 38.4161 45.2452 47.1543 48.1141 48.2467 48.3719 48.4101 48.4625 48.5147 48.6392 48.6742 48.7263 48.8623 48.9221 48.9825 49.0877 49.2051 49.3225 49.4064 49.5119 50.5402 51.7190 51.9071 52.8187 53.1403 53.7400 54.0992 54.7679 55.7061 66.1856 66.4315 67.9873 68.4325 68.9831 69.3363 69.8401 72.7463 73.1178 73.6408 73.9672 74.2162 74.8038 74.9563 685.6973 689.3515 691.2535 691.7064 692.7871 694.3855 696.2673 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.918261 0.443669 0.463429 0.459964 -0.876277 0.423208 -0.872055 0.448119 0.438506 0.418097 -0.886311 0.428660 -0.855713 0.418410 0.453917 -0.876895 0.445859 0.438173 -0.871270 0.441162 0.435607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9183 0.5563 0.5366 0.5400 8.8763 0.5768 8.8721 0.5519 0.5615 0.5819 8.8863 0.5713 8.8557 0.5816 0.5461 8.8769 0.5541 0.5618 8.8713 0.5588 0.5644 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9183 0.4437 0.4634 0.4600 -0.8763 0.4232 -0.8721 0.4481 0.4385 0.4181 -0.8863 0.4287 -0.8557 0.4184 0.4539 -0.8769 0.4459 0.4382 -0.8713 0.4412 0.4356 1.6588 0.8228 0.8126 0.8145 1.6506 0.8030 1.6537 0.8248 0.8351 0.8064 1.6639 0.7988 1.6651 0.8057 0.8063 1.6752 0.8226 0.8142 1.6723 0.8166 0.8203 1.6588 0.8228 0.8126 0.8145 1.6506 0.8030 1.6537 0.8248 0.8351 0.8064 1.6639 0.7988 1.6651 0.8057 0.8063 1.6752 0.8226 0.8142 1.6723 0.8166 0.8203 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6929 0.6607 0.1558 0.1239 0.1495 0.6289 0.1849 0.8014 0.6696 0.6675 0.8055 0.1551 0.7955 0.8060 0.7097 0.1232 0.6989 0.7471 0.7357 0.7408 0 1 0 2 0 8 1 10 2 6 3 10 3 15 4 5 4 8 6 7 6 9 7 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007765188 -533.914092009141 -0.52912 0.13107 -0.39805 -0.12517 -0.01905 -0.14421 -0.59330 0.05428 -0.53902 0.68541 1.74217 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9565,-2.2648,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0077490358 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 3.545e-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 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9565,-2.2648,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; -533.96709529 395.00774904 -928.97484433 -1522.97682805 594.00198372 -1064.70686195 530.73976665 2.00608081 34.999988351778 34.999988351778 69.999976703556 -35.071351146471 -3.123419463036 -38.194770609508 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4063 -530.3978 -530.2750 -530.1922 -530.0612 -529.9874 -529.9549 -30.6907 -30.3618 -30.3014 -30.2277 -29.9622 -29.8191 -29.6191 -16.6443 -16.4099 -16.3224 -16.0731 -15.7290 -15.6786 -15.6553 -13.4535 -12.6131 -12.5330 -12.4594 -12.1113 -11.9066 -11.3698 -10.3323 -10.2845 -10.1850 -10.0041 -9.9033 -9.7866 -9.6678 2.5036 3.7978 3.9142 3.9977 5.6283 5.7495 5.8661 7.3979 7.8313 8.1842 8.4351 8.4611 9.0287 9.2844 21.8134 22.5487 23.2044 23.6217 23.8851 23.9900 24.6784 25.0653 25.3422 25.6579 25.7959 26.2886 26.9639 27.1750 27.7857 27.9911 28.1194 28.9484 29.0378 29.6636 30.1746 30.3355 31.0524 31.3998 32.1869 32.8609 33.0879 33.4104 33.8604 34.8852 35.0783 36.0517 36.8463 37.8452 38.4194 45.2431 47.1514 48.1150 48.2467 48.3708 48.4112 48.4640 48.5148 48.6385 48.6756 48.7214 48.8644 48.9257 48.9830 49.0854 49.2011 49.3220 49.4079 49.5112 50.5386 51.7182 51.9053 52.8125 53.1400 53.7393 54.0993 54.7664 55.7017 66.1814 66.4276 67.9844 68.4320 68.9966 69.3336 69.8404 72.7431 73.0993 73.6501 73.9717 74.2066 74.8062 74.9523 685.6956 689.3465 691.2528 691.7024 692.7926 694.3888 696.2639 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.918098 0.443582 0.463284 0.460035 -0.876271 0.423226 -0.871994 0.447896 0.438520 0.418122 -0.886390 0.428612 -0.855671 0.418457 0.453907 -0.877036 0.445895 0.438319 -0.870999 0.441153 0.435453 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9181 0.5564 0.5367 0.5400 8.8763 0.5768 8.8720 0.5521 0.5615 0.5819 8.8864 0.5714 8.8557 0.5815 0.5461 8.8770 0.5541 0.5617 8.8710 0.5588 0.5645 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9181 0.4436 0.4633 0.4600 -0.8763 0.4232 -0.8720 0.4479 0.4385 0.4181 -0.8864 0.4286 -0.8557 0.4185 0.4539 -0.8770 0.4459 0.4383 -0.8710 0.4412 0.4355 1.6588 0.8229 0.8127 0.8145 1.6506 0.8030 1.6537 0.8250 0.8351 0.8063 1.6638 0.7988 1.6652 0.8056 0.8062 1.6751 0.8226 0.8141 1.6726 0.8166 0.8204 1.6588 0.8229 0.8127 0.8145 1.6506 0.8030 1.6537 0.8250 0.8351 0.8063 1.6638 0.7988 1.6652 0.8056 0.8062 1.6751 0.8226 0.8141 1.6726 0.8166 0.8204 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6930 0.6609 0.1558 0.1239 0.1494 0.6287 0.1850 0.8014 0.6695 0.6676 0.8055 0.1553 0.7956 0.8059 0.7099 0.1231 0.6990 0.7469 0.7357 0.7410 0 1 0 2 0 8 1 10 2 6 3 10 3 15 4 5 4 8 6 7 6 9 7 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007763432 -533.914093901569 -0.53108 0.13138 -0.39969 -0.12063 -0.02074 -0.14137 -0.60047 0.05503 -0.54543 0.69082 1.75593 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9565,-2.2648,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0077490358 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 3.545e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9565,-2.2648,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; -533.96709329 395.00774904 -928.97484232 -1522.97671883 594.00187651 -1064.70673251 530.73963923 2.00608105 34.999988351429 34.999988351429 69.999976702858 -35.071347442346 -3.123419368499 -38.194766810845 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4064 -530.3975 -530.2750 -530.1918 -530.0616 -529.9865 -529.9547 -30.6906 -30.3617 -30.3013 -30.2278 -29.9622 -29.8189 -29.6190 -16.6443 -16.4099 -16.3222 -16.0732 -15.7288 -15.6785 -15.6553 -13.4534 -12.6130 -12.5329 -12.4593 -12.1113 -11.9065 -11.3697 -10.3322 -10.2844 -10.1849 -10.0039 -9.9034 -9.7863 -9.6677 2.5037 3.7979 3.9142 3.9977 5.6282 5.7497 5.8661 7.3979 7.8315 8.1843 8.4352 8.4610 9.0286 9.2845 21.8134 22.5488 23.2044 23.6218 23.8852 23.9900 24.6785 25.0653 25.3422 25.6581 25.7959 26.2886 26.9641 27.1750 27.7858 27.9912 28.1194 28.9485 29.0378 29.6637 30.1746 30.3356 31.0525 31.3998 32.1869 32.8610 33.0880 33.4104 33.8605 34.8853 35.0784 36.0518 36.8464 37.8454 38.4195 45.2432 47.1514 48.1151 48.2467 48.3708 48.4113 48.4641 48.5148 48.6385 48.6757 48.7213 48.8646 48.9259 48.9830 49.0854 49.2010 49.3220 49.4080 49.5113 50.5387 51.7183 51.9053 52.8126 53.1400 53.7394 54.0994 54.7663 55.7017 66.1814 66.4278 67.9846 68.4320 68.9966 69.3336 69.8404 72.7432 73.0993 73.6503 73.9718 74.2066 74.8063 74.9523 685.6957 689.3465 691.2529 691.7025 692.7928 694.3891 696.2642 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.918090 0.443579 0.463280 0.460033 -0.876273 0.423226 -0.871997 0.447894 0.438519 0.418125 -0.886387 0.428609 -0.855673 0.418458 0.453908 -0.877030 0.445892 0.438317 -0.870995 0.441152 0.435452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9181 0.5564 0.5367 0.5400 8.8763 0.5768 8.8720 0.5521 0.5615 0.5819 8.8864 0.5714 8.8557 0.5815 0.5461 8.8770 0.5541 0.5617 8.8710 0.5588 0.5645 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9181 0.4436 0.4633 0.4600 -0.8763 0.4232 -0.8720 0.4479 0.4385 0.4181 -0.8864 0.4286 -0.8557 0.4185 0.4539 -0.8770 0.4459 0.4383 -0.8710 0.4412 0.4355 1.6588 0.8229 0.8127 0.8145 1.6506 0.8030 1.6537 0.8250 0.8351 0.8063 1.6638 0.7988 1.6652 0.8056 0.8062 1.6751 0.8226 0.8141 1.6726 0.8166 0.8204 1.6588 0.8229 0.8127 0.8145 1.6506 0.8030 1.6537 0.8250 0.8351 0.8063 1.6638 0.7988 1.6652 0.8056 0.8062 1.6751 0.8226 0.8141 1.6726 0.8166 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6930 0.6609 0.1558 0.1239 0.1494 0.6287 0.1850 0.8014 0.6695 0.6676 0.8055 0.1553 0.7956 0.8059 0.7099 0.1231 0.6990 0.7469 0.7357 0.7410 0 1 0 2 0 8 1 10 2 6 3 10 3 15 4 5 4 8 6 7 6 9 7 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007763432 -533.914091894691 -0.53108 0.13140 -0.39968 -0.12063 -0.02077 -0.14140 -0.60047 0.05508 -0.54539 0.69079 1.75584