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:-.3777,1.0623,-1.8206;.536,.7856,-1.6591;-.909,.2832,-1.5545;2.9706,.0797,-.9164;-1.6331,-1.0957,-.6258;-1.6962,-.7112,.2569;-1.154,.6117,1.7988;-1.5763,.833,2.6301;-.9016,-1.7328,-.5728;-1.1575,1.4396,1.243;2.0483,-.1572,-.7939;1.8656,-.0966,.1792;1.3748,-.3569,1.7535;.4802,.0348,1.8588;1.2376,-1.307,1.7868;.7743,-2.6054,-.5462;1.3385,-1.8606,-.8202;.851,-3.2669,-1.2349;-1.058,2.649,.1626;-.762,2.1491,-.6468;-1.8887,3.0612,-.0794; 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 394.4770682997 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 3.074e-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:-.3777,1.0623,-1.8206;.536,.7856,-1.6591;-.909,.2832,-1.5545;2.9706,.0797,-.9164;-1.6331,-1.0957,-.6258;-1.6962,-.7112,.2569;-1.154,.6117,1.7988;-1.5763,.833,2.6301;-.9016,-1.7328,-.5728;-1.1575,1.4396,1.243;2.0483,-.1572,-.7939;1.8656,-.0966,.1792;1.3748,-.3569,1.7535;.4802,.0348,1.8588;1.2376,-1.307,1.7868;.7743,-2.6054,-.5462;1.3385,-1.8606,-.8202;.851,-3.2669,-1.2349;-1.058,2.649,.1626;-.762,2.1491,-.6468;-1.8887,3.0612,-.0794; -533.96720813 394.47706830 -928.44427643 -1522.17613506 593.73185864 -1064.74008198 530.77287385 2.00601827 34.999944546624 34.999944546624 69.999889093249 -35.078712502105 -3.125103893560 -38.203816395665 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 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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 -530.4833 -530.4237 -530.3294 -530.2039 -529.9522 -529.5425 -529.4942 -30.7147 -30.4952 -30.2661 -30.0538 -29.8267 -29.6154 -29.2162 -16.7448 -16.5589 -16.1207 -16.0309 -15.8050 -15.4882 -15.3256 -13.2970 -13.1622 -12.4867 -12.0604 -11.8971 -11.6889 -11.1129 -10.3635 -10.2996 -10.1120 -10.0222 -9.8484 -9.4658 -9.2355 2.5250 3.4879 4.0577 4.4190 4.8996 5.5092 6.6508 7.5412 7.7880 8.6552 8.7595 9.3381 9.5092 10.0762 22.2448 22.4108 22.7777 23.4349 23.8823 24.4149 24.8796 25.0290 25.1623 25.5379 26.3562 26.5561 26.8447 27.2401 27.4550 27.6116 28.5681 28.7071 29.1937 29.5975 30.2249 30.4151 31.5822 31.7723 32.1252 32.5641 32.7238 33.3444 33.9979 34.2925 34.7507 36.1863 37.1207 37.9423 38.6586 46.3983 47.6194 48.0783 48.0931 48.2823 48.4199 48.5143 48.5812 48.6713 48.7098 48.8100 48.8805 48.9809 49.0273 49.1366 49.2642 49.4494 49.5754 49.9018 50.7967 50.9512 52.2642 53.2801 53.4476 53.5624 54.1352 54.7358 55.1192 67.3522 67.9380 68.2396 69.2331 69.5501 69.9430 70.2803 73.1742 74.0119 74.4684 74.8069 75.0906 75.4925 76.6788 687.2584 688.0371 691.5111 693.1026 694.7376 695.1687 696.4418 -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 -0.897198 0.439290 0.443277 0.428989 -0.883180 0.428689 -0.888170 0.427187 0.435871 0.465676 -0.881595 0.464199 -0.873668 0.459988 0.427771 -0.867249 0.444168 0.423558 -0.877239 0.460834 0.418802 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 8.8972 0.5607 0.5567 0.5710 8.8832 0.5713 8.8882 0.5728 0.5641 0.5343 8.8816 0.5358 8.8737 0.5400 0.5722 8.8672 0.5558 0.5764 8.8772 0.5392 0.5812 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 -0.8972 0.4393 0.4433 0.4290 -0.8832 0.4287 -0.8882 0.4272 0.4359 0.4657 -0.8816 0.4642 -0.8737 0.4600 0.4278 -0.8672 0.4442 0.4236 -0.8772 0.4608 0.4188 1.6536 0.8201 0.8292 0.7985 1.6494 0.8249 1.6636 0.7995 0.8303 0.8093 1.6728 0.8070 1.6667 0.8122 0.8036 1.6518 0.8210 0.8023 1.6566 0.8148 0.8051 1.6536 0.8201 0.8292 0.7985 1.6494 0.8249 1.6636 0.7995 0.8303 0.8093 1.6728 0.8070 1.6667 0.8122 0.8036 1.6518 0.8210 0.8023 1.6566 0.8148 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7303 0.6823 0.1930 0.1472 0.7955 0.7503 0.7118 0.7961 0.6105 0.1478 0.1185 0.1949 0.6298 0.1232 0.1756 0.6637 0.7904 0.6942 0.8017 0.6229 0.8045 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007519159 -533.916218148528 0.36553 0.06335 0.42888 -0.43641 0.07832 -0.35809 0.51135 0.02468 0.53603 0.77427 1.96804 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:-.3785,1.0627,-1.8199;.5356,.7865,-1.6595;-.9087,.282,-1.5552;2.9731,.0747,-.9176;-1.6331,-1.094,-.6247;-1.6975,-.7118,.2589;-1.1561,.6102,1.7983;-1.576,.8321,2.6309;-.9008,-1.7305,-.5727;-1.1605,1.438,1.2418;2.0505,-.1549,-.7948;1.8695,-.0984,.1791;1.374,-.3555,1.7518;.4785,.0335,1.8588;1.2393,-1.3062,1.7886;.7737,-2.6022,-.5462;1.339,-1.8588,-.8218;.8488,-3.2661,-1.2329;-1.0586,2.648,.1634;-.7605,2.1494,-.6464;-1.8889,3.0602,-.0807; 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 394.5385171840 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 3.074e-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 0.013 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 4 111.99579999999999 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:-.3785,1.0627,-1.8199;.5356,.7865,-1.6595;-.9087,.282,-1.5552;2.9731,.0747,-.9176;-1.6331,-1.094,-.6247;-1.6975,-.7118,.2589;-1.1561,.6102,1.7983;-1.576,.8321,2.6309;-.9008,-1.7305,-.5727;-1.1605,1.438,1.2418;2.0505,-.1549,-.7948;1.8695,-.0984,.1791;1.374,-.3555,1.7518;.4785,.0335,1.8588;1.2393,-1.3062,1.7886;.7737,-2.6022,-.5462;1.339,-1.8588,-.8218;.8488,-3.2661,-1.2329;-1.0586,2.648,.1634;-.7605,2.1494,-.6464;-1.8889,3.0602,-.0807; -533.96723873 394.53851718 -928.50575592 -1522.30803807 593.80228216 -1064.73936524 530.77212651 2.00601974 34.999945811607 34.999945811607 69.999891623213 -35.078645300559 -3.125135604442 -38.203780905001 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 -530.4789 -530.4199 -530.3302 -530.2012 -529.9496 -529.5370 -529.4925 -30.7132 -30.4910 -30.2657 -30.0508 -29.8222 -29.6098 -29.2106 -16.7494 -16.5523 -16.1178 -16.0329 -15.7955 -15.4828 -15.3223 -13.2929 -13.1608 -12.4853 -12.0581 -11.8966 -11.6839 -11.1060 -10.3619 -10.2937 -10.1127 -10.0217 -9.8449 -9.4628 -9.2290 2.5298 3.4924 4.0638 4.4205 4.8939 5.5153 6.6569 7.5390 7.7886 8.6600 8.7645 9.3410 9.5136 10.0802 22.2421 22.4104 22.7803 23.4325 23.8880 24.4181 24.8784 25.0301 25.1602 25.5286 26.3576 26.5505 26.8418 27.2434 27.4628 27.6154 28.5759 28.7132 29.2013 29.6089 30.2283 30.4226 31.5775 31.7834 32.1321 32.5643 32.7374 33.3480 33.9874 34.2921 34.7585 36.1759 37.1329 37.9208 38.6638 46.4040 47.6193 48.0844 48.0962 48.2872 48.4265 48.5152 48.5827 48.6692 48.7138 48.8109 48.8839 48.9830 49.0306 49.1410 49.2642 49.4554 49.5796 49.9087 50.8005 50.9518 52.2785 53.2764 53.4498 53.5670 54.1280 54.7376 55.1157 67.3534 67.9494 68.2236 69.2463 69.5464 69.9907 70.2793 73.1697 74.0010 74.4492 74.8198 75.1113 75.5007 76.6921 687.2616 688.0364 691.5055 693.1114 694.7381 695.1781 696.4459 -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 -0.897282 0.439387 0.443386 0.428916 -0.883456 0.428902 -0.888192 0.427095 0.435890 0.465756 -0.881707 0.464355 -0.873670 0.460030 0.427660 -0.867166 0.444035 0.423574 -0.877191 0.460947 0.418731 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 8.8973 0.5606 0.5566 0.5711 8.8835 0.5711 8.8882 0.5729 0.5641 0.5342 8.8817 0.5356 8.8737 0.5400 0.5723 8.8672 0.5560 0.5764 8.8772 0.5391 0.5813 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 -0.8973 0.4394 0.4434 0.4289 -0.8835 0.4289 -0.8882 0.4271 0.4359 0.4658 -0.8817 0.4644 -0.8737 0.4600 0.4277 -0.8672 0.4440 0.4236 -0.8772 0.4609 0.4187 1.6535 0.8199 0.8291 0.7985 1.6492 0.8248 1.6636 0.7995 0.8303 0.8092 1.6727 0.8069 1.6666 0.8122 0.8036 1.6519 0.8211 0.8022 1.6568 0.8147 0.8051 1.6535 0.8199 0.8291 0.7985 1.6492 0.8248 1.6636 0.7995 0.8303 0.8092 1.6727 0.8069 1.6666 0.8122 0.8036 1.6519 0.8211 0.8022 1.6568 0.8147 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7305 0.6820 0.1930 0.1473 0.7955 0.7500 0.7116 0.7961 0.6102 0.1479 0.1187 0.1951 0.6298 0.1234 0.1755 0.6636 0.7905 0.6942 0.8017 0.6227 0.8045 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007519753 -533.916225176389 0.37219 0.06285 0.43503 -0.45283 0.08093 -0.37190 0.51219 0.02441 0.53660 0.78454 1.99415 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:-.3784,1.0631,-1.8198;.5357,.7874,-1.6586;-.9089,.2832,-1.5517;2.9802,.0669,-.9155;-1.6327,-1.0928,-.624;-1.7003,-.7102,.2592;-1.1596,.6071,1.7978;-1.5758,.8302,2.632;-.8981,-1.7269,-.5702;-1.1624,1.4353,1.2409;2.0569,-.156,-.796;1.8694,-.0946,.1768;1.3744,-.3537,1.7488;.4785,.0347,1.8547;1.2398,-1.3047,1.7894;.7725,-2.5985,-.5459;1.3377,-1.8561,-.8246;.8443,-3.2652,-1.2303;-1.0596,2.6453,.1644;-.7609,2.1473,-.6463;-1.8898,3.0572,-.0818; 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 394.6029343217 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 3.072e-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:-.3784,1.0631,-1.8198;.5357,.7874,-1.6586;-.9089,.2832,-1.5517;2.9802,.0669,-.9155;-1.6327,-1.0928,-.624;-1.7003,-.7102,.2592;-1.1596,.6071,1.7978;-1.5758,.8302,2.632;-.8981,-1.7269,-.5702;-1.1624,1.4353,1.2409;2.0569,-.156,-.796;1.8694,-.0946,.1768;1.3744,-.3537,1.7488;.4785,.0347,1.8547;1.2398,-1.3047,1.7894;.7725,-2.5985,-.5459;1.3377,-1.8561,-.8246;.8443,-3.2652,-1.2303;-1.0596,2.6453,.1644;-.7609,2.1473,-.6463;-1.8898,3.0572,-.0818; -533.96727320 394.60293432 -928.57020753 -1522.43296958 593.86276206 -1064.73727087 530.76999767 2.00602384 34.999945898727 34.999945898727 69.999891797454 -35.078374625523 -3.125170317377 -38.203544942900 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 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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 0.0000 -530.4701 -530.4213 -530.3300 -530.2051 -529.9557 -529.5376 -529.5040 -30.7125 -30.4896 -30.2655 -30.0521 -29.8235 -29.6104 -29.2137 -16.7561 -16.5536 -16.1217 -16.0328 -15.7908 -15.4839 -15.3258 -13.2945 -13.1590 -12.4860 -12.0559 -11.9010 -11.6857 -11.1094 -10.3639 -10.2930 -10.1117 -10.0206 -9.8471 -9.4651 -9.2354 2.5305 3.4931 4.0693 4.4175 4.8887 5.5168 6.6555 7.5404 7.7879 8.6662 8.7660 9.3376 9.5081 10.0749 22.2539 22.4019 22.7783 23.4286 23.8910 24.4115 24.8723 25.0210 25.1611 25.5191 26.3565 26.5418 26.8423 27.2438 27.4607 27.6177 28.5817 28.7213 29.1780 29.6177 30.2248 30.4391 31.5821 31.7968 32.1415 32.5674 32.7390 33.3449 33.9773 34.3042 34.7594 36.1634 37.1396 37.9227 38.6632 46.4014 47.6189 48.0820 48.1061 48.2873 48.4286 48.5096 48.5864 48.6654 48.7115 48.8132 48.8840 48.9835 49.0231 49.1381 49.2639 49.4552 49.5788 49.9036 50.7985 50.9414 52.2912 53.2769 53.4465 53.5642 54.1126 54.7373 55.1185 67.3744 67.9267 68.2236 69.2571 69.5402 70.0205 70.2669 73.1604 74.0247 74.4560 74.8407 75.0773 75.4766 76.6823 687.2564 688.0342 691.5100 693.1275 694.7469 695.1744 696.4553 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 -0.896997 0.439240 0.443369 0.429113 -0.883784 0.429103 -0.888307 0.427154 0.435988 0.465700 -0.881952 0.464351 -0.873595 0.459780 0.427754 -0.867226 0.444245 0.423675 -0.877160 0.460802 0.418748 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 8.8970 0.5608 0.5566 0.5709 8.8838 0.5709 8.8883 0.5728 0.5640 0.5343 8.8820 0.5356 8.8736 0.5402 0.5722 8.8672 0.5558 0.5763 8.8772 0.5392 0.5813 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 -0.8970 0.4392 0.4434 0.4291 -0.8838 0.4291 -0.8883 0.4272 0.4360 0.4657 -0.8820 0.4644 -0.8736 0.4598 0.4278 -0.8672 0.4442 0.4237 -0.8772 0.4608 0.4187 1.6538 0.8200 0.8292 0.7984 1.6492 0.8247 1.6637 0.7995 0.8303 0.8092 1.6723 0.8068 1.6667 0.8125 0.8036 1.6521 0.8210 0.8022 1.6569 0.8147 0.8051 1.6538 0.8200 0.8292 0.7984 1.6492 0.8247 1.6637 0.7995 0.8303 0.8092 1.6723 0.8068 1.6667 0.8125 0.8036 1.6521 0.8210 0.8022 1.6569 0.8147 0.8051 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7309 0.6813 0.1935 0.1481 0.7953 0.7496 0.7109 0.7961 0.6099 0.1479 0.1193 0.1953 0.6299 0.1236 0.1753 0.6639 0.7905 0.6938 0.8015 0.6223 0.8045 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007524406 -533.916225068211 0.36819 0.06526 0.43345 -0.45352 0.07981 -0.37371 0.51890 0.02301 0.54191 0.78817 2.00336 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:-.3782,1.0633,-1.8192;.5363,.788,-1.6603;-.908,.2829,-1.5509;2.9813,.0651,-.9172;-1.6323,-1.0918,-.6242;-1.7009,-.7098,.2592;-1.1603,.6067,1.7977;-1.5763,.8293,2.6321;-.8981,-1.7265,-.5697;-1.1635,1.4351,1.2412;2.0573,-.156,-.7958;1.8723,-.0962,.1774;1.3744,-.3528,1.7487;.4783,.0355,1.8533;1.2398,-1.3036,1.7882;.7711,-2.5974,-.5458;1.3384,-1.856,-.8229;.843,-3.264,-1.2303;-1.0602,2.6446,.1648;-.7612,2.1464,-.6457;-1.8905,3.0559,-.0817; 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 394.6513962817 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 3.070e-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:-.3782,1.0633,-1.8192;.5363,.788,-1.6603;-.908,.2829,-1.5509;2.9813,.0651,-.9172;-1.6323,-1.0918,-.6242;-1.7009,-.7098,.2592;-1.1603,.6067,1.7977;-1.5763,.8293,2.6321;-.8981,-1.7265,-.5697;-1.1635,1.4351,1.2412;2.0573,-.156,-.7958;1.8723,-.0962,.1774;1.3744,-.3528,1.7487;.4783,.0355,1.8533;1.2398,-1.3036,1.7882;.7711,-2.5974,-.5458;1.3384,-1.856,-.8229;.843,-3.264,-1.2303;-1.0602,2.6446,.1648;-.7612,2.1464,-.6457;-1.8905,3.0559,-.0817; -533.96728838 394.65139628 -928.61868467 -1522.53156234 593.91287767 -1064.73757783 530.77028944 2.00602332 34.999946291400 34.999946291400 69.999892582800 -35.078475204870 -3.125211207486 -38.203686412356 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 -530.4746 -530.4161 -530.3335 -530.2040 -529.9494 -529.5344 -529.4989 -30.7125 -30.4885 -30.2672 -30.0507 -29.8217 -29.6078 -29.2100 -16.7571 -16.5514 -16.1213 -16.0347 -15.7876 -15.4825 -15.3242 -13.2929 -13.1587 -12.4866 -12.0563 -11.8998 -11.6832 -11.1056 -10.3634 -10.2901 -10.1141 -10.0213 -9.8433 -9.4624 -9.2319 2.5313 3.4940 4.0668 4.4201 4.8909 5.5208 6.6555 7.5421 7.7895 8.6708 8.7687 9.3424 9.5156 10.0818 22.2519 22.4059 22.7797 23.4281 23.8892 24.4122 24.8721 25.0175 25.1641 25.5157 26.3575 26.5393 26.8403 27.2434 27.4626 27.6164 28.5831 28.7219 29.1791 29.6239 30.2268 30.4413 31.5876 31.7933 32.1514 32.5709 32.7457 33.3516 33.9826 34.2992 34.7647 36.1651 37.1446 37.9193 38.6677 46.4054 47.6201 48.0854 48.1063 48.2902 48.4315 48.5109 48.5828 48.6639 48.7143 48.8125 48.8850 48.9842 49.0269 49.1393 49.2645 49.4581 49.5825 49.9085 50.8011 50.9417 52.2914 53.2817 53.4493 53.5651 54.1103 54.7344 55.1170 67.3799 67.9333 68.2310 69.2662 69.5485 70.0146 70.2712 73.1662 74.0322 74.4614 74.8396 75.0979 75.4872 76.6981 687.2601 688.0358 691.5175 693.1322 694.7537 695.1821 696.4672 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 -0.897053 0.439283 0.443460 0.429046 -0.883872 0.429110 -0.888277 0.427100 0.436116 0.465692 -0.881977 0.464399 -0.873567 0.459825 0.427676 -0.867308 0.444193 0.423751 -0.877095 0.460827 0.418673 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 8.8971 0.5607 0.5565 0.5710 8.8839 0.5709 8.8883 0.5729 0.5639 0.5343 8.8820 0.5356 8.8736 0.5402 0.5723 8.8673 0.5558 0.5762 8.8771 0.5392 0.5813 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 -0.8971 0.4393 0.4435 0.4290 -0.8839 0.4291 -0.8883 0.4271 0.4361 0.4657 -0.8820 0.4644 -0.8736 0.4598 0.4277 -0.8673 0.4442 0.4238 -0.8771 0.4608 0.4187 1.6538 0.8199 0.8291 0.7984 1.6492 0.8247 1.6637 0.7996 0.8302 0.8092 1.6722 0.8068 1.6667 0.8125 0.8037 1.6520 0.8211 0.8021 1.6569 0.8147 0.8051 1.6538 0.8199 0.8291 0.7984 1.6492 0.8247 1.6637 0.7996 0.8302 0.8092 1.6722 0.8068 1.6667 0.8125 0.8037 1.6520 0.8211 0.8021 1.6569 0.8147 0.8051 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7311 0.6811 0.1935 0.1483 0.7954 0.7496 0.7107 0.7961 0.6098 0.1480 0.1194 0.1954 0.6298 0.1238 0.1753 0.6638 0.7905 0.6937 0.8014 0.6222 0.8046 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007525354 -533.916218054459 0.37232 0.06457 0.43688 -0.45862 0.08034 -0.37829 0.51638 0.02275 0.53913 0.79034 2.00887 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:-.3776,1.0634,-1.8178;.5378,.7895,-1.6619;-.9057,.2813,-1.5513;2.9848,.0624,-.9179;-1.6316,-1.0898,-.6245;-1.7005,-.7092,.2595;-1.1611,.6063,1.7979;-1.5769,.8278,2.6325;-.8978,-1.7249,-.5707;-1.1664,1.4349,1.242;2.0596,-.1587,-.7966;1.8743,-.097,.1762;1.374,-.3505,1.7468;.4772,.0355,1.8534;1.2417,-1.3013,1.7867;.7705,-2.5962,-.5435;1.3357,-1.8541,-.8233;.8396,-3.2623,-1.2285;-1.0618,2.6431,.1658;-.7607,2.1454,-.6441;-1.8922,3.0533,-.0816; 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 394.7434234712 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 3.065e-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 0.011 sec Total time needed 0.016 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:-.3776,1.0634,-1.8178;.5378,.7895,-1.6619;-.9057,.2813,-1.5513;2.9848,.0624,-.9179;-1.6316,-1.0898,-.6245;-1.7005,-.7092,.2595;-1.1611,.6063,1.7979;-1.5769,.8278,2.6325;-.8978,-1.7249,-.5707;-1.1664,1.4349,1.242;2.0596,-.1587,-.7966;1.8743,-.097,.1762;1.374,-.3505,1.7468;.4772,.0355,1.8534;1.2417,-1.3013,1.7867;.7705,-2.5962,-.5435;1.3357,-1.8541,-.8233;.8396,-3.2623,-1.2285;-1.0618,2.6431,.1658;-.7607,2.1454,-.6441;-1.8922,3.0533,-.0816; -533.96733474 394.74342347 -928.71075822 -1522.71809183 594.00733362 -1064.73932381 530.77198906 2.00602019 34.999946519398 34.999946519398 69.999893038795 -35.078699196628 -3.125283816191 -38.203983012819 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 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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 0.0000 -530.4780 -530.4125 -530.3313 -530.1987 -529.9475 -529.5354 -529.4994 -30.7109 -30.4883 -30.2662 -30.0492 -29.8208 -29.6097 -29.2106 -16.7550 -16.5507 -16.1161 -16.0349 -15.7903 -15.4835 -15.3298 -13.2916 -13.1598 -12.4863 -12.0554 -11.8985 -11.6849 -11.1048 -10.3621 -10.2880 -10.1117 -10.0191 -9.8433 -9.4653 -9.2311 2.5336 3.4958 4.0637 4.4231 4.8968 5.5218 6.6495 7.5506 7.7972 8.6769 8.7699 9.3448 9.5214 10.0905 22.2451 22.4077 22.7815 23.4234 23.8860 24.4137 24.8723 25.0137 25.1613 25.5147 26.3545 26.5352 26.8416 27.2393 27.4667 27.6175 28.5807 28.7227 29.1652 29.6286 30.2318 30.4565 31.5874 31.7925 32.1603 32.5738 32.7590 33.3590 33.9846 34.2978 34.7765 36.1744 37.1490 37.9033 38.6707 46.4079 47.6215 48.0868 48.1067 48.2905 48.4324 48.5134 48.5892 48.6647 48.7179 48.8152 48.8848 48.9836 49.0319 49.1371 49.2606 49.4604 49.5830 49.9122 50.8019 50.9385 52.2797 53.2796 53.4518 53.5658 54.1069 54.7395 55.1066 67.3976 67.9487 68.2411 69.2717 69.5552 69.9891 70.2745 73.1784 74.0194 74.4593 74.8481 75.1161 75.5087 76.7340 687.2626 688.0387 691.5346 693.1322 694.7560 695.1942 696.4735 -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 -0.897097 0.439153 0.443644 0.428938 -0.883985 0.429261 -0.888302 0.427043 0.436026 0.465767 -0.882023 0.464541 -0.873697 0.459857 0.427687 -0.867352 0.444289 0.423699 -0.877128 0.460979 0.418699 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 8.8971 0.5608 0.5564 0.5711 8.8840 0.5707 8.8883 0.5730 0.5640 0.5342 8.8820 0.5355 8.8737 0.5401 0.5723 8.8674 0.5557 0.5763 8.8771 0.5390 0.5813 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 -0.8971 0.4392 0.4436 0.4289 -0.8840 0.4293 -0.8883 0.4270 0.4360 0.4658 -0.8820 0.4645 -0.8737 0.4599 0.4277 -0.8674 0.4443 0.4237 -0.8771 0.4610 0.4187 1.6536 0.8199 0.8290 0.7986 1.6492 0.8246 1.6637 0.7996 0.8303 0.8091 1.6720 0.8066 1.6666 0.8125 0.8036 1.6522 0.8211 0.8021 1.6569 0.8145 0.8051 1.6536 0.8199 0.8290 0.7986 1.6492 0.8246 1.6637 0.7996 0.8303 0.8091 1.6720 0.8066 1.6666 0.8125 0.8036 1.6522 0.8211 0.8021 1.6569 0.8145 0.8051 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7315 0.6806 0.1935 0.1486 0.7955 0.7494 0.7105 0.7962 0.6096 0.1480 0.1198 0.1956 0.6297 0.1241 0.1752 0.6638 0.7905 0.6933 0.8015 0.6222 0.8046 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007527784 -533.916228147993 0.37216 0.06340 0.43556 -0.46110 0.08141 -0.37969 0.51151 0.02326 0.53476 0.78731 2.00117 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:-.377,1.0639,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.0611,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; 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 394.7717260601 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 3.065e-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:-.377,1.0639,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.0611,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; -533.96735726 394.77172606 -928.73908332 -1522.77501979 594.03593647 -1064.73909935 530.77174209 2.00602070 34.999946835428 34.999946835428 69.999893670856 -35.078678584721 -3.125306884402 -38.203985469123 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 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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 0.0000 -530.4772 -530.4138 -530.3307 -530.2011 -529.9484 -529.5327 -529.4989 -30.7117 -30.4885 -30.2661 -30.0496 -29.8211 -29.6078 -29.2088 -16.7558 -16.5517 -16.1168 -16.0349 -15.7901 -15.4827 -15.3287 -13.2923 -13.1599 -12.4869 -12.0561 -11.8990 -11.6832 -11.1030 -10.3627 -10.2884 -10.1121 -10.0202 -9.8428 -9.4628 -9.2303 2.5340 3.4956 4.0646 4.4228 4.8948 5.5256 6.6511 7.5513 7.7954 8.6808 8.7719 9.3471 9.5229 10.0896 22.2473 22.4071 22.7814 23.4220 23.8864 24.4112 24.8702 25.0134 25.1641 25.5096 26.3545 26.5348 26.8410 27.2408 27.4644 27.6156 28.5817 28.7244 29.1636 29.6343 30.2318 30.4580 31.5933 31.7915 32.1696 32.5761 32.7577 33.3651 33.9796 34.3000 34.7781 36.1688 37.1519 37.9089 38.6731 46.4080 47.6223 48.0887 48.1074 48.2900 48.4334 48.5124 48.5849 48.6648 48.7182 48.8140 48.8848 48.9838 49.0316 49.1371 49.2623 49.4616 49.5850 49.9124 50.8039 50.9392 52.2849 53.2816 53.4520 53.5648 54.1021 54.7333 55.1093 67.4035 67.9409 68.2528 69.2802 69.5528 69.9958 70.2722 73.1772 74.0423 74.4638 74.8484 75.1121 75.5041 76.7277 687.2633 688.0372 691.5385 693.1386 694.7636 695.1924 696.4777 -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 -0.897112 0.439148 0.443691 0.428895 -0.884128 0.429260 -0.888333 0.427068 0.436254 0.465782 -0.881887 0.464477 -0.873713 0.459831 0.427666 -0.867415 0.444278 0.423737 -0.877188 0.460942 0.418747 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 8.8971 0.5609 0.5563 0.5711 8.8841 0.5707 8.8883 0.5729 0.5637 0.5342 8.8819 0.5355 8.8737 0.5402 0.5723 8.8674 0.5557 0.5763 8.8772 0.5391 0.5813 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 -0.8971 0.4391 0.4437 0.4289 -0.8841 0.4293 -0.8883 0.4271 0.4363 0.4658 -0.8819 0.4645 -0.8737 0.4598 0.4277 -0.8674 0.4443 0.4237 -0.8772 0.4609 0.4187 1.6537 0.8199 0.8291 0.7986 1.6492 0.8246 1.6637 0.7996 0.8301 0.8090 1.6722 0.8067 1.6665 0.8125 0.8037 1.6521 0.8211 0.8021 1.6569 0.8146 0.8051 1.6537 0.8199 0.8291 0.7986 1.6492 0.8246 1.6637 0.7996 0.8301 0.8090 1.6722 0.8067 1.6665 0.8125 0.8037 1.6521 0.8211 0.8021 1.6569 0.8146 0.8051 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7317 0.6803 0.1937 0.1489 0.7955 0.7493 0.7102 0.7961 0.6095 0.1481 0.1199 0.1956 0.6299 0.1244 0.1752 0.6637 0.7905 0.6931 0.8014 0.6220 0.8045 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007528909 -533.916229857454 0.37702 0.06286 0.43988 -0.46373 0.08131 -0.38242 0.51681 0.02213 0.53894 0.79385 2.01781 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:-.377,1.0639,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.0611,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; 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 394.7717260601 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 3.065e-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:-.377,1.0639,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.0611,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; 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