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:-.4268,.044,-1.4152;-.245,.7879,-.8097;-.2569,-.7359,-.8527;1.8988,-.7438,.8693;-1.6151,-.1342,1.8942;-1.0872,.6698,1.7898;-3.1253,.0183,-.4767;-3.5905,.8262,-.7002;-2.2988,-.0688,1.2017;-2.3221,.0162,-1.0239;2.4033,.0648,.7047;2.5873,.0453,-.2531;.0936,-1.76,.6883;-.1294,-2.687,.7872;-.5487,-1.2532,1.2515;2.3441,.0525,-2.1036;2.5963,-.7302,-2.595;1.3727,.0758,-2.1229;.3308,1.715,.7258;1.1711,1.1917,.8119;.5835,2.6397,.7373; 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 394.5543021674 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 3.498e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 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:-.4268,.044,-1.4152;-.245,.7879,-.8097;-.2569,-.7359,-.8527;1.8988,-.7438,.8693;-1.6151,-.1342,1.8942;-1.0872,.6698,1.7898;-3.1253,.0183,-.4767;-3.5905,.8262,-.7002;-2.2988,-.0688,1.2017;-2.3221,.0162,-1.0239;2.4033,.0648,.7047;2.5873,.0453,-.2531;.0936,-1.76,.6883;-.1294,-2.687,.7872;-.5487,-1.2532,1.2515;2.3441,.0525,-2.1036;2.5963,-.7302,-2.595;1.3727,.0758,-2.1229;.3308,1.715,.7258;1.1711,1.1917,.8119;.5835,2.6397,.7373; -533.96856061 394.55430217 -928.52286278 -1522.01363700 593.49077422 -1064.70280625 530.73424564 2.00609404 34.999995035333 34.999995035333 69.999990070666 -35.068567063642 -3.123293599484 -38.191860663127 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 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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 -530.3883 -530.3732 -530.3681 -530.2584 -530.2549 -529.9328 -529.9165 -30.7228 -30.3807 -30.3026 -30.2597 -30.0834 -29.7992 -29.6181 -16.4787 -16.4146 -16.2640 -16.1510 -15.8910 -15.6971 -15.6886 -13.5256 -12.6077 -12.5176 -12.3573 -12.2199 -12.0019 -11.3935 -10.3704 -10.2556 -10.2442 -10.0604 -9.9379 -9.7969 -9.6822 2.4970 3.7638 3.8778 3.9583 5.6441 5.8282 5.8924 7.5107 7.8267 7.8925 8.3916 8.4292 9.1928 9.2871 21.9466 21.9995 23.5726 23.6414 23.8674 23.8932 24.6105 25.0897 25.4282 25.8943 26.1012 26.2307 26.8540 27.0118 27.3920 27.4789 28.5236 28.5844 29.0552 29.6013 30.2987 30.3817 31.0177 31.3959 32.3945 32.7491 33.1181 33.6326 33.6952 34.8149 35.0355 36.3604 37.1031 37.7145 38.7298 45.1954 47.5874 47.9647 48.2260 48.3340 48.3810 48.4976 48.5184 48.5476 48.5659 48.6221 48.8814 48.9260 48.9340 49.0685 49.1308 49.1976 49.4496 50.1312 50.5012 51.3433 51.5817 52.7200 53.3927 53.6788 53.9882 54.9395 55.0557 66.3693 66.7079 67.6785 67.9481 68.1817 69.6946 69.7644 72.9850 73.1685 73.7404 73.7804 74.1833 74.5669 75.0473 685.6376 689.3634 691.1580 691.7580 692.6352 694.7666 696.1785 -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 -0.892147 0.440531 0.440618 0.438408 -0.880651 0.439043 -0.854952 0.418963 0.445005 0.441049 -0.879635 0.445888 -0.888552 0.427174 0.457436 -0.855402 0.419403 0.441076 -0.888564 0.457697 0.427612 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 8.8921 0.5595 0.5594 0.5616 8.8807 0.5610 8.8550 0.5810 0.5550 0.5590 8.8796 0.5541 8.8886 0.5728 0.5426 8.8554 0.5806 0.5589 8.8886 0.5423 0.5724 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 -0.8921 0.4405 0.4406 0.4384 -0.8807 0.4390 -0.8550 0.4190 0.4450 0.4410 -0.8796 0.4459 -0.8886 0.4272 0.4574 -0.8554 0.4194 0.4411 -0.8886 0.4577 0.4276 1.6793 0.8273 0.8274 0.8165 1.6710 0.8166 1.6628 0.8053 0.8232 0.8230 1.6724 0.8224 1.6587 0.8002 0.8174 1.6626 0.8050 0.8232 1.6598 0.8173 0.7998 1.6793 0.8273 0.8274 0.8165 1.6710 0.8166 1.6628 0.8053 0.8232 0.8230 1.6724 0.8224 1.6587 0.8002 0.8174 1.6626 0.8050 0.8232 1.6598 0.8173 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6997 0.6992 0.1135 0.1140 0.1232 0.1237 0.7410 0.7386 0.7001 0.1879 0.8055 0.1228 0.7076 0.6989 0.1885 0.1232 0.7968 0.6281 0.8051 0.7072 0.6273 0.7964 0 1 0 2 0 9 0 17 1 18 2 12 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 15 12 13 12 14 15 16 15 17 18 19 18 20 -0.007764671 -533.915382054627 -0.23165 0.03458 -0.19707 0.02750 -0.00147 0.02603 -0.78549 0.09520 -0.69029 0.71834 1.82587 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:-.4272,.0443,-1.4159;-.2431,.7877,-.8108;-.2597,-.7356,-.853;1.9023,-.7419,.8722;-1.6142,-.136,1.8941;-1.0874,.669,1.7914;-3.1229,.0196,-.4767;-3.5846,.829,-.6982;-2.2985,-.0699,1.2026;-2.3214,.0139,-1.0265;2.4028,.0685,.7035;2.5879,.0443,-.2539;.0937,-1.7598,.6878;-.1296,-2.687,.7827;-.5495,-1.2543,1.2513;2.341,.054,-2.1042;2.5942,-.7334,-2.5879;1.3695,.0756,-2.1238;.3301,1.7153,.7245;1.1693,1.1911,.8152;.5826,2.6397,.7344; 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 394.6530492807 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 3.494e-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:-.4272,.0443,-1.4159;-.2431,.7877,-.8108;-.2597,-.7356,-.853;1.9023,-.7419,.8722;-1.6142,-.136,1.8941;-1.0874,.669,1.7914;-3.1229,.0196,-.4767;-3.5846,.829,-.6982;-2.2985,-.0699,1.2026;-2.3214,.0139,-1.0265;2.4028,.0685,.7035;2.5879,.0443,-.2539;.0937,-1.7598,.6878;-.1296,-2.687,.7827;-.5495,-1.2543,1.2513;2.341,.054,-2.1042;2.5942,-.7334,-2.5879;1.3695,.0756,-2.1238;.3301,1.7153,.7245;1.1693,1.1911,.8152;.5826,2.6397,.7344; -533.96855569 394.65304928 -928.62160497 -1522.21519855 593.59359358 -1064.70758397 530.73902828 2.00608496 34.999997964659 34.999997964659 69.999995929318 -35.069231589079 -3.123382948152 -38.192614537232 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 -530.3801 -530.3678 -530.3604 -530.2561 -530.2531 -529.9362 -529.9179 -30.7216 -30.3802 -30.3008 -30.2576 -30.0826 -29.8002 -29.6180 -16.4801 -16.4143 -16.2615 -16.1486 -15.8901 -15.6996 -15.6922 -13.5227 -12.5990 -12.5181 -12.3584 -12.2177 -12.0056 -11.3909 -10.3674 -10.2519 -10.2417 -10.0609 -9.9338 -9.7960 -9.6806 2.5022 3.7692 3.8842 3.9644 5.6510 5.8225 5.8896 7.5130 7.8370 7.8961 8.3858 8.4287 9.2013 9.2958 21.9424 22.0001 23.5767 23.6409 23.8671 23.8916 24.6005 25.0957 25.4192 25.8916 26.0952 26.2349 26.8505 27.0183 27.3914 27.4792 28.5248 28.5860 29.0628 29.6057 30.3021 30.3817 31.0162 31.4004 32.3962 32.7525 33.1161 33.6400 33.6977 34.8378 35.0423 36.3194 37.1111 37.7180 38.7151 45.2108 47.5935 47.9644 48.2287 48.3373 48.3822 48.4958 48.5179 48.5488 48.5685 48.6228 48.8797 48.9277 48.9349 49.0750 49.1318 49.1992 49.4442 50.1310 50.4985 51.3297 51.5740 52.7108 53.3825 53.6812 53.9807 54.9420 55.0529 66.3668 66.6924 67.6799 67.9684 68.1771 69.7061 69.7742 72.9960 73.1729 73.7555 73.7834 74.1859 74.5907 75.0781 685.6480 689.3555 691.1612 691.7608 692.6390 694.7655 696.1789 -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 -0.892324 0.440758 0.440505 0.438343 -0.880675 0.439042 -0.855254 0.419056 0.445176 0.441221 -0.879572 0.445864 -0.888652 0.426951 0.457532 -0.855219 0.419108 0.441225 -0.888700 0.458038 0.427580 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 8.8923 0.5592 0.5595 0.5617 8.8807 0.5610 8.8553 0.5809 0.5548 0.5588 8.8796 0.5541 8.8887 0.5730 0.5425 8.8552 0.5809 0.5588 8.8887 0.5420 0.5724 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 -0.8923 0.4408 0.4405 0.4383 -0.8807 0.4390 -0.8553 0.4191 0.4452 0.4412 -0.8796 0.4459 -0.8887 0.4270 0.4575 -0.8552 0.4191 0.4412 -0.8887 0.4580 0.4276 1.6794 0.8272 0.8275 0.8164 1.6710 0.8166 1.6626 0.8052 0.8231 0.8229 1.6722 0.8225 1.6583 0.8003 0.8173 1.6629 0.8052 0.8231 1.6597 0.8169 0.7998 1.6794 0.8272 0.8275 0.8164 1.6710 0.8166 1.6626 0.8052 0.8231 0.8229 1.6722 0.8225 1.6583 0.8003 0.8173 1.6629 0.8052 0.8231 1.6597 0.8169 0.7998 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6994 0.6992 0.1136 0.1143 0.1234 0.1239 0.7415 0.7387 0.7000 0.1879 0.8055 0.1227 0.7074 0.6987 0.1881 0.1235 0.7970 0.6279 0.8054 0.7068 0.6272 0.7964 0 1 0 2 0 9 0 17 1 18 2 12 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 15 12 13 12 14 15 16 15 17 18 19 18 20 -0.007766562 -533.915377885068 -0.22852 0.03440 -0.19412 0.01403 0.00300 0.01703 -0.77446 0.09427 -0.68019 0.70755 1.79845 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:-.427,.0445,-1.4162;-.2435,.7875,-.8105;-.259,-.7353,-.8536;1.9045,-.7403,.8733;-1.6138,-.1388,1.8941;-1.0876,.6668,1.7931;-3.1213,.0203,-.4783;-3.5783,.8332,-.6948;-2.2971,-.0724,1.2018;-2.3187,.0148,-1.0266;2.4035,.0709,.7047;2.5859,.0491,-.2532;.0932,-1.7607,.6863;-.1317,-2.6877,.7777;-.5489,-1.255,1.2512;2.3388,.0531,-2.104;2.5901,-.7394,-2.5805;1.3672,.0759,-2.1227;.3295,1.7145,.7264;1.1714,1.1935,.8101;.5781,2.6399,.7306; 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 394.7114929193 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 3.489e-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 0.014 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:-.427,.0445,-1.4162;-.2435,.7875,-.8105;-.259,-.7353,-.8536;1.9045,-.7403,.8733;-1.6138,-.1388,1.8941;-1.0876,.6668,1.7931;-3.1213,.0203,-.4783;-3.5783,.8332,-.6948;-2.2971,-.0724,1.2018;-2.3187,.0148,-1.0266;2.4035,.0709,.7047;2.5859,.0491,-.2532;.0932,-1.7607,.6863;-.1317,-2.6877,.7777;-.5489,-1.255,1.2512;2.3388,.0531,-2.104;2.5901,-.7394,-2.5805;1.3672,.0759,-2.1227;.3295,1.7145,.7264;1.1714,1.1935,.8101;.5781,2.6399,.7306; -533.96856247 394.71149292 -928.68005539 -1522.32033256 593.64027717 -1064.70920084 530.74063837 2.00608192 34.999998202796 34.999998202796 69.999996405592 -35.069438566661 -3.123432418429 -38.192870985090 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 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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 -530.3823 -530.3748 -530.3594 -530.2609 -530.2494 -529.9451 -529.9207 -30.7279 -30.3840 -30.3048 -30.2591 -30.0895 -29.8059 -29.6228 -16.4834 -16.4187 -16.2641 -16.1500 -15.8982 -15.7090 -15.6963 -13.5242 -12.5997 -12.5215 -12.3668 -12.2191 -12.0143 -11.3967 -10.3696 -10.2562 -10.2425 -10.0626 -9.9364 -9.8025 -9.6862 2.4986 3.7685 3.8856 3.9638 5.6500 5.8169 5.8865 7.5083 7.8414 7.8950 8.3791 8.4247 9.2084 9.2963 21.9293 21.9940 23.5787 23.6450 23.8703 23.8899 24.5850 25.0987 25.4088 25.8840 26.0862 26.2349 26.8443 27.0209 27.3890 27.4696 28.5231 28.5904 29.0618 29.6021 30.3030 30.3815 31.0018 31.3950 32.4008 32.7580 33.1114 33.6379 33.7042 34.8437 35.0442 36.3292 37.1113 37.7319 38.7120 45.2137 47.5885 47.9579 48.2234 48.3406 48.3820 48.4901 48.5135 48.5420 48.5635 48.6190 48.8776 48.9284 48.9305 49.0729 49.1270 49.1934 49.4415 50.1221 50.4884 51.3201 51.5677 52.6963 53.3862 53.6867 53.9728 54.9371 55.0421 66.3698 66.6945 67.6735 67.9712 68.1788 69.7241 69.7873 73.0010 73.1800 73.7410 73.7877 74.1754 74.6235 75.0939 685.6482 689.3561 691.1718 691.7678 692.6489 694.7771 696.1858 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 -0.892135 0.440446 0.440534 0.438369 -0.880543 0.439198 -0.855155 0.418953 0.445008 0.441214 -0.879168 0.445742 -0.888868 0.426948 0.457640 -0.855279 0.419105 0.441284 -0.888807 0.458020 0.427495 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 8.8921 0.5596 0.5595 0.5616 8.8805 0.5608 8.8552 0.5810 0.5550 0.5588 8.8792 0.5543 8.8889 0.5731 0.5424 8.8553 0.5809 0.5587 8.8888 0.5420 0.5725 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 -0.8921 0.4404 0.4405 0.4384 -0.8805 0.4392 -0.8552 0.4190 0.4450 0.4412 -0.8792 0.4457 -0.8889 0.4269 0.4576 -0.8553 0.4191 0.4413 -0.8888 0.4580 0.4275 1.6798 0.8275 0.8276 0.8163 1.6712 0.8164 1.6628 0.8052 0.8233 0.8229 1.6727 0.8226 1.6580 0.8003 0.8172 1.6630 0.8052 0.8231 1.6594 0.8169 0.7999 1.6798 0.8275 0.8276 0.8163 1.6712 0.8164 1.6628 0.8052 0.8233 0.8229 1.6727 0.8226 1.6580 0.8003 0.8172 1.6630 0.8052 0.8231 1.6594 0.8169 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6994 0.6989 0.1138 0.1147 0.1237 0.1243 0.7418 0.7388 0.7000 0.1880 0.8055 0.1229 0.7072 0.6986 0.1886 0.1238 0.7969 0.6277 0.8054 0.7065 0.6267 0.7965 0 1 0 2 0 9 0 17 1 18 2 12 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 15 12 13 12 14 15 16 15 17 18 19 18 20 -0.007770188 -533.915380199024 -0.22765 0.03487 -0.19278 0.01901 0.00174 0.02075 -0.77422 0.09567 -0.67855 0.70571 1.79377 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:-.4263,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5773;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; 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 394.7355089495 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 3.488e-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 0.010 sec Total time needed 0.015 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:-.4263,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5773;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; -533.96858211 394.73550895 -928.70409106 -1522.35921327 593.65512220 -1064.70719835 530.73861624 2.00608579 34.999996035820 34.999996035820 69.999992071639 -35.069123063907 -3.123428065682 -38.192551129589 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 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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 -530.3876 -530.3801 -530.3641 -530.2589 -530.2555 -529.9492 -529.9306 -30.7320 -30.3869 -30.3064 -30.2605 -30.0921 -29.8109 -29.6278 -16.4880 -16.4203 -16.2659 -16.1492 -15.9026 -15.7119 -15.7020 -13.5295 -12.6023 -12.5255 -12.3704 -12.2220 -12.0197 -11.4041 -10.3749 -10.2585 -10.2454 -10.0628 -9.9384 -9.8076 -9.6924 2.4925 3.7662 3.8828 3.9590 5.6507 5.8122 5.8779 7.5083 7.8458 7.8969 8.3766 8.4233 9.1976 9.2915 21.9166 21.9975 23.5748 23.6460 23.8585 23.8861 24.5836 25.0967 25.4011 25.8786 26.0833 26.2324 26.8373 27.0219 27.3847 27.4677 28.5234 28.5808 29.0559 29.5917 30.3088 30.3767 30.9948 31.3914 32.4071 32.7779 33.1048 33.6409 33.7102 34.8492 35.0417 36.3246 37.1058 37.7291 38.7334 45.2096 47.5866 47.9549 48.2189 48.3352 48.3781 48.4877 48.5097 48.5400 48.5605 48.6100 48.8733 48.9259 48.9293 49.0717 49.1199 49.1885 49.4377 50.1136 50.4833 51.3241 51.5622 52.6875 53.3744 53.6871 53.9770 54.9362 55.0350 66.3795 66.7029 67.6787 67.9789 68.1795 69.7038 69.7651 72.9961 73.1826 73.7427 73.7901 74.1879 74.6011 75.0788 685.6427 689.3581 691.1788 691.7710 692.6555 694.7839 696.1845 -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 -0.892214 0.440529 0.440535 0.438248 -0.880273 0.438991 -0.855061 0.418891 0.444925 0.441171 -0.879112 0.445904 -0.888884 0.427067 0.457462 -0.855380 0.419137 0.441427 -0.888927 0.457903 0.427662 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 8.8922 0.5595 0.5595 0.5618 8.8803 0.5610 8.8551 0.5811 0.5551 0.5588 8.8791 0.5541 8.8889 0.5729 0.5425 8.8554 0.5809 0.5586 8.8889 0.5421 0.5723 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 -0.8922 0.4405 0.4405 0.4382 -0.8803 0.4390 -0.8551 0.4189 0.4449 0.4412 -0.8791 0.4459 -0.8889 0.4271 0.4575 -0.8554 0.4191 0.4414 -0.8889 0.4579 0.4277 1.6799 0.8274 0.8277 0.8163 1.6715 0.8166 1.6629 0.8053 0.8234 0.8230 1.6729 0.8226 1.6579 0.8003 0.8174 1.6631 0.8051 0.8230 1.6593 0.8170 0.7998 1.6799 0.8274 0.8277 0.8163 1.6715 0.8166 1.6629 0.8053 0.8234 0.8230 1.6729 0.8226 1.6579 0.8003 0.8174 1.6631 0.8051 0.8230 1.6593 0.8170 0.7998 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6992 0.6986 0.1141 0.1149 0.1238 0.1246 0.7422 0.7391 0.6999 0.1882 0.8056 0.1232 0.7069 0.6982 0.1888 0.1241 0.7969 0.6277 0.8054 0.7062 0.6267 0.7963 0 1 0 2 0 9 0 17 1 18 2 12 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 15 12 13 12 14 15 16 15 17 18 19 18 20 -0.007773415 -533.915382049965 -0.23067 0.03603 -0.19464 0.02406 0.00065 0.02471 -0.76321 0.09399 -0.66922 0.69739 1.77261 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:-.4263,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5773;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; 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 394.7355089495 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 3.488e-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:-.4263,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5773;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; 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