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:1.281,.4491,-1.4564;1.6451,.9088,-.6884;1.4566,-.4886,-1.2996;.6214,2.2273,1.0715;.1846,-.7768,1.6559;-.5385,-.4138,1.1173;-1.3221,.38,-.5333;-.4643,.4518,-1.0035;.7773,-.0152,1.7533;-1.7171,-.4488,-.8595;1.4743,1.7513,1.1938;2.0225,2.3123,1.7446;-1.6857,-2.2974,-1.2648;-.7423,-2.456,-1.0899;-2.1557,-2.8369,-.6272;1.0123,-2.2816,-.3755;1.6006,-3.0049,-.1532;.7917,-1.8138,.4687;-.9912,2.7774,.7101;-1.3711,1.9657,.3209;-1.0187,3.4277,.0051; 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 394.0837966185 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 3.572e-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:1.281,.4491,-1.4564;1.6451,.9088,-.6884;1.4566,-.4886,-1.2996;.6214,2.2273,1.0715;.1846,-.7768,1.6559;-.5385,-.4138,1.1173;-1.3221,.38,-.5333;-.4643,.4518,-1.0035;.7773,-.0152,1.7533;-1.7171,-.4488,-.8595;1.4743,1.7513,1.1938;2.0225,2.3123,1.7446;-1.6857,-2.2974,-1.2648;-.7423,-2.456,-1.0899;-2.1557,-2.8369,-.6272;1.0123,-2.2816,-.3755;1.6006,-3.0049,-.1532;.7917,-1.8138,.4687;-.9912,2.7774,.7101;-1.3711,1.9657,.3209;-1.0187,3.4277,.0051; -533.96649832 394.08379662 -928.05029494 -1521.22217989 593.17188495 -1064.70110016 530.73460184 2.00608948 35.000198221121 35.000198221121 70.000396442241 -35.070572332009 -3.122688228148 -38.193260560157 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 -530.4401 -530.4043 -530.3475 -530.0741 -530.0182 -529.8933 -529.8509 -30.6624 -30.4880 -30.2020 -30.0636 -29.9566 -29.8886 -29.4675 -16.6396 -16.5003 -16.2488 -15.9464 -15.7222 -15.6807 -15.5571 -13.3073 -12.7953 -12.6429 -12.0575 -12.0273 -11.9722 -11.3072 -10.3314 -10.2772 -10.1663 -10.0612 -9.8463 -9.7042 -9.5487 2.5380 3.4217 4.0733 4.3437 5.2443 5.6837 6.3839 7.3786 7.8840 8.0998 8.3097 8.7924 8.9946 9.1688 22.1302 22.5811 23.1420 23.3764 23.7645 24.6243 24.7346 24.8828 25.4114 25.8324 25.9887 26.4902 26.6818 27.1385 27.7964 28.0873 28.2642 28.7587 29.3639 29.5824 29.7548 30.6782 30.9192 31.4955 32.0872 32.3916 32.9482 33.1232 33.8423 34.8770 35.5652 36.1734 37.2775 38.0155 38.5956 45.1423 47.4944 48.0008 48.2534 48.2902 48.4022 48.4700 48.5583 48.6141 48.6863 48.7667 48.8456 48.9081 48.9903 49.2297 49.3091 49.3494 49.6043 49.9956 50.3710 51.1402 51.8640 52.6837 53.4630 53.9839 54.3083 54.8640 56.0870 66.3164 66.8802 67.0449 67.3605 69.2604 69.4783 70.3307 72.5202 73.1614 73.5161 73.7483 74.2417 74.6645 75.1402 685.7054 689.1706 691.1514 691.9469 693.3081 693.9533 696.0968 -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 -0.867256 0.435063 0.436832 0.454111 -0.879890 0.431093 -0.923845 0.442909 0.442107 0.456075 -0.882451 0.426282 -0.855949 0.444725 0.415749 -0.883440 0.425515 0.452551 -0.859422 0.465804 0.423436 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 8.8673 0.5649 0.5632 0.5459 8.8799 0.5689 8.9238 0.5571 0.5579 0.5439 8.8825 0.5737 8.8559 0.5553 0.5843 8.8834 0.5745 0.5474 8.8594 0.5342 0.5766 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 -0.8673 0.4351 0.4368 0.4541 -0.8799 0.4311 -0.9238 0.4429 0.4421 0.4561 -0.8825 0.4263 -0.8559 0.4447 0.4157 -0.8834 0.4255 0.4526 -0.8594 0.4658 0.4234 1.6707 0.8203 0.8200 0.8185 1.6680 0.8337 1.6463 0.8299 0.8200 0.8147 1.6574 0.8005 1.6624 0.8205 0.8075 1.6587 0.8014 0.8209 1.6785 0.8000 0.8013 1.6707 0.8203 0.8200 0.8185 1.6680 0.8337 1.6463 0.8299 0.8200 0.8147 1.6574 0.8005 1.6624 0.8205 0.8075 1.6587 0.8014 0.8209 1.6785 0.8000 0.8013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7420 0.7387 0.1529 0.6557 0.1600 0.7182 0.7250 0.1802 0.1147 0.6732 0.6921 0.1134 0.1194 0.7979 0.7078 0.8080 0.1105 0.7980 0.6358 0.6853 0.8020 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007757938 -533.913984196510 0.83326 -0.11123 0.72203 -0.15677 0.09772 -0.05905 0.74988 -0.07243 0.67744 0.99184 2.52105 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:1.2825,.4498,-1.4548;1.6456,.9096,-.6863;1.4578,-.4877,-1.2968;.6168,2.2244,1.0775;.1871,-.7749,1.6528;-.536,-.4128,1.1134;-1.3198,.3822,-.5373;-.4617,.4475,-1.0079;.7798,-.013,1.7463;-1.7136,-.4516,-.8524;1.4747,1.755,1.1893;2.0223,2.3123,1.7435;-1.6848,-2.2954,-1.2659;-.7423,-2.456,-1.0901;-2.1561,-2.831,-.6262;1.0073,-2.2813,-.3734;1.5935,-3.0058,-.1519;.7905,-1.811,.4706;-.9908,2.7722,.711;-1.3703,1.9617,.3208;-1.0222,3.4235,.008; 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 394.3852408543 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 3.550e-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:1.2825,.4498,-1.4548;1.6456,.9096,-.6863;1.4578,-.4877,-1.2968;.6168,2.2244,1.0775;.1871,-.7749,1.6528;-.536,-.4128,1.1134;-1.3198,.3822,-.5373;-.4617,.4475,-1.0079;.7798,-.013,1.7463;-1.7136,-.4516,-.8524;1.4747,1.755,1.1893;2.0223,2.3123,1.7435;-1.6848,-2.2954,-1.2659;-.7423,-2.456,-1.0901;-2.1561,-2.831,-.6262;1.0073,-2.2813,-.3734;1.5935,-3.0058,-.1519;.7905,-1.811,.4706;-.9908,2.7722,.711;-1.3703,1.9617,.3208;-1.0222,3.4235,.008; -533.96666030 394.38524085 -928.35190115 -1521.81317725 593.46127610 -1064.71030770 530.74364740 2.00607264 35.000193929833 35.000193929833 70.000387859666 -35.071779944603 -3.122998553936 -38.194778498538 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 -530.4351 -530.4034 -530.3418 -530.0780 -530.0363 -529.8928 -529.8488 -30.6713 -30.4971 -30.2059 -30.0712 -29.9598 -29.8998 -29.4679 -16.6499 -16.5095 -16.2521 -15.9553 -15.7223 -15.6904 -15.5578 -13.3161 -12.8080 -12.6476 -12.0691 -12.0274 -11.9721 -11.3091 -10.3359 -10.2797 -10.1629 -10.0592 -9.8556 -9.7097 -9.5530 2.5425 3.4281 4.0805 4.3484 5.2478 5.6842 6.3925 7.3926 7.8882 8.1082 8.3203 8.8202 9.0062 9.1922 22.1210 22.5567 23.1338 23.3719 23.7563 24.6139 24.7301 24.8546 25.4091 25.8288 25.9886 26.4904 26.6823 27.1406 27.7936 28.0922 28.2655 28.7617 29.3740 29.6135 29.7640 30.6984 30.9286 31.5099 32.1018 32.4182 32.9539 33.1257 33.8958 34.8863 35.5710 36.1764 37.2770 38.0099 38.6358 45.1560 47.4888 47.9960 48.2492 48.2842 48.4017 48.4687 48.5569 48.6118 48.6829 48.7626 48.8400 48.9083 48.9866 49.2312 49.3102 49.3484 49.6217 49.9851 50.3730 51.1303 51.8476 52.6942 53.4546 53.9826 54.3011 54.8645 56.0895 66.3274 66.8819 67.0814 67.3806 69.3087 69.5328 70.3803 72.5327 73.1458 73.5398 73.7676 74.2937 74.7313 75.2124 685.7175 689.1956 691.1585 691.9820 693.3435 693.9904 696.1324 -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 -0.867194 0.435409 0.436533 0.454729 -0.879560 0.430705 -0.924117 0.443223 0.442016 0.455753 -0.882930 0.426411 -0.855748 0.444931 0.415643 -0.883821 0.425522 0.452686 -0.859916 0.466036 0.423689 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 8.8672 0.5646 0.5635 0.5453 8.8796 0.5693 8.9241 0.5568 0.5580 0.5442 8.8829 0.5736 8.8557 0.5551 0.5844 8.8838 0.5745 0.5473 8.8599 0.5340 0.5763 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 -0.8672 0.4354 0.4365 0.4547 -0.8796 0.4307 -0.9241 0.4432 0.4420 0.4558 -0.8829 0.4264 -0.8557 0.4449 0.4156 -0.8838 0.4255 0.4527 -0.8599 0.4660 0.4237 1.6709 0.8201 0.8202 0.8180 1.6684 0.8341 1.6461 0.8296 0.8203 0.8152 1.6573 0.8005 1.6631 0.8204 0.8075 1.6583 0.8014 0.8207 1.6782 0.7999 0.8011 1.6709 0.8201 0.8202 0.8180 1.6684 0.8341 1.6461 0.8296 0.8203 0.8152 1.6573 0.8005 1.6631 0.8204 0.8075 1.6583 0.8014 0.8207 1.6782 0.7999 0.8011 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7414 0.7390 0.1533 0.6546 0.1604 0.7182 0.7246 0.1809 0.1152 0.6727 0.6915 0.1139 0.1205 0.7977 0.7072 0.8080 0.1111 0.7980 0.6349 0.6848 0.8018 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007770131 -533.913999267880 0.82564 -0.10936 0.71628 -0.17058 0.10177 -0.06880 0.77011 -0.07471 0.69540 1.00069 2.54355 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:1.2842,.4493,-1.4532;1.6443,.9119,-.6846;1.4621,-.4871,-1.2921;.6166,2.2284,1.0676;.1913,-.7725,1.6484;-.532,-.4088,1.1103;-1.3148,.3802,-.5393;-.4581,.4496,-1.0124;.785,-.011,1.7387;-1.7072,-.453,-.8576;1.4712,1.7557,1.1911;2.0206,2.3136,1.7419;-1.6844,-2.2914,-1.2644;-.7424,-2.4548,-1.089;-2.1566,-2.8237,-.6229;1.0011,-2.2815,-.371;1.5829,-3.009,-.1498;.7858,-1.8099,.473;-.9928,2.7624,.7166;-1.3678,1.9526,.3216;-1.0285,3.4166,.0171; 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 394.8762511652 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 3.523e-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:1.2842,.4493,-1.4532;1.6443,.9119,-.6846;1.4621,-.4871,-1.2921;.6166,2.2284,1.0676;.1913,-.7725,1.6484;-.532,-.4088,1.1103;-1.3148,.3802,-.5393;-.4581,.4496,-1.0124;.785,-.011,1.7387;-1.7072,-.453,-.8576;1.4712,1.7557,1.1911;2.0206,2.3136,1.7419;-1.6844,-2.2914,-1.2644;-.7424,-2.4548,-1.089;-2.1566,-2.8237,-.6229;1.0011,-2.2815,-.371;1.5829,-3.009,-.1498;.7858,-1.8099,.473;-.9928,2.7624,.7166;-1.3678,1.9526,.3216;-1.0285,3.4166,.0171; -533.96693251 394.87625117 -928.84318367 -1522.79335663 593.95017296 -1064.71928150 530.75234900 2.00605665 35.000195666336 35.000195666336 70.000391332671 -35.073076388224 -3.123458707321 -38.196535095546 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 -530.4282 -530.3883 -530.3490 -530.0728 -530.0292 -529.9005 -529.8436 -30.6798 -30.4988 -30.2104 -30.0713 -29.9631 -29.8954 -29.4643 -16.6606 -16.5123 -16.2657 -15.9552 -15.7229 -15.6857 -15.5552 -13.3262 -12.8113 -12.6506 -12.0629 -12.0320 -11.9754 -11.3060 -10.3317 -10.2731 -10.1699 -10.0625 -9.8494 -9.7102 -9.5485 2.5540 3.4379 4.0869 4.3558 5.2566 5.6978 6.4125 7.4051 7.9005 8.1194 8.3464 8.8484 9.0327 9.2324 22.1115 22.5321 23.1282 23.3622 23.7552 24.5985 24.7166 24.8312 25.3983 25.8242 25.9856 26.4717 26.6837 27.1507 27.7921 28.0913 28.2788 28.7796 29.3903 29.6316 29.7945 30.7366 30.9655 31.5541 32.1289 32.4152 32.9638 33.1428 33.9663 34.9175 35.6036 36.1570 37.3101 37.9841 38.6347 45.1857 47.4918 47.9956 48.2484 48.2739 48.3996 48.4775 48.5619 48.6094 48.6806 48.7664 48.8448 48.9076 48.9832 49.2392 49.3124 49.3478 49.6161 49.9875 50.3749 51.1371 51.8519 52.6991 53.4758 53.9742 54.2946 54.8659 56.0763 66.3243 66.9062 67.1245 67.4206 69.3508 69.5703 70.4514 72.5362 73.1752 73.5498 73.7990 74.3910 74.8252 75.2642 685.7353 689.2273 691.1732 692.0211 693.3908 694.0502 696.1821 -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 -0.867119 0.435168 0.436631 0.454843 -0.880062 0.431042 -0.924816 0.443396 0.442545 0.456186 -0.883435 0.426624 -0.855970 0.445254 0.415639 -0.884369 0.425300 0.453055 -0.859777 0.466333 0.423531 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 8.8671 0.5648 0.5634 0.5452 8.8801 0.5690 8.9248 0.5566 0.5575 0.5438 8.8834 0.5734 8.8560 0.5547 0.5844 8.8844 0.5747 0.5469 8.8598 0.5337 0.5765 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 -0.8671 0.4352 0.4366 0.4548 -0.8801 0.4310 -0.9248 0.4434 0.4425 0.4562 -0.8834 0.4266 -0.8560 0.4453 0.4156 -0.8844 0.4253 0.4531 -0.8598 0.4663 0.4235 1.6711 0.8205 0.8201 0.8180 1.6685 0.8338 1.6459 0.8294 0.8200 0.8151 1.6569 0.8004 1.6634 0.8203 0.8075 1.6578 0.8016 0.8203 1.6788 0.7998 0.8012 1.6711 0.8205 0.8201 0.8180 1.6685 0.8338 1.6459 0.8294 0.8200 0.8151 1.6569 0.8004 1.6634 0.8203 0.8075 1.6578 0.8016 0.8203 1.6788 0.7998 0.8012 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7412 0.7390 0.1535 0.6532 0.1618 0.7177 0.7236 0.1822 0.1154 0.6723 0.6901 0.1148 0.1217 0.7975 0.7062 0.8080 0.1121 0.7981 0.6332 0.6838 0.8019 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007787340 -533.914003002603 0.82667 -0.11174 0.71493 -0.15712 0.10166 -0.05546 0.75382 -0.06995 0.68387 0.99089 2.51865 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:1.2861,.4494,-1.4539;1.6451,.9122,-.6848;1.4627,-.4871,-1.2922;.6141,2.2267,1.0711;.1932,-.7706,1.6468;-.5309,-.4067,1.1097;-1.3141,.3788,-.5407;-.4561,.4515,-1.0114;.786,-.0082,1.7388;-1.7054,-.453,-.8644;1.4716,1.7568,1.1877;2.0207,2.313,1.7411;-1.685,-2.2903,-1.2634;-.7426,-2.4522,-1.0864;-2.1574,-2.8216,-.6211;1.0007,-2.283,-.371;1.5803,-3.0121,-.1478;.7844,-1.8097,.4724;-.9943,2.7599,.7183;-1.3669,1.9486,.3223;-1.0317,3.4151,.0194; 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 394.9221188642 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 3.521e-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:1.2861,.4494,-1.4539;1.6451,.9122,-.6848;1.4627,-.4871,-1.2922;.6141,2.2267,1.0711;.1932,-.7706,1.6468;-.5309,-.4067,1.1097;-1.3141,.3788,-.5407;-.4561,.4515,-1.0114;.786,-.0082,1.7388;-1.7054,-.453,-.8644;1.4716,1.7568,1.1877;2.0207,2.313,1.7411;-1.685,-2.2903,-1.2634;-.7426,-2.4522,-1.0864;-2.1574,-2.8216,-.6211;1.0007,-2.283,-.371;1.5803,-3.0121,-.1478;.7844,-1.8097,.4724;-.9943,2.7599,.7183;-1.3669,1.9486,.3223;-1.0317,3.4151,.0194; -533.96700324 394.92211886 -928.88912210 -1522.88634039 593.99721828 -1064.71350049 530.74649725 2.00606788 35.000193015973 35.000193015973 70.000386031945 -35.072331639170 -3.123467148060 -38.195798787230 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 -530.4350 -530.3882 -530.3535 -530.0739 -530.0335 -529.8994 -529.8456 -30.6792 -30.4950 -30.2093 -30.0686 -29.9609 -29.8944 -29.4625 -16.6630 -16.5119 -16.2659 -15.9524 -15.7238 -15.6845 -15.5548 -13.3289 -12.8124 -12.6509 -12.0666 -12.0308 -11.9721 -11.3047 -10.3358 -10.2707 -10.1697 -10.0658 -9.8507 -9.7086 -9.5479 2.5515 3.4350 4.0839 4.3541 5.2557 5.6964 6.4095 7.4074 7.9023 8.1222 8.3403 8.8466 9.0371 9.2326 22.1114 22.5260 23.1321 23.3683 23.7500 24.5915 24.7148 24.8258 25.3887 25.8264 25.9822 26.4612 26.6787 27.1435 27.7855 28.0907 28.2792 28.7774 29.3941 29.6301 29.8038 30.7498 30.9647 31.5602 32.1330 32.4147 32.9641 33.1409 33.9660 34.9168 35.6077 36.1798 37.2928 37.9830 38.6252 45.1814 47.4905 47.9926 48.2523 48.2716 48.4034 48.4801 48.5616 48.6087 48.6783 48.7696 48.8420 48.9101 48.9835 49.2392 49.3084 49.3530 49.6089 49.9903 50.3731 51.1339 51.8591 52.7047 53.4763 53.9626 54.2898 54.8663 56.0877 66.3267 66.9024 67.1273 67.4293 69.3471 69.5664 70.4489 72.5398 73.1694 73.5525 73.7894 74.3730 74.8201 75.2515 685.7295 689.2302 691.1746 692.0369 693.3903 694.0546 696.1893 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 -0.867131 0.435414 0.436590 0.454920 -0.880166 0.431148 -0.925095 0.443225 0.442423 0.456493 -0.883484 0.426671 -0.856108 0.445259 0.415692 -0.884397 0.425337 0.453152 -0.859992 0.466376 0.423672 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 8.8671 0.5646 0.5634 0.5451 8.8802 0.5689 8.9251 0.5568 0.5576 0.5435 8.8835 0.5733 8.8561 0.5547 0.5843 8.8844 0.5747 0.5468 8.8600 0.5336 0.5763 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 -0.8671 0.4354 0.4366 0.4549 -0.8802 0.4311 -0.9251 0.4432 0.4424 0.4565 -0.8835 0.4267 -0.8561 0.4453 0.4157 -0.8844 0.4253 0.4532 -0.8600 0.4664 0.4237 1.6712 0.8203 0.8201 0.8179 1.6684 0.8337 1.6457 0.8296 0.8202 0.8149 1.6571 0.8003 1.6634 0.8204 0.8075 1.6579 0.8016 0.8201 1.6787 0.7997 0.8011 1.6712 0.8203 0.8201 0.8179 1.6684 0.8337 1.6457 0.8296 0.8202 0.8149 1.6571 0.8003 1.6634 0.8204 0.8075 1.6579 0.8016 0.8201 1.6787 0.7997 0.8011 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7409 0.7392 0.1537 0.6529 0.1620 0.7175 0.7235 0.1821 0.1155 0.6722 0.6895 0.1150 0.1221 0.7974 0.7057 0.8080 0.1125 0.7981 0.6330 0.6834 0.8018 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007790115 -533.914008566514 0.82036 -0.11045 0.70991 -0.15434 0.10148 -0.05285 0.76484 -0.07158 0.69326 0.99367 2.52571 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:1.2898,.4507,-1.4548;1.6488,.9122,-.6852;1.4647,-.4866,-1.2949;.6137,2.2273,1.0707;.1932,-.7682,1.646;-.53,-.4058,1.1064;-1.3141,.3804,-.546;-.4531,.4493,-1.0121;.7863,-.0056,1.7389;-1.7043,-.4547,-.8645;1.4715,1.7565,1.1864;2.021,2.3132,1.7399;-1.6851,-2.2886,-1.2634;-.7426,-2.4498,-1.0826;-2.16,-2.8166,-.6198;.9994,-2.2863,-.3705;1.5761,-3.0177,-.1448;.7877,-1.8066,.4713;-.9969,2.7556,.7214;-1.3682,1.944,.3223;-1.0374,3.4149,.0255; 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 394.8729072677 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 3.528e-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:1.2898,.4507,-1.4548;1.6488,.9122,-.6852;1.4647,-.4866,-1.2949;.6137,2.2273,1.0707;.1932,-.7682,1.646;-.53,-.4058,1.1064;-1.3141,.3804,-.546;-.4531,.4493,-1.0121;.7863,-.0056,1.7389;-1.7043,-.4547,-.8645;1.4715,1.7565,1.1864;2.021,2.3132,1.7399;-1.6851,-2.2886,-1.2634;-.7426,-2.4498,-1.0826;-2.16,-2.8166,-.6198;.9994,-2.2863,-.3705;1.5761,-3.0177,-.1448;.7877,-1.8066,.4713;-.9969,2.7556,.7214;-1.3682,1.944,.3223;-1.0374,3.4149,.0255; -533.96702354 394.87290727 -928.83993081 -1522.78838454 593.94845373 -1064.70151748 530.73449393 2.00609067 35.000186418345 35.000186418345 70.000372836689 -35.070712788749 -3.123365128558 -38.194077917307 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 -530.4412 -530.3956 -530.3502 -530.0795 -530.0410 -529.9064 -529.8477 -30.6736 -30.4891 -30.2028 -30.0649 -29.9622 -29.8953 -29.4599 -16.6581 -16.5085 -16.2588 -15.9518 -15.7319 -15.6883 -15.5551 -13.3274 -12.8122 -12.6560 -12.0660 -12.0246 -11.9714 -11.3048 -10.3360 -10.2710 -10.1671 -10.0612 -9.8562 -9.7135 -9.5543 2.5442 3.4281 4.0784 4.3485 5.2462 5.6855 6.4068 7.4016 7.8974 8.1147 8.3390 8.8417 9.0330 9.2215 22.1017 22.5250 23.1293 23.3743 23.7514 24.5844 24.7099 24.8260 25.3751 25.8267 25.9702 26.4559 26.6680 27.1309 27.7769 28.0809 28.2720 28.7684 29.3813 29.6416 29.7986 30.7460 30.9506 31.5598 32.1322 32.4107 32.9613 33.1286 33.9499 34.9132 35.5972 36.1708 37.3033 37.9925 38.6656 45.1680 47.4873 47.9962 48.2583 48.2748 48.4064 48.4810 48.5661 48.6109 48.6785 48.7683 48.8410 48.9106 48.9830 49.2383 49.3094 49.3572 49.6265 49.9855 50.3614 51.1260 51.8495 52.6961 53.4598 53.9566 54.2864 54.8647 56.1054 66.3260 66.8820 67.1372 67.4326 69.3464 69.5419 70.4230 72.4990 73.1434 73.5431 73.7844 74.3388 74.7852 75.2669 685.7133 689.2287 691.1558 692.0601 693.3963 694.0505 696.1940 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 -0.866732 0.435601 0.436375 0.454932 -0.879995 0.430713 -0.925166 0.443144 0.442581 0.456444 -0.883374 0.426609 -0.856045 0.445311 0.415711 -0.884363 0.425477 0.452891 -0.860224 0.466526 0.423584 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 8.8667 0.5644 0.5636 0.5451 8.8800 0.5693 8.9252 0.5569 0.5574 0.5436 8.8834 0.5734 8.8560 0.5547 0.5843 8.8844 0.5745 0.5471 8.8602 0.5335 0.5764 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 -0.8667 0.4356 0.4364 0.4549 -0.8800 0.4307 -0.9252 0.4431 0.4426 0.4564 -0.8834 0.4266 -0.8560 0.4453 0.4157 -0.8844 0.4255 0.4529 -0.8602 0.4665 0.4236 1.6716 0.8201 0.8201 0.8178 1.6686 0.8342 1.6456 0.8297 0.8201 0.8152 1.6574 0.8004 1.6639 0.8205 0.8075 1.6578 0.8015 0.8204 1.6784 0.7996 0.8012 1.6716 0.8201 0.8201 0.8178 1.6686 0.8342 1.6456 0.8297 0.8201 0.8152 1.6574 0.8004 1.6639 0.8205 0.8075 1.6578 0.8015 0.8204 1.6784 0.7996 0.8012 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7407 0.7399 0.1537 0.6526 0.1622 0.7177 0.7231 0.1823 0.1155 0.6722 0.6887 0.1155 0.1232 0.7974 0.7050 0.8079 0.1132 0.7980 0.6330 0.6827 0.8018 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007790096 -533.914010236442 0.82133 -0.10913 0.71220 -0.15189 0.09986 -0.05204 0.77680 -0.07400 0.70280 1.00193 2.54670 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:1.2914,.4505,-1.455;1.6508,.9122,-.6856;1.4692,-.4864,-1.297;.6124,2.2258,1.0723;.1945,-.7663,1.6453;-.5299,-.4054,1.1064;-1.3116,.3805,-.5474;-.4526,.4506,-1.0167;.7872,-.0032,1.7363;-1.7025,-.455,-.8646;1.4722,1.7575,1.1848;2.0204,2.3146,1.739;-1.6838,-2.2859,-1.2616;-.7419,-2.4513,-1.0806;-2.1612,-2.8127,-.6189;.9988,-2.2854,-.3699;1.5715,-3.0201,-.1444;.7845,-1.8096,.4732;-.9985,2.752,.7232;-1.3686,1.9411,.3213;-1.0419,3.4142,.0303; 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 394.9991973356 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 3.529e-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:1.2914,.4505,-1.455;1.6508,.9122,-.6856;1.4692,-.4864,-1.297;.6124,2.2258,1.0723;.1945,-.7663,1.6453;-.5299,-.4054,1.1064;-1.3116,.3805,-.5474;-.4526,.4506,-1.0167;.7872,-.0032,1.7363;-1.7025,-.455,-.8646;1.4722,1.7575,1.1848;2.0204,2.3146,1.739;-1.6838,-2.2859,-1.2616;-.7419,-2.4513,-1.0806;-2.1612,-2.8127,-.6189;.9988,-2.2854,-.3699;1.5715,-3.0201,-.1444;.7845,-1.8096,.4732;-.9985,2.752,.7232;-1.3686,1.9411,.3213;-1.0419,3.4142,.0303; -533.96707717 394.99919734 -928.96627451 -1523.05269196 594.08641745 -1064.70275024 530.73567307 2.00608854 35.000194880772 35.000194880772 70.000389761545 -35.070986191736 -3.123462597575 -38.194448789311 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 -530.4367 -530.3920 -530.3420 -530.0808 -530.0323 -529.8972 -529.8393 -30.6691 -30.4862 -30.1988 -30.0636 -29.9555 -29.8884 -29.4525 -16.6537 -16.5038 -16.2534 -15.9533 -15.7275 -15.6852 -15.5493 -13.3247 -12.8084 -12.6527 -12.0615 -12.0207 -11.9679 -11.2956 -10.3323 -10.2693 -10.1616 -10.0571 -9.8515 -9.7070 -9.5449 2.5517 3.4320 4.0825 4.3505 5.2524 5.6903 6.4172 7.4065 7.8981 8.1209 8.3476 8.8531 9.0407 9.2304 22.0986 22.5277 23.1306 23.3733 23.7459 24.5873 24.7118 24.8283 25.3730 25.8295 25.9600 26.4587 26.6689 27.1342 27.7817 28.0849 28.2809 28.7727 29.3909 29.6553 29.8045 30.7619 30.9576 31.5777 32.1355 32.4178 32.9594 33.1295 33.9599 34.9285 35.6014 36.1607 37.3009 37.9768 38.6499 45.1801 47.4908 48.0032 48.2648 48.2811 48.4084 48.4825 48.5717 48.6131 48.6828 48.7716 48.8418 48.9133 48.9881 49.2404 49.3160 49.3590 49.6310 49.9912 50.3807 51.1252 51.8572 52.7020 53.4680 53.9602 54.2848 54.8594 56.0911 66.3130 66.8891 67.1517 67.4437 69.3501 69.5545 70.4330 72.5049 73.1655 73.5504 73.7896 74.3430 74.7879 75.2908 685.7254 689.2340 691.1554 692.0640 693.3990 694.0563 696.1903 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 -0.866905 0.435742 0.436510 0.454995 -0.880283 0.430790 -0.925425 0.443545 0.442635 0.456527 -0.883285 0.426538 -0.856053 0.445319 0.415667 -0.884246 0.425260 0.453088 -0.860471 0.466544 0.423508 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 8.8669 0.5643 0.5635 0.5450 8.8803 0.5692 8.9254 0.5565 0.5574 0.5435 8.8833 0.5735 8.8561 0.5547 0.5843 8.8842 0.5747 0.5469 8.8605 0.5335 0.5765 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 -0.8669 0.4357 0.4365 0.4550 -0.8803 0.4308 -0.9254 0.4435 0.4426 0.4565 -0.8833 0.4265 -0.8561 0.4453 0.4157 -0.8842 0.4253 0.4531 -0.8605 0.4665 0.4235 1.6713 0.8200 0.8198 0.8178 1.6681 0.8340 1.6455 0.8292 0.8202 0.8151 1.6576 0.8004 1.6640 0.8205 0.8075 1.6579 0.8016 0.8201 1.6780 0.7997 0.8013 1.6713 0.8200 0.8198 0.8178 1.6681 0.8340 1.6455 0.8292 0.8202 0.8151 1.6576 0.8004 1.6640 0.8205 0.8075 1.6579 0.8016 0.8201 1.6780 0.7997 0.8013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7406 0.7402 0.1533 0.6525 0.1622 0.7179 0.7228 0.1821 0.1152 0.6723 0.6883 0.1160 0.1235 0.7975 0.7046 0.8079 0.1137 0.7981 0.6331 0.6823 0.8019 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007791768 -533.914010189854 0.80856 -0.10663 0.70193 -0.15875 0.09961 -0.05914 0.77588 -0.07519 0.70068 0.99356 2.52542 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:1.2936,.4498,-1.4568;1.65,.9125,-.6865;1.4711,-.4867,-1.2968;.6115,2.2241,1.0721;.1948,-.7659,1.6445;-.5292,-.4042,1.106;-1.3097,.381,-.5493;-.4512,.4529,-1.0189;.7881,-.0034,1.7344;-1.6994,-.4543,-.8676;1.4722,1.7582,1.185;2.0187,2.3165,1.739;-1.6846,-2.2845,-1.2593;-.7427,-2.4507,-1.0803;-2.1613,-2.8118,-.6169;.9957,-2.2878,-.3687;1.5682,-3.0218,-.1432;.7868,-1.8081,.4731;-.9999,2.7498,.7251;-1.367,1.939,.3214;-1.0453,3.4128,.034; 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 395.0418787496 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 3.523e-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:1.2936,.4498,-1.4568;1.65,.9125,-.6865;1.4711,-.4867,-1.2968;.6115,2.2241,1.0721;.1948,-.7659,1.6445;-.5292,-.4042,1.106;-1.3097,.381,-.5493;-.4512,.4529,-1.0189;.7881,-.0034,1.7344;-1.6994,-.4543,-.8676;1.4722,1.7582,1.185;2.0187,2.3165,1.739;-1.6846,-2.2845,-1.2593;-.7427,-2.4507,-1.0803;-2.1613,-2.8118,-.6169;.9957,-2.2878,-.3687;1.5682,-3.0218,-.1432;.7868,-1.8081,.4731;-.9999,2.7498,.7251;-1.367,1.939,.3214;-1.0453,3.4128,.034; -533.96706515 395.04187875 -929.00894390 -1523.12881119 594.11986729 -1064.71113103 530.74406587 2.00607261 35.000193515251 35.000193515251 70.000387030503 -35.072116599904 -3.123559095922 -38.195675695825 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 -530.4369 -530.3883 -530.3411 -530.0760 -530.0345 -529.9048 -529.8402 -30.6757 -30.4920 -30.2050 -30.0664 -29.9618 -29.8938 -29.4575 -16.6612 -16.5082 -16.2597 -15.9565 -15.7322 -15.6895 -15.5516 -13.3286 -12.8124 -12.6559 -12.0651 -12.0239 -11.9680 -11.2988 -10.3351 -10.2698 -10.1632 -10.0613 -9.8526 -9.7111 -9.5467 2.5526 3.4361 4.0864 4.3563 5.2508 5.6896 6.4208 7.4097 7.9035 8.1233 8.3525 8.8564 9.0468 9.2404 22.1029 22.5229 23.1337 23.3690 23.7501 24.5920 24.7082 24.8283 25.3719 25.8307 25.9638 26.4614 26.6735 27.1357 27.7818 28.0826 28.2792 28.7734 29.3842 29.6570 29.8094 30.7721 30.9666 31.5811 32.1414 32.4242 32.9597 33.1366 33.9624 34.9297 35.6083 36.1680 37.3018 37.9778 38.6522 45.1843 47.4920 47.9970 48.2604 48.2752 48.4061 48.4830 48.5650 48.6108 48.6780 48.7687 48.8433 48.9120 48.9842 49.2419 49.3111 49.3584 49.6257 49.9885 50.3788 51.1265 51.8600 52.7078 53.4700 53.9599 54.2841 54.8614 56.0903 66.3099 66.8894 67.1800 67.4677 69.3641 69.5679 70.4550 72.5341 73.1528 73.5615 73.8072 74.3635 74.8256 75.3042 685.7324 689.2490 691.1513 692.0749 693.4079 694.0707 696.1890 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 -0.866639 0.435657 0.436331 0.454923 -0.880168 0.430886 -0.925614 0.443419 0.442559 0.456830 -0.883426 0.426684 -0.856345 0.445600 0.415773 -0.884332 0.425257 0.453085 -0.860592 0.466575 0.423535 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 8.8666 0.5643 0.5637 0.5451 8.8802 0.5691 8.9256 0.5566 0.5574 0.5432 8.8834 0.5733 8.8563 0.5544 0.5842 8.8843 0.5747 0.5469 8.8606 0.5334 0.5765 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 -0.8666 0.4357 0.4363 0.4549 -0.8802 0.4309 -0.9256 0.4434 0.4426 0.4568 -0.8834 0.4267 -0.8563 0.4456 0.4158 -0.8843 0.4253 0.4531 -0.8606 0.4666 0.4235 1.6715 0.8201 0.8199 0.8179 1.6683 0.8339 1.6453 0.8293 0.8202 0.8149 1.6574 0.8003 1.6639 0.8203 0.8074 1.6577 0.8016 0.8202 1.6780 0.7997 0.8013 1.6715 0.8201 0.8199 0.8179 1.6683 0.8339 1.6453 0.8293 0.8202 0.8149 1.6574 0.8003 1.6639 0.8203 0.8074 1.6577 0.8016 0.8202 1.6780 0.7997 0.8013 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7407 0.7405 0.1531 0.6525 0.1623 0.7180 0.7228 0.1821 0.1150 0.6726 0.6878 0.1162 0.1238 0.7974 0.7043 0.8078 0.1138 0.7981 0.6331 0.6821 0.8019 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007793346 -533.914010108651 0.81076 -0.10749 0.70328 -0.15325 0.09769 -0.05556 0.77302 -0.07448 0.69854 0.99280 2.52349 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:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6116,2.225,1.07;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4716,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0247,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4128,.0387; 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 394.9904923081 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 3.521e-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 0.016 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:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6116,2.225,1.07;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4716,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0247,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4128,.0387; -533.96702964 394.99049231 -928.95752194 -1523.01657827 594.05905632 -1064.71251909 530.74548946 2.00606984 35.000193126980 35.000193126980 70.000386253959 -35.072252474922 -3.123537561058 -38.195790035981 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 -530.4369 -530.3934 -530.3398 -530.0827 -530.0403 -529.9079 -529.8436 -30.6786 -30.4965 -30.2076 -30.0717 -29.9653 -29.8994 -29.4617 -16.6648 -16.5145 -16.2613 -15.9620 -15.7349 -15.6933 -15.5539 -13.3304 -12.8167 -12.6602 -12.0675 -12.0238 -11.9726 -11.3038 -10.3349 -10.2737 -10.1663 -10.0615 -9.8585 -9.7157 -9.5533 2.5484 3.4334 4.0854 4.3542 5.2459 5.6847 6.4209 7.4058 7.9012 8.1224 8.3538 8.8589 9.0469 9.2404 22.1004 22.5211 23.1333 23.3751 23.7506 24.5930 24.7061 24.8322 25.3689 25.8332 25.9624 26.4609 26.6734 27.1335 27.7787 28.0759 28.2763 28.7698 29.3794 29.6572 29.8068 30.7730 30.9520 31.5789 32.1423 32.4256 32.9620 33.1330 33.9560 34.9288 35.5935 36.1849 37.3057 37.9778 38.6727 45.1795 47.4860 47.9962 48.2574 48.2716 48.4039 48.4764 48.5642 48.6091 48.6773 48.7656 48.8340 48.9093 48.9846 49.2376 49.3093 49.3598 49.6298 49.9841 50.3702 51.1224 51.8528 52.7076 53.4675 53.9615 54.2840 54.8641 56.1038 66.3125 66.8847 67.2026 67.4825 69.3655 69.5670 70.4525 72.5280 73.1664 73.5641 73.8105 74.3727 74.8137 75.3187 685.7284 689.2539 691.1458 692.0901 693.4197 694.0775 696.1887 -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 -0.866427 0.435624 0.436335 0.454882 -0.880072 0.430536 -0.925590 0.443228 0.442782 0.456749 -0.883444 0.426707 -0.856219 0.445468 0.415814 -0.884295 0.425417 0.453029 -0.860686 0.466657 0.423505 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 8.8664 0.5644 0.5637 0.5451 8.8801 0.5695 8.9256 0.5568 0.5572 0.5433 8.8834 0.5733 8.8562 0.5545 0.5842 8.8843 0.5746 0.5470 8.8607 0.5333 0.5765 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 -0.8664 0.4356 0.4363 0.4549 -0.8801 0.4305 -0.9256 0.4432 0.4428 0.4567 -0.8834 0.4267 -0.8562 0.4455 0.4158 -0.8843 0.4254 0.4530 -0.8607 0.4667 0.4235 1.6717 0.8201 0.8198 0.8180 1.6683 0.8342 1.6451 0.8295 0.8201 0.8151 1.6574 0.8003 1.6641 0.8205 0.8074 1.6578 0.8015 0.8202 1.6779 0.7996 0.8013 1.6717 0.8201 0.8198 0.8180 1.6683 0.8342 1.6451 0.8295 0.8201 0.8151 1.6574 0.8003 1.6641 0.8205 0.8074 1.6578 0.8015 0.8202 1.6779 0.7996 0.8013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7408 0.7408 0.1531 0.6524 0.1625 0.7184 0.7226 0.1820 0.1148 0.6728 0.6875 0.1163 0.1242 0.7974 0.7041 0.8078 0.1142 0.7980 0.6333 0.6819 0.8019 0 1 0 2 0 7 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 9 12 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007792684 -533.914010653334 0.80482 -0.10544 0.69938 -0.15416 0.09664 -0.05752 0.78080 -0.07524 0.70556 0.99512 2.52939 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:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6116,2.225,1.07;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4716,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0247,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4128,.0387; 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 394.9904923081 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 3.521e-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 0.007 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:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6116,2.225,1.07;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4716,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0247,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4128,.0387; 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