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:-2.0831,1.0895,.6372;-1.5312,1.2814,-.1815;-2.8375,1.6799,.621;2.4111,-.3736,-.4421;.0824,.418,2.2705;-.0919,-.5235,2.1664;-.177,-1.2639,-1.7611;.7647,-1.3865,-1.5402;-.7241,.8345,1.9202;-.6636,-1.5894,-.9893;2.508,-1.1873,-.9699;3.0388,-.9373,-1.7281;1.8772,1.1353,.4196;1.263,.8661,1.147;2.5114,1.7362,.8138;-1.6644,-1.6243,.6988;-2.4001,-2.2335,.7765;-2.0474,-.7284,.6563;-.5069,1.3754,-1.3907;.3449,1.5838,-.9857;-.4109,.4306,-1.6731; 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 394.1651023690 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 3.078e-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:-2.0831,1.0895,.6372;-1.5312,1.2814,-.1815;-2.8375,1.6799,.621;2.4111,-.3736,-.4421;.0824,.418,2.2705;-.0919,-.5235,2.1664;-.177,-1.2639,-1.7611;.7647,-1.3865,-1.5402;-.7241,.8345,1.9202;-.6636,-1.5894,-.9893;2.508,-1.1873,-.9699;3.0388,-.9373,-1.7281;1.8772,1.1353,.4196;1.263,.8661,1.147;2.5114,1.7362,.8138;-1.6644,-1.6243,.6988;-2.4001,-2.2335,.7765;-2.0474,-.7284,.6563;-.5069,1.3754,-1.3907;.3449,1.5838,-.9857;-.4109,.4306,-1.6731; -533.96814126 394.16510237 -928.13324363 -1521.53308573 593.39984211 -1064.72822728 530.76008603 2.00604427 35.000038808103 35.000038808103 70.000077616206 -35.076478523741 -3.124519202614 -38.200997726356 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 -530.4682 -530.4097 -530.3260 -530.3238 -529.9177 -529.7346 -529.3503 -30.7192 -30.4740 -30.1907 -30.1580 -29.8984 -29.6679 -29.1520 -16.7034 -16.4737 -16.2111 -15.9695 -15.8876 -15.5143 -15.3095 -13.4330 -12.8520 -12.6104 -12.1534 -11.8700 -11.7183 -11.0901 -10.3507 -10.3255 -10.1342 -10.1133 -9.7301 -9.6637 -9.1555 2.5534 3.4629 4.0894 4.3716 5.1139 5.5655 6.6447 7.3659 7.7232 8.1364 8.9414 9.1562 9.5734 10.0149 22.0393 22.9723 23.0417 23.4085 23.9050 24.2509 24.5415 24.7273 25.3238 25.4670 26.2243 26.5690 26.7440 27.2700 27.3848 27.8243 28.3848 28.8158 29.2695 29.8548 30.2275 30.6579 31.1826 31.5229 31.7461 32.5334 32.8036 33.4000 34.1706 34.7057 35.0443 35.8812 37.2398 38.3311 39.1131 45.7921 47.3307 48.0446 48.1979 48.3338 48.4038 48.4661 48.5687 48.6352 48.7485 48.7922 48.8543 48.9681 49.0764 49.1777 49.2969 49.4682 49.6144 49.7520 50.3543 51.7061 52.3083 53.1254 53.5431 53.8301 54.3336 54.6118 55.2945 66.2617 67.7696 68.3556 68.7003 69.5150 70.0677 70.4114 73.0963 73.4081 74.0014 74.6169 75.2319 75.3361 76.4520 686.2627 688.9779 691.3185 692.7343 694.5381 694.6387 696.5080 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 -0.897286 0.465405 0.429791 0.446914 -0.865722 0.439293 -0.897732 0.440895 0.451978 0.434526 -0.858634 0.414932 -0.884238 0.461135 0.427051 -0.870690 0.423047 0.446953 -0.893513 0.431690 0.454203 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 0.5346 0.5702 0.5531 8.8657 0.5607 8.8977 0.5591 0.5480 0.5655 8.8586 0.5851 8.8842 0.5389 0.5729 8.8707 0.5770 0.5530 8.8935 0.5683 0.5458 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 0.4654 0.4298 0.4469 -0.8657 0.4393 -0.8977 0.4409 0.4520 0.4345 -0.8586 0.4149 -0.8842 0.4611 0.4271 -0.8707 0.4230 0.4470 -0.8935 0.4317 0.4542 1.6568 0.8096 0.7986 0.8197 1.6848 0.8027 1.6455 0.8284 0.8131 0.8267 1.6607 0.8074 1.6627 0.8136 0.7993 1.6501 0.8031 0.8181 1.6591 0.8220 0.8224 1.6568 0.8096 0.7986 0.8197 1.6848 0.8027 1.6455 0.8284 0.8131 0.8267 1.6607 0.8074 1.6627 0.8136 0.7993 1.6501 0.8031 0.8181 1.6591 0.8220 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5915 0.7937 0.1092 0.1249 0.2154 0.6940 0.1236 0.7696 0.7030 0.1754 0.6971 0.7261 0.1771 0.1318 0.1006 0.8087 0.6355 0.7974 0.8019 0.6876 0.7483 0.6468 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007509604 -533.916584940601 -0.37024 0.05442 -0.31582 0.62833 -0.02989 0.59844 0.62605 0.08391 0.70996 0.98077 2.49292 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:-2.0839,1.0897,.6354;-1.5311,1.28,-.1835;-2.8382,1.6804,.6187;2.4069,-.3714,-.4427;.0849,.4229,2.2679;-.0906,-.5191,2.1695;-.1773,-1.2626,-1.761;.764,-1.3864,-1.5381;-.7238,.8374,1.9201;-.6659,-1.5888,-.9904;2.5048,-1.1844,-.9717;3.04,-.9356,-1.7267;1.8739,1.1376,.4177;1.2648,.856,1.1447;2.512,1.7302,.8183;-1.6628,-1.6244,.699;-2.3952,-2.2364,.7775;-2.0491,-.7304,.6546;-.5045,1.3764,-1.389;.348,1.5809,-.9831;-.4135,.4312,-1.6713; 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 394.3435723122 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 3.075e-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 0.027 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:-2.0839,1.0897,.6354;-1.5311,1.28,-.1835;-2.8382,1.6804,.6187;2.4069,-.3714,-.4427;.0849,.4229,2.2679;-.0906,-.5191,2.1695;-.1773,-1.2626,-1.761;.764,-1.3864,-1.5381;-.7238,.8374,1.9201;-.6659,-1.5888,-.9904;2.5048,-1.1844,-.9717;3.04,-.9356,-1.7267;1.8739,1.1376,.4177;1.2648,.856,1.1447;2.512,1.7302,.8183;-1.6628,-1.6244,.699;-2.3952,-2.2364,.7775;-2.0491,-.7304,.6546;-.5045,1.3764,-1.389;.348,1.5809,-.9831;-.4135,.4312,-1.6713; -533.96821838 394.34357231 -928.31179069 -1521.89390735 593.58211666 -1064.73096447 530.76274609 2.00603937 35.000040791738 35.000040791738 70.000081583475 -35.076905054576 -3.124663434909 -38.201568489485 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 -530.4634 -530.3965 -530.3357 -530.3308 -529.9200 -529.7237 -529.3434 -30.7213 -30.4731 -30.1950 -30.1610 -29.8995 -29.6577 -29.1431 -16.7019 -16.4765 -16.2153 -15.9715 -15.8943 -15.5086 -15.3027 -13.4372 -12.8484 -12.6122 -12.1517 -11.8764 -11.7114 -11.0855 -10.3435 -10.3236 -10.1387 -10.1158 -9.7306 -9.6537 -9.1490 2.5573 3.4676 4.0948 4.3761 5.1044 5.5833 6.6610 7.3616 7.7204 8.1306 8.9559 9.1758 9.5844 10.0266 22.0374 22.9717 23.0235 23.4111 23.9048 24.2541 24.5380 24.7331 25.3278 25.4630 26.2181 26.5672 26.7361 27.2896 27.3874 27.8302 28.3939 28.8357 29.2734 29.8543 30.2253 30.6389 31.2005 31.5272 31.7612 32.5339 32.8315 33.4175 34.1737 34.7216 35.0081 35.8969 37.2849 38.3085 39.1109 45.8014 47.3305 48.0439 48.2011 48.3297 48.4141 48.4615 48.5710 48.6377 48.7563 48.7860 48.8581 48.9656 49.0758 49.1813 49.3002 49.4727 49.6202 49.7570 50.3604 51.7188 52.3150 53.1321 53.5487 53.8107 54.3295 54.6164 55.2879 66.2502 67.7729 68.3472 68.7065 69.5020 70.0861 70.4217 73.0984 73.3882 74.0333 74.6546 75.2729 75.3701 76.4580 686.2661 688.9782 691.3240 692.7335 694.5585 694.6548 696.5292 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 -0.897450 0.465351 0.429599 0.446722 -0.865557 0.439225 -0.897884 0.441170 0.452281 0.434264 -0.859113 0.415260 -0.884253 0.461399 0.427154 -0.870686 0.423149 0.446921 -0.894049 0.432369 0.454129 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 8.8975 0.5346 0.5704 0.5533 8.8656 0.5608 8.8979 0.5588 0.5477 0.5657 8.8591 0.5847 8.8843 0.5386 0.5728 8.8707 0.5769 0.5531 8.8940 0.5676 0.5459 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 -0.8975 0.4654 0.4296 0.4467 -0.8656 0.4392 -0.8979 0.4412 0.4523 0.4343 -0.8591 0.4153 -0.8843 0.4614 0.4272 -0.8707 0.4231 0.4469 -0.8940 0.4324 0.4541 1.6563 0.8096 0.7987 0.8200 1.6852 0.8026 1.6453 0.8281 0.8129 0.8269 1.6601 0.8072 1.6633 0.8132 0.7992 1.6501 0.8030 0.8182 1.6588 0.8217 0.8225 1.6563 0.8096 0.7987 0.8200 1.6852 0.8026 1.6453 0.8281 0.8129 0.8269 1.6601 0.8072 1.6633 0.8132 0.7992 1.6501 0.8030 0.8182 1.6588 0.8217 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5911 0.7939 0.1093 0.1248 0.2158 0.6935 0.1243 0.7697 0.7028 0.1759 0.6967 0.7262 0.1770 0.1319 0.1007 0.8085 0.6347 0.7973 0.8018 0.6879 0.7473 0.6468 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007515985 -533.916588040994 -0.36805 0.05645 -0.31160 0.59727 -0.02410 0.57317 0.64176 0.08408 0.72584 0.97594 2.48065 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:-2.0857,1.0883,.6336;-1.5285,1.2817,-.1821;-2.8388,1.6804,.6166;2.4038,-.3703,-.4439;.0857,.4239,2.2667;-.0914,-.5178,2.1692;-.179,-1.2625,-1.761;.763,-1.385,-1.5399;-.7221,.8392,1.9178;-.6657,-1.5888,-.9891;2.5019,-1.1836,-.9727;3.0395,-.9364,-1.7262;1.8753,1.1336,.4199;1.2608,.8622,1.1463;2.5145,1.7262,.8186;-1.6614,-1.6255,.6992;-2.3916,-2.2395,.7786;-2.0501,-.7326,.6545;-.5038,1.3762,-1.3877;.3484,1.5818,-.9816;-.4114,.4316,-1.671; 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 394.4359340482 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 3.071e-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:-2.0857,1.0883,.6336;-1.5285,1.2817,-.1821;-2.8388,1.6804,.6166;2.4038,-.3703,-.4439;.0857,.4239,2.2667;-.0914,-.5178,2.1692;-.179,-1.2625,-1.761;.763,-1.385,-1.5399;-.7221,.8392,1.9178;-.6657,-1.5888,-.9891;2.5019,-1.1836,-.9727;3.0395,-.9364,-1.7262;1.8753,1.1336,.4199;1.2608,.8622,1.1463;2.5145,1.7262,.8186;-1.6614,-1.6255,.6992;-2.3916,-2.2395,.7786;-2.0501,-.7326,.6545;-.5038,1.3762,-1.3877;.3484,1.5818,-.9816;-.4114,.4316,-1.671; -533.96825196 394.43593405 -928.40418601 -1522.07927794 593.67509193 -1064.73223767 530.76398571 2.00603708 35.000042026731 35.000042026731 70.000084053461 -35.077150787460 -3.124753232700 -38.201904020160 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 -530.4603 -530.3953 -530.3426 -530.3273 -529.9103 -529.7279 -529.3396 -30.7245 -30.4729 -30.1954 -30.1640 -29.8943 -29.6580 -29.1388 -16.7015 -16.4776 -16.2190 -15.9737 -15.8955 -15.5122 -15.2994 -13.4402 -12.8492 -12.6125 -12.1534 -11.8681 -11.7120 -11.0815 -10.3403 -10.3215 -10.1376 -10.1236 -9.7244 -9.6569 -9.1451 2.5587 3.4707 4.0970 4.3804 5.1052 5.5810 6.6592 7.3567 7.7280 8.1438 8.9648 9.1812 9.6068 10.0308 22.0316 22.9699 23.0226 23.4120 23.9074 24.2604 24.5350 24.7285 25.3157 25.4641 26.2188 26.5662 26.7298 27.2831 27.3854 27.8298 28.3940 28.8282 29.2734 29.8599 30.2344 30.6641 31.2143 31.5254 31.7761 32.5332 32.8203 33.4273 34.1857 34.7341 35.0270 35.8922 37.2574 38.3242 39.1108 45.8064 47.3263 48.0396 48.2029 48.3294 48.4108 48.4619 48.5724 48.6420 48.7578 48.7876 48.8544 48.9700 49.0800 49.1809 49.3046 49.4779 49.6241 49.7623 50.3581 51.7117 52.3202 53.1275 53.5416 53.8283 54.3266 54.6113 55.2908 66.2350 67.7847 68.3746 68.7161 69.5449 70.1077 70.4267 73.0811 73.4001 74.0608 74.6575 75.2881 75.4452 76.4930 686.2696 688.9779 691.3559 692.7283 694.6106 694.6653 696.5383 -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 -0.897670 0.465298 0.429581 0.447089 -0.865433 0.439542 -0.898118 0.441239 0.452101 0.434342 -0.859377 0.415110 -0.884625 0.461636 0.427048 -0.870565 0.423210 0.447092 -0.893842 0.432091 0.454253 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 8.8977 0.5347 0.5704 0.5529 8.8654 0.5605 8.8981 0.5588 0.5479 0.5657 8.8594 0.5849 8.8846 0.5384 0.5730 8.8706 0.5768 0.5529 8.8938 0.5679 0.5457 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 -0.8977 0.4653 0.4296 0.4471 -0.8654 0.4395 -0.8981 0.4412 0.4521 0.4343 -0.8594 0.4151 -0.8846 0.4616 0.4270 -0.8706 0.4232 0.4471 -0.8938 0.4321 0.4543 1.6559 0.8096 0.7988 0.8197 1.6855 0.8024 1.6452 0.8281 0.8131 0.8269 1.6599 0.8073 1.6628 0.8130 0.7993 1.6504 0.8029 0.8180 1.6590 0.8218 0.8225 1.6559 0.8096 0.7988 0.8197 1.6855 0.8024 1.6452 0.8281 0.8131 0.8269 1.6599 0.8073 1.6628 0.8130 0.7993 1.6504 0.8029 0.8180 1.6590 0.8218 0.8225 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5909 0.7939 0.1094 0.1245 0.2160 0.6929 0.1246 0.7694 0.7029 0.1765 0.6963 0.7260 0.1774 0.1322 0.1009 0.8085 0.6339 0.7974 0.8017 0.6880 0.7476 0.6465 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007518654 -533.916600146327 -0.36277 0.05442 -0.30835 0.60887 -0.02772 0.58116 0.64230 0.08586 0.72816 0.98135 2.49438 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:-2.0846,1.0896,.6338;-1.5333,1.2763,-.1874;-2.8389,1.6801,.6159;2.4019,-.3698,-.4441;.0846,.425,2.267;-.0917,-.5166,2.1671;-.1807,-1.2622,-1.7614;.7623,-1.3836,-1.5433;-.7224,.8407,1.9169;-.6645,-1.5876,-.9875;2.4996,-1.1833,-.9726;3.0372,-.9367,-1.7266;1.8768,1.1312,.4215;1.2598,.864,1.1482;2.517,1.7233,.8192;-1.6596,-1.6258,.7009;-2.3897,-2.2408,.7797;-2.0485,-.733,.6556;-.5027,1.3765,-1.3864;.3487,1.5836,-.9795;-.4078,.4324,-1.6712; 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 394.4857280128 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 3.068e-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 0.017 sec Total time needed 0.022 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:-2.0846,1.0896,.6338;-1.5333,1.2763,-.1874;-2.8389,1.6801,.6159;2.4019,-.3698,-.4441;.0846,.425,2.267;-.0917,-.5166,2.1671;-.1807,-1.2622,-1.7614;.7623,-1.3836,-1.5433;-.7224,.8407,1.9169;-.6645,-1.5876,-.9875;2.4996,-1.1833,-.9726;3.0372,-.9367,-1.7266;1.8768,1.1312,.4215;1.2598,.864,1.1482;2.517,1.7233,.8192;-1.6596,-1.6258,.7009;-2.3897,-2.2408,.7797;-2.0485,-.733,.6556;-.5027,1.3765,-1.3864;.3487,1.5836,-.9795;-.4078,.4324,-1.6712; -533.96828098 394.48572801 -928.45400899 -1522.17777597 593.72376698 -1064.72974348 530.76146251 2.00604192 35.000042824327 35.000042824327 70.000085648655 -35.076863634884 -3.124775805289 -38.201639440173 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 -530.4577 -530.3936 -530.3405 -530.3329 -529.9070 -529.7324 -529.3406 -30.7232 -30.4710 -30.1954 -30.1627 -29.8900 -29.6597 -29.1406 -16.7027 -16.4725 -16.2180 -15.9746 -15.8943 -15.5133 -15.3031 -13.4409 -12.8478 -12.6152 -12.1544 -11.8664 -11.7096 -11.0827 -10.3404 -10.3180 -10.1410 -10.1215 -9.7226 -9.6593 -9.1468 2.5579 3.4698 4.0944 4.3799 5.1113 5.5773 6.6571 7.3616 7.7281 8.1472 8.9627 9.1814 9.6099 10.0321 22.0307 22.9671 23.0224 23.4181 23.9059 24.2614 24.5284 24.7230 25.3103 25.4636 26.2197 26.5665 26.7326 27.2757 27.3832 27.8248 28.3863 28.8350 29.2787 29.8552 30.2354 30.6751 31.2187 31.5246 31.7814 32.5373 32.8115 33.4306 34.1760 34.7359 35.0392 35.8970 37.2514 38.3389 39.1125 45.8093 47.3292 48.0378 48.2067 48.3311 48.4122 48.4633 48.5736 48.6424 48.7590 48.7883 48.8547 48.9679 49.0770 49.1867 49.3008 49.4742 49.6195 49.7701 50.3564 51.7109 52.3139 53.1323 53.5392 53.8238 54.3204 54.6085 55.2955 66.2419 67.7800 68.3748 68.7090 69.5548 70.1037 70.4395 73.0783 73.4034 74.0694 74.6493 75.3126 75.4539 76.4741 686.2735 688.9751 691.3721 692.7226 694.6230 694.6754 696.5344 -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 -0.897679 0.465473 0.429531 0.447242 -0.865585 0.439592 -0.898120 0.441216 0.452296 0.434314 -0.859458 0.414950 -0.884719 0.461675 0.427019 -0.870348 0.423312 0.446924 -0.893908 0.432092 0.454180 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 8.8977 0.5345 0.5705 0.5528 8.8656 0.5604 8.8981 0.5588 0.5477 0.5657 8.8595 0.5850 8.8847 0.5383 0.5730 8.8703 0.5767 0.5531 8.8939 0.5679 0.5458 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 -0.8977 0.4655 0.4295 0.4472 -0.8656 0.4396 -0.8981 0.4412 0.4523 0.4343 -0.8595 0.4150 -0.8847 0.4617 0.4270 -0.8703 0.4233 0.4469 -0.8939 0.4321 0.4542 1.6560 0.8094 0.7988 0.8197 1.6855 0.8025 1.6452 0.8282 0.8129 0.8269 1.6599 0.8074 1.6627 0.8129 0.7993 1.6507 0.8029 0.8181 1.6587 0.8219 0.8225 1.6560 0.8094 0.7988 0.8197 1.6855 0.8025 1.6452 0.8282 0.8129 0.8269 1.6599 0.8074 1.6627 0.8129 0.7993 1.6507 0.8029 0.8181 1.6587 0.8219 0.8225 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5908 0.7939 0.1095 0.1244 0.2158 0.6924 0.1250 0.7692 0.7026 0.1769 0.6961 0.7260 0.1776 0.1325 0.1009 0.8086 0.6334 0.7974 0.8016 0.6882 0.7477 0.6463 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007520833 -533.916596467722 -0.36353 0.05330 -0.31022 0.60798 -0.02777 0.58021 0.63052 0.08896 0.71948 0.97495 2.47813 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:-2.0857,1.0883,.6324;-1.5298,1.2806,-.1844;-2.8393,1.6796,.6147;2.401,-.3699,-.4434;.0832,.4267,2.2666;-.0919,-.5152,2.1668;-.1807,-1.2621,-1.7619;.7621,-1.3837,-1.5436;-.7241,.8415,1.9159;-.6646,-1.5873,-.9881;2.4985,-1.1829,-.973;3.0364,-.9355,-1.7267;1.8768,1.1313,.4215;1.2608,.8611,1.1484;2.5181,1.7214,.8205;-1.6582,-1.6263,.7014;-2.3879,-2.242,.7805;-2.0479,-.7338,.6563;-.503,1.3764,-1.3868;.3488,1.5831,-.9806;-.4092,.4319,-1.6708; 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 394.5073166878 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 3.067e-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 0.014 sec Total time needed 0.019 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:-2.0857,1.0883,.6324;-1.5298,1.2806,-.1844;-2.8393,1.6796,.6147;2.401,-.3699,-.4434;.0832,.4267,2.2666;-.0919,-.5152,2.1668;-.1807,-1.2621,-1.7619;.7621,-1.3837,-1.5436;-.7241,.8415,1.9159;-.6646,-1.5873,-.9881;2.4985,-1.1829,-.973;3.0364,-.9355,-1.7267;1.8768,1.1313,.4215;1.2608,.8611,1.1484;2.5181,1.7214,.8205;-1.6582,-1.6263,.7014;-2.3879,-2.242,.7805;-2.0479,-.7338,.6563;-.503,1.3764,-1.3868;.3488,1.5831,-.9806;-.4092,.4319,-1.6708; -533.96830314 394.50731669 -928.47561983 -1522.22150493 593.74588510 -1064.72939326 530.76109012 2.00604267 35.000042912197 35.000042912197 70.000085824393 -35.076778239650 -3.124787659243 -38.201565898892 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 -530.4613 -530.3936 -530.3424 -530.3335 -529.9090 -529.7319 -529.3393 -30.7239 -30.4705 -30.1946 -30.1635 -29.8901 -29.6592 -29.1401 -16.7010 -16.4732 -16.2201 -15.9745 -15.8949 -15.5134 -15.3022 -13.4412 -12.8498 -12.6143 -12.1541 -11.8679 -11.7105 -11.0824 -10.3401 -10.3204 -10.1397 -10.1221 -9.7231 -9.6588 -9.1462 2.5572 3.4688 4.0943 4.3790 5.1101 5.5780 6.6576 7.3607 7.7290 8.1471 8.9639 9.1797 9.6093 10.0337 22.0310 22.9629 23.0208 23.4117 23.9063 24.2606 24.5282 24.7238 25.3112 25.4609 26.2157 26.5645 26.7292 27.2760 27.3797 27.8268 28.3913 28.8317 29.2789 29.8543 30.2354 30.6678 31.2220 31.5243 31.7790 32.5347 32.8178 33.4324 34.1818 34.7372 35.0343 35.8992 37.2497 38.3406 39.1175 45.8102 47.3265 48.0405 48.2034 48.3307 48.4138 48.4626 48.5737 48.6428 48.7591 48.7877 48.8546 48.9696 49.0783 49.1814 49.3024 49.4779 49.6218 49.7687 50.3567 51.7082 52.3143 53.1302 53.5386 53.8164 54.3231 54.6069 55.2931 66.2410 67.7818 68.3720 68.7134 69.5463 70.1047 70.4342 73.0827 73.3909 74.0712 74.6604 75.2969 75.4318 76.5044 686.2717 688.9750 691.3698 692.7241 694.6181 694.6785 696.5427 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 -0.897698 0.465428 0.429566 0.447188 -0.865575 0.439564 -0.898101 0.441263 0.452232 0.434301 -0.859524 0.414997 -0.884728 0.461601 0.427076 -0.870432 0.423302 0.447091 -0.893856 0.432097 0.454209 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 8.8977 0.5346 0.5704 0.5528 8.8656 0.5604 8.8981 0.5587 0.5478 0.5657 8.8595 0.5850 8.8847 0.5384 0.5729 8.8704 0.5767 0.5529 8.8939 0.5679 0.5458 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 -0.8977 0.4654 0.4296 0.4472 -0.8656 0.4396 -0.8981 0.4413 0.4522 0.4343 -0.8595 0.4150 -0.8847 0.4616 0.4271 -0.8704 0.4233 0.4471 -0.8939 0.4321 0.4542 1.6560 0.8094 0.7988 0.8198 1.6856 0.8025 1.6453 0.8281 0.8130 0.8269 1.6599 0.8074 1.6627 0.8130 0.7993 1.6507 0.8029 0.8179 1.6588 0.8218 0.8225 1.6560 0.8094 0.7988 0.8198 1.6856 0.8025 1.6453 0.8281 0.8130 0.8269 1.6599 0.8074 1.6627 0.8130 0.7993 1.6507 0.8029 0.8179 1.6588 0.8218 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5907 0.7939 0.1097 0.1243 0.2160 0.6923 0.1252 0.7692 0.7025 0.1769 0.6961 0.7260 0.1777 0.1326 0.1009 0.8086 0.6334 0.7973 0.8016 0.6881 0.7478 0.6461 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007521819 -533.916602832453 -0.35743 0.05197 -0.30546 0.60673 -0.02747 0.57926 0.63683 0.08738 0.72420 0.97638 2.48177 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:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6793,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; 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 394.5645316276 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 3.067e-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 0.012 sec Total time needed 0.017 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:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6793,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; -533.96832970 394.56453163 -928.53286133 -1522.33773972 593.80487839 -1064.73040679 530.76207709 2.00604085 35.000043064858 35.000043064858 70.000086129716 -35.076951249704 -3.124840323037 -38.201791572741 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 -530.4572 -530.3943 -530.3404 -530.3344 -529.9051 -529.7304 -529.3387 -30.7235 -30.4710 -30.1966 -30.1616 -29.8877 -29.6579 -29.1387 -16.7024 -16.4726 -16.2210 -15.9727 -15.8942 -15.5142 -15.2997 -13.4412 -12.8492 -12.6154 -12.1531 -11.8659 -11.7104 -11.0802 -10.3401 -10.3176 -10.1417 -10.1209 -9.7207 -9.6571 -9.1451 2.5596 3.4709 4.0951 4.3831 5.1124 5.5793 6.6574 7.3616 7.7303 8.1491 8.9671 9.1861 9.6174 10.0358 22.0286 22.9632 23.0181 23.4106 23.9084 24.2617 24.5273 24.7250 25.3107 25.4631 26.2118 26.5667 26.7251 27.2777 27.3809 27.8272 28.3954 28.8286 29.2842 29.8598 30.2406 30.6671 31.2296 31.5289 31.7858 32.5329 32.8209 33.4386 34.1871 34.7485 35.0345 35.9030 37.2596 38.3186 39.1145 45.8155 47.3285 48.0406 48.2032 48.3322 48.4142 48.4641 48.5753 48.6413 48.7611 48.7875 48.8557 48.9716 49.0811 49.1825 49.3044 49.4774 49.6241 49.7691 50.3605 51.7108 52.3213 53.1262 53.5386 53.8197 54.3197 54.6032 55.2850 66.2427 67.7838 68.3730 68.7142 69.5547 70.1108 70.4336 73.0794 73.3994 74.0827 74.6814 75.3019 75.4649 76.4970 686.2759 688.9744 691.3760 692.7213 694.6324 694.6834 696.5457 -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 -0.897722 0.465350 0.429554 0.447291 -0.865716 0.439622 -0.898184 0.441487 0.452264 0.434159 -0.859654 0.415029 -0.884809 0.461754 0.427023 -0.870317 0.423271 0.447054 -0.893849 0.432088 0.454306 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 8.8977 0.5347 0.5704 0.5527 8.8657 0.5604 8.8982 0.5585 0.5477 0.5658 8.8597 0.5850 8.8848 0.5382 0.5730 8.8703 0.5767 0.5529 8.8938 0.5679 0.5457 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 -0.8977 0.4653 0.4296 0.4473 -0.8657 0.4396 -0.8982 0.4415 0.4523 0.4342 -0.8597 0.4150 -0.8848 0.4618 0.4270 -0.8703 0.4233 0.4471 -0.8938 0.4321 0.4543 1.6559 0.8095 0.7988 0.8197 1.6854 0.8025 1.6453 0.8279 0.8130 0.8270 1.6598 0.8074 1.6626 0.8128 0.7993 1.6509 0.8029 0.8179 1.6589 0.8218 0.8224 1.6559 0.8095 0.7988 0.8197 1.6854 0.8025 1.6453 0.8279 0.8130 0.8270 1.6598 0.8074 1.6626 0.8128 0.7993 1.6509 0.8029 0.8179 1.6589 0.8218 0.8224 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5906 0.7939 0.1098 0.1242 0.2161 0.6920 0.1253 0.7691 0.7024 0.1770 0.6957 0.7262 0.1777 0.1327 0.1008 0.8086 0.6332 0.7973 0.8016 0.6882 0.7478 0.6460 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007523187 -533.916603596308 -0.36299 0.05300 -0.30999 0.60196 -0.02736 0.57460 0.64150 0.08653 0.72803 0.97790 2.48561 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:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6793,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; 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 394.5645316276 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 3.067e-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 0.004 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:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6793,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; 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