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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0053,.179,1.697;-1.0819,-.1387,1.7604;-2.527,-.4287,2.2233;1.201,-.012,1.3252;-2.4057,.035,-.0062;1.0068,.0123,-1.7232;-.0005,-1.2348,-1.3149;.1951,-1.3746,-.3795;2.2144,1.1236,.7339;1.932,2.0161,.9443;-.9233,-.9034,-1.3209;2.1033,1.0372,-.2494;-2.4749,-.1035,-.9745;-2.4934,.775,-1.3572;.5641,-.7337,1.5808;1.0211,-1.2822,2.2196;1.6548,.7607,-1.815;2.3545,.433,-2.3824; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4828016716 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 3.059e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0053,.179,1.697;-1.0819,-.1387,1.7604;-2.527,-.4287,2.2233;1.201,-.012,1.3252;-2.4057,.035,-.0062;1.0068,.0123,-1.7232;-.0005,-1.2348,-1.3149;.1951,-1.3746,-.3795;2.2144,1.1236,.7339;1.932,2.0161,.9443;-.9233,-.9034,-1.3209;2.1033,1.0372,-.2494;-2.4749,-.1035,-.9745;-2.4934,.775,-1.3572;.5641,-.7337,1.5808;1.0211,-1.2822,2.2196;1.6548,.7607,-1.815;2.3545,.433,-2.3824; -457.68002728 291.48280167 -749.16282895 -1211.50387249 462.34104354 -912.65462764 454.97460036 2.00594633 30.000027161582 30.000027161582 60.000054323163 -30.072101035175 -2.678245773552 -32.750346808727 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 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 -530.4764 -530.1602 -530.1420 -529.9071 -529.8064 -529.6118 -30.6524 -30.2738 -30.1238 -29.8641 -29.7146 -29.3269 -16.5561 -16.2257 -16.0840 -15.8391 -15.7704 -15.4597 -13.4395 -12.7064 -12.3996 -11.9453 -11.6395 -11.1037 -10.3513 -10.0387 -9.9587 -9.8022 -9.6468 -9.4094 2.8180 3.8279 4.1037 4.5517 4.6913 6.0433 7.8935 8.1995 8.4996 9.2533 9.7675 10.2147 22.3848 22.7170 23.4115 23.5702 24.1370 24.5265 24.8693 25.4122 25.5898 26.1237 26.5601 27.1023 27.4404 27.6013 28.4575 28.8005 28.8670 29.6752 31.2107 31.4383 32.1281 32.4220 32.5564 33.1838 33.5128 34.0556 34.7736 35.3389 37.5734 38.7581 45.8889 48.0176 48.2228 48.3992 48.4126 48.4977 48.6801 48.6962 48.7863 48.8367 48.9403 49.0363 49.2131 49.2722 49.4907 49.5403 49.8876 50.7004 52.0677 53.0023 53.5339 53.9176 54.3978 54.6984 68.0567 68.6789 69.1120 69.2106 69.7474 70.1131 74.0020 74.6284 75.0732 75.3003 76.0222 76.8883 686.2242 690.8137 691.9106 694.7524 695.0076 696.4014 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867359 0.455993 0.418629 0.465999 0.448582 0.457414 -0.893236 0.428706 -0.876290 0.421588 0.453413 0.460534 -0.867093 0.416413 -0.889254 0.427384 -0.881044 0.419621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8674 0.5440 0.5814 0.5340 0.5514 0.5426 8.8932 0.5713 8.8763 0.5784 0.5466 0.5395 8.8671 0.5836 8.8893 0.5726 8.8810 0.5804 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8674 0.4560 0.4186 0.4660 0.4486 0.4574 -0.8932 0.4287 -0.8763 0.4216 0.4534 0.4605 -0.8671 0.4164 -0.8893 0.4274 -0.8810 0.4196 1.6581 0.8130 0.8048 0.8094 0.8223 0.8184 1.6539 0.8261 1.6595 0.8025 0.8195 0.8146 1.6573 0.8065 1.6603 0.7990 1.6500 0.8045 1.6581 0.8130 0.8048 0.8094 0.8223 0.8184 1.6539 0.8261 1.6595 0.8025 0.8195 0.8146 1.6573 0.8065 1.6603 0.7990 1.6500 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6767 0.8054 0.1478 0.1340 0.1911 0.6155 0.6736 0.1877 0.6301 0.7459 0.6749 0.8027 0.6321 0.1462 0.1822 0.8072 0.7967 0.8041 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005550646 -457.638724078893 0.39707 -0.03029 0.36678 0.15510 0.00371 0.15881 1.03173 -0.06890 0.96283 1.04249 2.64981 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0078,.1792,1.6989;-1.0839,-.1374,1.7608;-2.5287,-.4303,2.2235;1.2013,-.0137,1.3251;-2.4044,.035,-.0046;1.0078,.0135,-1.7271;.0017,-1.2322,-1.3156;.1997,-1.3749,-.381;2.2107,1.1224,.733;1.935,2.0159,.9447;-.922,-.9026,-1.3179;2.1027,1.0379,-.2504;-2.4748,-.1038,-.9723;-2.4936,.7743,-1.3558;.5629,-.7338,1.5806;1.0164,-1.2822,2.2229;1.6567,.761,-1.8179;2.3553,.4321,-2.3854; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4861539345 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 3.053e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0078,.1792,1.6989;-1.0839,-.1374,1.7608;-2.5287,-.4303,2.2235;1.2013,-.0137,1.3251;-2.4044,.035,-.0046;1.0078,.0135,-1.7271;.0017,-1.2322,-1.3156;.1997,-1.3749,-.381;2.2107,1.1224,.733;1.935,2.0159,.9447;-.922,-.9026,-1.3179;2.1027,1.0379,-.2504;-2.4748,-.1038,-.9723;-2.4936,.7743,-1.3558;.5629,-.7338,1.5806;1.0164,-1.2822,2.2229;1.6567,.761,-1.8179;2.3553,.4321,-2.3854; -457.68002689 291.48615393 -749.16618082 -1211.51334513 462.34716431 -912.65673571 454.97670883 2.00594166 30.000025707659 30.000025707659 60.000051415319 -30.072475987998 -2.678278936141 -32.750754924138 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 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 -530.4723 -530.1597 -530.1392 -529.8984 -529.8026 -529.6111 -30.6490 -30.2753 -30.1206 -29.8640 -29.7151 -29.3245 -16.5561 -16.2304 -16.0895 -15.8387 -15.7700 -15.4546 -13.4373 -12.7023 -12.3979 -11.9401 -11.6384 -11.0995 -10.3462 -10.0403 -9.9579 -9.8000 -9.6448 -9.4073 2.8201 3.8321 4.1049 4.5545 4.6954 6.0422 7.8945 8.2075 8.5012 9.2587 9.7793 10.2221 22.3918 22.7200 23.4214 23.5684 24.1341 24.5324 24.8666 25.4112 25.5912 26.1225 26.5632 27.1011 27.4317 27.6079 28.4595 28.7895 28.8686 29.6814 31.2199 31.4426 32.1325 32.4264 32.5657 33.1859 33.5145 34.0557 34.7706 35.3420 37.5634 38.7551 45.8924 48.0242 48.2238 48.4006 48.4158 48.4990 48.6795 48.6981 48.7883 48.8403 48.9410 49.0374 49.2156 49.2758 49.4946 49.5438 49.8907 50.7045 52.0740 53.0099 53.5401 53.9211 54.4046 54.6905 68.0633 68.6761 69.1291 69.2272 69.7655 70.1192 74.0186 74.6293 75.0618 75.3059 76.0569 76.9154 686.2302 690.8145 691.9166 694.7595 695.0115 696.4008 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867246 0.455921 0.418664 0.466426 0.448600 0.457534 -0.893352 0.428742 -0.876591 0.421797 0.453345 0.460681 -0.867118 0.416420 -0.889384 0.427166 -0.881076 0.419471 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5441 0.5813 0.5336 0.5514 0.5425 8.8934 0.5713 8.8766 0.5782 0.5467 0.5393 8.8671 0.5836 8.8894 0.5728 8.8811 0.5805 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8672 0.4559 0.4187 0.4664 0.4486 0.4575 -0.8934 0.4287 -0.8766 0.4218 0.4533 0.4607 -0.8671 0.4164 -0.8894 0.4272 -0.8811 0.4195 1.6582 0.8131 0.8048 0.8089 0.8224 0.8182 1.6536 0.8260 1.6590 0.8023 0.8195 0.8145 1.6572 0.8065 1.6601 0.7992 1.6499 0.8046 1.6582 0.8131 0.8048 0.8089 0.8224 0.8182 1.6536 0.8260 1.6590 0.8023 0.8195 0.8145 1.6572 0.8065 1.6601 0.7992 1.6499 0.8046 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6768 0.8054 0.1479 0.1340 0.1908 0.6153 0.6734 0.1874 0.6302 0.7459 0.6748 0.8025 0.6322 0.1463 0.1820 0.8073 0.7968 0.8042 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005549424 -457.638734077380 0.40506 -0.03153 0.37353 0.15158 0.00586 0.15743 1.03342 -0.06802 0.96540 1.04705 2.66139 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.325;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0041,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9382,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2261;1.6592,.7618,-1.8219;2.357,.431,-2.3893; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4680153900 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 3.056e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.325;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0041,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9382,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2261;1.6592,.7618,-1.8219;2.357,.431,-2.3893; -457.68003717 291.46801539 -749.14805256 -1211.47780965 462.32975709 -912.65735304 454.97731587 2.00594034 30.000025271118 30.000025271118 60.000050542235 -30.072562197681 -2.678282746661 -32.750844944341 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 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 -530.4683 -530.1619 -530.1462 -529.8955 -529.8025 -529.6075 -30.6483 -30.2779 -30.1181 -29.8647 -29.7156 -29.3220 -16.5607 -16.2352 -16.0958 -15.8364 -15.7688 -15.4508 -13.4353 -12.6980 -12.3974 -11.9390 -11.6395 -11.0977 -10.3432 -10.0445 -9.9600 -9.7989 -9.6423 -9.4058 2.8210 3.8308 4.1064 4.5539 4.6949 6.0481 7.8918 8.2080 8.5052 9.2569 9.7815 10.2223 22.4018 22.7208 23.4276 23.5675 24.1301 24.5357 24.8635 25.4161 25.5898 26.1218 26.5639 27.0984 27.4266 27.6145 28.4620 28.7838 28.8751 29.6818 31.2056 31.4339 32.1344 32.4359 32.5645 33.1914 33.5120 34.0524 34.7683 35.3433 37.5754 38.7548 45.8928 48.0297 48.2238 48.3980 48.4168 48.5005 48.6811 48.6962 48.7842 48.8403 48.9436 49.0370 49.2153 49.2794 49.4958 49.5419 49.8926 50.7098 52.0774 53.0160 53.5442 53.9169 54.4075 54.6915 68.0635 68.6735 69.1294 69.2240 69.7697 70.1112 74.0137 74.6213 75.0738 75.3129 76.0581 76.9058 686.2278 690.8082 691.9248 694.7588 695.0115 696.4026 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867195 0.455802 0.418704 0.466481 0.448624 0.457399 -0.893412 0.428858 -0.876729 0.421952 0.453298 0.460734 -0.867178 0.416406 -0.889302 0.427178 -0.881047 0.419428 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5442 0.5813 0.5335 0.5514 0.5426 8.8934 0.5711 8.8767 0.5780 0.5467 0.5393 8.8672 0.5836 8.8893 0.5728 8.8810 0.5806 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8672 0.4558 0.4187 0.4665 0.4486 0.4574 -0.8934 0.4289 -0.8767 0.4220 0.4533 0.4607 -0.8672 0.4164 -0.8893 0.4272 -0.8810 0.4194 1.6583 0.8133 0.8047 0.8088 0.8224 0.8183 1.6536 0.8259 1.6589 0.8022 0.8195 0.8146 1.6571 0.8065 1.6603 0.7993 1.6499 0.8047 1.6583 0.8133 0.8047 0.8088 0.8224 0.8183 1.6536 0.8259 1.6589 0.8022 0.8195 0.8146 1.6571 0.8065 1.6603 0.7993 1.6499 0.8047 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6768 0.8053 0.1481 0.1341 0.1907 0.6152 0.6733 0.1875 0.6303 0.7458 0.6749 0.8023 0.6323 0.1463 0.1819 0.8072 0.7968 0.8043 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005548801 -457.638738788323 0.40232 -0.03076 0.37156 0.15815 0.00569 0.16385 1.03729 -0.06696 0.97033 1.05188 2.67366 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.325;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0041,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9382,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2261;1.6592,.7618,-1.8219;2.357,.431,-2.3893; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4680153900 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 3.056e-02 Time for diagonalization 0.004 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 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.325;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0041,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9382,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2261;1.6592,.7618,-1.8219;2.357,.431,-2.3893; -457.68004248 291.46801539 -749.14805787 -1211.47811667 462.33005880 -912.65769524 454.97765276 2.00593961 30.000025270709 30.000025270709 60.000050541417 -30.072571976725 -2.678283147942 -32.750855124667 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 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 -530.4662 -530.1631 -530.1508 -529.8946 -529.8040 -529.6064 -30.6483 -30.2785 -30.1179 -29.8651 -29.7161 -29.3218 -16.5604 -16.2358 -16.0962 -15.8367 -15.7690 -15.4505 -13.4354 -12.6984 -12.3976 -11.9391 -11.6400 -11.0979 -10.3425 -10.0458 -9.9605 -9.7989 -9.6425 -9.4057 2.8210 3.8306 4.1065 4.5537 4.6948 6.0483 7.8916 8.2078 8.5052 9.2567 9.7814 10.2221 22.4018 22.7208 23.4272 23.5673 24.1301 24.5356 24.8632 25.4162 25.5896 26.1215 26.5636 27.0983 27.4263 27.6144 28.4621 28.7837 28.8754 29.6818 31.2053 31.4338 32.1342 32.4356 32.5644 33.1911 33.5117 34.0520 34.7683 35.3433 37.5755 38.7546 45.8927 48.0296 48.2236 48.3979 48.4166 48.5004 48.6808 48.6959 48.7840 48.8400 48.9435 49.0370 49.2150 49.2792 49.4956 49.5414 49.8927 50.7096 52.0773 53.0158 53.5439 53.9170 54.4076 54.6914 68.0636 68.6734 69.1287 69.2234 69.7698 70.1115 74.0134 74.6209 75.0739 75.3125 76.0582 76.9056 686.2274 690.8068 691.9253 694.7584 695.0107 696.4023 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867212 0.455805 0.418712 0.466478 0.448633 0.457392 -0.893400 0.428851 -0.876792 0.421980 0.453293 0.460754 -0.867197 0.416413 -0.889270 0.427166 -0.881032 0.419423 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5442 0.5813 0.5335 0.5514 0.5426 8.8934 0.5711 8.8768 0.5780 0.5467 0.5392 8.8672 0.5836 8.8893 0.5728 8.8810 0.5806 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8672 0.4558 0.4187 0.4665 0.4486 0.4574 -0.8934 0.4289 -0.8768 0.4220 0.4533 0.4608 -0.8672 0.4164 -0.8893 0.4272 -0.8810 0.4194 1.6583 0.8133 0.8047 0.8088 0.8224 0.8183 1.6536 0.8259 1.6588 0.8022 0.8195 0.8146 1.6571 0.8065 1.6603 0.7993 1.6500 0.8047 1.6583 0.8133 0.8047 0.8088 0.8224 0.8183 1.6536 0.8259 1.6588 0.8022 0.8195 0.8146 1.6571 0.8065 1.6603 0.7993 1.6500 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6768 0.8053 0.1481 0.1342 0.1907 0.6152 0.6733 0.1875 0.6303 0.7458 0.6749 0.8023 0.6323 0.1463 0.1819 0.8072 0.7968 0.8043 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005548801 -457.638744100944 0.40232 -0.03076 0.37155 0.15815 0.00566 0.16381 1.03729 -0.06700 0.97030 1.05184 2.67356