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:.1619,1.2077,-1.6939;.0434,.299,-2.0136;-.606,1.3717,-1.1314;1.4562,.9506,-.431;-1.7936,1.1569,.562;-1.7768,.1666,.5911;-1.6259,-1.4962,.5239;-.6821,-1.6891,.6847;-2.7051,1.4161,.7054;-1.7547,-1.7613,-.3922;1.9219,.6309,.3699;1.4952,1.1185,1.1024;-.0174,-1.6309,-2.1371;.4253,-2.0067,-2.8995;.5401,-1.8367,-1.3622;1.1137,-1.7953,.3472;1.492,-.8588,.4219;1.7265,-2.3882,.7851;.3123,2.0196,2.1451;.4166,2.957,1.9735;-.5101,1.7618,1.6879; 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 396.0773838119 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 2.934e-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:.1619,1.2077,-1.6939;.0434,.299,-2.0136;-.606,1.3717,-1.1314;1.4562,.9506,-.431;-1.7936,1.1569,.562;-1.7768,.1666,.5911;-1.6259,-1.4962,.5239;-.6821,-1.6891,.6847;-2.7051,1.4161,.7054;-1.7547,-1.7613,-.3922;1.9219,.6309,.3699;1.4952,1.1185,1.1024;-.0174,-1.6309,-2.1371;.4253,-2.0067,-2.8995;.5401,-1.8367,-1.3622;1.1137,-1.7953,.3472;1.492,-.8588,.4219;1.7265,-2.3882,.7851;.3123,2.0196,2.1451;.4166,2.957,1.9735;-.5101,1.7618,1.6879; -533.96918713 396.07738381 -930.04657094 -1525.31487800 595.26830705 -1064.72974569 530.76055856 2.00604534 34.999934913624 34.999934913624 69.999869827248 -35.076921130008 -3.125280215764 -38.202201345771 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 -530.4683 -530.3576 -530.3496 -530.3171 -529.9782 -529.6053 -529.5578 -30.7158 -30.4731 -30.1917 -30.1676 -29.8978 -29.6647 -29.2490 -16.6587 -16.5009 -16.1873 -16.0252 -15.9457 -15.5050 -15.3692 -13.3133 -13.1218 -12.5410 -12.0614 -11.9227 -11.7996 -11.1699 -10.3405 -10.2824 -10.1615 -10.1014 -9.7263 -9.6281 -9.2942 2.5336 3.4739 4.1033 4.3681 5.0414 5.5473 6.8804 7.4237 7.6635 8.2199 8.6254 9.3414 9.4844 10.2016 22.1698 22.4939 23.2559 23.3911 23.8036 23.9531 24.2552 25.0710 25.3993 25.6243 26.0378 26.4971 26.8516 27.2162 27.3518 27.7990 28.5319 29.0060 29.2724 29.6844 30.0440 31.0422 31.1699 31.5396 32.1654 32.3823 32.6611 33.2615 34.3081 34.8527 35.0564 35.5420 37.6720 38.3972 38.5356 46.1680 47.5977 48.0519 48.1537 48.2754 48.3885 48.5317 48.5920 48.6265 48.7174 48.7499 48.8286 48.9283 49.0153 49.1259 49.2153 49.4572 49.5621 49.8636 50.7638 51.1423 52.1308 53.1848 53.3614 53.8947 54.1478 54.9509 55.4758 66.6838 67.2751 68.2700 68.6063 69.5841 70.0913 70.5282 73.2446 73.5478 73.9116 74.1005 75.1586 75.5912 77.2579 687.1437 688.3177 691.1450 693.1443 694.1234 694.7845 696.8051 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 -0.880299 0.434180 0.429311 0.443162 -0.884594 0.463245 -0.867946 0.457956 0.427245 0.434260 -0.908585 0.448510 -0.874014 0.423470 0.448158 -0.899858 0.470292 0.430137 -0.858830 0.415961 0.448239 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 8.8803 0.5658 0.5707 0.5568 8.8846 0.5368 8.8679 0.5420 0.5728 0.5657 8.9086 0.5515 8.8740 0.5765 0.5518 8.8999 0.5297 0.5699 8.8588 0.5840 0.5518 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 -0.8803 0.4342 0.4293 0.4432 -0.8846 0.4632 -0.8679 0.4580 0.4272 0.4343 -0.9086 0.4485 -0.8740 0.4235 0.4482 -0.8999 0.4703 0.4301 -0.8588 0.4160 0.4482 1.6526 0.8297 0.8258 0.8287 1.6653 0.8113 1.6815 0.8102 0.7991 0.8036 1.6491 0.8229 1.6474 0.8028 0.8179 1.6589 0.8048 0.7980 1.6647 0.8069 0.8191 1.6526 0.8297 0.8258 0.8287 1.6653 0.8113 1.6815 0.8102 0.7991 0.8036 1.6491 0.8229 1.6474 0.8028 0.8179 1.6589 0.8048 0.7980 1.6647 0.8069 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7202 0.7472 0.1455 0.1097 0.6830 0.6300 0.7969 0.1259 0.1783 0.6876 0.7776 0.1226 0.6856 0.2273 0.1379 0.8014 0.6833 0.1289 0.5747 0.7933 0.8076 0.6907 0 1 0 2 0 3 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007616349 -533.917246014438 -0.48730 -0.02684 -0.51414 -0.57010 -0.01543 -0.58553 -0.42658 0.14784 -0.27874 0.82757 2.10353 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:.1634,1.2089,-1.6931;.0449,.3007,-2.0144;-.6053,1.3722,-1.1321;1.4567,.9509,-.4299;-1.7924,1.1565,.5592;-1.7754,.1659,.5891;-1.6253,-1.4956,.5252;-.6815,-1.6885,.6859;-2.7038,1.4155,.7041;-1.7534,-1.762,-.3903;1.9232,.631,.3706;1.4956,1.1175,1.1034;-.0163,-1.6256,-2.1376;.4174,-2.011,-2.8998;.5372,-1.8407,-1.3628;1.1165,-1.7955,.3454;1.4895,-.8569,.4256;1.7293,-2.3878,.7836;.3104,2.0191,2.1451;.4143,2.9568,1.9759;-.5114,1.7619,1.6862; 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 396.1211996052 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 2.936e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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:.1634,1.2089,-1.6931;.0449,.3007,-2.0144;-.6053,1.3722,-1.1321;1.4567,.9509,-.4299;-1.7924,1.1565,.5592;-1.7754,.1659,.5891;-1.6253,-1.4956,.5252;-.6815,-1.6885,.6859;-2.7038,1.4155,.7041;-1.7534,-1.762,-.3903;1.9232,.631,.3706;1.4956,1.1175,1.1034;-.0163,-1.6256,-2.1376;.4174,-2.011,-2.8998;.5372,-1.8407,-1.3628;1.1165,-1.7955,.3454;1.4895,-.8569,.4256;1.7293,-2.3878,.7836;.3104,2.0191,2.1451;.4143,2.9568,1.9759;-.5114,1.7619,1.6862; -533.96920388 396.12119961 -930.09040349 -1525.40607944 595.31567595 -1064.73126638 530.76206250 2.00604252 34.999931125381 34.999931125381 69.999862250762 -35.077154209980 -3.125323138782 -38.202477348761 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 -530.4725 -530.3512 -530.3448 -530.3238 -529.9733 -529.5946 -529.5575 -30.7185 -30.4718 -30.1945 -30.1676 -29.8962 -29.6583 -29.2452 -16.6591 -16.5004 -16.1924 -16.0263 -15.9441 -15.4989 -15.3642 -13.3142 -13.1223 -12.5391 -12.0625 -11.9242 -11.7932 -11.1645 -10.3405 -10.2780 -10.1599 -10.1085 -9.7225 -9.6237 -9.2891 2.5360 3.4766 4.1081 4.3706 5.0367 5.5582 6.8846 7.4239 7.6625 8.2192 8.6421 9.3464 9.4844 10.2002 22.1598 22.4922 23.2535 23.3898 23.8026 23.9714 24.2508 25.0721 25.3972 25.6284 26.0401 26.4987 26.8487 27.2179 27.3544 27.7986 28.5437 29.0077 29.2764 29.6842 30.0504 31.0490 31.1719 31.5320 32.1669 32.3888 32.6561 33.2556 34.3149 34.8667 35.0460 35.5395 37.6707 38.3990 38.5484 46.1645 47.5954 48.0480 48.1581 48.2771 48.3942 48.5326 48.5872 48.6250 48.7220 48.7496 48.8263 48.9271 49.0160 49.1226 49.2231 49.4626 49.5627 49.8784 50.7693 51.1508 52.1393 53.2024 53.3541 53.8968 54.1478 54.9481 55.4818 66.6682 67.2861 68.2814 68.6321 69.5816 70.0971 70.5312 73.2441 73.5495 73.9423 74.1035 75.1463 75.6087 77.2622 687.1472 688.3141 691.1441 693.1605 694.1145 694.7946 696.8140 -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 -0.880588 0.434673 0.429295 0.443325 -0.884584 0.463287 -0.867584 0.457716 0.427211 0.434171 -0.908298 0.448382 -0.874217 0.423574 0.448371 -0.900068 0.470160 0.430069 -0.859006 0.415952 0.448161 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 8.8806 0.5653 0.5707 0.5567 8.8846 0.5367 8.8676 0.5423 0.5728 0.5658 8.9083 0.5516 8.8742 0.5764 0.5516 8.9001 0.5298 0.5699 8.8590 0.5840 0.5518 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 -0.8806 0.4347 0.4293 0.4433 -0.8846 0.4633 -0.8676 0.4577 0.4272 0.4342 -0.9083 0.4484 -0.8742 0.4236 0.4484 -0.9001 0.4702 0.4301 -0.8590 0.4160 0.4482 1.6525 0.8292 0.8258 0.8286 1.6654 0.8112 1.6819 0.8104 0.7992 0.8037 1.6497 0.8229 1.6473 0.8027 0.8177 1.6584 0.8050 0.7981 1.6644 0.8069 0.8192 1.6525 0.8292 0.8258 0.8286 1.6654 0.8112 1.6819 0.8104 0.7992 0.8037 1.6497 0.8229 1.6473 0.8027 0.8177 1.6584 0.8050 0.7981 1.6644 0.8069 0.8192 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7199 0.7472 0.1457 0.1096 0.6828 0.6298 0.7969 0.1261 0.1784 0.6879 0.7776 0.1226 0.6859 0.2278 0.1376 0.8013 0.6834 0.1287 0.5743 0.7933 0.8076 0.6906 0 1 0 2 0 3 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007616916 -533.917253916346 -0.50376 -0.02456 -0.52832 -0.58506 -0.01417 -0.59923 -0.42021 0.14427 -0.27594 0.84519 2.14830 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:.1657,1.2095,-1.6929;.0482,.3011,-2.0143;-.604,1.3723,-1.1333;1.457,.9516,-.4283;-1.7914,1.1562,.5561;-1.7742,.1653,.5871;-1.6252,-1.4947,.5271;-.6818,-1.6875,.6887;-2.703,1.4149,.7018;-1.7516,-1.7618,-.3883;1.9235,.6313,.3722;1.494,1.1159,1.1051;-.0193,-1.6251,-2.136;.4075,-2.0146,-2.8995;.5392,-1.8361,-1.364;1.1175,-1.7954,.3466;1.4952,-.8576,.4202;1.7307,-2.389,.7822;.3072,2.0185,2.146;.4118,2.9563,1.9783;-.5133,1.7621,1.6842; 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 396.1511368986 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 2.934e-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:.1657,1.2095,-1.6929;.0482,.3011,-2.0143;-.604,1.3723,-1.1333;1.457,.9516,-.4283;-1.7914,1.1562,.5561;-1.7742,.1653,.5871;-1.6252,-1.4947,.5271;-.6818,-1.6875,.6887;-2.703,1.4149,.7018;-1.7516,-1.7618,-.3883;1.9235,.6313,.3722;1.494,1.1159,1.1051;-.0193,-1.6251,-2.136;.4075,-2.0146,-2.8995;.5392,-1.8361,-1.364;1.1175,-1.7954,.3466;1.4952,-.8576,.4202;1.7307,-2.389,.7822;.3072,2.0185,2.146;.4118,2.9563,1.9783;-.5133,1.7621,1.6842; -533.96922039 396.15113690 -930.12035728 -1525.46540668 595.34504939 -1064.73242095 530.76320056 2.00604040 34.999930999262 34.999930999262 69.999861998525 -35.077294329584 -3.125347733402 -38.202642062986 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 -530.4706 -530.3520 -530.3472 -530.3235 -529.9690 -529.5974 -529.5593 -30.7187 -30.4729 -30.1970 -30.1682 -29.8924 -29.6608 -29.2466 -16.6667 -16.4964 -16.1953 -16.0262 -15.9408 -15.5014 -15.3632 -13.3154 -13.1207 -12.5406 -12.0639 -11.9230 -11.7937 -11.1648 -10.3378 -10.2750 -10.1681 -10.1081 -9.7201 -9.6242 -9.2915 2.5373 3.4782 4.1096 4.3730 5.0416 5.5577 6.8855 7.4231 7.6605 8.2197 8.6419 9.3468 9.4886 10.2037 22.1620 22.4937 23.2579 23.3866 23.7997 23.9819 24.2487 25.0695 25.3963 25.6294 26.0386 26.5018 26.8410 27.2192 27.3520 27.7985 28.5523 29.0099 29.2773 29.6949 30.0472 31.0482 31.1739 31.5392 32.1625 32.3859 32.6572 33.2598 34.3085 34.8657 35.0547 35.5567 37.6695 38.3998 38.5372 46.1628 47.5896 48.0492 48.1601 48.2771 48.3949 48.5323 48.5922 48.6300 48.7163 48.7531 48.8235 48.9287 49.0193 49.1242 49.2200 49.4622 49.5670 49.8679 50.7681 51.1610 52.1372 53.2003 53.3543 53.8932 54.1515 54.9394 55.4864 66.6610 67.2933 68.2963 68.6186 69.5824 70.1026 70.5376 73.2445 73.5545 73.9420 74.1112 75.1457 75.6332 77.2715 687.1399 688.3219 691.1465 693.1639 694.1123 694.8101 696.8146 -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 -0.880597 0.434580 0.429494 0.443296 -0.884668 0.463339 -0.867480 0.457810 0.427179 0.434241 -0.908314 0.448445 -0.874148 0.423723 0.448279 -0.900301 0.470234 0.429979 -0.859110 0.415880 0.448138 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 8.8806 0.5654 0.5705 0.5567 8.8847 0.5367 8.8675 0.5422 0.5728 0.5658 8.9083 0.5516 8.8741 0.5763 0.5517 8.9003 0.5298 0.5700 8.8591 0.5841 0.5519 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 -0.8806 0.4346 0.4295 0.4433 -0.8847 0.4633 -0.8675 0.4578 0.4272 0.4342 -0.9083 0.4484 -0.8741 0.4237 0.4483 -0.9003 0.4702 0.4300 -0.8591 0.4159 0.4481 1.6526 0.8292 0.8257 0.8286 1.6654 0.8111 1.6823 0.8103 0.7992 0.8038 1.6496 0.8229 1.6474 0.8026 0.8178 1.6580 0.8048 0.7982 1.6642 0.8069 0.8192 1.6526 0.8292 0.8257 0.8286 1.6654 0.8111 1.6823 0.8103 0.7992 0.8038 1.6496 0.8229 1.6474 0.8026 0.8178 1.6580 0.8048 0.7982 1.6642 0.8069 0.8192 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7200 0.7469 0.1458 0.1095 0.6827 0.6293 0.7969 0.1264 0.1788 0.6882 0.7774 0.1223 0.6859 0.2277 0.1376 0.8011 0.6834 0.1288 0.5742 0.7934 0.8077 0.6904 0 1 0 2 0 3 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007617889 -533.917261882653 -0.49954 -0.02608 -0.52562 -0.58894 -0.01472 -0.60366 -0.43125 0.14420 -0.28705 0.85034 2.16139 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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.9521,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4945,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7493,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4236;1.7324,-2.389,.7807;.3052,2.017,2.1467;.41,2.955,1.9795;-.5146,1.7604,1.6837; 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 396.1750807647 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 2.932e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.9521,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4945,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7493,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4236;1.7324,-2.389,.7807;.3052,2.017,2.1467;.41,2.955,1.9795;-.5146,1.7604,1.6837; -533.96923970 396.17508076 -930.14432046 -1525.51503303 595.37071257 -1064.73101685 530.76177716 2.00604313 34.999928032391 34.999928032391 69.999856064781 -35.077059038806 -3.125344309866 -38.202403348671 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 -530.4684 -530.3564 -530.3429 -530.3220 -529.9693 -529.6042 -529.5607 -30.7165 -30.4713 -30.1939 -30.1666 -29.8904 -29.6633 -29.2479 -16.6653 -16.4959 -16.1954 -16.0214 -15.9393 -15.5032 -15.3658 -13.3127 -13.1207 -12.5404 -12.0621 -11.9208 -11.7978 -11.1654 -10.3360 -10.2720 -10.1691 -10.1048 -9.7205 -9.6279 -9.2936 2.5377 3.4782 4.1094 4.3723 5.0473 5.5522 6.8823 7.4209 7.6600 8.2203 8.6324 9.3440 9.4896 10.2076 22.1601 22.4974 23.2541 23.3876 23.7991 23.9840 24.2524 25.0696 25.3910 25.6279 26.0374 26.5033 26.8342 27.2193 27.3505 27.7965 28.5503 29.0107 29.2723 29.7023 30.0382 31.0456 31.1711 31.5424 32.1631 32.3819 32.6564 33.2594 34.3101 34.8684 35.0655 35.5602 37.6688 38.3978 38.5281 46.1582 47.5928 48.0544 48.1588 48.2787 48.3938 48.5338 48.5978 48.6302 48.7159 48.7573 48.8258 48.9299 49.0205 49.1240 49.2185 49.4612 49.5650 49.8755 50.7659 51.1623 52.1305 53.1859 53.3543 53.8929 54.1518 54.9297 55.4862 66.6410 67.2809 68.2989 68.5984 69.5867 70.1016 70.5346 73.2296 73.5518 73.9177 74.1139 75.1334 75.6361 77.2800 687.1323 688.3228 691.1482 693.1486 694.1147 694.8144 696.8092 -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 -0.880462 0.434455 0.429569 0.443355 -0.884721 0.463318 -0.867581 0.457733 0.427183 0.434405 -0.908379 0.448384 -0.874213 0.423737 0.448428 -0.900211 0.470266 0.429939 -0.859140 0.415801 0.448135 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 8.8805 0.5655 0.5704 0.5566 8.8847 0.5367 8.8676 0.5423 0.5728 0.5656 8.9084 0.5516 8.8742 0.5763 0.5516 8.9002 0.5297 0.5701 8.8591 0.5842 0.5519 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 -0.8805 0.4345 0.4296 0.4434 -0.8847 0.4633 -0.8676 0.4577 0.4272 0.4344 -0.9084 0.4484 -0.8742 0.4237 0.4484 -0.9002 0.4703 0.4299 -0.8591 0.4158 0.4481 1.6527 0.8293 0.8256 0.8286 1.6653 0.8111 1.6823 0.8104 0.7992 0.8038 1.6494 0.8229 1.6475 0.8026 0.8177 1.6581 0.8047 0.7982 1.6641 0.8070 0.8193 1.6527 0.8293 0.8256 0.8286 1.6653 0.8111 1.6823 0.8104 0.7992 0.8038 1.6494 0.8229 1.6475 0.8026 0.8177 1.6581 0.8047 0.7982 1.6641 0.8070 0.8193 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7201 0.7469 0.1458 0.1095 0.6826 0.6291 0.7969 0.1265 0.1790 0.6883 0.7770 0.1222 0.6860 0.2275 0.1376 0.8011 0.6832 0.1288 0.5743 0.7934 0.8077 0.6903 0 1 0 2 0 3 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007618877 -533.917264010601 -0.49527 -0.02678 -0.52205 -0.57913 -0.01654 -0.59568 -0.43274 0.14342 -0.28932 0.84325 2.14337 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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.9521,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4945,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7493,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4236;1.7324,-2.389,.7807;.3052,2.017,2.1467;.41,2.955,1.9795;-.5146,1.7604,1.6837; 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 396.1750807647 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 2.932e-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:.1686,1.2095,-1.6934;.05,.3014,-2.0151;-.6013,1.3734,-1.1339;1.4584,.9521,-.4281;-1.7915,1.1559,.5544;-1.7736,.1651,.5868;-1.6238,-1.4945,.5283;-.6804,-1.6871,.6908;-2.7032,1.4142,.6991;-1.7493,-1.7608,-.3878;1.9229,.6307,.3731;1.495,1.1181,1.1051;-.0239,-1.6266,-2.1346;.4004,-2.0162,-2.8998;.54,-1.8325,-1.365;1.1188,-1.7956,.3452;1.4936,-.8572,.4236;1.7324,-2.389,.7807;.3052,2.017,2.1467;.41,2.955,1.9795;-.5146,1.7604,1.6837; 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