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:-.2062,-1.8948,.1173;-1.0729,-1.4136,.0316;-.4077,-2.7838,.4117;1.4258,.624,-1.2307;.9328,-1.108,-2.6789;-2.0291,.4229,.2846;-1.1476,1.7347,.8101;-.5204,1.9785,.1178;.9123,.2016,1.9401;1.435,.6238,1.2474;-.5648,1.3038,1.4648;.6284,-.6304,1.5385;1.4092,-.993,-1.8552;.8805,-1.4569,-1.1726;1.3884,1.477,-.7474;2.1456,1.9842,-1.0422;-2.3803,-.4475,-.0413;-2.7719,-.2709,-.8981; 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 298.6039592192 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 3.095e-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:-.2062,-1.8948,.1173;-1.0729,-1.4136,.0316;-.4077,-2.7838,.4117;1.4258,.624,-1.2307;.9328,-1.108,-2.6789;-2.0291,.4229,.2846;-1.1476,1.7347,.8101;-.5204,1.9785,.1178;.9123,.2016,1.9401;1.435,.6238,1.2474;-.5648,1.3038,1.4648;.6284,-.6304,1.5385;1.4092,-.993,-1.8552;.8805,-1.4569,-1.1726;1.3884,1.477,-.7474;2.1456,1.9842,-1.0422;-2.3803,-.4475,-.0413;-2.7719,-.2709,-.8981; -457.67801665 298.60395922 -756.28197586 -1225.57965017 469.29767430 -912.63459062 454.95657397 2.00598176 29.999941404512 29.999941404512 59.999882809024 -30.066570340223 -2.675984335230 -32.742554675453 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 -530.5710 -530.3316 -530.1874 -530.0722 -529.8332 -529.6530 -30.7543 -30.3902 -30.1798 -29.9234 -29.7714 -29.4806 -16.7174 -16.4324 -16.0952 -16.0450 -15.4599 -15.4128 -13.4033 -12.9614 -12.1558 -12.0518 -11.8770 -11.2522 -10.4093 -10.1645 -10.1206 -9.9722 -9.6876 -9.3602 2.5924 3.7694 4.0259 4.2848 5.3595 6.0826 7.4201 7.6561 8.2874 8.8039 9.1416 9.8123 22.4027 22.5726 23.0336 23.6481 24.0543 24.4482 24.9352 25.2280 25.7375 26.2351 26.6772 27.2649 27.5172 27.8025 27.9748 28.3838 29.2019 29.2556 31.1670 31.3327 31.8757 32.2682 32.5359 32.9213 33.6790 34.2184 35.3165 35.6487 37.5587 38.3507 46.1442 47.5099 48.1341 48.1751 48.3055 48.4803 48.5067 48.6201 48.6525 48.9377 48.9627 49.0939 49.2553 49.3126 49.3876 49.6970 50.2640 50.3873 52.2342 52.6798 53.3340 53.6863 54.4566 54.8244 65.6467 67.4763 68.4551 69.2991 69.6508 69.8985 73.0899 73.6875 74.0153 74.8017 75.2153 76.5406 686.6464 689.0960 691.7655 693.4913 694.3459 695.7644 -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 -0.888755 0.465319 0.430515 0.450204 0.416440 0.462035 -0.875213 0.436337 -0.862275 0.424057 0.445421 0.428237 -0.865730 0.460146 -0.887347 0.419211 -0.876480 0.417877 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 8.8888 0.5347 0.5695 0.5498 0.5836 0.5380 8.8752 0.5637 8.8623 0.5759 0.5546 0.5718 8.8657 0.5399 8.8873 0.5808 8.8765 0.5821 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 -0.8888 0.4653 0.4305 0.4502 0.4164 0.4620 -0.8752 0.4363 -0.8623 0.4241 0.4454 0.4282 -0.8657 0.4601 -0.8873 0.4192 -0.8765 0.4179 1.6645 0.8100 0.7968 0.8225 0.8069 0.8130 1.6781 0.8156 1.6649 0.8282 0.8223 0.8277 1.6622 0.8089 1.6323 0.8056 1.6549 0.8061 1.6645 0.8100 0.7968 0.8225 0.8069 0.8130 1.6781 0.8156 1.6649 0.8282 0.8223 0.8277 1.6622 0.8089 1.6323 0.8056 1.6549 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6157 0.7938 0.1364 0.1889 0.1549 0.6659 0.8066 0.1843 0.6289 0.7529 0.6984 0.7564 0.1283 0.7465 0.6713 0.8047 0.8046 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 10 8 11 12 13 14 15 16 17 -0.005925355 -457.636491402200 0.10801 -0.10651 0.00151 -0.73432 0.01374 -0.72058 -1.97560 0.24006 -1.73554 1.87919 4.77651 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0227;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; 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 298.5385927551 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 3.109e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0227;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; -457.67799473 298.53859276 -756.21658749 -1225.44732932 469.23074184 -912.63510226 454.95710753 2.00598054 29.999936831758 29.999936831758 59.999873663516 -30.066635522273 -2.675957400555 -32.742592922828 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 -530.5636 -530.3388 -530.1885 -530.0728 -529.8377 -529.6474 -30.7471 -30.3983 -30.1781 -29.9269 -29.7733 -29.4817 -16.7143 -16.4336 -16.0992 -16.0542 -15.4517 -15.4144 -13.3963 -12.9653 -12.1616 -12.0457 -11.8763 -11.2546 -10.4011 -10.1726 -10.1219 -9.9757 -9.6903 -9.3578 2.5917 3.7680 4.0252 4.2879 5.3615 6.0836 7.4262 7.6472 8.2826 8.7970 9.1401 9.8049 22.4179 22.5707 23.0343 23.6457 24.0497 24.4487 24.9317 25.2267 25.7287 26.2436 26.6793 27.2698 27.5220 27.7975 27.9776 28.4002 29.1891 29.2503 31.1508 31.3074 31.8748 32.2807 32.5349 32.9174 33.6792 34.2008 35.3178 35.6530 37.5773 38.3528 46.1425 47.5098 48.1433 48.1779 48.2954 48.4825 48.5025 48.6173 48.6510 48.9327 48.9617 49.0915 49.2604 49.3102 49.3874 49.6983 50.2695 50.3877 52.2319 52.6802 53.3386 53.6742 54.4586 54.8282 65.6415 67.4703 68.4469 69.3084 69.6501 69.8717 73.0940 73.6801 74.0042 74.7782 75.2144 76.5201 686.6450 689.0884 691.7595 693.4840 694.3384 695.7582 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 -0.888811 0.464990 0.430498 0.450340 0.416533 0.462012 -0.875066 0.436437 -0.862288 0.423818 0.445492 0.428082 -0.865501 0.459892 -0.887294 0.419423 -0.876374 0.417815 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 8.8888 0.5350 0.5695 0.5497 0.5835 0.5380 8.8751 0.5636 8.8623 0.5762 0.5545 0.5719 8.8655 0.5401 8.8873 0.5806 8.8764 0.5822 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 -0.8888 0.4650 0.4305 0.4503 0.4165 0.4620 -0.8751 0.4364 -0.8623 0.4238 0.4455 0.4281 -0.8655 0.4599 -0.8873 0.4194 -0.8764 0.4178 1.6640 0.8103 0.7968 0.8223 0.8067 0.8130 1.6784 0.8156 1.6646 0.8286 0.8221 0.8277 1.6626 0.8092 1.6327 0.8054 1.6551 0.8061 1.6640 0.8103 0.7968 0.8223 0.8067 0.8130 1.6784 0.8156 1.6646 0.8286 0.8221 0.8277 1.6626 0.8092 1.6327 0.8054 1.6551 0.8061 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6158 0.7938 0.1364 0.1891 0.1549 0.6657 0.8066 0.1844 0.6288 0.7527 0.6989 0.7561 0.1278 0.7471 0.6716 0.8045 0.8046 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 10 8 11 12 13 14 15 16 17 -0.005923244 -457.636493373472 0.10353 -0.10550 -0.00197 -0.73913 0.01731 -0.72182 -1.97980 0.23922 -1.74058 1.88432 4.78955 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0227;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; 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 298.5385927551 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 3.109e-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 0.011 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0227;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; 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