Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9808,1.3614,-.2434;-1.0333,1.6969,-.2813;-2.5594,2.1143,-.3719;3.4845,-1.0938,.1064;-1.5904,-.6056,1.6396;-1.8915,.1801,1.1474;-1.396,-1.1225,-1.3984;-1.4123,-1.5572,-.539;-2.1549,-.6833,2.4089;-1.7914,-.2531,-1.2139;2.5807,-1.3975,.1998;2.1328,-1.1482,-.6303;1.1231,-.4637,-1.9585;1.3056,-.6777,-2.8748;.1955,-.763,-1.7843;1.1386,.3813,1.7919;.278,-.0443,1.9211;1.6966,-.2989,1.37;.5307,1.9727,-.2827;.8894,1.44,-1.0037;.8313,1.5026,.5359; 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 394.6447360928 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 3.080e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9808,1.3614,-.2434;-1.0333,1.6969,-.2813;-2.5594,2.1143,-.3719;3.4845,-1.0938,.1064;-1.5904,-.6056,1.6396;-1.8915,.1801,1.1474;-1.396,-1.1225,-1.3984;-1.4123,-1.5572,-.539;-2.1549,-.6833,2.4089;-1.7914,-.2531,-1.2139;2.5807,-1.3975,.1998;2.1328,-1.1482,-.6303;1.1231,-.4637,-1.9585;1.3056,-.6777,-2.8748;.1955,-.763,-1.7843;1.1386,.3813,1.7919;.278,-.0443,1.9211;1.6966,-.2989,1.37;.5307,1.9727,-.2827;.8894,1.44,-1.0037;.8313,1.5026,.5359; -533.96822942 394.64473609 -928.61296552 -1522.50359045 593.89062494 -1064.73252378 530.76429436 2.00603646 34.999930989212 34.999930989212 69.999861978425 -35.077254651139 -3.124771761165 -38.202026412304 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 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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 -530.4359 -530.3868 -530.3461 -530.3303 -529.9034 -529.7319 -529.3448 -30.7169 -30.4664 -30.2000 -30.1572 -29.8822 -29.6600 -29.1445 -16.7034 -16.4681 -16.2280 -15.9657 -15.8894 -15.5148 -15.2955 -13.4252 -12.8466 -12.6151 -12.1432 -11.8772 -11.7063 -11.0810 -10.3328 -10.3009 -10.1522 -10.1118 -9.7227 -9.6576 -9.1507 2.5624 3.4747 4.0922 4.3922 5.1518 5.5553 6.6354 7.3518 7.7393 8.1578 8.9583 9.1885 9.6303 10.0301 22.0649 22.9572 23.0113 23.4362 23.9218 24.2734 24.5237 24.7447 25.3237 25.4743 26.2268 26.5744 26.7224 27.2525 27.3863 27.8412 28.3651 28.8018 29.2746 29.8490 30.2612 30.6292 31.2703 31.5373 31.8000 32.5256 32.8417 33.4632 34.1601 34.7450 35.0656 35.8901 37.2268 38.3414 39.1196 45.8278 47.3257 48.0547 48.2017 48.3385 48.4227 48.4948 48.5850 48.6432 48.7670 48.7937 48.8623 48.9642 49.0799 49.1693 49.2960 49.4765 49.6132 49.7805 50.3651 51.7201 52.3590 53.1190 53.5532 53.8122 54.3178 54.5967 55.2516 66.2515 67.7729 68.3701 68.7380 69.5769 70.1091 70.4326 73.0638 73.4065 74.1213 74.7028 75.3018 75.5116 76.4517 686.3054 688.9331 691.4082 692.6681 694.6793 694.7014 696.5110 -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 -0.897531 0.465123 0.429464 0.415244 -0.870439 0.447585 -0.866204 0.440294 0.423791 0.451744 -0.860727 0.447151 -0.884864 0.426780 0.461783 -0.897772 0.433479 0.441791 -0.893215 0.432009 0.454515 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 0.5349 0.5705 0.5848 8.8704 0.5524 8.8662 0.5597 0.5762 0.5483 8.8607 0.5528 8.8849 0.5732 0.5382 8.8978 0.5665 0.5582 8.8932 0.5680 0.5455 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 0.4651 0.4295 0.4152 -0.8704 0.4476 -0.8662 0.4403 0.4238 0.4517 -0.8607 0.4472 -0.8849 0.4268 0.4618 -0.8978 0.4335 0.4418 -0.8932 0.4320 0.4545 1.6555 0.8099 0.7989 0.8072 1.6516 0.8171 1.6851 0.8026 0.8025 0.8134 1.6586 0.8202 1.6619 0.7996 0.8126 1.6455 0.8273 0.8277 1.6591 0.8211 0.8221 1.6555 0.8099 0.7989 0.8072 1.6516 0.8171 1.6851 0.8026 0.8025 0.8134 1.6586 0.8202 1.6619 0.7996 0.8126 1.6455 0.8273 0.8277 1.6591 0.8211 0.8221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5925 0.7941 0.1230 0.1090 0.2146 0.8084 0.6887 0.8011 0.7673 0.7034 0.1769 0.6902 0.1334 0.1277 0.7976 0.6330 0.7278 0.6949 0.1773 0.7499 0.6461 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007525046 -533.916561256599 -0.70007 -0.02263 -0.72270 0.13496 -0.08857 0.04639 -0.58762 -0.03595 -0.62357 0.95566 2.42910 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9799,1.3598,-.2428;-1.0329,1.6962,-.282;-2.5591,2.1127,-.3677;3.4849,-1.0922,.1081;-1.5849,-.6001,1.6424;-1.8931,.181,1.1477;-1.3978,-1.1246,-1.3998;-1.4148,-1.5562,-.5385;-2.1567,-.6862,2.4063;-1.7926,-.2537,-1.2196;2.5813,-1.3974,.2015;2.1337,-1.1496,-.6291;1.1227,-.4682,-1.956;1.3086,-.6754,-2.8731;.19,-.7573,-1.7916;1.1397,.3819,1.7916;.2795,-.0433,1.9244;1.6967,-.2996,1.3706;.53,1.9716,-.2834;.8885,1.4392,-1.005;.8329,1.5019,.5347; 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 394.6841056453 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 3.076e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9799,1.3598,-.2428;-1.0329,1.6962,-.282;-2.5591,2.1127,-.3677;3.4849,-1.0922,.1081;-1.5849,-.6001,1.6424;-1.8931,.181,1.1477;-1.3978,-1.1246,-1.3998;-1.4148,-1.5562,-.5385;-2.1567,-.6862,2.4063;-1.7926,-.2537,-1.2196;2.5813,-1.3974,.2015;2.1337,-1.1496,-.6291;1.1227,-.4682,-1.956;1.3086,-.6754,-2.8731;.19,-.7573,-1.7916;1.1397,.3819,1.7916;.2795,-.0433,1.9244;1.6967,-.2996,1.3706;.53,1.9716,-.2834;.8885,1.4392,-1.005;.8329,1.5019,.5347; -533.96824776 394.68410565 -928.65235340 -1522.59530086 593.94294746 -1064.73139329 530.76314554 2.00603867 34.999930656131 34.999930656131 69.999861312261 -35.077082992629 -3.124805230187 -38.201888222816 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4351 -530.3845 -530.3432 -530.3346 -529.8964 -529.7309 -529.3289 -30.7144 -30.4640 -30.1946 -30.1537 -29.8751 -29.6548 -29.1326 -16.6959 -16.4625 -16.2222 -15.9658 -15.8841 -15.5106 -15.2862 -13.4252 -12.8445 -12.6152 -12.1439 -11.8632 -11.7052 -11.0683 -10.3315 -10.2975 -10.1469 -10.1156 -9.7143 -9.6552 -9.1383 2.5655 3.4767 4.0927 4.3944 5.1445 5.5580 6.6413 7.3450 7.7402 8.1681 8.9699 9.1927 9.6450 10.0404 22.0425 22.9533 23.0193 23.4363 23.9249 24.2811 24.5250 24.7441 25.3115 25.4690 26.2214 26.5693 26.7215 27.2498 27.3867 27.8365 28.3681 28.8020 29.2753 29.8630 30.2706 30.6808 31.2732 31.5366 31.7945 32.5174 32.8170 33.4634 34.1711 34.7546 35.0786 35.8872 37.2012 38.3387 39.1192 45.8314 47.3298 48.0551 48.2082 48.3449 48.4166 48.4963 48.5837 48.6421 48.7674 48.7984 48.8642 48.9749 49.0897 49.1802 49.3051 49.4812 49.6254 49.7867 50.3651 51.7250 52.3684 53.1129 53.5487 53.8364 54.3052 54.5972 55.2524 66.2001 67.7780 68.3852 68.7439 69.6170 70.1357 70.4456 73.0232 73.4030 74.1129 74.7210 75.3106 75.5430 76.4857 686.3090 688.9266 691.4215 692.6653 694.6730 694.7239 696.5209 -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 -0.897527 0.465248 0.429258 0.415021 -0.870395 0.447712 -0.865973 0.440311 0.423527 0.451563 -0.860637 0.447521 -0.884942 0.426574 0.461906 -0.898257 0.434097 0.441776 -0.893186 0.431671 0.454732 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 0.5348 0.5707 0.5850 8.8704 0.5523 8.8660 0.5597 0.5765 0.5484 8.8606 0.5525 8.8849 0.5734 0.5381 8.8983 0.5659 0.5582 8.8932 0.5683 0.5453 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 0.4652 0.4293 0.4150 -0.8704 0.4477 -0.8660 0.4403 0.4235 0.4516 -0.8606 0.4475 -0.8849 0.4266 0.4619 -0.8983 0.4341 0.4418 -0.8932 0.4317 0.4547 1.6554 0.8097 0.7990 0.8074 1.6516 0.8170 1.6852 0.8027 0.8027 0.8134 1.6587 0.8198 1.6616 0.7997 0.8125 1.6452 0.8267 0.8277 1.6590 0.8213 0.8220 1.6554 0.8097 0.7990 0.8074 1.6516 0.8170 1.6852 0.8027 0.8027 0.8134 1.6587 0.8198 1.6616 0.7997 0.8125 1.6452 0.8267 0.8277 1.6590 0.8213 0.8220 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5922 0.7942 0.1233 0.1086 0.2147 0.8085 0.6883 0.8013 0.7672 0.7038 0.1769 0.6901 0.1335 0.1273 0.7977 0.6329 0.7273 0.6948 0.1775 0.7502 0.6458 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007523504 -533.916561605638 -0.71287 -0.02110 -0.73397 0.14297 -0.09141 0.05155 -0.60115 -0.03337 -0.63452 0.97159 2.46958 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.98,1.359,-.2433;-1.0328,1.6954,-.2805;-2.5589,2.1127,-.3648;3.4847,-1.0905,.1081;-1.5834,-.5998,1.6423;-1.8886,.1835,1.1489;-1.3991,-1.1241,-1.4032;-1.4152,-1.5554,-.5417;-2.1578,-.687,2.4042;-1.7944,-.2535,-1.2229;2.5815,-1.3972,.2019;2.1329,-1.1495,-.6283;1.1216,-.4653,-1.9557;1.3071,-.6759,-2.8721;.1921,-.762,-1.7867;1.1407,.3825,1.7918;.2798,-.0412,1.9253;1.6965,-.2998,1.3703;.5297,1.9703,-.2842;.8883,1.4366,-1.0049;.832,1.5014,.5346; 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 394.7099782136 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 0.004 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:-1.98,1.359,-.2433;-1.0328,1.6954,-.2805;-2.5589,2.1127,-.3648;3.4847,-1.0905,.1081;-1.5834,-.5998,1.6423;-1.8886,.1835,1.1489;-1.3991,-1.1241,-1.4032;-1.4152,-1.5554,-.5417;-2.1578,-.687,2.4042;-1.7944,-.2535,-1.2229;2.5815,-1.3972,.2019;2.1329,-1.1495,-.6283;1.1216,-.4653,-1.9557;1.3071,-.6759,-2.8721;.1921,-.762,-1.7867;1.1407,.3825,1.7918;.2798,-.0412,1.9253;1.6965,-.2998,1.3703;.5297,1.9703,-.2842;.8883,1.4366,-1.0049;.832,1.5014,.5346; -533.96828400 394.70997821 -928.67826221 -1522.64267588 593.96441366 -1064.73055850 530.76227450 2.00604039 34.999930827291 34.999930827291 69.999861654582 -35.076955660222 -3.124817791750 -38.201773451972 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 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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 -530.4366 -530.3834 -530.3435 -530.3373 -529.9026 -529.7280 -529.3327 -30.7155 -30.4652 -30.1941 -30.1556 -29.8797 -29.6538 -29.1339 -16.6962 -16.4667 -16.2215 -15.9656 -15.8874 -15.5086 -15.2888 -13.4275 -12.8442 -12.6160 -12.1446 -11.8705 -11.7036 -11.0720 -10.3307 -10.3014 -10.1478 -10.1145 -9.7186 -9.6533 -9.1409 2.5642 3.4757 4.0925 4.3915 5.1398 5.5641 6.6461 7.3454 7.7354 8.1592 8.9712 9.1955 9.6378 10.0421 22.0454 22.9577 23.0113 23.4315 23.9210 24.2804 24.5241 24.7432 25.3162 25.4668 26.2193 26.5684 26.7194 27.2604 27.3866 27.8368 28.3705 28.8110 29.2733 29.8690 30.2629 30.6588 31.2695 31.5390 31.7920 32.5171 32.8317 33.4584 34.1732 34.7550 35.0634 35.8919 37.2252 38.3286 39.1253 45.8309 47.3301 48.0533 48.2090 48.3417 48.4201 48.4923 48.5818 48.6445 48.7668 48.7960 48.8648 48.9712 49.0848 49.1798 49.3039 49.4794 49.6237 49.7860 50.3646 51.7294 52.3639 53.1109 53.5500 53.8232 54.3014 54.5989 55.2504 66.1870 67.7850 68.3727 68.7375 69.5961 70.1290 70.4471 73.0319 73.3918 74.1093 74.7273 75.3152 75.5177 76.4800 686.3056 688.9257 691.4138 692.6756 694.6726 694.7157 696.5285 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 -0.897556 0.465238 0.429236 0.415164 -0.870424 0.447591 -0.865785 0.440113 0.423503 0.451761 -0.860506 0.447254 -0.884807 0.426721 0.461791 -0.898244 0.434061 0.441774 -0.893451 0.432010 0.454556 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 8.8976 0.5348 0.5708 0.5848 8.8704 0.5524 8.8658 0.5599 0.5765 0.5482 8.8605 0.5527 8.8848 0.5733 0.5382 8.8982 0.5659 0.5582 8.8935 0.5680 0.5454 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 -0.8976 0.4652 0.4292 0.4152 -0.8704 0.4476 -0.8658 0.4401 0.4235 0.4518 -0.8605 0.4473 -0.8848 0.4267 0.4618 -0.8982 0.4341 0.4418 -0.8935 0.4320 0.4546 1.6554 0.8097 0.7991 0.8073 1.6515 0.8172 1.6855 0.8028 0.8028 0.8132 1.6589 0.8200 1.6620 0.7996 0.8126 1.6452 0.8268 0.8277 1.6589 0.8212 0.8221 1.6554 0.8097 0.7991 0.8073 1.6515 0.8172 1.6855 0.8028 0.8028 0.8132 1.6589 0.8200 1.6620 0.7996 0.8126 1.6452 0.8268 0.8277 1.6589 0.8212 0.8221 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5920 0.7943 0.1237 0.1084 0.2149 0.8084 0.6881 0.8014 0.7673 0.7039 0.1770 0.6903 0.1335 0.1274 0.7976 0.6329 0.7272 0.6948 0.1776 0.7496 0.6458 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007525972 -533.916574240368 -0.71278 -0.02024 -0.73302 0.13652 -0.09109 0.04543 -0.59038 -0.03709 -0.62747 0.96597 2.45531 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9809,1.3598,-.2415;-1.0327,1.6932,-.2862;-2.5585,2.1148,-.3616;3.4839,-1.0892,.1091;-1.5821,-.6014,1.6417;-1.885,.1822,1.147;-1.4008,-1.1233,-1.4048;-1.4153,-1.5546,-.5435;-2.1571,-.6867,2.4028;-1.7961,-.2532,-1.2231;2.5815,-1.3976,.2029;2.1321,-1.1495,-.6268;1.1211,-.4661,-1.9554;1.3068,-.6756,-2.8721;.1916,-.763,-1.7867;1.1415,.3836,1.7928;.2806,-.0405,1.9259;1.6977,-.2981,1.371;.5293,1.9695,-.2838;.8879,1.4356,-1.0042;.8313,1.5007,.5352; 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 394.6887903124 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 3.073e-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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9809,1.3598,-.2415;-1.0327,1.6932,-.2862;-2.5585,2.1148,-.3616;3.4839,-1.0892,.1091;-1.5821,-.6014,1.6417;-1.885,.1822,1.147;-1.4008,-1.1233,-1.4048;-1.4153,-1.5546,-.5435;-2.1571,-.6867,2.4028;-1.7961,-.2532,-1.2231;2.5815,-1.3976,.2029;2.1321,-1.1495,-.6268;1.1211,-.4661,-1.9554;1.3068,-.6756,-2.8721;.1916,-.763,-1.7867;1.1415,.3836,1.7928;.2806,-.0405,1.9259;1.6977,-.2981,1.371;.5293,1.9695,-.2838;.8879,1.4356,-1.0042;.8313,1.5007,.5352; -533.96827313 394.68879031 -928.65706344 -1522.59194648 593.93488304 -1064.73094852 530.76267539 2.00603961 34.999931375714 34.999931375714 69.999862751428 -35.077011722371 -3.124816431199 -38.201828153570 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 -530.4415 -530.3840 -530.3418 -530.3395 -529.9055 -529.7323 -529.3370 -30.7196 -30.4667 -30.1942 -30.1619 -29.8845 -29.6574 -29.1371 -16.6984 -16.4709 -16.2251 -15.9666 -15.8915 -15.5126 -15.2921 -13.4305 -12.8488 -12.6150 -12.1480 -11.8722 -11.7080 -11.0766 -10.3307 -10.3065 -10.1463 -10.1197 -9.7212 -9.6569 -9.1449 2.5615 3.4745 4.0936 4.3899 5.1391 5.5619 6.6438 7.3423 7.7393 8.1611 8.9681 9.1892 9.6335 10.0395 22.0530 22.9579 23.0083 23.4226 23.9203 24.2820 24.5246 24.7399 25.3156 25.4689 26.2210 26.5700 26.7187 27.2602 27.3835 27.8375 28.3687 28.8009 29.2690 29.8706 30.2610 30.6490 31.2689 31.5358 31.7909 32.5242 32.8330 33.4517 34.1853 34.7573 35.0631 35.8798 37.2205 38.3350 39.1335 45.8267 47.3239 48.0497 48.2058 48.3382 48.4185 48.4871 48.5780 48.6479 48.7634 48.7945 48.8613 48.9698 49.0821 49.1713 49.3027 49.4812 49.6220 49.7826 50.3605 51.7221 52.3595 53.1045 53.5464 53.8210 54.3131 54.5930 55.2526 66.1857 67.8032 68.3914 68.7444 69.5899 70.1205 70.4382 73.0440 73.3936 74.1111 74.7173 75.3001 75.5039 76.5039 686.3013 688.9288 691.4141 692.6893 694.6653 694.7148 696.5367 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 -0.897633 0.465098 0.429360 0.415198 -0.870664 0.447636 -0.865592 0.440130 0.423566 0.451630 -0.860401 0.447219 -0.884836 0.426818 0.461710 -0.898118 0.434099 0.441689 -0.893352 0.431916 0.454527 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 8.8976 0.5349 0.5706 0.5848 8.8707 0.5524 8.8656 0.5599 0.5764 0.5484 8.8604 0.5528 8.8848 0.5732 0.5383 8.8981 0.5659 0.5583 8.8934 0.5681 0.5455 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 -0.8976 0.4651 0.4294 0.4152 -0.8707 0.4476 -0.8656 0.4401 0.4236 0.4516 -0.8604 0.4472 -0.8848 0.4268 0.4617 -0.8981 0.4341 0.4417 -0.8934 0.4319 0.4545 1.6553 0.8098 0.7990 0.8073 1.6513 0.8172 1.6857 0.8028 0.8027 0.8133 1.6590 0.8201 1.6620 0.7996 0.8127 1.6454 0.8268 0.8278 1.6590 0.8212 0.8222 1.6553 0.8098 0.7990 0.8073 1.6513 0.8172 1.6857 0.8028 0.8027 0.8133 1.6590 0.8201 1.6620 0.7996 0.8127 1.6454 0.8268 0.8278 1.6590 0.8212 0.8222 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5919 0.7942 0.1239 0.1083 0.2152 0.8084 0.6878 0.8013 0.7673 0.7042 0.1770 0.6904 0.1336 0.1273 0.7975 0.6330 0.7271 0.6948 0.1778 0.7496 0.6457 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007526566 -533.916573756465 -0.70891 -0.02004 -0.72896 0.13876 -0.09144 0.04732 -0.59672 -0.03638 -0.63310 0.96666 2.45705 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5346; 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 394.7140871836 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 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5346; -533.96829513 394.71408718 -928.68238232 -1522.64275815 593.96037584 -1064.73141781 530.76312268 2.00603880 34.999930510820 34.999930510820 69.999861021639 -35.077079464564 -3.124839051701 -38.201918516266 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 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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 0.0000 -530.4419 -530.3838 -530.3411 -530.3405 -529.9053 -529.7307 -529.3375 -30.7199 -30.4670 -30.1945 -30.1625 -29.8852 -29.6566 -29.1371 -16.6996 -16.4698 -16.2238 -15.9666 -15.8923 -15.5117 -15.2931 -13.4319 -12.8485 -12.6166 -12.1489 -11.8717 -11.7079 -11.0763 -10.3307 -10.3059 -10.1478 -10.1198 -9.7211 -9.6559 -9.1449 2.5622 3.4750 4.0940 4.3903 5.1410 5.5640 6.6457 7.3434 7.7398 8.1619 8.9674 9.1909 9.6322 10.0421 22.0524 22.9608 23.0054 23.4243 23.9201 24.2839 24.5234 24.7379 25.3138 25.4711 26.2214 26.5729 26.7215 27.2632 27.3843 27.8346 28.3651 28.8036 29.2716 29.8724 30.2623 30.6534 31.2696 31.5353 31.7913 32.5302 32.8280 33.4512 34.1858 34.7631 35.0629 35.8794 37.2299 38.3255 39.1341 45.8275 47.3265 48.0471 48.2080 48.3385 48.4183 48.4851 48.5771 48.6475 48.7632 48.7934 48.8622 48.9687 49.0802 49.1752 49.3012 49.4790 49.6208 49.7855 50.3623 51.7270 52.3583 53.1048 53.5473 53.8215 54.3137 54.5916 55.2519 66.1844 67.8083 68.3975 68.7441 69.5905 70.1178 70.4431 73.0440 73.4018 74.1095 74.7202 75.3183 75.5075 76.4895 686.3038 688.9282 691.4157 692.6950 694.6624 694.7148 696.5388 -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 -0.897694 0.465168 0.429338 0.415183 -0.870699 0.447469 -0.865588 0.440112 0.423567 0.451725 -0.860360 0.447276 -0.884826 0.426817 0.461797 -0.898124 0.434134 0.441717 -0.893494 0.431964 0.454518 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 0.5348 0.5707 0.5848 8.8707 0.5525 8.8656 0.5599 0.5764 0.5483 8.8604 0.5527 8.8848 0.5732 0.5382 8.8981 0.5659 0.5583 8.8935 0.5680 0.5455 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 0.4652 0.4293 0.4152 -0.8707 0.4475 -0.8656 0.4401 0.4236 0.4517 -0.8604 0.4473 -0.8848 0.4268 0.4618 -0.8981 0.4341 0.4417 -0.8935 0.4320 0.4545 1.6553 0.8097 0.7990 0.8073 1.6512 0.8175 1.6858 0.8028 0.8027 0.8132 1.6591 0.8200 1.6621 0.7996 0.8126 1.6454 0.8267 0.8278 1.6589 0.8213 0.8222 1.6553 0.8097 0.7990 0.8073 1.6512 0.8175 1.6858 0.8028 0.8027 0.8132 1.6591 0.8200 1.6621 0.7996 0.8126 1.6454 0.8267 0.8278 1.6589 0.8213 0.8222 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5917 0.7942 0.1243 0.1080 0.2152 0.8084 0.6877 0.8013 0.7673 0.7043 0.1769 0.6905 0.1336 0.1271 0.7975 0.6330 0.7271 0.6948 0.1779 0.7494 0.6456 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007527235 -533.916577286910 -0.71084 -0.01904 -0.72988 0.14174 -0.09263 0.04912 -0.59018 -0.03807 -0.62825 0.96428 2.45100 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5346; 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 394.7140871836 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 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5346; -533.96829774 394.71408718 -928.68238492 -1522.64289061 593.96050569 -1064.73158688 530.76328914 2.00603849 34.999930510975 34.999930510975 69.999861021950 -35.077084282949 -3.124839234307 -38.201923517256 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 -530.4418 -530.3830 -530.3419 -530.3412 -529.9055 -529.7312 -529.3376 -30.7199 -30.4670 -30.1946 -30.1627 -29.8852 -29.6567 -29.1371 -16.6996 -16.4698 -16.2239 -15.9667 -15.8923 -15.5118 -15.2931 -13.4319 -12.8485 -12.6166 -12.1490 -11.8717 -11.7079 -11.0764 -10.3306 -10.3058 -10.1480 -10.1200 -9.7212 -9.6560 -9.1450 2.5622 3.4750 4.0940 4.3903 5.1409 5.5640 6.6457 7.3434 7.7398 8.1619 8.9674 9.1909 9.6323 10.0421 22.0524 22.9608 23.0054 23.4243 23.9201 24.2839 24.5234 24.7378 25.3138 25.4710 26.2213 26.5728 26.7214 27.2632 27.3843 27.8346 28.3651 28.8036 29.2716 29.8723 30.2623 30.6534 31.2695 31.5352 31.7913 32.5302 32.8279 33.4512 34.1858 34.7630 35.0628 35.8795 37.2299 38.3254 39.1341 45.8275 47.3264 48.0470 48.2080 48.3385 48.4183 48.4851 48.5771 48.6476 48.7632 48.7933 48.8622 48.9686 49.0802 49.1751 49.3011 49.4789 49.6208 49.7854 50.3622 51.7269 52.3583 53.1048 53.5474 53.8215 54.3136 54.5915 55.2519 66.1843 67.8082 68.3974 68.7440 69.5906 70.1178 70.4433 73.0439 73.4017 74.1095 74.7202 75.3182 75.5076 76.4896 686.3037 688.9279 691.4155 692.6946 694.6622 694.7149 696.5387 -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 -0.897682 0.465166 0.429333 0.415183 -0.870706 0.447470 -0.865602 0.440118 0.423571 0.451729 -0.860364 0.447278 -0.884824 0.426817 0.461798 -0.898125 0.434135 0.441719 -0.893502 0.431970 0.454518 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 0.5348 0.5707 0.5848 8.8707 0.5525 8.8656 0.5599 0.5764 0.5483 8.8604 0.5527 8.8848 0.5732 0.5382 8.8981 0.5659 0.5583 8.8935 0.5680 0.5455 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 0.4652 0.4293 0.4152 -0.8707 0.4475 -0.8656 0.4401 0.4236 0.4517 -0.8604 0.4473 -0.8848 0.4268 0.4618 -0.8981 0.4341 0.4417 -0.8935 0.4320 0.4545 1.6553 0.8097 0.7990 0.8073 1.6512 0.8175 1.6857 0.8028 0.8027 0.8131 1.6591 0.8200 1.6621 0.7996 0.8126 1.6454 0.8267 0.8278 1.6589 0.8213 0.8222 1.6553 0.8097 0.7990 0.8073 1.6512 0.8175 1.6857 0.8028 0.8027 0.8131 1.6591 0.8200 1.6621 0.7996 0.8126 1.6454 0.8267 0.8278 1.6589 0.8213 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5918 0.7942 0.1243 0.1080 0.2152 0.8084 0.6876 0.8013 0.7673 0.7043 0.1769 0.6905 0.1336 0.1271 0.7975 0.6330 0.7271 0.6948 0.1779 0.7494 0.6456 0 1 0 2 0 5 0 9 1 18 3 10 4 5 4 8 6 7 6 9 6 14 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007527235 -533.916579891016 -0.71084 -0.01903 -0.72987 0.14174 -0.09266 0.04909 -0.59018 -0.03812 -0.62831 0.96431 2.45107