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:-1.2816,2.6394,-.616;-1.1685,3.5105,-.2363;-.3922,2.3407,-.8704;2.5451,-2.4442,.5893;1.2501,1.4822,-.8819;2.0946,1.8349,-1.1639;-2.004,-1.4931,-.6011;-1.9809,-.7535,.0517;1.3677,1.154,.0369;-2.2143,-2.2777,-.0892;1.6598,-2.1222,.7625;1.2349,-1.9871,-.1327;.5173,-1.5025,-1.4984;-.445,-1.5425,-1.2789;.7108,-.5647,-1.6091;1.2934,.3224,1.54;1.4858,-.6398,1.3473;1.704,.5329,2.3871;-1.7068,.5294,1.1465;-1.7099,1.32,.5736;-.7919,.4458,1.4447; 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 388.9868006016 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 2.964e-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:-1.2816,2.6394,-.616;-1.1685,3.5105,-.2363;-.3922,2.3407,-.8704;2.5451,-2.4442,.5893;1.2501,1.4822,-.8819;2.0946,1.8349,-1.1639;-2.004,-1.4931,-.6011;-1.9809,-.7535,.0517;1.3677,1.154,.0369;-2.2143,-2.2777,-.0892;1.6598,-2.1222,.7625;1.2349,-1.9871,-.1327;.5173,-1.5025,-1.4984;-.445,-1.5425,-1.2789;.7108,-.5647,-1.6091;1.2934,.3224,1.54;1.4858,-.6398,1.3473;1.704,.5329,2.3871;-1.7068,.5294,1.1465;-1.7099,1.32,.5736;-.7919,.4458,1.4447; -533.96195665 388.98680060 -922.94875725 -1511.30178052 588.35302327 -1064.73570223 530.77374558 2.00600672 35.000049869306 35.000049869306 70.000099738613 -35.079534604085 -3.124584883190 -38.204119487275 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6468 -530.6366 -530.0975 -530.0407 -529.6194 -529.5506 -529.5095 -30.8341 -30.4677 -30.1043 -30.0516 -29.7778 -29.4241 -29.1743 -16.9325 -16.5861 -16.0643 -15.9532 -15.5547 -15.4975 -15.3751 -13.4792 -12.7210 -12.5569 -12.1176 -11.7954 -11.6230 -11.0129 -10.5179 -10.4327 -10.0045 -9.7756 -9.5891 -9.4045 -9.2298 2.4477 3.6368 4.1037 4.2114 4.4686 5.8490 6.0919 7.6715 7.9388 8.7090 8.9701 9.3239 9.7249 10.3479 22.3357 22.5810 23.0507 23.5885 23.8145 24.3342 24.3834 24.9397 25.5260 25.7762 25.9731 26.3300 26.5277 27.0441 27.6908 27.9235 28.1790 28.5514 29.0647 29.2847 29.8527 30.7489 31.2580 31.8800 32.3049 32.5354 32.7376 33.2028 33.8833 34.1194 35.1661 35.9813 37.0159 38.0520 38.4941 46.8109 47.2711 48.0864 48.1789 48.2655 48.4260 48.5839 48.6230 48.6964 48.8370 48.8943 48.9744 49.1489 49.2386 49.2797 49.3472 49.4969 49.7594 49.9133 50.1840 51.5160 52.3532 52.9376 53.4360 53.8050 54.3192 54.5549 54.7878 67.4744 68.4136 68.6761 69.3892 69.6681 69.9169 70.3783 73.2784 74.1229 74.6826 75.2454 75.3994 76.1093 76.8862 686.9263 688.7960 691.9119 692.5994 694.6748 695.5941 696.5821 -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 -0.853763 0.414272 0.449366 0.417920 -0.875594 0.424811 -0.872543 0.454978 0.458879 0.415628 -0.880367 0.461105 -0.894220 0.461553 0.426487 -0.889355 0.468279 0.427872 -0.890139 0.448620 0.426213 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 8.8538 0.5857 0.5506 0.5821 8.8756 0.5752 8.8725 0.5450 0.5411 0.5844 8.8804 0.5389 8.8942 0.5384 0.5735 8.8894 0.5317 0.5721 8.8901 0.5514 0.5738 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 -0.8538 0.4143 0.4494 0.4179 -0.8756 0.4248 -0.8725 0.4550 0.4589 0.4156 -0.8804 0.4611 -0.8942 0.4616 0.4265 -0.8894 0.4683 0.4279 -0.8901 0.4486 0.4262 1.6670 0.8084 0.8149 0.8062 1.6615 0.8013 1.6553 0.8192 0.8110 0.8072 1.6505 0.8141 1.6532 0.8132 0.8238 1.6596 0.8058 0.7995 1.6496 0.8201 0.8292 1.6670 0.8084 0.8149 0.8062 1.6615 0.8013 1.6553 0.8192 0.8110 0.8072 1.6505 0.8141 1.6532 0.8132 0.8238 1.6596 0.8058 0.7995 1.6496 0.8201 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8083 0.7017 0.1296 0.1112 0.8046 0.7992 0.6576 0.6504 0.8072 0.1650 0.1681 0.1459 0.6131 0.1987 0.2004 0.6489 0.7590 0.6036 0.7955 0.6921 0.7469 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007210194 -533.912822697047 2.48398 -0.26049 2.22348 1.01379 -0.06762 0.94617 1.12136 -0.15771 0.96364 2.60148 6.61244 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:-1.2801,2.6396,-.6191;-1.1647,3.5077,-.2315;-.3905,2.3401,-.8724;2.5449,-2.4447,.5918;1.2456,1.4768,-.882;2.088,1.8337,-1.1663;-2.006,-1.4922,-.6031;-1.9792,-.7551,.0526;1.3665,1.1507,.0363;-2.2162,-2.2773,-.095;1.6594,-2.1208,.7631;1.2368,-1.9868,-.1334;.5179,-1.5007,-1.4985;-.4446,-1.5438,-1.2795;.7087,-.5618,-1.6074;1.2907,.3239,1.5451;1.4914,-.6357,1.3477;1.7022,.5363,2.3847;-1.7052,.5278,1.1432;-1.7047,1.3238,.5785;-.7924,.4433,1.4468; 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 389.1233923222 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 2.973e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2801,2.6396,-.6191;-1.1647,3.5077,-.2315;-.3905,2.3401,-.8724;2.5449,-2.4447,.5918;1.2456,1.4768,-.882;2.088,1.8337,-1.1663;-2.006,-1.4922,-.6031;-1.9792,-.7551,.0526;1.3665,1.1507,.0363;-2.2162,-2.2773,-.095;1.6594,-2.1208,.7631;1.2368,-1.9868,-.1334;.5179,-1.5007,-1.4985;-.4446,-1.5438,-1.2795;.7087,-.5618,-1.6074;1.2907,.3239,1.5451;1.4914,-.6357,1.3477;1.7022,.5363,2.3847;-1.7052,.5278,1.1432;-1.7047,1.3238,.5785;-.7924,.4433,1.4468; -533.96206124 389.12339232 -923.08545356 -1511.57086715 588.48541359 -1064.74910558 530.78704435 2.00598172 35.000048906335 35.000048906335 70.000097812670 -35.081191698404 -3.124739235021 -38.205930933424 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 -530.6542 -530.6435 -530.0967 -530.0357 -529.6141 -529.5348 -529.5095 -30.8584 -30.4859 -30.1010 -30.0570 -29.7757 -29.4227 -29.1724 -16.9642 -16.5975 -16.0559 -15.9562 -15.5495 -15.4907 -15.3787 -13.4805 -12.7172 -12.5726 -12.1116 -11.7944 -11.6301 -11.0073 -10.5263 -10.4452 -10.0083 -9.7717 -9.5810 -9.4021 -9.2250 2.4578 3.6450 4.1204 4.2126 4.4772 5.8634 6.1064 7.6680 7.9447 8.7150 8.9729 9.3139 9.7249 10.3476 22.3393 22.5967 23.0678 23.5816 23.8043 24.3291 24.3913 24.9373 25.5297 25.7961 26.0038 26.3280 26.5362 27.0622 27.6920 27.9541 28.2032 28.5582 29.0647 29.2938 29.8685 30.7581 31.2624 31.8672 32.3099 32.5126 32.7363 33.1985 33.8888 34.1220 35.1747 35.9804 36.9973 38.0605 38.4975 46.8071 47.2718 48.0713 48.1624 48.2574 48.4087 48.5720 48.6184 48.6986 48.8384 48.8953 48.9784 49.1587 49.2433 49.2856 49.3482 49.4998 49.7676 49.9141 50.1898 51.5125 52.3522 52.9285 53.4406 53.7987 54.3280 54.5649 54.7976 67.4896 68.4240 68.6635 69.4656 69.7202 69.9641 70.4707 73.2634 74.1275 74.6629 75.1895 75.4160 76.1269 76.8645 686.9184 688.8112 691.9108 692.6068 694.6685 695.6140 696.5751 -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 -0.853125 0.413690 0.449276 0.417672 -0.875050 0.424937 -0.872741 0.455287 0.458804 0.415496 -0.880025 0.460993 -0.894520 0.461347 0.426761 -0.889773 0.467926 0.428407 -0.890172 0.448203 0.426607 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 8.8531 0.5863 0.5507 0.5823 8.8751 0.5751 8.8727 0.5447 0.5412 0.5845 8.8800 0.5390 8.8945 0.5387 0.5732 8.8898 0.5321 0.5716 8.8902 0.5518 0.5734 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 -0.8531 0.4137 0.4493 0.4177 -0.8751 0.4249 -0.8727 0.4553 0.4588 0.4155 -0.8800 0.4610 -0.8945 0.4613 0.4268 -0.8898 0.4679 0.4284 -0.8902 0.4482 0.4266 1.6676 0.8088 0.8150 0.8063 1.6626 0.8012 1.6551 0.8189 0.8112 0.8072 1.6509 0.8142 1.6530 0.8134 0.8237 1.6592 0.8063 0.7989 1.6495 0.8206 0.8288 1.6676 0.8088 0.8150 0.8063 1.6626 0.8012 1.6551 0.8189 0.8112 0.8072 1.6509 0.8142 1.6530 0.8134 0.8237 1.6592 0.8063 0.7989 1.6495 0.8206 0.8288 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8088 0.7015 0.1300 0.1115 0.8049 0.7991 0.6578 0.6502 0.8073 0.1650 0.1679 0.1457 0.6133 0.1988 0.2004 0.6492 0.7584 0.6041 0.7950 0.6924 0.7467 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007214566 -533.912886399629 2.49820 -0.26047 2.23773 1.01690 -0.06623 0.95067 1.12827 -0.15698 0.97130 2.61813 6.65476 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:-1.2784,2.6413,-.6176;-1.1567,3.507,-.2258;-.3908,2.3375,-.8732;2.5472,-2.4418,.5915;1.2416,1.4722,-.8846;2.0823,1.8321,-1.1702;-2.007,-1.4915,-.6046;-1.9792,-.7539,.0507;1.3634,1.1506,.0346;-2.219,-2.2763,-.0978;1.6615,-2.1186,.7637;1.2375,-1.9855,-.1324;.5185,-1.5,-1.4983;-.4444,-1.5433,-1.2805;.7084,-.5606,-1.6065;1.2947,.3267,1.5471;1.4819,-.6363,1.3552;1.704,.5396,2.385;-1.7037,.5257,1.1435;-1.7023,1.3187,.5751;-.7909,.4413,1.4468; 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 389.1681243819 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 2.974e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2784,2.6413,-.6176;-1.1567,3.507,-.2258;-.3908,2.3375,-.8732;2.5472,-2.4418,.5915;1.2416,1.4722,-.8846;2.0823,1.8321,-1.1702;-2.007,-1.4915,-.6046;-1.9792,-.7539,.0507;1.3634,1.1506,.0346;-2.219,-2.2763,-.0978;1.6615,-2.1186,.7637;1.2375,-1.9855,-.1324;.5185,-1.5,-1.4983;-.4444,-1.5433,-1.2805;.7084,-.5606,-1.6065;1.2947,.3267,1.5471;1.4819,-.6363,1.3552;1.704,.5396,2.385;-1.7037,.5257,1.1435;-1.7023,1.3187,.5751;-.7909,.4413,1.4468; -533.96208598 389.16812438 -923.13021036 -1511.64887828 588.51866792 -1064.75199727 530.78991129 2.00597633 35.000050867860 35.000050867860 70.000101735719 -35.081768951823 -3.124788235357 -38.206557187180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6644 -530.6307 -530.0923 -530.0399 -529.6127 -529.5332 -529.5211 -30.8675 -30.4946 -30.1007 -30.0579 -29.7793 -29.4276 -29.1765 -16.9809 -16.6109 -16.0559 -15.9543 -15.5560 -15.4942 -15.3841 -13.4844 -12.7189 -12.5753 -12.1152 -11.7889 -11.6388 -11.0108 -10.5351 -10.4511 -9.9991 -9.7747 -9.5805 -9.4090 -9.2274 2.4587 3.6476 4.1253 4.2138 4.4783 5.8702 6.1019 7.6678 7.9457 8.7152 8.9676 9.3163 9.7227 10.3423 22.3538 22.6024 23.0666 23.5762 23.7984 24.3271 24.3930 24.9358 25.5372 25.7925 26.0079 26.3290 26.5383 27.0449 27.6956 27.9504 28.2139 28.5514 29.0611 29.3019 29.8720 30.7615 31.2689 31.8562 32.3057 32.5425 32.7362 33.1923 33.8868 34.1305 35.1634 35.9735 37.0202 38.0666 38.4983 46.7992 47.2697 48.0689 48.1524 48.2466 48.4107 48.5632 48.6146 48.6936 48.8405 48.8930 48.9790 49.1604 49.2434 49.2867 49.3385 49.4969 49.7650 49.9117 50.1920 51.5204 52.3526 52.9387 53.4405 53.8095 54.3177 54.5714 54.7977 67.4883 68.4127 68.6596 69.4856 69.7186 69.9682 70.5231 73.2542 74.1275 74.6636 75.2046 75.4134 76.1201 76.8465 686.9236 688.8116 691.9093 692.6120 694.6603 695.6085 696.5580 -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 -0.853210 0.413628 0.449226 0.417836 -0.874854 0.425221 -0.872967 0.455128 0.459080 0.415640 -0.880656 0.460977 -0.894674 0.461130 0.426913 -0.890262 0.468423 0.428733 -0.889823 0.448203 0.426307 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 8.8532 0.5864 0.5508 0.5822 8.8749 0.5748 8.8730 0.5449 0.5409 0.5844 8.8807 0.5390 8.8947 0.5389 0.5731 8.8903 0.5316 0.5713 8.8898 0.5518 0.5737 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 -0.8532 0.4136 0.4492 0.4178 -0.8749 0.4252 -0.8730 0.4551 0.4591 0.4156 -0.8807 0.4610 -0.8947 0.4611 0.4269 -0.8903 0.4684 0.4287 -0.8898 0.4482 0.4263 1.6675 0.8089 0.8150 0.8063 1.6635 0.8010 1.6548 0.8190 0.8110 0.8071 1.6499 0.8142 1.6529 0.8136 0.8237 1.6589 0.8059 0.7987 1.6498 0.8206 0.8291 1.6675 0.8089 0.8150 0.8063 1.6635 0.8010 1.6548 0.8190 0.8110 0.8071 1.6499 0.8142 1.6529 0.8136 0.8237 1.6589 0.8059 0.7987 1.6498 0.8206 0.8291 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8089 0.7012 0.1301 0.1119 0.8047 0.7989 0.6580 0.6502 0.8071 0.1648 0.1681 0.1453 0.6134 0.1977 0.2002 0.6496 0.7579 0.6046 0.7947 0.6923 0.7470 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007218794 -533.912896357575 2.48647 -0.25533 2.23114 1.01357 -0.06318 0.95039 1.12669 -0.15540 0.97129 2.61240 6.64020 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:-1.2775,2.6424,-.616;-1.1516,3.5062,-.2212;-.3913,2.3359,-.8736;2.5466,-2.4419,.5928;1.2389,1.4706,-.8853;2.0791,1.8303,-1.1725;-2.0076,-1.4909,-.6061;-1.9793,-.7539,.05;1.3619,1.1489,.0336;-2.2216,-2.2763,-.1009;1.6612,-2.1178,.7649;1.2377,-1.9842,-.1314;.5187,-1.5003,-1.4981;-.4443,-1.543,-1.2815;.7089,-.5609,-1.6063;1.292,.3269,1.5491;1.4885,-.6332,1.3541;1.7032,.5435,2.3858;-1.7028,.5243,1.1432;-1.7021,1.3167,.574;-.79,.4413,1.4471; 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 389.2196303642 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 2.978e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-1.2775,2.6424,-.616;-1.1516,3.5062,-.2212;-.3913,2.3359,-.8736;2.5466,-2.4419,.5928;1.2389,1.4706,-.8853;2.0791,1.8303,-1.1725;-2.0076,-1.4909,-.6061;-1.9793,-.7539,.05;1.3619,1.1489,.0336;-2.2216,-2.2763,-.1009;1.6612,-2.1178,.7649;1.2377,-1.9842,-.1314;.5187,-1.5003,-1.4981;-.4443,-1.543,-1.2815;.7089,-.5609,-1.6063;1.292,.3269,1.5491;1.4885,-.6332,1.3541;1.7032,.5435,2.3858;-1.7028,.5243,1.1432;-1.7021,1.3167,.574;-.79,.4413,1.4471; -533.96214123 389.21963036 -923.18177159 -1511.75256830 588.57079671 -1064.75193406 530.78979284 2.00597666 35.000051102969 35.000051102969 70.000102205938 -35.081701569902 -3.124802725369 -38.206504295271 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6729 -530.6360 -530.0950 -530.0365 -529.6123 -529.5293 -529.5160 -30.8718 -30.4998 -30.0988 -30.0580 -29.7758 -29.4260 -29.1727 -16.9863 -16.6146 -16.0539 -15.9559 -15.5553 -15.4934 -15.3789 -13.4827 -12.7195 -12.5809 -12.1116 -11.7900 -11.6391 -11.0072 -10.5346 -10.4570 -10.0039 -9.7712 -9.5800 -9.4058 -9.2241 2.4559 3.6451 4.1249 4.2118 4.4795 5.8720 6.1102 7.6679 7.9409 8.7184 8.9701 9.3122 9.7257 10.3441 22.3469 22.6099 23.0689 23.5737 23.7980 24.3201 24.3932 24.9363 25.5373 25.7891 26.0016 26.3266 26.5433 27.0559 27.6949 27.9519 28.2170 28.5618 29.0675 29.3064 29.8740 30.7690 31.2607 31.8525 32.3085 32.5224 32.7302 33.1954 33.8916 34.1324 35.1634 35.9754 37.0104 38.0687 38.5073 46.7990 47.2708 48.0657 48.1448 48.2447 48.4042 48.5607 48.6139 48.6924 48.8377 48.8950 48.9815 49.1634 49.2487 49.2879 49.3410 49.4999 49.7692 49.9174 50.1932 51.5268 52.3554 52.9360 53.4432 53.8107 54.3232 54.5825 54.8040 67.4933 68.4167 68.6636 69.4656 69.7246 69.9743 70.5067 73.2477 74.1365 74.6646 75.1809 75.4139 76.1237 76.8541 686.9143 688.8220 691.9062 692.6183 694.6632 695.6132 696.5653 -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 -0.853237 0.413530 0.449268 0.417702 -0.874681 0.425315 -0.873141 0.455192 0.458900 0.415647 -0.880353 0.460912 -0.894672 0.461157 0.426830 -0.890025 0.468209 0.428731 -0.890043 0.448112 0.426647 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 8.8532 0.5865 0.5507 0.5823 8.8747 0.5747 8.8731 0.5448 0.5411 0.5844 8.8804 0.5391 8.8947 0.5388 0.5732 8.8900 0.5318 0.5713 8.8900 0.5519 0.5734 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 -0.8532 0.4135 0.4493 0.4177 -0.8747 0.4253 -0.8731 0.4552 0.4589 0.4156 -0.8804 0.4609 -0.8947 0.4612 0.4268 -0.8900 0.4682 0.4287 -0.8900 0.4481 0.4266 1.6674 0.8090 0.8150 0.8063 1.6638 0.8009 1.6545 0.8189 0.8112 0.8072 1.6503 0.8143 1.6529 0.8136 0.8238 1.6591 0.8061 0.7987 1.6497 0.8206 0.8289 1.6674 0.8090 0.8150 0.8063 1.6638 0.8009 1.6545 0.8189 0.8112 0.8072 1.6503 0.8143 1.6529 0.8136 0.8238 1.6591 0.8061 0.7987 1.6497 0.8206 0.8289 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8089 0.7011 0.1300 0.1119 0.8048 0.7988 0.6580 0.6500 0.8071 0.1647 0.1681 0.1454 0.6135 0.1980 0.2003 0.6496 0.7578 0.6046 0.7947 0.6925 0.7466 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007221005 -533.912908742545 2.49701 -0.25558 2.24143 1.01453 -0.06345 0.95108 1.12074 -0.15388 0.96686 2.61981 6.65902 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:-1.2748,2.6437,-.6136;-1.142,3.5024,-.2101;-.3905,2.3334,-.8734;2.5473,-2.4388,.5943;1.2339,1.4643,-.8898;2.0723,1.8257,-1.1795;-2.0093,-1.4887,-.6114;-1.978,-.7563,.0495;1.3586,1.1473,.0305;-2.2284,-2.2768,-.1118;1.6623,-2.1144,.7672;1.2374,-1.9822,-.1284;.5199,-1.501,-1.4976;-.4431,-1.5454,-1.2824;.7082,-.5612,-1.6053;1.2912,.3303,1.5509;1.4913,-.6291,1.3575;1.703,.5523,2.3878;-1.701,.5213,1.1405;-1.7009,1.3192,.5787;-.7892,.4389,1.448; 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 389.3211611787 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 2.985e-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:-1.2748,2.6437,-.6136;-1.142,3.5024,-.2101;-.3905,2.3334,-.8734;2.5473,-2.4388,.5943;1.2339,1.4643,-.8898;2.0723,1.8257,-1.1795;-2.0093,-1.4887,-.6114;-1.978,-.7563,.0495;1.3586,1.1473,.0305;-2.2284,-2.2768,-.1118;1.6623,-2.1144,.7672;1.2374,-1.9822,-.1284;.5199,-1.501,-1.4976;-.4431,-1.5454,-1.2824;.7082,-.5612,-1.6053;1.2912,.3303,1.5509;1.4913,-.6291,1.3575;1.703,.5523,2.3878;-1.701,.5213,1.1405;-1.7009,1.3192,.5787;-.7892,.4389,1.448; -533.96222670 389.32116118 -923.28338788 -1511.95958079 588.67619291 -1064.74843868 530.78621197 2.00598360 35.000050801864 35.000050801864 70.000101603728 -35.081237784859 -3.124812305536 -38.206050090395 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6885 -530.6377 -530.0909 -530.0313 -529.6048 -529.5180 -529.5162 -30.8740 -30.5033 -30.0946 -30.0551 -29.7684 -29.4218 -29.1645 -16.9895 -16.6191 -16.0483 -15.9544 -15.5459 -15.4863 -15.3794 -13.4796 -12.7164 -12.5864 -12.1070 -11.7849 -11.6438 -10.9995 -10.5359 -10.4628 -10.0021 -9.7674 -9.5714 -9.4029 -9.2189 2.4526 3.6412 4.1237 4.2082 4.4810 5.8843 6.1122 7.6677 7.9372 8.7260 8.9688 9.3067 9.7323 10.3497 22.3409 22.6189 23.0674 23.5685 23.7895 24.3108 24.3947 24.9378 25.5443 25.7811 25.9925 26.3255 26.5528 27.0597 27.6901 27.9680 28.2316 28.5722 29.0658 29.3169 29.8818 30.7731 31.2475 31.8440 32.3144 32.5173 32.7280 33.1905 33.8992 34.1367 35.1637 35.9665 37.0131 38.0828 38.5056 46.7975 47.2765 48.0629 48.1361 48.2446 48.4036 48.5520 48.6145 48.6940 48.8409 48.8989 48.9868 49.1700 49.2561 49.2970 49.3435 49.5040 49.7771 49.9209 50.2003 51.5261 52.3607 52.9304 53.4505 53.8143 54.3329 54.5897 54.8085 67.5002 68.4080 68.6657 69.4340 69.7335 69.9779 70.4661 73.2421 74.1296 74.6343 75.1574 75.4169 76.1576 76.8576 686.9050 688.8339 691.8956 692.6316 694.6593 695.6253 696.5678 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 -0.852922 0.413079 0.449257 0.417674 -0.874342 0.425548 -0.873012 0.455423 0.458850 0.415278 -0.880400 0.460814 -0.895011 0.460968 0.427116 -0.889698 0.468280 0.428570 -0.890200 0.447935 0.426792 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 8.8529 0.5869 0.5507 0.5823 8.8743 0.5745 8.8730 0.5446 0.5412 0.5847 8.8804 0.5392 8.8950 0.5390 0.5729 8.8897 0.5317 0.5714 8.8902 0.5521 0.5732 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 -0.8529 0.4131 0.4493 0.4177 -0.8743 0.4255 -0.8730 0.4554 0.4588 0.4153 -0.8804 0.4608 -0.8950 0.4610 0.4271 -0.8897 0.4683 0.4286 -0.8902 0.4479 0.4268 1.6677 0.8092 0.8151 0.8063 1.6648 0.8007 1.6545 0.8186 0.8113 0.8074 1.6502 0.8145 1.6528 0.8139 0.8237 1.6594 0.8060 0.7989 1.6493 0.8209 0.8287 1.6677 0.8092 0.8151 0.8063 1.6648 0.8007 1.6545 0.8186 0.8113 0.8074 1.6502 0.8145 1.6528 0.8139 0.8237 1.6594 0.8060 0.7989 1.6493 0.8209 0.8287 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8093 0.7008 0.1301 0.1123 0.8049 0.7986 0.6580 0.6499 0.8074 0.1647 0.1679 0.1454 0.6136 0.1978 0.2004 0.6499 0.7572 0.6047 0.7948 0.6925 0.7463 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007224701 -533.912916085430 2.49845 -0.25345 2.24500 1.01412 -0.06141 0.95271 1.13453 -0.15678 0.97775 2.62749 6.67854 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:-1.2725,2.6466,-.6069;-1.1291,3.5006,-.1968;-.3921,2.3298,-.873;2.5486,-2.435,.5975;1.2286,1.46,-.8935;2.0658,1.8207,-1.1879;-2.0111,-1.4873,-.6169;-1.9781,-.7561,.0454;1.3572,1.1443,.0266;-2.2364,-2.2755,-.1203;1.6638,-2.11,.7703;1.2389,-1.9795,-.1255;.5206,-1.5032,-1.4965;-.4428,-1.547,-1.2839;.7086,-.5634,-1.6057;1.2913,.3356,1.5529;1.4916,-.6241,1.3618;1.7032,.561,2.3884;-1.6996,.5174,1.1405;-1.7004,1.3145,.5777;-.7876,.4354,1.4473; 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 389.3722822334 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 2.990e-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 0.012 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:-1.2725,2.6466,-.6069;-1.1291,3.5006,-.1968;-.3921,2.3298,-.873;2.5486,-2.435,.5975;1.2286,1.46,-.8935;2.0658,1.8207,-1.1879;-2.0111,-1.4873,-.6169;-1.9781,-.7561,.0454;1.3572,1.1443,.0266;-2.2364,-2.2755,-.1203;1.6638,-2.11,.7703;1.2389,-1.9795,-.1255;.5206,-1.5032,-1.4965;-.4428,-1.547,-1.2839;.7086,-.5634,-1.6057;1.2913,.3356,1.5529;1.4916,-.6241,1.3618;1.7032,.561,2.3884;-1.6996,.5174,1.1405;-1.7004,1.3145,.5777;-.7876,.4354,1.4473; -533.96228143 389.37228223 -923.33456366 -1512.05836527 588.72380161 -1064.74928414 530.78700271 2.00598221 35.000051641500 35.000051641500 70.000103283000 -35.081347124120 -3.124837965301 -38.206185089422 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 -530.6967 -530.6445 -530.0900 -530.0290 -529.6045 -529.5198 -529.5163 -30.8811 -30.5099 -30.0924 -30.0553 -29.7684 -29.4226 -29.1650 -17.0005 -16.6250 -16.0445 -15.9546 -15.5513 -15.4876 -15.3777 -13.4823 -12.7193 -12.5917 -12.1065 -11.7843 -11.6470 -10.9993 -10.5403 -10.4695 -10.0016 -9.7636 -9.5725 -9.4032 -9.2203 2.4500 3.6403 4.1248 4.2070 4.4801 5.8868 6.1167 7.6696 7.9316 8.7263 8.9693 9.3027 9.7308 10.3473 22.3410 22.6254 23.0702 23.5610 23.7874 24.2965 24.3951 24.9361 25.5496 25.7741 25.9894 26.3250 26.5571 27.0552 27.6920 27.9650 28.2392 28.5785 29.0710 29.3250 29.8831 30.7838 31.2466 31.8301 32.3148 32.5177 32.7212 33.1924 33.9026 34.1435 35.1583 35.9607 37.0212 38.0836 38.5184 46.7933 47.2772 48.0567 48.1302 48.2398 48.3961 48.5477 48.6116 48.6919 48.8391 48.8997 48.9873 49.1732 49.2607 49.2960 49.3418 49.5034 49.7758 49.9232 50.1997 51.5331 52.3619 52.9247 53.4499 53.8255 54.3274 54.5989 54.8111 67.4954 68.4078 68.6671 69.4252 69.7371 69.9795 70.4702 73.2331 74.1417 74.6439 75.1266 75.4126 76.1474 76.8519 686.8983 688.8394 691.8931 692.6377 694.6572 695.6224 696.5608 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 -0.853038 0.412962 0.449372 0.417643 -0.874172 0.425721 -0.873298 0.455343 0.458862 0.415422 -0.880455 0.460763 -0.895065 0.460927 0.427040 -0.889788 0.468379 0.428792 -0.890222 0.447924 0.426889 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 8.8530 0.5870 0.5506 0.5824 8.8742 0.5743 8.8733 0.5447 0.5411 0.5846 8.8805 0.5392 8.8951 0.5391 0.5730 8.8898 0.5316 0.5712 8.8902 0.5521 0.5731 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 -0.8530 0.4130 0.4494 0.4176 -0.8742 0.4257 -0.8733 0.4553 0.4589 0.4154 -0.8805 0.4608 -0.8951 0.4609 0.4270 -0.8898 0.4684 0.4288 -0.8902 0.4479 0.4269 1.6677 0.8094 0.8150 0.8063 1.6653 0.8006 1.6541 0.8187 0.8114 0.8074 1.6500 0.8146 1.6527 0.8140 0.8238 1.6594 0.8059 0.7987 1.6494 0.8209 0.8287 1.6677 0.8094 0.8150 0.8063 1.6653 0.8006 1.6541 0.8187 0.8114 0.8074 1.6500 0.8146 1.6527 0.8140 0.8238 1.6594 0.8059 0.7987 1.6494 0.8209 0.8287 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8094 0.7005 0.1301 0.1125 0.8049 0.7984 0.6581 0.6497 0.8073 0.1646 0.1681 0.1453 0.6138 0.1974 0.2003 0.6501 0.7570 0.6050 0.7946 0.6926 0.7461 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007227987 -533.912928691832 2.50123 -0.25153 2.24970 1.00503 -0.05929 0.94574 1.12526 -0.15400 0.97126 2.62658 6.67624 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:-1.2693,2.6504,-.5956;-1.1135,3.4977,-.1762;-.3935,2.3266,-.8689;2.551,-2.429,.6025;1.2245,1.4506,-.9017;2.06,1.8125,-1.1994;-2.013,-1.4858,-.6261;-1.9794,-.756,.0378;1.3534,1.1462,.0224;-2.2499,-2.2728,-.1334;1.6666,-2.1031,.7759;1.2396,-1.977,-.1194;.5224,-1.5078,-1.494;-.4419,-1.552,-1.2851;.7089,-.5681,-1.6064;1.2928,.3441,1.5521;1.4938,-.6162,1.365;1.7036,.5724,2.3865;-1.6994,.5118,1.1402;-1.7012,1.3097,.5787;-.7873,.4307,1.4468; 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 389.4240387007 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 2.992e-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:-1.2693,2.6504,-.5956;-1.1135,3.4977,-.1762;-.3935,2.3266,-.8689;2.551,-2.429,.6025;1.2245,1.4506,-.9017;2.06,1.8125,-1.1994;-2.013,-1.4858,-.6261;-1.9794,-.756,.0378;1.3534,1.1462,.0224;-2.2499,-2.2728,-.1334;1.6666,-2.1031,.7759;1.2396,-1.977,-.1194;.5224,-1.5078,-1.494;-.4419,-1.552,-1.2851;.7089,-.5681,-1.6064;1.2928,.3441,1.5521;1.4938,-.6162,1.365;1.7036,.5724,2.3865;-1.6994,.5118,1.1402;-1.7012,1.3097,.5787;-.7873,.4307,1.4468; -533.96233487 389.42403870 -923.38637358 -1512.15983436 588.77346079 -1064.75016839 530.78783352 2.00598073 35.000051210220 35.000051210220 70.000102420440 -35.081481862028 -3.124870714076 -38.206352576104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7024 -530.6434 -530.0858 -530.0331 -529.5963 -529.5216 -529.5192 -30.8851 -30.5123 -30.0933 -30.0556 -29.7695 -29.4209 -29.1654 -17.0060 -16.6265 -16.0429 -15.9501 -15.5554 -15.4844 -15.3759 -13.4862 -12.7172 -12.5961 -12.1102 -11.7851 -11.6522 -10.9977 -10.5432 -10.4691 -9.9981 -9.7665 -9.5691 -9.4038 -9.2213 2.4512 3.6425 4.1282 4.2056 4.4785 5.8987 6.1207 7.6652 7.9269 8.7303 8.9598 9.2992 9.7321 10.3474 22.3368 22.6300 23.0751 23.5602 23.7771 24.2817 24.4001 24.9351 25.5562 25.7728 25.9931 26.3290 26.5621 27.0506 27.6965 27.9689 28.2578 28.5844 29.0725 29.3377 29.8892 30.7677 31.2462 31.8337 32.3184 32.5301 32.7103 33.1796 33.9010 34.1499 35.1653 35.9434 37.0338 38.0995 38.5267 46.7903 47.2786 48.0510 48.1240 48.2355 48.3933 48.5388 48.6124 48.6836 48.8404 48.8983 48.9875 49.1737 49.2603 49.2970 49.3410 49.5008 49.7812 49.9234 50.2053 51.5323 52.3658 52.9339 53.4552 53.8309 54.3146 54.6044 54.8117 67.4771 68.3924 68.6667 69.4346 69.7360 69.9743 70.4804 73.2370 74.1085 74.6443 75.1101 75.4073 76.1507 76.8576 686.8956 688.8393 691.8802 692.6464 694.6506 695.6133 696.5593 -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 -0.852880 0.412862 0.449200 0.417655 -0.873906 0.425830 -0.873457 0.455271 0.458842 0.415553 -0.880549 0.460845 -0.895459 0.460878 0.427309 -0.889886 0.468480 0.428827 -0.890163 0.447887 0.426860 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 8.8529 0.5871 0.5508 0.5823 8.8739 0.5742 8.8735 0.5447 0.5412 0.5844 8.8805 0.5392 8.8955 0.5391 0.5727 8.8899 0.5315 0.5712 8.8902 0.5521 0.5731 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 -0.8529 0.4129 0.4492 0.4177 -0.8739 0.4258 -0.8735 0.4553 0.4588 0.4156 -0.8805 0.4608 -0.8955 0.4609 0.4273 -0.8899 0.4685 0.4288 -0.8902 0.4479 0.4269 1.6678 0.8094 0.8152 0.8063 1.6661 0.8005 1.6539 0.8188 0.8113 0.8073 1.6499 0.8146 1.6525 0.8140 0.8237 1.6593 0.8058 0.7987 1.6495 0.8208 0.8288 1.6678 0.8094 0.8152 0.8063 1.6661 0.8005 1.6539 0.8188 0.8113 0.8073 1.6499 0.8146 1.6525 0.8140 0.8237 1.6593 0.8058 0.7987 1.6495 0.8208 0.8288 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8094 0.7006 0.1299 0.1126 0.8049 0.7983 0.6580 0.6499 0.8072 0.1643 0.1679 0.1452 0.6138 0.1973 0.2003 0.6504 0.7564 0.6050 0.7946 0.6927 0.7462 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007230434 -533.912940602267 2.49237 -0.24953 2.24284 1.00224 -0.05849 0.94375 1.12310 -0.15355 0.96955 2.61935 6.65787 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:-1.2666,2.6546,-.5815;-1.1009,3.4955,-.1539;-.3956,2.3271,-.8651;2.5543,-2.4214,.6095;1.2223,1.4482,-.9082;2.0575,1.8054,-1.2125;-2.0158,-1.4843,-.6367;-1.9805,-.758,.0307;1.357,1.142,.0144;-2.2654,-2.2705,-.1488;1.6698,-2.0956,.7828;1.2411,-1.9748,-.1125;.5238,-1.5161,-1.4905;-.4412,-1.559,-1.2848;.7107,-.5769,-1.6069;1.2941,.3539,1.5483;1.4936,-.608,1.366;1.7041,.5835,2.3827;-1.7013,.5063,1.1394;-1.7032,1.308,.5833;-.7893,.4248,1.446; 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 389.3584285004 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 2.987e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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:-1.2666,2.6546,-.5815;-1.1009,3.4955,-.1539;-.3956,2.3271,-.8651;2.5543,-2.4214,.6095;1.2223,1.4482,-.9082;2.0575,1.8054,-1.2125;-2.0158,-1.4843,-.6367;-1.9805,-.758,.0307;1.357,1.142,.0144;-2.2654,-2.2705,-.1488;1.6698,-2.0956,.7828;1.2411,-1.9748,-.1125;.5238,-1.5161,-1.4905;-.4412,-1.559,-1.2848;.7107,-.5769,-1.6069;1.2941,.3539,1.5483;1.4936,-.608,1.366;1.7041,.5835,2.3827;-1.7013,.5063,1.1394;-1.7032,1.308,.5833;-.7893,.4248,1.446; -533.96231338 389.35842850 -923.32074188 -1512.02799404 588.70725216 -1064.75155872 530.78924534 2.00597802 35.000049547896 35.000049547896 70.000099095791 -35.081636412488 -3.124870122121 -38.206506534609 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 -530.6892 -530.6415 -530.0919 -530.0356 -529.6012 -529.5267 -529.5173 -30.8815 -30.5078 -30.0957 -30.0574 -29.7727 -29.4225 -29.1700 -17.0045 -16.6188 -16.0418 -15.9502 -15.5596 -15.4849 -15.3738 -13.4864 -12.7210 -12.5943 -12.1129 -11.7872 -11.6521 -10.9998 -10.5386 -10.4651 -10.0001 -9.7655 -9.5728 -9.4046 -9.2284 2.4540 3.6468 4.1303 4.2059 4.4730 5.8935 6.1171 7.6721 7.9291 8.7200 8.9617 9.3030 9.7339 10.3453 22.3384 22.6236 23.0795 23.5608 23.7749 24.2666 24.3964 24.9364 25.5591 25.7720 25.9987 26.3341 26.5595 27.0389 27.7000 27.9693 28.2591 28.5859 29.0710 29.3415 29.8857 30.7681 31.2595 31.8347 32.3227 32.5397 32.7083 33.1806 33.9088 34.1547 35.1698 35.9245 37.0438 38.0966 38.5314 46.7968 47.2794 48.0492 48.1360 48.2460 48.3905 48.5410 48.6103 48.6845 48.8360 48.8957 48.9818 49.1712 49.2586 49.2904 49.3424 49.4961 49.7746 49.9198 50.2001 51.5226 52.3620 52.9176 53.4527 53.8429 54.2998 54.5932 54.8030 67.4500 68.4050 68.6580 69.4508 69.7435 69.9667 70.4756 73.2637 74.1334 74.6551 75.1062 75.3998 76.1444 76.8566 686.9018 688.8266 691.8909 692.6437 694.6589 695.6112 696.5543 -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 -0.853014 0.412940 0.449474 0.417773 -0.874069 0.425615 -0.873371 0.455211 0.458832 0.415586 -0.880665 0.460893 -0.895319 0.460987 0.427066 -0.889939 0.468471 0.428846 -0.890071 0.448063 0.426692 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 8.8530 0.5871 0.5505 0.5822 8.8741 0.5744 8.8734 0.5448 0.5412 0.5844 8.8807 0.5391 8.8953 0.5390 0.5729 8.8899 0.5315 0.5712 8.8901 0.5519 0.5733 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 -0.8530 0.4129 0.4495 0.4178 -0.8741 0.4256 -0.8734 0.4552 0.4588 0.4156 -0.8807 0.4609 -0.8953 0.4610 0.4271 -0.8899 0.4685 0.4288 -0.8901 0.4481 0.4267 1.6679 0.8094 0.8149 0.8062 1.6656 0.8007 1.6541 0.8188 0.8114 0.8073 1.6497 0.8145 1.6527 0.8139 0.8239 1.6593 0.8056 0.7987 1.6496 0.8207 0.8289 1.6679 0.8094 0.8149 0.8062 1.6656 0.8007 1.6541 0.8188 0.8114 0.8073 1.6497 0.8145 1.6527 0.8139 0.8239 1.6593 0.8056 0.7987 1.6496 0.8207 0.8289 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8094 0.7007 0.1298 0.1123 0.8048 0.7985 0.6577 0.6501 0.8072 0.1644 0.1678 0.1455 0.6137 0.1972 0.2004 0.6503 0.7565 0.6049 0.7946 0.6927 0.7465 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007227029 -533.912953116212 2.48818 -0.25121 2.23697 0.98520 -0.05702 0.92818 1.11593 -0.15267 0.96325 2.60642 6.62499 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9108;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1435,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9761,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5611,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5838;-.7913,.4241,1.4457; 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 389.3200923884 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 2.984e-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 0.018 sec Total time needed 0.023 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9108;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1435,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9761,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5611,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5838;-.7913,.4241,1.4457; -533.96229816 389.32009239 -923.28239055 -1511.95317649 588.67078594 -1064.75254025 530.79024208 2.00597610 35.000048671535 35.000048671535 70.000097343070 -35.081703847046 -3.124865994179 -38.206569841225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6875 -530.6411 -530.0910 -530.0353 -529.6002 -529.5274 -529.5183 -30.8784 -30.5050 -30.0982 -30.0576 -29.7739 -29.4224 -29.1708 -16.9996 -16.6161 -16.0434 -15.9501 -15.5594 -15.4837 -15.3731 -13.4840 -12.7193 -12.5933 -12.1148 -11.7891 -11.6525 -10.9998 -10.5361 -10.4623 -10.0003 -9.7684 -9.5718 -9.4048 -9.2291 2.4547 3.6469 4.1306 4.2048 4.4728 5.8954 6.1161 7.6679 7.9305 8.7209 8.9581 9.3055 9.7390 10.3489 22.3366 22.6227 23.0773 23.5669 23.7734 24.2698 24.3951 24.9366 25.5555 25.7752 25.9988 26.3354 26.5584 27.0419 27.7016 27.9736 28.2614 28.5858 29.0682 29.3407 29.8868 30.7528 31.2588 31.8446 32.3247 32.5365 32.7051 33.1763 33.9076 34.1530 35.1729 35.9194 37.0360 38.1020 38.5316 46.8010 47.2793 48.0515 48.1359 48.2495 48.3916 48.5406 48.6122 48.6825 48.8351 48.8940 48.9803 49.1699 49.2549 49.2910 49.3434 49.4948 49.7777 49.9189 50.2030 51.5198 52.3613 52.9238 53.4555 53.8354 54.2991 54.5886 54.8021 67.4425 68.4022 68.6566 69.4522 69.7495 69.9690 70.4683 73.2749 74.1176 74.6525 75.1188 75.4018 76.1533 76.8759 686.9033 688.8232 691.8893 692.6453 694.6583 695.6148 696.5615 -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 -0.852766 0.412937 0.449309 0.417690 -0.874056 0.425528 -0.873362 0.455249 0.458695 0.415603 -0.880483 0.460998 -0.895425 0.461009 0.427205 -0.889983 0.468387 0.428701 -0.889964 0.448062 0.426663 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 8.8528 0.5871 0.5507 0.5823 8.8741 0.5745 8.8734 0.5448 0.5413 0.5844 8.8805 0.5390 8.8954 0.5390 0.5728 8.8900 0.5316 0.5713 8.8900 0.5519 0.5733 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 -0.8528 0.4129 0.4493 0.4177 -0.8741 0.4255 -0.8734 0.4552 0.4587 0.4156 -0.8805 0.4610 -0.8954 0.4610 0.4272 -0.8900 0.4684 0.4287 -0.8900 0.4481 0.4267 1.6681 0.8093 0.8151 0.8063 1.6655 0.8007 1.6541 0.8188 0.8115 0.8072 1.6501 0.8144 1.6525 0.8139 0.8238 1.6590 0.8057 0.7988 1.6497 0.8206 0.8288 1.6681 0.8093 0.8151 0.8063 1.6655 0.8007 1.6541 0.8188 0.8115 0.8072 1.6501 0.8144 1.6525 0.8139 0.8238 1.6590 0.8057 0.7988 1.6497 0.8206 0.8288 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8094 0.7010 0.1298 0.1122 0.8049 0.7986 0.6577 0.6502 0.8072 0.1644 0.1677 0.1456 0.6136 0.1977 0.2004 0.6502 0.7565 0.6046 0.7947 0.6927 0.7468 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007224682 -533.912957232893 2.48841 -0.25329 2.23512 0.99073 -0.05854 0.93219 1.11928 -0.15402 0.96526 2.60700 6.62647 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9108;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1435,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9761,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5611,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5838;-.7913,.4241,1.4457; 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 389.3200923884 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 2.984e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9108;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1435,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9761,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5611,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5838;-.7913,.4241,1.4457; -533.96229409 389.32009239 -923.28238647 -1511.95287707 588.67049060 -1064.75228635 530.78999226 2.00597657 35.000048671601 35.000048671601 70.000097343203 -35.081696462198 -3.124865714629 -38.206562176827 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 -530.6875 -530.6396 -530.0891 -530.0351 -529.6008 -529.5282 -529.5179 -30.8782 -30.5047 -30.0981 -30.0574 -29.7739 -29.4223 -29.1709 -16.9994 -16.6159 -16.0434 -15.9497 -15.5596 -15.4838 -15.3730 -13.4837 -12.7192 -12.5932 -12.1146 -11.7889 -11.6524 -10.9998 -10.5357 -10.4623 -9.9996 -9.7683 -9.5718 -9.4048 -9.2293 2.4548 3.6469 4.1306 4.2048 4.4728 5.8954 6.1162 7.6679 7.9307 8.7210 8.9582 9.3056 9.7392 10.3490 22.3368 22.6227 23.0774 23.5670 23.7735 24.2699 24.3953 24.9366 25.5555 25.7753 25.9990 26.3354 26.5584 27.0422 27.7017 27.9737 28.2615 28.5859 29.0683 29.3408 29.8870 30.7528 31.2590 31.8449 32.3247 32.5367 32.7052 33.1764 33.9077 34.1530 35.1732 35.9194 37.0360 38.1020 38.5317 46.8012 47.2793 48.0518 48.1360 48.2497 48.3919 48.5407 48.6125 48.6826 48.8353 48.8942 48.9804 49.1699 49.2549 49.2911 49.3436 49.4948 49.7780 49.9189 50.2030 51.5200 52.3614 52.9238 53.4557 53.8355 54.2992 54.5886 54.8022 67.4426 68.4023 68.6565 69.4524 69.7497 69.9690 70.4686 73.2749 74.1177 74.6527 75.1191 75.4017 76.1533 76.8762 686.9039 688.8232 691.8897 692.6456 694.6587 695.6150 696.5619 -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 -0.852762 0.412936 0.449307 0.417678 -0.874057 0.425528 -0.873374 0.455254 0.458693 0.415608 -0.880457 0.460992 -0.895437 0.461013 0.427210 -0.889964 0.468379 0.428691 -0.889960 0.448061 0.426660 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 8.8528 0.5871 0.5507 0.5823 8.8741 0.5745 8.8734 0.5447 0.5413 0.5844 8.8805 0.5390 8.8954 0.5390 0.5728 8.8900 0.5316 0.5713 8.8900 0.5519 0.5733 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 -0.8528 0.4129 0.4493 0.4177 -0.8741 0.4255 -0.8734 0.4553 0.4587 0.4156 -0.8805 0.4610 -0.8954 0.4610 0.4272 -0.8900 0.4684 0.4287 -0.8900 0.4481 0.4267 1.6681 0.8094 0.8151 0.8063 1.6655 0.8007 1.6541 0.8188 0.8115 0.8072 1.6501 0.8144 1.6525 0.8139 0.8238 1.6591 0.8057 0.7988 1.6497 0.8206 0.8288 1.6681 0.8094 0.8151 0.8063 1.6655 0.8007 1.6541 0.8188 0.8115 0.8072 1.6501 0.8144 1.6525 0.8139 0.8238 1.6591 0.8057 0.7988 1.6497 0.8206 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8094 0.7010 0.1298 0.1122 0.8049 0.7986 0.6577 0.6502 0.8072 0.1644 0.1677 0.1456 0.6136 0.1977 0.2004 0.6502 0.7564 0.6046 0.7948 0.6927 0.7468 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007224682 -533.912953152941 2.48841 -0.25334 2.23507 0.99073 -0.05858 0.93215 1.11928 -0.15402 0.96526 2.60695 6.62633