Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7316,-.9549,1.2763;2.0295,-1.4707,1.0222;.2028,-.4654,.0776;-.0787,-2.0288,1.712;.7585,.1397,2.213;1.0295,-.1344,3.0915;-.7376,1.2156,1.9443;-.2804,-1.4531,-2.2798;-1.4223,1.7862,1.5444;-.7308,2.4361,.3591;-2.025,-2.3653,-.2934;-2.5374,-3.1572,-.123;-2.0507,1.1789,1.1207;-1.3369,-2.3352,.3899;.1183,-.819,-2.8829;1.0051,-.6713,-2.5226;2.1686,1.9929,-.0039;2.4221,1.2618,-.5963;2.0603,1.5783,.8614;-3.0036,.1482,-.2861;-2.7126,-.7912,-.281;-3.9614,.1429,-.3244;-1.3547,1.3559,-2.2189;-2.0572,.9354,-1.6888;-.7979,.6101,-2.5502;-.2422,2.733,-.4976;.7344,2.4797,-.3685;-.6659,2.1624,-1.2888;2.7034,-.389,-1.4665;3.5767,-.6164,-1.7913;2.5542,-.9248,-.6704; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.7814529408 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 2.119e-02 Time for diagonalization 0.019 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7316,-.9549,1.2763;2.0295,-1.4707,1.0222;.2028,-.4654,.0776;-.0787,-2.0288,1.712;.7585,.1397,2.213;1.0295,-.1344,3.0915;-.7376,1.2156,1.9443;-.2804,-1.4531,-2.2798;-1.4223,1.7862,1.5444;-.7308,2.4361,.3591;-2.025,-2.3653,-.2934;-2.5374,-3.1572,-.123;-2.0507,1.1789,1.1207;-1.3369,-2.3352,.3899;.1183,-.819,-2.8829;1.0051,-.6713,-2.5226;2.1686,1.9929,-.0039;2.4221,1.2618,-.5963;2.0603,1.5783,.8614;-3.0036,.1482,-.2861;-2.7126,-.7912,-.281;-3.9614,.1429,-.3244;-1.3547,1.3559,-2.2189;-2.0572,.9354,-1.6888;-.7979,.6101,-2.5502;-.2422,2.733,-.4976;.7344,2.4797,-.3685;-.6659,2.1624,-1.2888;2.7034,-.389,-1.4665;3.5767,-.6164,-1.7913;2.5542,-.9248,-.6704; -1010.56172521 1124.78145294 -2135.34317815 -3642.92290410 1507.57972595 -2014.95370465 1004.39197945 2.00614277 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-11.6071 -11.2911 -10.9421 -10.8524 -10.8079 -10.6316 -10.4448 -10.2335 -10.2011 -9.9789 -9.8690 2.2333 2.8878 3.5240 3.7198 4.4148 4.7991 5.3498 5.8931 6.3418 6.6908 7.0047 7.3080 7.5519 8.1000 8.3963 8.6812 9.0590 9.4123 9.7563 10.0397 10.3305 11.0062 13.2960 13.4503 13.7653 15.6351 20.1933 21.3239 22.4167 22.8639 23.0569 23.4657 23.6748 23.9587 24.2627 24.7234 24.7299 24.9864 25.1390 25.3691 25.7116 26.0246 26.3212 26.4374 26.8817 27.0425 27.1516 27.4255 27.6571 28.2454 28.7904 28.9187 29.1970 29.4683 29.8900 30.3140 30.3801 30.6296 31.1150 31.3554 31.6654 32.0022 32.3490 32.6414 32.8882 33.3155 33.7194 34.1731 34.2596 34.5099 35.1006 35.2456 35.4468 35.7684 36.2598 36.7684 37.0830 37.1933 37.6055 37.8982 38.1482 38.2695 38.5134 39.1320 40.1094 40.5457 41.3888 41.7750 45.3523 46.3127 46.6136 46.9615 46.9911 47.1183 47.5273 47.5634 47.7604 47.8328 47.8971 48.0184 48.1154 48.1644 48.2008 48.2363 48.2978 48.5170 48.5990 48.6455 48.7319 48.9547 49.1809 49.3565 49.5177 49.6806 49.9232 50.1559 50.5301 51.0951 51.2479 51.8749 52.0834 52.8349 53.3374 53.8572 53.9014 54.1267 54.4723 55.0697 55.6456 57.3794 63.6866 65.9267 66.2351 66.5274 67.4542 67.7866 67.8948 68.5336 69.0329 69.3810 70.0277 72.2725 72.8410 73.0110 73.2439 73.4504 73.6660 73.9716 74.3987 74.6897 75.0397 77.7032 79.3927 84.4272 88.0275 89.3449 89.6059 270.7083 687.8582 688.6126 690.5035 692.5781 693.2996 694.2631 694.8430 695.5855 698.4521 890.7635 891.2447 899.6426 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.697009 -0.408439 -0.424840 -0.404815 -0.736029 0.438309 0.473911 0.434373 -0.885111 0.484884 -0.870145 0.430040 0.452252 0.481342 -0.853140 0.450397 -0.866159 0.459132 0.458043 -0.875010 0.469323 0.430610 -0.901554 0.453570 0.466679 -0.894025 0.491743 0.496548 -0.860776 0.436885 0.474992 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3030 9.4084 9.4248 9.4048 8.7360 0.5617 0.5261 0.5656 8.8851 0.5151 8.8701 0.5700 0.5477 0.5187 8.8531 0.5496 8.8662 0.5409 0.5420 8.8750 0.5307 0.5694 8.9016 0.5464 0.5333 8.8940 0.5083 0.5035 8.8608 0.5631 0.5250 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.4084 -0.4248 -0.4048 -0.7360 0.4383 0.4739 0.4344 -0.8851 0.4849 -0.8701 0.4300 0.4523 0.4813 -0.8531 0.4504 -0.8662 0.4591 0.4580 -0.8750 0.4693 0.4306 -0.9016 0.4536 0.4667 -0.8940 0.4917 0.4965 -0.8608 0.4369 0.4750 3.6647 1.0084 0.9691 1.0145 1.8896 0.7862 0.7942 0.8046 1.6910 0.7942 1.6712 0.7974 0.8096 0.7821 1.6953 0.8100 1.7060 0.8085 0.7903 1.6836 0.8028 0.7961 1.6699 0.8132 0.8101 1.6851 0.7877 0.7752 1.7025 0.7915 0.7856 3.6647 1.0084 0.9691 1.0145 1.8896 0.7862 0.7942 0.8046 1.6910 0.7942 1.6712 0.7974 0.8096 0.7821 1.6953 0.8100 1.7060 0.8085 0.7903 1.6836 0.8028 0.7961 1.6699 0.8132 0.8101 1.6851 0.7877 0.7752 1.7025 0.7915 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8741 0.8796 0.8787 0.9240 0.7759 0.1116 0.6766 0.7777 0.2415 0.7136 0.5506 0.7961 0.6748 0.1510 0.7224 0.1630 0.6920 0.7420 0.2151 0.1140 0.6465 0.7938 0.1170 0.6932 0.6458 0.2762 0.5696 0.4968 0.7890 0.6799 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013899355 -1010.461267366001 -7.23262 6.74656 -0.48606 8.63002 -10.00521 -1.37520 -9.82375 10.10328 0.27952 1.48511 3.77486 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7317,-.9545,1.2757;2.0291,-1.4721,1.0223;.204,-.4649,.0768;-.0813,-2.0262,1.7123;.7603,.1419,2.2114;1.0299,-.1307,3.0905;-.7383,1.2143,1.9428;-.2799,-1.453,-2.2799;-1.4233,1.786,1.5451;-.7309,2.4349,.3603;-2.0261,-2.3666,-.2946;-2.5373,-3.159,-.1224;-2.0527,1.1795,1.1218;-1.336,-2.3354,.3872;.1182,-.819,-2.884;1.005,-.6708,-2.5238;2.1699,1.9932,-.004;2.4232,1.2613,-.5954;2.0631,1.5793,.8619;-3.0037,.1486,-.2856;-2.7111,-.7908,-.2804;-3.9615,.1424,-.3254;-1.3545,1.3555,-2.2177;-2.0563,.934,-1.6876;-.7968,.6105,-2.5493;-.2417,2.7318,-.4961;.7344,2.4768,-.3689;-.6677,2.165,-1.2886;2.7017,-.3899,-1.4665;3.5755,-.6168,-1.7908;2.5529,-.9247,-.6694; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.7962186594 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 2.120e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7317,-.9545,1.2757;2.0291,-1.4721,1.0223;.204,-.4649,.0768;-.0813,-2.0262,1.7123;.7603,.1419,2.2114;1.0299,-.1307,3.0905;-.7383,1.2143,1.9428;-.2799,-1.453,-2.2799;-1.4233,1.786,1.5451;-.7309,2.4349,.3603;-2.0261,-2.3666,-.2946;-2.5373,-3.159,-.1224;-2.0527,1.1795,1.1218;-1.336,-2.3354,.3872;.1182,-.819,-2.884;1.005,-.6708,-2.5238;2.1699,1.9932,-.004;2.4232,1.2613,-.5954;2.0631,1.5793,.8619;-3.0037,.1486,-.2856;-2.7111,-.7908,-.2804;-3.9615,.1424,-.3254;-1.3545,1.3555,-2.2177;-2.0563,.934,-1.6876;-.7968,.6105,-2.5493;-.2417,2.7318,-.4961;.7344,2.4768,-.3689;-.6677,2.165,-1.2886;2.7017,-.3899,-1.4665;3.5755,-.6168,-1.7908;2.5529,-.9247,-.6694; -1010.56175474 1124.79621866 -2135.35797340 -3642.94801183 1507.59003843 -2014.95110324 1004.38934850 2.00614543 60.999887193361 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27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7313,-.9527,1.2739;2.0273,-1.4748,1.0217;.2049,-.4644,.0745;-.0866,-2.0187,1.7147;.7645,.1482,2.2068;1.0316,-.1209,3.0874;-.74,1.2133,1.9414;-.2784,-1.4526,-2.2821;-1.4262,1.7856,1.547;-.7313,2.4329,.3636;-2.026,-2.3697,-.2975;-2.537,-3.1619,-.1232;-2.0564,1.1796,1.1242;-1.3361,-2.3362,.3852;.1184,-.8176,-2.8865;1.0052,-.6695,-2.5259;2.1735,1.994,-.0044;2.423,1.2605,-.5951;2.0689,1.5808,.8622;-3.003,.1478,-.2846;-2.709,-.792,-.2816;-3.9607,.141,-.3281;-1.3548,1.3556,-2.2154;-2.0558,.9333,-1.6847;-.7994,.6102,-2.5509;-.2408,2.7282,-.4926;.7361,2.4793,-.364;-.6631,2.1585,-1.2843;2.6988,-.3917,-1.466;3.5729,-.619,-1.7893;2.5483,-.9263,-.6688; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.9225007007 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 2.122e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 211.8008096 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H H O H H O H H O H H O H H 4.3017 9.4084 9.4242 9.4046 8.7375 0.5619 0.5261 0.5659 8.8850 0.5150 8.8701 0.5698 0.5478 0.5189 8.8530 0.5495 8.8661 0.5411 0.5423 8.8749 0.5307 0.5692 8.9017 0.5465 0.5334 8.8943 0.5081 0.5033 8.8609 0.5632 0.5249 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4084 -0.4242 -0.4046 -0.7375 0.4381 0.4739 0.4341 -0.8850 0.4850 -0.8701 0.4302 0.4522 0.4811 -0.8530 0.4505 -0.8661 0.4589 0.4577 -0.8749 0.4693 0.4308 -0.9017 0.4535 0.4666 -0.8943 0.4919 0.4967 -0.8609 0.4368 0.4751 3.6631 1.0088 0.9700 1.0150 1.8878 0.7863 0.7943 0.8048 1.6912 0.7941 1.6713 0.7973 0.8096 0.7822 1.6954 0.8100 1.7059 0.8088 0.7907 1.6840 0.8028 0.7960 1.6696 0.8133 0.8102 1.6845 0.7878 0.7752 1.7025 0.7916 0.7855 3.6631 1.0088 0.9700 1.0150 1.8878 0.7863 0.7943 0.8048 1.6912 0.7941 1.6713 0.7973 0.8096 0.7822 1.6954 0.8100 1.7059 0.8088 0.7907 1.6840 0.8028 0.7960 1.6696 0.8133 0.8102 1.6845 0.7878 0.7752 1.7025 0.7916 0.7855 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8740 0.8804 0.8792 0.9208 0.7761 0.1121 0.6762 0.7781 0.2420 0.7138 0.5499 0.7959 0.6752 0.1509 0.7221 0.1629 0.6923 0.7421 0.2149 0.1139 0.6465 0.7935 0.1174 0.6929 0.6460 0.2761 0.5699 0.4968 0.7890 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013906792 -1010.461288539024 -7.21448 6.72967 -0.48481 8.60955 -9.99134 -1.38179 -9.81375 10.09738 0.28363 1.49159 3.79132 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.73,-.9508,1.2731;2.0247,-1.4756,1.0203;.2028,-.4647,.0732;-.0883,-2.0144,1.7178;.7662,.1518,2.2039;1.0333,-.1159,3.0851;-.7403,1.2139,1.9431;-.278,-1.453,-2.2849;-1.4272,1.7852,1.548;-.7315,2.4318,.3651;-2.0238,-2.3704,-.2985;-2.5363,-3.1619,-.1255;-2.0566,1.1784,1.125;-1.3375,-2.3369,.3872;.1185,-.8169,-2.8881;1.0052,-.6692,-2.5271;2.1757,1.9942,-.0033;2.4246,1.261,-.5947;2.0702,1.5803,.8628;-3.0023,.1455,-.2845;-2.71,-.7944,-.2823;-3.9599,.1399,-.3299;-1.3545,1.3555,-2.2142;-2.0551,.9329,-1.683;-.7981,.6108,-2.5491;-.2399,2.7274,-.4906;.7363,2.4757,-.3635;-.6647,2.1613,-1.2836;2.6981,-.3924,-1.4658;3.5718,-.6209,-1.7888;2.5462,-.9277,-.6696; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.0695702931 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 2.122e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.73,-.9508,1.2731;2.0247,-1.4756,1.0203;.2028,-.4647,.0732;-.0883,-2.0144,1.7178;.7662,.1518,2.2039;1.0333,-.1159,3.0851;-.7403,1.2139,1.9431;-.278,-1.453,-2.2849;-1.4272,1.7852,1.548;-.7315,2.4318,.3651;-2.0238,-2.3704,-.2985;-2.5363,-3.1619,-.1255;-2.0566,1.1784,1.125;-1.3375,-2.3369,.3872;.1185,-.8169,-2.8881;1.0052,-.6692,-2.5271;2.1757,1.9942,-.0033;2.4246,1.261,-.5947;2.0702,1.5803,.8628;-3.0023,.1455,-.2845;-2.71,-.7944,-.2823;-3.9599,.1399,-.3299;-1.3545,1.3555,-2.2142;-2.0551,.9329,-1.683;-.7981,.6108,-2.5491;-.2399,2.7274,-.4906;.7363,2.4757,-.3635;-.6647,2.1613,-1.2836;2.6981,-.3924,-1.4658;3.5718,-.6209,-1.7888;2.5462,-.9277,-.6696; -1010.56183329 1125.06957029 -2135.63140358 -3643.49136146 1507.85995788 -2014.94872699 1004.38689370 2.00614797 60.999889232178 60.999889232178 121.999778464356 -64.251850109878 -5.530597143207 -69.782447253085 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-10.9402 -10.8476 -10.8110 -10.6358 -10.4382 -10.2273 -10.2046 -9.9758 -9.8710 2.2308 2.8886 3.5239 3.7182 4.4141 4.8107 5.3492 5.8878 6.3451 6.6860 7.0098 7.3076 7.5486 8.1007 8.3811 8.6664 9.0642 9.4117 9.7586 10.0329 10.3372 10.9960 13.2795 13.4330 13.7433 15.6259 20.2064 21.3287 22.4172 22.8579 23.0454 23.4651 23.6655 23.9667 24.2637 24.7194 24.7265 24.9903 25.1310 25.3661 25.7151 26.0191 26.3147 26.4427 26.8940 27.0403 27.1542 27.4408 27.6578 28.2634 28.8032 28.9251 29.2033 29.4575 29.8872 30.3258 30.3859 30.6154 31.0946 31.3609 31.6753 31.9906 32.3446 32.6490 32.8872 33.3106 33.7178 34.1791 34.2543 34.5068 35.1100 35.2442 35.4574 35.7645 36.2616 36.7770 37.0939 37.1648 37.5761 37.8999 38.1696 38.2768 38.5395 39.1189 40.1551 40.5006 41.3630 41.7763 45.3569 46.2761 46.6080 46.9589 46.9896 47.0997 47.5241 47.5606 47.7649 47.8431 47.8951 48.0182 48.1146 48.1612 48.2075 48.2363 48.3046 48.5225 48.6066 48.6500 48.7325 48.9490 49.1752 49.3372 49.5346 49.6680 49.9149 50.1777 50.5209 51.1026 51.2440 51.8680 52.0977 52.8205 53.3381 53.8749 53.9043 54.1166 54.4705 55.0800 55.6775 57.3690 63.5893 65.9270 66.2455 66.5232 67.4531 67.7745 67.9016 68.5109 69.0122 69.3834 70.0340 72.2370 72.8394 73.0272 73.2357 73.4518 73.6365 73.9559 74.3885 74.6209 75.0368 77.7228 79.4128 84.3879 88.0565 89.3061 89.6070 270.6794 687.8395 688.6285 690.4982 692.5847 693.3115 694.2361 694.8361 695.6029 698.4537 890.7601 891.2397 899.6614 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.698108 -0.408273 -0.423992 -0.404488 -0.737686 0.438130 0.473838 0.434090 -0.884907 0.485079 -0.869719 0.430131 0.452287 0.481050 -0.852991 0.450404 -0.866016 0.458755 0.457725 -0.874853 0.469211 0.430734 -0.901861 0.453431 0.466559 -0.894356 0.491791 0.496798 -0.860920 0.436775 0.475164 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3019 9.4083 9.4240 9.4045 8.7377 0.5619 0.5262 0.5659 8.8849 0.5149 8.8697 0.5699 0.5477 0.5189 8.8530 0.5496 8.8660 0.5412 0.5423 8.8749 0.5308 0.5693 8.9019 0.5466 0.5334 8.8944 0.5082 0.5032 8.8609 0.5632 0.5248 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6981 -0.4083 -0.4240 -0.4045 -0.7377 0.4381 0.4738 0.4341 -0.8849 0.4851 -0.8697 0.4301 0.4523 0.4811 -0.8530 0.4504 -0.8660 0.4588 0.4577 -0.8749 0.4692 0.4307 -0.9019 0.4534 0.4666 -0.8944 0.4918 0.4968 -0.8609 0.4368 0.4752 3.6635 1.0089 0.9703 1.0150 1.8877 0.7864 0.7944 0.8047 1.6914 0.7941 1.6717 0.7973 0.8096 0.7822 1.6954 0.8100 1.7061 0.8088 0.7909 1.6839 0.8029 0.7960 1.6695 0.8134 0.8102 1.6843 0.7880 0.7751 1.7025 0.7916 0.7855 3.6635 1.0089 0.9703 1.0150 1.8877 0.7864 0.7944 0.8047 1.6914 0.7941 1.6717 0.7973 0.8096 0.7822 1.6954 0.8100 1.7061 0.8088 0.7909 1.6839 0.8029 0.7960 1.6695 0.8134 0.8102 1.6843 0.7880 0.7751 1.7025 0.7916 0.7855 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8741 0.8808 0.8795 0.9201 0.7761 0.1123 0.6760 0.7781 0.2422 0.7138 0.5497 0.7960 0.6755 0.1511 0.7221 0.1629 0.6926 0.7418 0.2151 0.1138 0.6465 0.7936 0.1175 0.6928 0.6459 0.2760 0.5697 0.4969 0.7891 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013909929 -1010.461300419088 -7.20450 6.71402 -0.49049 8.59606 -9.98177 -1.38571 -9.81312 10.09654 0.28341 1.49703 3.80514 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7284,-.9484,1.2729;2.0217,-1.4749,1.0187;.1998,-.4639,.0729;-.089,-2.0111,1.7212;.7671,.1549,2.202;1.0354,-.1129,3.083;-.7396,1.2152,1.9447;-.2784,-1.4528,-2.2875;-1.4275,1.7847,1.5487;-.7313,2.4315,.3662;-2.0237,-2.3705,-.2981;-2.5352,-3.1626,-.1259;-2.0553,1.1766,1.1251;-1.3366,-2.3375,.3863;.1188,-.8166,-2.8898;1.0051,-.6686,-2.528;2.1758,1.9927,-.0019;2.4262,1.2604,-.5939;2.0691,1.5781,.8638;-3.0032,.1441,-.2857;-2.7108,-.7953,-.2817;-3.9607,.1379,-.3314;-1.354,1.3555,-2.2136;-2.054,.932,-1.6824;-.7968,.6117,-2.5487;-.2397,2.7277,-.4893;.7367,2.4757,-.362;-.6643,2.1613,-1.2823;2.6977,-.3939,-1.467;3.5716,-.6229,-1.7891;2.5463,-.9274,-.6696; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.1954813244 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 2.119e-02 Time for diagonalization 0.021 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7284,-.9484,1.2729;2.0217,-1.4749,1.0187;.1998,-.4639,.0729;-.089,-2.0111,1.7212;.7671,.1549,2.202;1.0354,-.1129,3.083;-.7396,1.2152,1.9447;-.2784,-1.4528,-2.2875;-1.4275,1.7847,1.5487;-.7313,2.4315,.3662;-2.0237,-2.3705,-.2981;-2.5352,-3.1626,-.1259;-2.0553,1.1766,1.1251;-1.3366,-2.3375,.3863;.1188,-.8166,-2.8898;1.0051,-.6686,-2.528;2.1758,1.9927,-.0019;2.4262,1.2604,-.5939;2.0691,1.5781,.8638;-3.0032,.1441,-.2857;-2.7108,-.7953,-.2817;-3.9607,.1379,-.3314;-1.354,1.3555,-2.2136;-2.054,.932,-1.6824;-.7968,.6117,-2.5487;-.2397,2.7277,-.4893;.7367,2.4757,-.362;-.6643,2.1613,-1.2823;2.6977,-.3939,-1.467;3.5716,-.6229,-1.7891;2.5463,-.9274,-.6696; -1010.56187169 1125.19548132 -2135.75735301 -3643.74101571 1507.98366270 -2014.95173388 1004.38986220 2.00614503 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-11.6154 -11.3009 -10.9449 -10.8474 -10.8108 -10.6348 -10.4377 -10.2259 -10.2050 -9.9750 -9.8767 2.2324 2.8898 3.5241 3.7182 4.4151 4.8112 5.3493 5.8875 6.3483 6.6872 7.0115 7.3100 7.5475 8.0971 8.3850 8.6710 9.0685 9.4081 9.7597 10.0348 10.3335 10.9988 13.2843 13.4364 13.7483 15.6274 20.2096 21.3309 22.4204 22.8585 23.0445 23.4662 23.6679 23.9683 24.2610 24.7265 24.7271 24.9958 25.1333 25.3687 25.7181 26.0216 26.3142 26.4401 26.8953 27.0383 27.1549 27.4432 27.6573 28.2594 28.8055 28.9264 29.1993 29.4587 29.8858 30.3262 30.3840 30.6151 31.0980 31.3597 31.6742 31.9859 32.3449 32.6526 32.8925 33.3121 33.7178 34.1780 34.2541 34.5106 35.1117 35.2460 35.4602 35.7682 36.2599 36.7793 37.1003 37.1637 37.5788 37.9051 38.1717 38.2831 38.5430 39.1125 40.1564 40.4887 41.3577 41.7793 45.3642 46.2902 46.6059 46.9591 46.9896 47.0997 47.5239 47.5642 47.7656 47.8449 47.8948 48.0190 48.1164 48.1629 48.2101 48.2354 48.3062 48.5253 48.6057 48.6501 48.7345 48.9517 49.1778 49.3437 49.5352 49.6677 49.9163 50.1746 50.5217 51.1058 51.2482 51.8731 52.0985 52.8225 53.3375 53.8775 53.9127 54.1175 54.4719 55.0858 55.6893 57.3702 63.6127 65.9288 66.2423 66.5236 67.4615 67.7866 67.9032 68.5045 69.0129 69.3876 70.0445 72.2457 72.8459 73.0220 73.2371 73.4466 73.6342 73.9541 74.3922 74.6408 75.0411 77.7100 79.3986 84.4020 88.0616 89.3284 89.5994 270.6926 687.8373 688.6324 690.4974 692.5876 693.3140 694.2381 694.8345 695.6069 698.4541 890.7686 891.2457 899.6704 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.697548 -0.408072 -0.424043 -0.404473 -0.737407 0.438235 0.473832 0.434045 -0.884786 0.485042 -0.869623 0.430141 0.452315 0.481065 -0.853006 0.450476 -0.866066 0.458596 0.457821 -0.874858 0.469255 0.430711 -0.901852 0.453490 0.466511 -0.894297 0.491768 0.496745 -0.860931 0.436737 0.475084 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3025 9.4081 9.4240 9.4045 8.7374 0.5618 0.5262 0.5660 8.8848 0.5150 8.8696 0.5699 0.5477 0.5189 8.8530 0.5495 8.8661 0.5414 0.5422 8.8749 0.5307 0.5693 8.9019 0.5465 0.5335 8.8943 0.5082 0.5033 8.8609 0.5633 0.5249 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6975 -0.4081 -0.4240 -0.4045 -0.7374 0.4382 0.4738 0.4340 -0.8848 0.4850 -0.8696 0.4301 0.4523 0.4811 -0.8530 0.4505 -0.8661 0.4586 0.4578 -0.8749 0.4693 0.4307 -0.9019 0.4535 0.4665 -0.8943 0.4918 0.4967 -0.8609 0.4367 0.4751 3.6643 1.0091 0.9702 1.0149 1.8883 0.7863 0.7944 0.8047 1.6915 0.7941 1.6718 0.7973 0.8095 0.7821 1.6953 0.8100 1.7061 0.8089 0.7909 1.6838 0.8029 0.7961 1.6695 0.8134 0.8103 1.6845 0.7880 0.7752 1.7023 0.7916 0.7856 3.6643 1.0091 0.9702 1.0149 1.8883 0.7863 0.7944 0.8047 1.6915 0.7941 1.6718 0.7973 0.8095 0.7821 1.6953 0.8100 1.7061 0.8089 0.7909 1.6838 0.8029 0.7961 1.6695 0.8134 0.8103 1.6845 0.7880 0.7752 1.7023 0.7916 0.7856 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8743 0.8808 0.8799 0.9200 0.7760 0.1124 0.6759 0.7782 0.2423 0.7139 0.5497 0.7960 0.6758 0.1509 0.7221 0.1629 0.6929 0.7414 0.2151 0.1136 0.6466 0.7937 0.1175 0.6927 0.6460 0.2760 0.5698 0.4970 0.7891 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013912922 -1010.461310227940 -7.18215 6.69829 -0.48387 8.57916 -9.96750 -1.38833 -9.81417 10.10042 0.28625 1.49784 3.80722 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7282,-.9465,1.2728;2.0209,-1.4737,1.0173;.1981,-.4633,.0728;-.0887,-2.0082,1.7239;.7688,.158,2.2001;1.0378,-.1095,3.081;-.7395,1.2147,1.9447;-.2785,-1.4526,-2.29;-1.4275,1.7846,1.5494;-.7314,2.4316,.3672;-2.0234,-2.372,-.2985;-2.5349,-3.1642,-.126;-2.0558,1.177,1.1262;-1.3378,-2.3374,.3872;.1196,-.8155,-2.8906;1.0061,-.6691,-2.5287;2.1758,1.9917,0;2.4262,1.2604,-.5931;2.0678,1.5759,.8649;-3.0033,.143,-.2857;-2.7106,-.7963,-.2844;-3.9608,.1368,-.333;-1.3539,1.3557,-2.2124;-2.0538,.9318,-1.6815;-.7972,.6122,-2.5488;-.2393,2.7279,-.4881;.7369,2.4752,-.3605;-.6636,2.1614,-1.2811;2.6982,-.3941,-1.4672;3.5715,-.6259,-1.7892;2.5439,-.9289,-.6712; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.2649696170 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 2.116e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.169 sec Total time needed 0.189 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7282,-.9465,1.2728;2.0209,-1.4737,1.0173;.1981,-.4633,.0728;-.0887,-2.0082,1.7239;.7688,.158,2.2001;1.0378,-.1095,3.081;-.7395,1.2147,1.9447;-.2785,-1.4526,-2.29;-1.4275,1.7846,1.5494;-.7314,2.4316,.3672;-2.0234,-2.372,-.2985;-2.5349,-3.1642,-.126;-2.0558,1.177,1.1262;-1.3378,-2.3374,.3872;.1196,-.8155,-2.8906;1.0061,-.6691,-2.5287;2.1758,1.9917,0;2.4262,1.2604,-.5931;2.0678,1.5759,.8649;-3.0033,.143,-.2857;-2.7106,-.7963,-.2844;-3.9608,.1368,-.333;-1.3539,1.3557,-2.2124;-2.0538,.9318,-1.6815;-.7972,.6122,-2.5488;-.2393,2.7279,-.4881;.7369,2.4752,-.3605;-.6636,2.1614,-1.2811;2.6982,-.3941,-1.4672;3.5715,-.6259,-1.7892;2.5439,-.9289,-.6712; -1010.56190153 1125.26496962 -2135.82687115 -3643.88027212 1508.05340097 -2014.95233193 1004.39043039 2.00614449 60.999888454995 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H H O H H O H H O H H O H H 4.3025 9.4080 9.4241 9.4044 8.7374 0.5617 0.5261 0.5660 8.8848 0.5150 8.8695 0.5698 0.5477 0.5190 8.8530 0.5496 8.8662 0.5414 0.5420 8.8748 0.5308 0.5693 8.9019 0.5466 0.5335 8.8942 0.5083 0.5032 8.8610 0.5633 0.5249 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6975 -0.4080 -0.4241 -0.4044 -0.7374 0.4383 0.4739 0.4340 -0.8848 0.4850 -0.8695 0.4302 0.4523 0.4810 -0.8530 0.4504 -0.8662 0.4586 0.4580 -0.8748 0.4692 0.4307 -0.9019 0.4534 0.4665 -0.8942 0.4917 0.4968 -0.8610 0.4367 0.4751 3.6644 1.0092 0.9702 1.0150 1.8885 0.7862 0.7943 0.8047 1.6916 0.7941 1.6718 0.7973 0.8095 0.7821 1.6952 0.8101 1.7060 0.8088 0.7910 1.6838 0.8029 0.7961 1.6694 0.8134 0.8102 1.6846 0.7880 0.7751 1.7022 0.7917 0.7856 3.6644 1.0092 0.9702 1.0150 1.8885 0.7862 0.7943 0.8047 1.6916 0.7941 1.6718 0.7973 0.8095 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29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7288,-.9462,1.2726;2.0217,-1.4731,1.0167;.1977,-.4642,.0726;-.0875,-2.0076,1.7252;.7698,.1595,2.1989;1.0392,-.1072,3.0798;-.7394,1.2151,1.9443;-.2779,-1.4528,-2.2908;-1.4279,1.785,1.5497;-.7317,2.4322,.3677;-2.0235,-2.3733,-.2991;-2.5353,-3.1652,-.1262;-2.0563,1.1773,1.1268;-1.3389,-2.3376,.3878;.1199,-.8152,-2.8913;1.0064,-.6686,-2.5293;2.1751,1.9909,.0012;2.4256,1.26,-.5922;2.0661,1.5743,.8657;-3.0035,.1428,-.2871;-2.7107,-.7967,-.2829;-3.961,.1364,-.3345;-1.3535,1.3563,-2.212;-2.0536,.9324,-1.6813;-.7969,.6128,-2.5486;-.2391,2.7282,-.4875;.7369,2.4751,-.3595;-.6632,2.1616,-1.2804;2.6976,-.3953,-1.4678;3.571,-.6273,-1.7896;2.5437,-.929,-.6709; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.2312158019 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 2.115e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.100 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 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.3023 9.4081 9.4241 9.4043 8.7376 0.5617 0.5261 0.5660 8.8847 0.5150 8.8693 0.5698 0.5478 0.5191 8.8531 0.5496 8.8662 0.5414 0.5420 8.8748 0.5308 0.5693 8.9019 0.5465 0.5335 8.8942 0.5083 0.5033 8.8611 0.5633 0.5249 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6977 -0.4081 -0.4241 -0.4043 -0.7376 0.4383 0.4739 0.4340 -0.8847 0.4850 -0.8693 0.4302 0.4522 0.4809 -0.8531 0.4504 -0.8662 0.4586 0.4580 -0.8748 0.4692 0.4307 -0.9019 0.4535 0.4665 -0.8942 0.4917 0.4967 -0.8611 0.4367 0.4751 3.6642 1.0092 0.9702 1.0150 1.8883 0.7862 0.7943 0.8047 1.6916 0.7940 1.6720 0.7973 0.8095 0.7821 1.6951 0.8101 1.7061 0.8089 0.7911 1.6838 0.8030 0.7961 1.6694 0.8134 0.8102 1.6846 0.7880 0.7752 1.7021 0.7917 0.7856 3.6642 1.0092 0.9702 1.0150 1.8883 0.7862 0.7943 0.8047 1.6916 0.7940 1.6720 0.7973 0.8095 0.7821 1.6951 0.8101 1.7061 0.8089 0.7911 1.6838 0.8030 0.7961 1.6694 0.8134 0.8102 1.6846 0.7880 0.7752 1.7021 0.7917 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8742 0.8808 0.8807 0.9190 0.7760 0.1126 0.6757 0.7784 0.2422 0.7143 0.5497 0.7960 0.6765 0.1507 0.7219 0.1627 0.6932 0.7406 0.2153 0.1132 0.6469 0.7937 0.1176 0.6926 0.6461 0.2758 0.5696 0.4971 0.7892 0.6792 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013914872 -1010.461300477337 -7.18778 6.69585 -0.49193 8.55876 -9.95379 -1.39503 -9.81767 10.10519 0.28753 1.50691 3.83025 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7299,-.9474,1.2728;2.0238,-1.4727,1.0175;.1991,-.4648,.0729;-.0858,-2.0099,1.7236;.7691,.1579,2.2;1.0384,-.109,3.0808;-.7393,1.2161,1.9442;-.2778,-1.4528,-2.2895;-1.4277,1.7858,1.5493;-.7318,2.4331,.3669;-2.0248,-2.3731,-.2981;-2.5358,-3.1654,-.1249;-2.056,1.1778,1.1266;-1.3379,-2.3384,.3865;.1197,-.8157,-2.8908;1.0062,-.6684,-2.5291;2.1739,1.9908,.0008;2.4247,1.2596,-.5919;2.0653,1.5748,.8657;-3.0036,.1435,-.2866;-2.7114,-.7962,-.2847;-3.9611,.1377,-.3342;-1.3535,1.3565,-2.2124;-2.0536,.9327,-1.6815;-.7964,.6129,-2.5483;-.2395,2.7289,-.4884;.7365,2.4757,-.3603;-.6637,2.1621,-1.2811;2.6973,-.3958,-1.4679;3.5709,-.6265,-1.79;2.5448,-.929,-.6703; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.1205593535 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 2.117e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7299,-.9474,1.2728;2.0238,-1.4727,1.0175;.1991,-.4648,.0729;-.0858,-2.0099,1.7236;.7691,.1579,2.2;1.0384,-.109,3.0808;-.7393,1.2161,1.9442;-.2778,-1.4528,-2.2895;-1.4277,1.7858,1.5493;-.7318,2.4331,.3669;-2.0248,-2.3731,-.2981;-2.5358,-3.1654,-.1249;-2.056,1.1778,1.1266;-1.3379,-2.3384,.3865;.1197,-.8157,-2.8908;1.0062,-.6684,-2.5291;2.1739,1.9908,.0008;2.4247,1.2596,-.5919;2.0653,1.5748,.8657;-3.0036,.1435,-.2866;-2.7114,-.7962,-.2847;-3.9611,.1377,-.3342;-1.3535,1.3565,-2.2124;-2.0536,.9327,-1.6815;-.7964,.6129,-2.5483;-.2395,2.7289,-.4884;.7365,2.4757,-.3603;-.6637,2.1621,-1.2811;2.6973,-.3958,-1.4679;3.5709,-.6265,-1.79;2.5448,-.929,-.6703; -1010.56187578 1125.12055935 -2135.68243513 -3643.58956244 1507.90712731 -2014.95048877 1004.38861299 2.00614629 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-11.6168 -11.3026 -10.9490 -10.8432 -10.8138 -10.6353 -10.4365 -10.2259 -10.2075 -9.9743 -9.8806 2.2308 2.8912 3.5231 3.7164 4.4135 4.8168 5.3493 5.8846 6.3487 6.6834 7.0129 7.3119 7.5448 8.0955 8.3784 8.6606 9.0669 9.4069 9.7572 10.0283 10.3351 11.0010 13.2774 13.4330 13.7494 15.6250 20.2081 21.3292 22.4216 22.8604 23.0457 23.4656 23.6692 23.9718 24.2584 24.7248 24.7271 25.0002 25.1301 25.3670 25.7234 26.0281 26.3131 26.4377 26.8960 27.0412 27.1506 27.4450 27.6570 28.2588 28.8054 28.9236 29.1992 29.4591 29.8865 30.3287 30.3803 30.6135 31.0877 31.3652 31.6682 31.9879 32.3412 32.6503 32.8956 33.3101 33.7125 34.1695 34.2461 34.5147 35.1138 35.2448 35.4538 35.7679 36.2529 36.7804 37.0976 37.1631 37.5710 37.9018 38.1761 38.2810 38.5501 39.1025 40.1570 40.4780 41.3467 41.7742 45.3606 46.2844 46.6013 46.9583 46.9858 47.0909 47.5235 47.5630 47.7686 47.8477 47.8946 48.0219 48.1169 48.1619 48.2106 48.2342 48.3081 48.5228 48.6059 48.6504 48.7372 48.9522 49.1765 49.3377 49.5360 49.6653 49.9188 50.1707 50.5207 51.1092 51.2456 51.8752 52.0981 52.8171 53.3393 53.8847 53.9143 54.1174 54.4702 55.0893 55.6962 57.3694 63.5951 65.9306 66.2388 66.5207 67.4653 67.7913 67.8925 68.4794 69.0157 69.3821 70.0381 72.2377 72.8503 73.0138 73.2325 73.4407 73.6062 73.9484 74.3865 74.6063 75.0304 77.7224 79.4042 84.3955 88.0666 89.3199 89.5958 270.6843 687.8258 688.6422 690.4873 692.5853 693.3179 694.2148 694.8234 695.6058 698.4554 890.7606 891.2515 899.6752 0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.697924 -0.408180 -0.424113 -0.404240 -0.737712 0.438283 0.473856 0.433935 -0.884665 0.485006 -0.869444 0.430243 0.452276 0.480892 -0.853078 0.450521 -0.866220 0.458541 0.458058 -0.874806 0.469208 0.430713 -0.901889 0.453451 0.466492 -0.894209 0.491753 0.496736 -0.861117 0.436668 0.475118 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3021 9.4082 9.4241 9.4042 8.7377 0.5617 0.5261 0.5661 8.8847 0.5150 8.8694 0.5698 0.5477 0.5191 8.8531 0.5495 8.8662 0.5415 0.5419 8.8748 0.5308 0.5693 8.9019 0.5465 0.5335 8.8942 0.5082 0.5033 8.8611 0.5633 0.5249 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6979 -0.4082 -0.4241 -0.4042 -0.7377 0.4383 0.4739 0.4339 -0.8847 0.4850 -0.8694 0.4302 0.4523 0.4809 -0.8531 0.4505 -0.8662 0.4585 0.4581 -0.8748 0.4692 0.4307 -0.9019 0.4535 0.4665 -0.8942 0.4918 0.4967 -0.8611 0.4367 0.4751 3.6638 1.0091 0.9701 1.0151 1.8882 0.7863 0.7943 0.8047 1.6916 0.7941 1.6718 0.7973 0.8095 0.7822 1.6952 0.8100 1.7060 0.8089 0.7910 1.6838 0.8029 0.7960 1.6694 0.8134 0.8103 1.6846 0.7880 0.7752 1.7021 0.7917 0.7856 3.6638 1.0091 0.9701 1.0151 1.8882 0.7863 0.7943 0.8047 1.6916 0.7941 1.6718 0.7973 0.8095 0.7822 1.6952 0.8100 1.7060 0.8089 0.7910 1.6838 0.8029 0.7960 1.6694 0.8134 0.8103 1.6846 0.7880 0.7752 1.7021 0.7917 0.7856 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8739 0.8808 0.8809 0.9189 0.7760 0.1125 0.6759 0.7784 0.2421 0.7143 0.5498 0.7959 0.6766 0.1506 0.7218 0.1627 0.6932 0.7406 0.2153 0.1133 0.6469 0.7936 0.1176 0.6927 0.6461 0.2758 0.5696 0.4971 0.7892 0.6791 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 24 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013912001 -1010.461319706011 -7.19801 6.70776 -0.49024 8.56929 -9.96073 -1.39144 -9.81853 10.10425 0.28572 1.50269 3.81953 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7298,-.9473,1.2727;2.0233,-1.4733,1.0172;.1988,-.4653,.0726;-.0858,-2.0093,1.7247;.77,.1584,2.1993;1.0396,-.1081,3.0802;-.7394,1.2158,1.9444;-.278,-1.4526,-2.2906;-1.4277,1.7857,1.5495;-.7319,2.4332,.367;-2.0247,-2.373,-.2978;-2.5357,-3.1654,-.1251;-2.0559,1.1779,1.1264;-1.3381,-2.3386,.3869;.1202,-.8149,-2.8908;1.0067,-.669,-2.5285;2.1737,1.9909,.0014;2.4249,1.2602,-.5919;2.0647,1.5741,.8659;-3.0039,.1433,-.2869;-2.7113,-.7961,-.2842;-3.9614,.1371,-.3349;-1.3535,1.3564,-2.2123;-2.0533,.9322,-1.6815;-.7965,.6131,-2.5487;-.2397,2.7292,-.4882;.7364,2.476,-.36;-.6638,2.1624,-1.281;2.6977,-.3953,-1.4675;3.5708,-.6274,-1.7897;2.5437,-.9297,-.671; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.1259324733 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 2.117e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.060 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 4 211.8008096 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F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.1259324733 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 2.117e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 211.8008096 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