Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4713,1.0408,-.8782;2.2232,1.0981,.3333;2.8945,.4204,.4038;-1.3171,-.0129,1.9834;-1.9063,-.4969,2.5658;1.8511,1.2213,1.2402;-.914,-.6684,1.3788;.2956,.4662,-1.1802;1.1185,.7108,-.6232;-1.7747,1.7024,-.1936;-1.8477,1.2009,.6368;-2.5148,1.4242,-.7395;1.0058,1.4035,2.6926;.7454,2.3165,2.8424;.1757,.9017,2.6132;-.0706,-1.0275,-1.2128;.9209,-1.6818,-1.8713;-.1336,-1.4793,.1365;-1.3105,-1.1092,-1.7885; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 567.5096493498 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 1.985e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4713,1.0408,-.8782;2.2232,1.0981,.3333;2.8945,.4204,.4038;-1.3171,-.0129,1.9834;-1.9063,-.4969,2.5658;1.8511,1.2213,1.2402;-.914,-.6684,1.3788;.2956,.4662,-1.1802;1.1185,.7108,-.6232;-1.7747,1.7024,-.1936;-1.8477,1.2009,.6368;-2.5148,1.4242,-.7395;1.0058,1.4035,2.6926;.7454,2.3165,2.8424;.1757,.9017,2.6132;-.0706,-1.0275,-1.2128;.9209,-1.6818,-1.8713;-.1336,-1.4793,.1365;-1.3105,-1.1092,-1.7885; -705.40410898 567.50964935 -1272.91375833 -2108.98141977 836.06766144 -1406.60789705 701.20378807 2.00599016 40.999939120460 40.999939120460 81.999878240921 -44.222205308425 -3.739506742083 -47.961712050508 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8333 -681.3040 -681.1527 -531.5918 -531.4978 -531.2832 -531.0025 -530.9174 -192.1453 -35.5456 -34.2993 -34.1298 -31.8723 -31.5632 -31.2376 -30.9917 -30.6501 -17.8568 -17.7262 -17.4452 -17.1092 -16.9464 -16.8596 -15.8686 -15.1265 -14.8387 -13.9555 -13.7786 -13.0599 -13.0004 -12.6981 -12.5426 -12.2462 -11.7795 -11.6860 -11.5149 -11.3837 -11.2441 -10.9079 -10.8190 -10.6626 2.0967 3.2660 3.5580 3.9606 5.8072 6.4782 6.7538 6.9899 7.6648 7.8076 8.3385 8.8907 9.3347 10.4627 11.1576 12.8359 14.3160 15.3027 21.4042 22.2087 22.6136 23.0271 23.2877 23.9802 24.7337 25.1806 25.2669 25.5397 26.2239 26.5214 27.0652 28.2766 28.5057 29.2810 29.6999 29.9236 30.2011 31.0356 31.1913 31.8007 32.2582 32.6306 32.8393 33.1529 33.5943 33.7644 33.9570 34.3872 34.8110 35.4572 35.8127 35.8682 36.4045 36.7154 37.5194 37.6377 38.1865 40.5902 40.5942 42.3718 45.2650 45.6795 46.1405 46.6639 47.0984 47.2110 47.3583 47.4639 47.6686 47.7039 47.7622 47.9691 48.0557 48.4942 48.6309 49.0494 49.0856 49.3126 51.1508 51.7537 52.4789 52.5624 52.8966 54.1570 55.0989 56.3569 58.9639 66.0230 66.6443 66.8622 67.8986 68.6077 69.0895 69.5425 69.6143 72.1612 72.6341 73.4118 75.0866 75.3849 78.9156 81.5294 88.1006 89.0693 90.1064 270.1941 688.0597 688.7603 692.7455 694.0572 697.4303 890.4033 891.8589 899.8455 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500919 -0.871448 0.442697 -0.880466 0.444279 0.466567 0.484479 -0.801444 0.517559 -0.847467 0.454150 0.445007 -0.855803 0.431017 0.455438 0.738081 -0.341051 -0.416776 -0.365737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4991 8.8714 0.5573 8.8805 0.5557 0.5334 0.5155 8.8014 0.4824 8.8475 0.5458 0.5550 8.8558 0.5690 0.5446 4.2619 9.3411 9.4168 9.3657 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 5.0000 9.0000 9.0000 9.0000 0.5009 -0.8714 0.4427 -0.8805 0.4443 0.4666 0.4845 -0.8014 0.5176 -0.8475 0.4542 0.4450 -0.8558 0.4310 0.4554 0.7381 -0.3411 -0.4168 -0.3657 0.7719 1.6866 0.7863 1.6908 0.7864 0.8069 0.7816 1.8411 0.7555 1.7112 0.8094 0.7860 1.6822 0.7950 0.8092 3.6022 1.0763 0.9903 1.0447 0.7719 1.6866 0.7863 1.6908 0.7864 0.8069 0.7816 1.8411 0.7555 1.7112 0.8094 0.7860 1.6822 0.7950 0.8092 3.6022 1.0763 0.9903 1.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5810 0.1867 0.7848 0.6407 0.2164 0.7841 0.6474 0.1088 0.1131 0.1639 0.1262 0.5323 0.6736 0.6983 0.7818 0.7956 0.6951 1.0420 0.8202 1.0040 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007141365 -705.342052856253 -0.09622 -0.79662 -0.89284 12.73402 -11.64987 1.08414 13.55548 -11.38703 2.16844 2.58354 6.56684 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.473,1.0411,-.875;2.2276,1.0978,.3328;2.8991,.4156,.4003;-1.3179,-.0096,1.984;-1.9065,-.4955,2.5654;1.8546,1.2206,1.2393;-.9197,-.664,1.3736;.2953,.4693,-1.1776;1.1207,.7142,-.6229;-1.7811,1.7015,-.1962;-1.8533,1.206,.6384;-2.5182,1.4127,-.741;1.0049,1.3988,2.691;.752,2.3116,2.8446;.1717,.9029,2.6096;-.0685,-1.0258,-1.2101;.9243,-1.6789,-1.8697;-.1331,-1.4788,.1386;-1.3091,-1.1089,-1.7854; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 567.4638657256 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 1.985e-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 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.473,1.0411,-.875;2.2276,1.0978,.3328;2.8991,.4156,.4003;-1.3179,-.0096,1.984;-1.9065,-.4955,2.5654;1.8546,1.2206,1.2393;-.9197,-.664,1.3736;.2953,.4693,-1.1776;1.1207,.7142,-.6229;-1.7811,1.7015,-.1962;-1.8533,1.206,.6384;-2.5182,1.4127,-.741;1.0049,1.3988,2.691;.752,2.3116,2.8446;.1717,.9029,2.6096;-.0685,-1.0258,-1.2101;.9243,-1.6789,-1.8697;-.1331,-1.4788,.1386;-1.3091,-1.1089,-1.7854; -705.40417697 567.46386573 -1272.86804270 -2108.88722028 836.01917759 -1406.59639891 701.19222194 2.00600685 40.999942733529 40.999942733529 81.999885467057 -44.220814329500 -3.739386799921 -47.960201129421 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8457 -681.3063 -681.1589 -531.5928 -531.5037 -531.2848 -530.9914 -530.9222 -192.1568 -35.5499 -34.3036 -34.1310 -31.8693 -31.5613 -31.2320 -30.9901 -30.6384 -17.8521 -17.7308 -17.4434 -17.0993 -16.9435 -16.8616 -15.8698 -15.1276 -14.8421 -13.9590 -13.7733 -13.0636 -12.9999 -12.7007 -12.5407 -12.2457 -11.7809 -11.6895 -11.5207 -11.3823 -11.2499 -10.9098 -10.8160 -10.6592 2.0978 3.2589 3.5576 3.9571 5.8009 6.4711 6.7346 7.0049 7.6601 7.8006 8.3348 8.8952 9.3307 10.4426 11.1593 12.8301 14.3039 15.2795 21.4028 22.2198 22.6238 23.0239 23.2778 23.9758 24.7078 25.1846 25.2685 25.5356 26.2291 26.5101 27.0555 28.2649 28.5150 29.2905 29.6933 29.9192 30.2012 31.0337 31.1758 31.8062 32.2685 32.6226 32.8500 33.1481 33.6083 33.7637 33.9458 34.3793 34.8001 35.4488 35.8080 35.8609 36.3916 36.7004 37.5202 37.6265 38.1685 40.5883 40.6001 42.3791 45.2464 45.6645 46.1328 46.6673 47.1048 47.2014 47.3585 47.4642 47.6754 47.7035 47.7591 47.9734 48.0548 48.4861 48.6213 49.0458 49.0631 49.3003 51.1449 51.7397 52.4801 52.5568 52.9025 54.1606 55.0919 56.3510 58.9361 65.9856 66.6365 66.9335 67.8696 68.5401 69.0824 69.5291 69.6039 72.1391 72.6893 73.3917 75.0734 75.3754 78.8715 81.5012 88.0923 89.0622 90.0817 270.1586 688.0746 688.7589 692.7526 694.0579 697.4242 890.3955 891.8420 899.8272 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500918 -0.871076 0.442704 -0.880631 0.444286 0.466704 0.484610 -0.801972 0.517507 -0.847054 0.453792 0.445007 -0.856486 0.430917 0.455779 0.739367 -0.341649 -0.416478 -0.366246 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4991 8.8711 0.5573 8.8806 0.5557 0.5333 0.5154 8.8020 0.4825 8.8471 0.5462 0.5550 8.8565 0.5691 0.5442 4.2606 9.3416 9.4165 9.3662 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 5.0000 9.0000 9.0000 9.0000 0.5009 -0.8711 0.4427 -0.8806 0.4443 0.4667 0.4846 -0.8020 0.5175 -0.8471 0.4538 0.4450 -0.8565 0.4309 0.4558 0.7394 -0.3416 -0.4165 -0.3662 0.7720 1.6872 0.7864 1.6907 0.7864 0.8068 0.7814 1.8405 0.7556 1.7117 0.8096 0.7861 1.6814 0.7951 0.8090 3.6006 1.0758 0.9909 1.0441 0.7720 1.6872 0.7864 1.6907 0.7864 0.8068 0.7814 1.8405 0.7556 1.7117 0.8096 0.7861 1.6814 0.7951 0.8090 3.6006 1.0758 0.9909 1.0441 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5810 0.1867 0.7847 0.6406 0.2168 0.7841 0.6469 0.1086 0.1136 0.1637 0.1265 0.5318 0.6733 0.6989 0.7818 0.7956 0.6944 1.0412 0.8204 1.0032 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007142118 -705.342113209447 -0.10807 -0.78098 -0.88904 12.72012 -11.64100 1.07912 13.53470 -11.37095 2.16375 2.57618 6.54814 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4763,1.0449,-.8676;2.239,1.0962,.3308;2.9084,.4064,.3862;-1.3263,.002,1.9806;-1.9055,-.4918,2.5649;1.8647,1.2081,1.2382;-.917,-.6507,1.3738;.295,.4779,-1.169;1.1255,.7227,-.6191;-1.8,1.6986,-.2055;-1.8713,1.2177,.6383;-2.5269,1.3819,-.75;1.0038,1.3865,2.6855;.7649,2.2993,2.8516;.1651,.9002,2.5995;-.0649,-1.0198,-1.2023;.9323,-1.6697,-1.861;-.1352,-1.4741,.145;-1.3053,-1.1055,-1.7803; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 567.5530989000 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 1.987e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4763,1.0449,-.8676;2.239,1.0962,.3308;2.9084,.4064,.3862;-1.3263,.002,1.9806;-1.9055,-.4918,2.5649;1.8647,1.2081,1.2382;-.917,-.6507,1.3738;.295,.4779,-1.169;1.1255,.7227,-.6191;-1.8,1.6986,-.2055;-1.8713,1.2177,.6383;-2.5269,1.3819,-.75;1.0038,1.3865,2.6855;.7649,2.2993,2.8516;.1651,.9002,2.5995;-.0649,-1.0198,-1.2023;.9323,-1.6697,-1.861;-.1352,-1.4741,.145;-1.3053,-1.1055,-1.7803; -705.40428095 567.55309890 -1272.95737985 -2109.06054838 836.10316853 -1406.58159582 701.17731487 2.00602838 40.999948631414 40.999948631414 81.999897262828 -44.218875706915 -3.739251424640 -47.958127131555 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8674 -681.3127 -681.1750 -531.6009 -531.5105 -531.2750 -530.9728 -530.9517 -192.1782 -35.5609 -34.3144 -34.1368 -31.8610 -31.5624 -31.2191 -30.9783 -30.6336 -17.8482 -17.7444 -17.4386 -17.0701 -16.9533 -16.8681 -15.8731 -15.1332 -14.8505 -13.9651 -13.7649 -13.0614 -13.0017 -12.7071 -12.5469 -12.2506 -11.7868 -11.6982 -11.5275 -11.3835 -11.2602 -10.9008 -10.8130 -10.6668 2.1016 3.2451 3.5634 3.9515 5.7950 6.4594 6.7136 7.0229 7.6518 7.7973 8.3316 8.8923 9.3198 10.3994 11.1673 12.8127 14.2737 15.2372 21.3881 22.2451 22.6470 23.0130 23.2546 23.9655 24.6691 25.1927 25.2743 25.5210 26.2419 26.4636 27.0336 28.2586 28.5498 29.2947 29.6832 29.9010 30.1942 31.0442 31.1310 31.8089 32.2963 32.6347 32.8672 33.1362 33.6348 33.7573 33.9307 34.3681 34.7829 35.4263 35.7884 35.8529 36.3805 36.6647 37.5203 37.6157 38.1452 40.5820 40.6165 42.3713 45.2160 45.6310 46.1167 46.6539 47.1093 47.1925 47.3633 47.4797 47.6764 47.7144 47.7726 47.9761 48.0456 48.4734 48.6024 49.0182 49.0439 49.2825 51.1302 51.7226 52.4874 52.5419 52.9139 54.1604 55.0637 56.3376 58.8796 65.9222 66.6152 67.0288 67.8122 68.4717 69.0762 69.4975 69.5866 72.1170 72.7786 73.3508 75.0005 75.4167 78.8050 81.4457 88.0719 89.0424 90.0453 270.1062 688.0817 688.7695 692.7497 694.0453 697.4177 890.3911 891.8059 899.7941 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500897 -0.870519 0.442937 -0.880733 0.444417 0.467108 0.484519 -0.803121 0.517297 -0.846586 0.453844 0.444964 -0.857754 0.431041 0.455721 0.741510 -0.342698 -0.415750 -0.367095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4991 8.8705 0.5571 8.8807 0.5556 0.5329 0.5155 8.8031 0.4827 8.8466 0.5462 0.5550 8.8578 0.5690 0.5443 4.2585 9.3427 9.4157 9.3671 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 5.0000 9.0000 9.0000 9.0000 0.5009 -0.8705 0.4429 -0.8807 0.4444 0.4671 0.4845 -0.8031 0.5173 -0.8466 0.4538 0.4450 -0.8578 0.4310 0.4557 0.7415 -0.3427 -0.4157 -0.3671 0.7722 1.6883 0.7864 1.6910 0.7863 0.8063 0.7814 1.8390 0.7558 1.7126 0.8091 0.7863 1.6794 0.7950 0.8094 3.5979 1.0747 0.9922 1.0430 0.7722 1.6883 0.7864 1.6910 0.7863 0.8063 0.7814 1.8390 0.7558 1.7126 0.8091 0.7863 1.6794 0.7950 0.8094 3.5979 1.0747 0.9922 1.0430 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5812 0.1867 0.7844 0.6405 0.2181 0.7840 0.6463 0.1074 0.1153 0.1631 0.1270 0.5306 0.6724 0.6999 0.7816 0.7955 0.6930 1.0398 0.8211 1.0017 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007148017 -705.342162214923 -0.11451 -0.74669 -0.86120 12.65886 -11.60595 1.05290 13.48430 -11.31839 2.16591 2.55762 6.50096 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4784,1.0484,-.8655;2.2438,1.0943,.3287;2.9101,.4023,.3806;-1.3272,.0064,1.9824;-1.9052,-.4878,2.5677;1.8706,1.2051,1.2366;-.9269,-.6454,1.3689;.2945,.4825,-1.1648;1.1262,.7281,-.617;-1.8098,1.6959,-.2098;-1.8801,1.2168,.6347;-2.5299,1.3674,-.7567;1.0062,1.3787,2.6826;.7754,2.2926,2.8566;.1636,.899,2.5959;-.063,-1.016,-1.198;.9373,-1.664,-1.8539;-.1353,-1.4693,.1494;-1.302,-1.1042,-1.7788; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 567.7195830235 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 1.982e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4784,1.0484,-.8655;2.2438,1.0943,.3287;2.9101,.4023,.3806;-1.3272,.0064,1.9824;-1.9052,-.4878,2.5677;1.8706,1.2051,1.2366;-.9269,-.6454,1.3689;.2945,.4825,-1.1648;1.1262,.7281,-.617;-1.8098,1.6959,-.2098;-1.8801,1.2168,.6347;-2.5299,1.3674,-.7567;1.0062,1.3787,2.6826;.7754,2.2926,2.8566;.1636,.899,2.5959;-.063,-1.016,-1.198;.9373,-1.664,-1.8539;-.1353,-1.4693,.1494;-1.302,-1.1042,-1.7788; -705.40436306 567.71958302 -1273.12394608 -2109.38736361 836.26341752 -1406.58253299 701.17816993 2.00602727 40.999955035921 40.999955035921 81.999910071842 -44.219004579129 -3.739308841269 -47.958313420398 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8778 -681.3224 -681.1803 -531.5969 -531.5122 -531.2758 -530.9592 -530.9509 -192.1853 -35.5696 -34.3236 -34.1439 -31.8619 -31.5620 -31.2174 -30.9720 -30.6318 -17.8487 -17.7548 -17.4395 -17.0633 -16.9501 -16.8703 -15.8751 -15.1406 -14.8584 -13.9627 -13.7630 -13.0676 -13.0033 -12.7130 -12.5435 -12.2536 -11.7925 -11.7046 -11.5321 -11.3808 -11.2681 -10.9019 -10.8056 -10.6647 2.1074 3.2473 3.5640 3.9577 5.7998 6.4571 6.7050 7.0375 7.6539 7.7959 8.3381 8.8978 9.3281 10.4000 11.1659 12.8095 14.2753 15.2281 21.3832 22.2538 22.6555 23.0123 23.2432 23.9512 24.6729 25.2013 25.2742 25.5196 26.2375 26.4449 27.0418 28.2642 28.5563 29.3066 29.6821 29.9075 30.1998 31.0385 31.1329 31.8052 32.3144 32.6291 32.8720 33.1309 33.6457 33.7624 33.9215 34.3717 34.7687 35.4130 35.7736 35.8578 36.3850 36.6501 37.5070 37.6100 38.1506 40.5781 40.6365 42.3880 45.2145 45.6209 46.1059 46.6683 47.1148 47.1886 47.3610 47.4755 47.6788 47.7276 47.7719 47.9811 48.0517 48.4677 48.6098 49.0066 49.0446 49.2766 51.1282 51.7213 52.4806 52.5498 52.9255 54.1616 55.0766 56.3464 58.8671 65.8976 66.6153 67.0789 67.8014 68.4918 69.0977 69.4982 69.5966 72.1137 72.7898 73.3782 75.0128 75.4412 78.8078 81.4467 88.0823 89.0309 90.0446 270.0972 688.1039 688.7811 692.7760 694.0483 697.4197 890.3884 891.8045 899.7954 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500685 -0.870613 0.443216 -0.880805 0.444300 0.467349 0.484655 -0.803463 0.517521 -0.846081 0.453481 0.444919 -0.858262 0.430751 0.456124 0.741759 -0.342712 -0.415535 -0.367291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4993 8.8706 0.5568 8.8808 0.5557 0.5327 0.5153 8.8035 0.4825 8.8461 0.5465 0.5551 8.8583 0.5692 0.5439 4.2582 9.3427 9.4155 9.3673 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 5.0000 9.0000 9.0000 9.0000 0.5007 -0.8706 0.4432 -0.8808 0.4443 0.4673 0.4847 -0.8035 0.5175 -0.8461 0.4535 0.4449 -0.8583 0.4308 0.4561 0.7418 -0.3427 -0.4155 -0.3673 0.7725 1.6885 0.7861 1.6909 0.7864 0.8061 0.7812 1.8385 0.7555 1.7132 0.8094 0.7864 1.6787 0.7952 0.8091 3.5976 1.0747 0.9926 1.0429 0.7725 1.6885 0.7861 1.6909 0.7864 0.8061 0.7812 1.8385 0.7555 1.7132 0.8094 0.7864 1.6787 0.7952 0.8091 3.5976 1.0747 0.9926 1.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5815 0.1867 0.7841 0.6404 0.2185 0.7841 0.6458 0.1071 0.1159 0.1630 0.1273 0.5299 0.6722 0.7005 0.7815 0.7957 0.6921 1.0398 0.8211 1.0013 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007151263 -705.342199591759 -0.13329 -0.72704 -0.86033 12.62625 -11.58087 1.04538 13.44761 -11.29009 2.15753 2.54714 6.47431 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4803,1.0553,-.864;2.2488,1.0923,.3256;2.9103,.3981,.3719;-1.3321,.0133,1.9834;-1.9047,-.481,2.5738;1.8779,1.1996,1.2349;-.9332,-.639,1.3702;.2939,.4893,-1.1594;1.1264,.735,-.613;-1.8252,1.6904,-.2198;-1.8944,1.2165,.6272;-2.5353,1.3455,-.7693;1.0124,1.3659,2.6801;.7915,2.281,2.865;.1643,.8957,2.5902;-.0607,-1.0095,-1.1921;.944,-1.6561,-1.8416;-.1377,-1.4609,.1555;-1.2963,-1.1006,-1.7792; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.0101806546 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 1.977e-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 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4803,1.0553,-.864;2.2488,1.0923,.3256;2.9103,.3981,.3719;-1.3321,.0133,1.9834;-1.9047,-.481,2.5738;1.8779,1.1996,1.2349;-.9332,-.639,1.3702;.2939,.4893,-1.1594;1.1264,.735,-.613;-1.8252,1.6904,-.2198;-1.8944,1.2165,.6272;-2.5353,1.3455,-.7693;1.0124,1.3659,2.6801;.7915,2.281,2.865;.1643,.8957,2.5902;-.0607,-1.0095,-1.1921;.944,-1.6561,-1.8416;-.1377,-1.4609,.1555;-1.2963,-1.1006,-1.7792; -705.40446180 568.01018065 -1273.41464245 -2109.96266987 836.54802741 -1406.59001209 701.18555029 2.00601683 40.999962382575 40.999962382575 81.999924765151 -44.219944899217 -3.739461977895 -47.959406877113 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8808 -681.3288 -681.1861 -531.5907 -531.5092 -531.2693 -530.9617 -530.9454 -192.1861 -35.5767 -34.3306 -34.1520 -31.8633 -31.5596 -31.2191 -30.9682 -30.6374 -17.8510 -17.7679 -17.4405 -17.0574 -16.9553 -16.8731 -15.8761 -15.1486 -14.8650 -13.9562 -13.7631 -13.0669 -13.0058 -12.7178 -12.5465 -12.2586 -11.7976 -11.7102 -11.5328 -11.3774 -11.2725 -10.8971 -10.8053 -10.6664 2.1156 3.2510 3.5716 3.9648 5.8125 6.4579 6.7003 7.0445 7.6612 7.8036 8.3473 8.8986 9.3421 10.4090 11.1677 12.8028 14.2809 15.2309 21.3778 22.2608 22.6677 23.0141 23.2329 23.9344 24.6830 25.2141 25.2705 25.5188 26.2330 26.4172 27.0567 28.2734 28.5721 29.3126 29.6742 29.9110 30.1967 31.0356 31.1353 31.7904 32.3458 32.6330 32.8738 33.1249 33.6595 33.7716 33.9161 34.3801 34.7584 35.3952 35.7559 35.8688 36.4060 36.6390 37.4961 37.6157 38.1715 40.5673 40.6707 42.4008 45.2166 45.6287 46.1049 46.6766 47.1182 47.1992 47.3642 47.4792 47.6718 47.7362 47.7765 47.9837 48.0503 48.4628 48.6212 49.0057 49.0490 49.2767 51.1263 51.7276 52.4736 52.5638 52.9453 54.1589 55.0917 56.3614 58.8773 65.8667 66.6320 67.1076 67.8045 68.5372 69.1144 69.5019 69.6081 72.1292 72.7881 73.4218 75.0234 75.4874 78.8448 81.4753 88.0922 89.0263 90.0604 270.1127 688.1147 688.7980 692.7778 694.0562 697.4330 890.3943 891.8132 899.8056 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500550 -0.870564 0.443556 -0.880787 0.444155 0.467517 0.484613 -0.803579 0.517747 -0.845790 0.453402 0.445045 -0.858717 0.430640 0.456183 0.741149 -0.342487 -0.415462 -0.367169 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4995 8.8706 0.5564 8.8808 0.5558 0.5325 0.5154 8.8036 0.4823 8.8458 0.5466 0.5550 8.8587 0.5694 0.5438 4.2589 9.3425 9.4155 9.3672 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 5.0000 9.0000 9.0000 9.0000 0.5005 -0.8706 0.4436 -0.8808 0.4442 0.4675 0.4846 -0.8036 0.5177 -0.8458 0.4534 0.4450 -0.8587 0.4306 0.4562 0.7411 -0.3425 -0.4155 -0.3672 0.7726 1.6890 0.7858 1.6908 0.7865 0.8059 0.7811 1.8381 0.7553 1.7136 0.8093 0.7864 1.6780 0.7954 0.8092 3.5983 1.0748 0.9926 1.0431 0.7726 1.6890 0.7858 1.6908 0.7865 0.8059 0.7811 1.8381 0.7553 1.7136 0.8093 0.7864 1.6780 0.7954 0.8092 3.5983 1.0748 0.9926 1.0431 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5820 0.1863 0.7838 0.6402 0.2192 0.7842 0.6456 0.1063 0.1167 0.1630 0.1275 0.5289 0.6725 0.7014 0.7812 0.7958 0.6913 1.0399 0.8210 1.0012 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007155408 -705.342241527934 -0.14934 -0.70107 -0.85040 12.57215 -11.53544 1.03671 13.40308 -11.24855 2.15452 2.53770 6.45032 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4851,1.0653,-.8642;2.2538,1.0913,.3226;2.9083,.3913,.3536;-1.339,.026,1.9866;-1.9041,-.466,2.5864;1.8874,1.184,1.2356;-.9425,-.6289,1.3752;.2923,.5004,-1.1528;1.1251,.7479,-.6072;-1.85,1.6812,-.2379;-1.9174,1.2166,.6138;-2.5431,1.3098,-.7925;1.0255,1.347,2.6805;.8145,2.262,2.8781;.1718,.8873,2.5855;-.0562,-.9984,-1.1841;.9565,-1.6432,-1.8221;-.1424,-1.4466,.1646;-1.2855,-1.0963,-1.7823; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.3153183087 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 1.975e-02 Time for diagonalization 0.008 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 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4851,1.0653,-.8642;2.2538,1.0913,.3226;2.9083,.3913,.3536;-1.339,.026,1.9866;-1.9041,-.466,2.5864;1.8874,1.184,1.2356;-.9425,-.6289,1.3752;.2923,.5004,-1.1528;1.1251,.7479,-.6072;-1.85,1.6812,-.2379;-1.9174,1.2166,.6138;-2.5431,1.3098,-.7925;1.0255,1.347,2.6805;.8145,2.262,2.8781;.1718,.8873,2.5855;-.0562,-.9984,-1.1841;.9565,-1.6432,-1.8221;-.1424,-1.4466,.1646;-1.2855,-1.0963,-1.7823; -705.40456030 568.31531831 -1273.71987861 -2110.56270493 836.84282632 -1406.59597351 701.19141321 2.00600855 40.999972256301 40.999972256301 81.999944512603 -44.220592874296 -3.739591959964 -47.960184834260 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8835 -681.3399 -681.1965 -531.5752 -531.5119 -531.2666 -530.9589 -530.9545 -192.1891 -35.5855 -34.3398 -34.1649 -31.8680 -31.5509 -31.2221 -30.9662 -30.6448 -17.8540 -17.7882 -17.4426 -17.0495 -16.9645 -16.8691 -15.8787 -15.1613 -14.8735 -13.9406 -13.7630 -13.0651 -13.0103 -12.7252 -12.5543 -12.2706 -11.8083 -11.7198 -11.5367 -11.3719 -11.2781 -10.8925 -10.8051 -10.6737 2.1246 3.2503 3.5765 3.9723 5.8238 6.4501 6.6857 7.0442 7.6722 7.8128 8.3545 8.8951 9.3566 10.4135 11.1690 12.7822 14.2833 15.2323 21.3652 22.2728 22.6889 23.0204 23.2194 23.9074 24.6802 25.2223 25.2537 25.5185 26.2305 26.3915 27.0623 28.2937 28.6005 29.3147 29.6549 29.9098 30.1803 31.0342 31.1405 31.7426 32.3795 32.6466 32.8806 33.1153 33.6727 33.7809 33.9026 34.3896 34.7405 35.3679 35.7349 35.8774 36.4351 36.6218 37.4808 37.6190 38.1986 40.5458 40.7106 42.4065 45.2093 45.6458 46.0997 46.6832 47.1210 47.2294 47.3725 47.4860 47.6592 47.7406 47.7793 47.9814 48.0473 48.4537 48.6272 49.0030 49.0485 49.2721 51.1222 51.7340 52.4616 52.5768 52.9795 54.1396 55.1132 56.3783 58.9085 65.7890 66.6484 67.1268 67.8101 68.5694 69.1271 69.5025 69.6075 72.1273 72.8080 73.4623 75.0067 75.5052 78.8725 81.5259 88.0825 89.0208 90.0746 270.1334 688.1202 688.8090 692.7565 694.0702 697.4474 890.3925 891.8232 899.8091 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500453 -0.870400 0.443954 -0.880493 0.443781 0.467867 0.484246 -0.803377 0.517865 -0.845277 0.453297 0.445335 -0.858856 0.430660 0.455907 0.739982 -0.342337 -0.415740 -0.366867 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4995 8.8704 0.5560 8.8805 0.5562 0.5321 0.5158 8.8034 0.4821 8.8453 0.5467 0.5547 8.8589 0.5693 0.5441 4.2600 9.3423 9.4157 9.3669 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 5.0000 9.0000 9.0000 9.0000 0.5005 -0.8704 0.4440 -0.8805 0.4438 0.4679 0.4842 -0.8034 0.5179 -0.8453 0.4533 0.4453 -0.8589 0.4307 0.4559 0.7400 -0.3423 -0.4157 -0.3669 0.7727 1.6898 0.7855 1.6907 0.7868 0.8055 0.7813 1.8380 0.7550 1.7144 0.8092 0.7865 1.6776 0.7954 0.8097 3.5998 1.0749 0.9920 1.0435 0.7727 1.6898 0.7855 1.6907 0.7868 0.8055 0.7813 1.8380 0.7550 1.7144 0.8092 0.7865 1.6776 0.7954 0.8097 3.5998 1.0749 0.9920 1.0435 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5824 0.1860 0.7834 0.6395 0.2207 0.7845 0.6458 0.1048 0.1179 0.1633 0.1274 0.5272 0.6738 0.7029 0.7806 0.7958 0.6906 1.0399 0.8205 1.0012 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007158687 -705.342280737677 -0.18292 -0.65548 -0.83839 12.47697 -11.46020 1.01677 13.33834 -11.19171 2.14663 2.51888 6.40248 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4873,1.0659,-.866;2.2526,1.0918,.3224;2.9046,.3885,.3507;-1.3405,.0296,1.9879;-1.9046,-.4605,2.59;1.8887,1.185,1.2364;-.9427,-.6268,1.3788;.2914,.5024,-1.1534;1.1236,.7511,-.6066;-1.8549,1.6782,-.2436;-1.9224,1.2174,.6102;-2.5456,1.3035,-.7976;1.0303,1.3413,2.6833;.8213,2.2563,2.8813;.1752,.8845,2.5876;-.0545,-.9964,-1.1838;.9605,-1.6407,-1.8186;-.144,-1.4434,.1655;-1.282,-1.0969,-1.7851; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.3005672815 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 1.979e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4873,1.0659,-.866;2.2526,1.0918,.3224;2.9046,.3885,.3507;-1.3405,.0296,1.9879;-1.9046,-.4605,2.59;1.8887,1.185,1.2364;-.9427,-.6268,1.3788;.2914,.5024,-1.1534;1.1236,.7511,-.6066;-1.8549,1.6782,-.2436;-1.9224,1.2174,.6102;-2.5456,1.3035,-.7976;1.0303,1.3413,2.6833;.8213,2.2563,2.8813;.1752,.8845,2.5876;-.0545,-.9964,-1.1838;.9605,-1.6407,-1.8186;-.144,-1.4434,.1655;-1.282,-1.0969,-1.7851; -705.40455696 568.30056728 -1273.70512424 -2110.53511040 836.82998617 -1406.59698129 701.19242434 2.00600710 40.999973089885 40.999973089885 81.999946179770 -44.220732441875 -3.739597968806 -47.960330410682 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8788 -681.3360 -681.1938 -531.5770 -531.5082 -531.2614 -530.9660 -530.9560 -192.1851 -35.5804 -34.3352 -34.1619 -31.8676 -31.5496 -31.2262 -30.9707 -30.6462 -17.8535 -17.7878 -17.4413 -17.0548 -16.9640 -16.8727 -15.8759 -15.1584 -14.8692 -13.9370 -13.7635 -13.0625 -13.0097 -12.7227 -12.5580 -12.2702 -11.8063 -11.7168 -11.5348 -11.3717 -11.2753 -10.8915 -10.8102 -10.6732 2.1258 3.2480 3.5800 3.9718 5.8266 6.4495 6.6801 7.0385 7.6757 7.8162 8.3540 8.8968 9.3599 10.4140 11.1727 12.7770 14.2821 15.2347 21.3612 22.2740 22.6909 23.0276 23.2202 23.9072 24.6732 25.2226 25.2518 25.5211 26.2256 26.3931 27.0618 28.2929 28.6124 29.3135 29.6464 29.9094 30.1706 31.0287 31.1410 31.7298 32.3876 32.6505 32.8816 33.1190 33.6733 33.7896 33.9008 34.3882 34.7415 35.3676 35.7362 35.8831 36.4429 36.6243 37.4853 37.6218 38.2022 40.5451 40.7086 42.4014 45.2084 45.6567 46.0980 46.6835 47.1190 47.2378 47.3744 47.4864 47.6535 47.7323 47.7770 47.9813 48.0418 48.4537 48.6287 49.0067 49.0485 49.2713 51.1206 51.7314 52.4605 52.5804 52.9806 54.1358 55.1129 56.3797 58.9281 65.7780 66.6549 67.1213 67.8186 68.5397 69.1173 69.5014 69.6025 72.1391 72.8069 73.4752 75.0226 75.4777 78.8788 81.5465 88.0686 89.0279 90.0737 270.1410 688.1098 688.8058 692.7340 694.0719 697.4575 890.3895 891.8270 899.8072 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500587 -0.870371 0.444085 -0.880450 0.443721 0.467879 0.484112 -0.803109 0.517825 -0.845170 0.453315 0.445469 -0.858654 0.430650 0.455766 0.739648 -0.342506 -0.416058 -0.366738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4994 8.8704 0.5559 8.8805 0.5563 0.5321 0.5159 8.8031 0.4822 8.8452 0.5467 0.5545 8.8587 0.5694 0.5442 4.2604 9.3425 9.4161 9.3667 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 5.0000 9.0000 9.0000 9.0000 0.5006 -0.8704 0.4441 -0.8805 0.4437 0.4679 0.4841 -0.8031 0.5178 -0.8452 0.4533 0.4455 -0.8587 0.4306 0.4558 0.7396 -0.3425 -0.4161 -0.3667 0.7725 1.6899 0.7854 1.6905 0.7869 0.8055 0.7814 1.8384 0.7550 1.7146 0.8091 0.7864 1.6780 0.7953 0.8099 3.6003 1.0746 0.9915 1.0436 0.7725 1.6899 0.7854 1.6905 0.7869 0.8055 0.7814 1.8384 0.7550 1.7146 0.8091 0.7864 1.6780 0.7953 0.8099 3.6003 1.0746 0.9915 1.0436 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5824 0.1859 0.7833 0.6393 0.2209 0.7846 0.6461 0.1043 0.1180 0.1635 0.1272 0.5269 0.6745 0.7033 0.7804 0.7958 0.6908 1.0396 0.8203 1.0013 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007156574 -705.342291389505 -0.19625 -0.64271 -0.83896 12.46375 -11.44414 1.01961 13.33698 -11.18731 2.14967 2.52280 6.41246 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4936,1.0662,-.8696;2.249,1.0933,.3225;2.897,.3835,.3401;-1.3423,.0394,1.9926;-1.9062,-.4468,2.5976;1.8887,1.1783,1.2391;-.9466,-.6194,1.3841;.2892,.5075,-1.1556;1.1199,.7588,-.6058;-1.8672,1.6724,-.2566;-1.9319,1.2209,.6024;-2.551,1.2833,-.8095;1.0416,1.3292,2.6913;.8394,2.2446,2.8932;.1824,.881,2.5935;-.0499,-.9917,-1.1837;.9712,-1.6346,-1.8115;-.1468,-1.4357,.1671;-1.2731,-1.0997,-1.7922; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.1366095639 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 1.985e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4936,1.0662,-.8696;2.249,1.0933,.3225;2.897,.3835,.3401;-1.3423,.0394,1.9926;-1.9062,-.4468,2.5976;1.8887,1.1783,1.2391;-.9466,-.6194,1.3841;.2892,.5075,-1.1556;1.1199,.7588,-.6058;-1.8672,1.6724,-.2566;-1.9319,1.2209,.6024;-2.551,1.2833,-.8095;1.0416,1.3292,2.6913;.8394,2.2446,2.8932;.1824,.881,2.5935;-.0499,-.9917,-1.1837;.9712,-1.6346,-1.8115;-.1468,-1.4357,.1671;-1.2731,-1.0997,-1.7922; -705.40453426 568.13660956 -1273.54114382 -2110.20637741 836.66523358 -1406.59056520 701.18603094 2.00601624 40.999975146466 40.999975146466 81.999950292932 -44.219781527902 -3.739477895492 -47.959259423395 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8727 -681.3338 -681.1947 -531.5790 -531.5095 -531.2706 -530.9752 -530.9674 -192.1848 -35.5724 -34.3290 -34.1584 -31.8696 -31.5481 -31.2318 -30.9776 -30.6460 -17.8527 -17.7899 -17.4397 -17.0596 -16.9614 -16.8733 -15.8728 -15.1557 -14.8630 -13.9304 -13.7641 -13.0651 -13.0104 -12.7209 -12.5643 -12.2736 -11.8064 -11.7146 -11.5370 -11.3730 -11.2743 -10.8965 -10.8154 -10.6771 2.1217 3.2365 3.5740 3.9651 5.8210 6.4390 6.6562 7.0286 7.6783 7.8176 8.3486 8.8967 9.3622 10.4055 11.1785 12.7621 14.2702 15.2272 21.3495 22.2794 22.6924 23.0358 23.2193 23.8988 24.6549 25.2144 25.2490 25.5204 26.2177 26.3837 27.0579 28.3006 28.6319 29.3116 29.6235 29.9073 30.1464 31.0170 31.1411 31.6949 32.3965 32.6607 32.8838 33.1258 33.6729 33.7909 33.8926 34.3784 34.7419 35.3660 35.7375 35.8858 36.4505 36.6182 37.4890 37.6156 38.1922 40.5432 40.6869 42.3835 45.1960 45.6688 46.0819 46.6845 47.1164 47.2464 47.3751 47.4845 47.6433 47.7218 47.7648 47.9774 48.0341 48.4486 48.6241 49.0010 49.0407 49.2572 51.1134 51.7268 52.4598 52.5778 52.9823 54.1277 55.1101 56.3757 58.9591 65.7178 66.6508 67.1107 67.8257 68.4835 69.0965 69.4944 69.5846 72.1190 72.8014 73.4830 75.0214 75.3883 78.8663 81.5766 88.0321 89.0357 90.0529 270.1368 688.0899 688.7909 692.6942 694.0874 697.4793 890.3717 891.8245 899.7916 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500692 -0.870147 0.444287 -0.880196 0.443624 0.467940 0.483679 -0.802570 0.517650 -0.844681 0.453148 0.445797 -0.858191 0.430661 0.455551 0.739305 -0.343198 -0.416723 -0.366627 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4993 8.8701 0.5557 8.8802 0.5564 0.5321 0.5163 8.8026 0.4824 8.8447 0.5469 0.5542 8.8582 0.5693 0.5444 4.2607 9.3432 9.4167 9.3666 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 5.0000 9.0000 9.0000 9.0000 0.5007 -0.8701 0.4443 -0.8802 0.4436 0.4679 0.4837 -0.8026 0.5176 -0.8447 0.4531 0.4458 -0.8582 0.4307 0.4556 0.7393 -0.3432 -0.4167 -0.3666 0.7723 1.6905 0.7852 1.6903 0.7869 0.8055 0.7817 1.8391 0.7550 1.7154 0.8091 0.7862 1.6787 0.7953 0.8101 3.6009 1.0738 0.9906 1.0437 0.7723 1.6905 0.7852 1.6903 0.7869 0.8055 0.7817 1.8391 0.7550 1.7154 0.8091 0.7862 1.6787 0.7953 0.8101 3.6009 1.0738 0.9906 1.0437 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5820 0.1862 0.7831 0.6386 0.2219 0.7846 0.6470 0.1034 0.1181 0.1641 0.1266 0.5260 0.6763 0.7042 0.7799 0.7958 0.6909 1.0387 0.8199 1.0013 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007151448 -705.342300616445 -0.23536 -0.60694 -0.84231 12.42829 -11.41030 1.01799 13.33631 -11.18258 2.15373 2.52673 6.42243 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8945,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8096;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.1105518714 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 1.987e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8945,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8096;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; -705.40452948 568.11055187 -1273.51508135 -2110.15855340 836.64347206 -1406.59139462 701.18686514 2.00601504 40.999976788348 40.999976788348 81.999953576697 -44.219920390549 -3.739483836217 -47.959404226767 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8688 -681.3300 -681.1909 -531.5811 -531.5063 -531.2689 -530.9780 -530.9620 -192.1810 -35.5677 -34.3251 -34.1537 -31.8680 -31.5501 -31.2336 -30.9778 -30.6465 -17.8506 -17.7878 -17.4373 -17.0597 -16.9632 -16.8735 -15.8697 -15.1521 -14.8588 -13.9294 -13.7659 -13.0658 -13.0086 -12.7181 -12.5638 -12.2706 -11.8026 -11.7105 -11.5351 -11.3733 -11.2716 -10.8955 -10.8149 -10.6765 2.1222 3.2375 3.5737 3.9663 5.8226 6.4392 6.6565 7.0292 7.6804 7.8206 8.3509 8.8993 9.3683 10.4078 11.1822 12.7647 14.2686 15.2288 21.3449 22.2851 22.6910 23.0355 23.2192 23.8985 24.6621 25.2198 25.2534 25.5205 26.2171 26.3732 27.0645 28.3076 28.6419 29.3147 29.6221 29.9086 30.1365 31.0176 31.1443 31.6999 32.4012 32.6667 32.8822 33.1319 33.6722 33.7898 33.8920 34.3764 34.7465 35.3691 35.7411 35.8885 36.4549 36.6194 37.4906 37.6155 38.1926 40.5433 40.6803 42.3781 45.1987 45.6734 46.0771 46.6880 47.1151 47.2441 47.3732 47.4823 47.6432 47.7235 47.7635 47.9787 48.0344 48.4496 48.6330 49.0031 49.0418 49.2562 51.1141 51.7317 52.4635 52.5822 52.9809 54.1269 55.1093 56.3756 58.9657 65.7181 66.6592 67.1115 67.8298 68.4941 69.0911 69.4946 69.5853 72.1269 72.7860 73.4968 75.0355 75.3731 78.8740 81.5865 88.0333 89.0395 90.0494 270.1406 688.0840 688.7910 692.6896 694.0929 697.4867 890.3720 891.8263 899.7929 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.500756 -0.870223 0.444382 -0.880014 0.443570 0.467952 0.483575 -0.802504 0.517756 -0.844599 0.453147 0.445773 -0.858211 0.430648 0.455591 0.739189 -0.343404 -0.416782 -0.366604 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4992 8.8702 0.5556 8.8800 0.5564 0.5320 0.5164 8.8025 0.4822 8.8446 0.5469 0.5542 8.8582 0.5694 0.5444 4.2608 9.3434 9.4168 9.3666 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 5.0000 9.0000 9.0000 9.0000 0.5008 -0.8702 0.4444 -0.8800 0.4436 0.4680 0.4836 -0.8025 0.5178 -0.8446 0.4531 0.4458 -0.8582 0.4306 0.4556 0.7392 -0.3434 -0.4168 -0.3666 0.7722 1.6904 0.7852 1.6905 0.7870 0.8055 0.7819 1.8393 0.7547 1.7154 0.8091 0.7862 1.6787 0.7953 0.8100 3.6011 1.0735 0.9905 1.0437 0.7722 1.6904 0.7852 1.6905 0.7870 0.8055 0.7819 1.8393 0.7547 1.7154 0.8091 0.7862 1.6787 0.7953 0.8100 3.6011 1.0735 0.9905 1.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5821 0.1860 0.7830 0.6386 0.2217 0.7847 0.6474 0.1032 0.1181 0.1642 0.1263 0.5260 0.6765 0.7044 0.7800 0.7958 0.6908 1.0384 0.8201 1.0014 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 6 17 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007149470 -705.342302973235 -0.24883 -0.59545 -0.84428 12.42782 -11.40502 1.02281 13.34561 -11.18495 2.16066 2.53523 6.44405 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8945,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8096;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 568.1105518714 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 1.987e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8945,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8096;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; 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