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:1.9947,-.0578,.6554;.2221,2.3822,.5965;-.193,2.7257,1.3912;-3.2378,.5837,.3911;-3.9614,.0872,.0052;-.4809,2.385,-.1168;-2.5639,-.0721,.6162;1.014,.0277,.8065;.6999,1.0176,.7394;-1.6479,2.1131,-1.2064;-2.3397,1.638,-.6985;-1.268,1.4416,-1.7807;3.5295,-.5438,.3177;3.621,-.5677,-.639;3.4858,-1.4675,.5856;.2094,-1.0147,.0142;.0234,-.5518,-1.28;.9391,-2.1782,.0388;-1.0071,-1.1439,.6754; 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 558.6331904184 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 2.055e-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:1.9947,-.0578,.6554;.2221,2.3822,.5965;-.193,2.7257,1.3912;-3.2378,.5837,.3911;-3.9614,.0872,.0052;-.4809,2.385,-.1168;-2.5639,-.0721,.6162;1.014,.0277,.8065;.6999,1.0176,.7394;-1.6479,2.1131,-1.2064;-2.3397,1.638,-.6985;-1.268,1.4416,-1.7807;3.5295,-.5438,.3177;3.621,-.5677,-.639;3.4858,-1.4675,.5856;.2094,-1.0147,.0142;.0234,-.5518,-1.28;.9391,-2.1782,.0388;-1.0071,-1.1439,.6754; -705.39964773 558.63319042 -1264.03283815 -2091.48912215 827.45628399 -1406.59627460 701.19662686 2.00599407 41.000052358527 41.000052358527 82.000104717055 -44.219724868665 -3.737025272198 -47.956750140863 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7191 -681.5193 -681.4578 -531.7264 -531.5274 -530.8787 -530.6667 -530.3857 -192.2848 -35.6403 -34.4000 -34.2676 -31.9754 -31.5191 -30.9057 -30.6834 -30.1626 -17.9626 -17.7377 -17.4037 -16.7791 -16.6613 -16.2183 -15.8839 -15.2787 -15.0082 -13.8415 -13.4838 -12.9460 -12.8392 -12.7601 -12.4605 -12.1958 -12.1053 -11.8081 -11.4984 -11.3915 -11.1511 -10.7631 -10.4107 -10.1444 2.4590 2.9003 3.7864 4.6092 4.7857 5.8534 6.5811 7.2182 7.8341 8.1425 8.5550 8.7800 9.8397 10.2790 10.8455 13.0404 14.2537 15.0188 21.6262 22.1700 22.3593 23.2656 23.5870 23.6612 24.9226 25.1280 25.5483 25.8919 26.5022 26.7856 27.0225 27.7591 28.2286 29.3433 29.9071 30.1881 30.3495 30.8035 31.3160 31.5696 31.8109 32.0887 32.4746 33.1196 33.4294 33.9664 34.0951 34.3909 34.8398 35.1618 35.3593 36.2661 36.6312 37.0092 37.4856 37.6324 39.0650 39.8640 40.8319 41.8042 45.2542 45.5919 45.8342 46.7847 47.2176 47.3539 47.5419 47.7223 47.8610 47.9433 48.1638 48.3484 48.4306 48.6023 48.9301 48.9735 49.3053 49.3948 50.0669 51.4945 52.2055 52.9249 53.3309 53.5698 54.7627 56.6142 58.8739 63.7908 66.7164 66.9930 67.2148 68.1578 68.7438 69.4623 70.0108 71.7020 73.5005 73.9793 74.4745 75.5801 79.4155 81.6139 88.5783 88.9581 89.3174 270.2499 687.5462 688.7099 691.7721 695.0704 697.5220 890.5417 891.5510 899.6564 -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 0.506782 -0.875376 0.437335 -0.854957 0.429411 0.474758 0.462058 -0.809858 0.516410 -0.867138 0.456604 0.438723 -0.810083 0.448449 0.453384 0.731940 -0.385162 -0.370783 -0.382497 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 0.4932 8.8754 0.5627 8.8550 0.5706 0.5252 0.5379 8.8099 0.4836 8.8671 0.5434 0.5613 8.8101 0.5516 0.5466 4.2681 9.3852 9.3708 9.3825 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 0.5068 -0.8754 0.4373 -0.8550 0.4294 0.4748 0.4621 -0.8099 0.5164 -0.8671 0.4566 0.4387 -0.8101 0.4484 0.4534 0.7319 -0.3852 -0.3708 -0.3825 0.7621 1.6834 0.7909 1.6791 0.7971 0.8018 0.7979 1.8260 0.7556 1.6900 0.8144 0.8000 1.7484 0.7805 0.7805 3.6177 1.0240 1.0364 1.0337 0.7621 1.6834 0.7909 1.6791 0.7971 0.8018 0.7979 1.8260 0.7556 1.6900 0.8144 0.8000 1.7484 0.7805 0.7805 3.6177 1.0240 1.0364 1.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5938 0.1652 0.7880 0.6025 0.2490 0.7978 0.7100 0.1429 0.1979 0.4995 0.6806 0.6713 0.7742 0.7799 0.7706 0.9605 0.9912 0.9121 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 10 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006717370 -705.340664820259 -1.00506 1.45747 0.45241 11.27736 -11.20079 0.07657 1.06357 -1.03845 0.02512 0.45953 1.16804 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3915;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5304,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2802;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; 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 558.6242037291 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 2.055e-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 0.017 sec Total time needed 0.025 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3915;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5304,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2802;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; -705.39965203 558.62420373 -1264.02385576 -2091.46931009 827.44545433 -1406.59623209 701.19658006 2.00599414 41.000053548061 41.000053548061 82.000107096121 -44.219715695202 -3.737029908623 -47.956745603825 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7224 -681.5171 -681.4563 -531.7249 -531.5290 -530.8823 -530.6669 -530.3883 -192.2861 -35.6398 -34.4014 -34.2639 -31.9763 -31.5208 -30.9081 -30.6846 -30.1639 -17.9640 -17.7419 -17.4021 -16.7774 -16.6632 -16.2203 -15.8843 -15.2783 -15.0074 -13.8415 -13.4856 -12.9471 -12.8390 -12.7610 -12.4611 -12.1952 -12.1078 -11.8085 -11.4981 -11.3910 -11.1515 -10.7651 -10.4108 -10.1472 2.4594 2.8992 3.7852 4.6088 4.7869 5.8535 6.5807 7.2189 7.8359 8.1392 8.5551 8.7789 9.8377 10.2772 10.8490 13.0387 14.2469 15.0148 21.6212 22.1659 22.3595 23.2689 23.5838 23.6563 24.9239 25.1254 25.5477 25.8883 26.5009 26.7877 27.0255 27.7655 28.2271 29.3486 29.9003 30.1875 30.3448 30.8106 31.3151 31.5668 31.8099 32.0851 32.4779 33.1181 33.4291 33.9673 34.0929 34.3894 34.8425 35.1566 35.3580 36.2717 36.6339 37.0080 37.4877 37.6324 39.0558 39.8625 40.8404 41.8054 45.2528 45.5916 45.8368 46.7837 47.2163 47.3597 47.5386 47.7209 47.8571 47.9427 48.1620 48.3481 48.4282 48.6021 48.9264 48.9708 49.3021 49.3857 50.0592 51.4949 52.2050 52.9206 53.3287 53.5707 54.7582 56.6173 58.8829 63.7922 66.7121 66.9879 67.2164 68.1612 68.7520 69.4485 70.0022 71.7072 73.5082 73.9776 74.4835 75.5821 79.4213 81.6162 88.5728 88.9511 89.3123 270.2512 687.5485 688.7109 691.7771 695.0772 697.5186 890.5393 891.5462 899.6490 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 0.506740 -0.875329 0.437293 -0.854995 0.429426 0.474736 0.462125 -0.809611 0.516407 -0.867120 0.456615 0.438745 -0.810094 0.448171 0.453517 0.732055 -0.385299 -0.370997 -0.382384 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 0.4933 8.8753 0.5627 8.8550 0.5706 0.5253 0.5379 8.8096 0.4836 8.8671 0.5434 0.5613 8.8101 0.5518 0.5465 4.2679 9.3853 9.3710 9.3824 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 0.5067 -0.8753 0.4373 -0.8550 0.4294 0.4747 0.4621 -0.8096 0.5164 -0.8671 0.4566 0.4387 -0.8101 0.4482 0.4535 0.7321 -0.3853 -0.3710 -0.3824 0.7622 1.6835 0.7909 1.6792 0.7970 0.8018 0.7979 1.8262 0.7556 1.6900 0.8144 0.7999 1.7483 0.7806 0.7805 3.6176 1.0238 1.0361 1.0339 0.7622 1.6835 0.7909 1.6792 0.7970 0.8018 0.7979 1.8262 0.7556 1.6900 0.8144 0.7999 1.7483 0.7806 0.7805 3.6176 1.0238 1.0361 1.0339 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5939 0.1652 0.7881 0.6024 0.2491 0.7978 0.7098 0.1430 0.1980 0.4993 0.6809 0.6711 0.7743 0.7802 0.7704 0.9605 0.9907 0.9121 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 10 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006717293 -705.340668780021 -0.99775 1.44974 0.45199 11.28440 -11.19981 0.08460 1.05217 -1.03483 0.01734 0.46016 1.16964 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3915;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5304,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2802;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; 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 558.6242037291 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 2.055e-02 Time for diagonalization 0.006 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:1.9946,-.0575,.6551;.2226,2.3819,.5955;-.1923,2.7264,1.3897;-3.2376,.5837,.3915;-3.96,.0868,.004;-.4815,2.3841,-.1168;-2.5636,-.0715,.618;1.014,.0275,.8058;.6997,1.0174,.7395;-1.6479,2.1128,-1.2065;-2.3388,1.6377,-.6971;-1.2697,1.4414,-1.7822;3.5304,-.5458,.3216;3.6264,-.5579,-.635;3.4823,-1.4727,.577;.2085,-1.0148,.0149;.0236,-.5536,-1.2802;.9371,-2.1794,.0412;-1.0083,-1.1419,.6756; -705.39964780 558.62420373 -1264.02385152 -2091.46910645 827.44525493 -1406.59596300 701.19631520 2.00599452 41.000053547763 41.000053547763 82.000107095526 -44.219708056313 -3.737029560109 -47.956737616422 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7240 -681.5157 -681.4554 -531.7228 -531.5304 -530.8816 -530.6675 -530.3877 -192.2858 -35.6397 -34.4016 -34.2634 -31.9762 -31.5206 -30.9081 -30.6848 -30.1638 -17.9642 -17.7421 -17.4014 -16.7773 -16.6634 -16.2203 -15.8842 -15.2783 -15.0072 -13.8411 -13.4852 -12.9472 -12.8389 -12.7611 -12.4610 -12.1951 -12.1080 -11.8084 -11.4978 -11.3907 -11.1514 -10.7650 -10.4110 -10.1470 2.4595 2.8991 3.7851 4.6089 4.7872 5.8534 6.5806 7.2189 7.8360 8.1392 8.5550 8.7789 9.8376 10.2771 10.8490 13.0388 14.2471 15.0150 21.6212 22.1658 22.3597 23.2689 23.5837 23.6563 24.9241 25.1255 25.5478 25.8883 26.5009 26.7877 27.0256 27.7656 28.2270 29.3486 29.9006 30.1877 30.3449 30.8109 31.3152 31.5668 31.8099 32.0852 32.4779 33.1181 33.4292 33.9672 34.0929 34.3895 34.8425 35.1567 35.3581 36.2718 36.6339 37.0081 37.4878 37.6326 39.0558 39.8625 40.8403 41.8053 45.2529 45.5917 45.8368 46.7843 47.2166 47.3602 47.5386 47.7210 47.8574 47.9425 48.1620 48.3481 48.4282 48.6021 48.9265 48.9709 49.3022 49.3856 50.0591 51.4948 52.2049 52.9206 53.3287 53.5708 54.7584 56.6172 58.8828 63.7927 66.7121 66.9880 67.2164 68.1612 68.7521 69.4486 70.0023 71.7077 73.5080 73.9775 74.4835 75.5821 79.4211 81.6161 88.5730 88.9512 89.3124 270.2514 687.5496 688.7113 691.7771 695.0774 697.5180 890.5391 891.5468 899.6493 -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 0.506746 -0.875316 0.437288 -0.855002 0.429429 0.474731 0.462129 -0.809635 0.516408 -0.867111 0.456612 0.438742 -0.810065 0.448159 0.453505 0.732060 -0.385288 -0.370989 -0.382401 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 0.4933 8.8753 0.5627 8.8550 0.5706 0.5253 0.5379 8.8096 0.4836 8.8671 0.5434 0.5613 8.8101 0.5518 0.5465 4.2679 9.3853 9.3710 9.3824 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 0.5067 -0.8753 0.4373 -0.8550 0.4294 0.4747 0.4621 -0.8096 0.5164 -0.8671 0.4566 0.4387 -0.8101 0.4482 0.4535 0.7321 -0.3853 -0.3710 -0.3824 0.7622 1.6835 0.7909 1.6792 0.7970 0.8018 0.7979 1.8262 0.7556 1.6901 0.8144 0.7999 1.7484 0.7806 0.7805 3.6175 1.0238 1.0361 1.0339 0.7622 1.6835 0.7909 1.6792 0.7970 0.8018 0.7979 1.8262 0.7556 1.6901 0.8144 0.7999 1.7484 0.7806 0.7805 3.6175 1.0238 1.0361 1.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5939 0.1652 0.7881 0.6024 0.2491 0.7978 0.7098 0.1430 0.1980 0.4993 0.6809 0.6711 0.7743 0.7802 0.7704 0.9605 0.9908 0.9121 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 10 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006717293 -705.340664546835 -0.99775 1.44979 0.45204 11.28440 -11.19986 0.08454 1.05217 -1.03478 0.01739 0.46020 1.16974