Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.663,2.0318,.3015;.2531,2.1412,1.1955;1.7442,1.3369,.2769;-1.6426,1.8652,2.1836;2.8498,.2277,-2.4215;3.6353,-.2145,-2.7487;-1.0089,.266,-.8301;.0023,1.4948,-.2002;2.111,-.4034,-2.5193;-1.6437,.6356,-1.4514;-.7792,2.0334,2.5794;-.5621,1.1923,2.9912;1.7725,-1.7249,.6043;1.4931,-1.9484,-.2984;.9334,-1.6069,1.0718;2.6416,.6644,.153;2.3727,-.275,.4288;2.8437,.5982,-.826;.6975,-1.4373,-2.036;.0198,-.8316,-1.6501;.2108,-2.1135,-2.5122;-1.741,-.4395,.2704;-2.7107,.4093,.8016;-2.295,-1.6063,-.206;-.7785,-.7232,1.2675; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3366128721 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.663,2.0318,.3015;.2531,2.1412,1.1955;1.7442,1.3369,.2769;-1.6426,1.8652,2.1836;2.8498,.2277,-2.4215;3.6353,-.2145,-2.7487;-1.0089,.266,-.8301;.0023,1.4948,-.2002;2.111,-.4034,-2.5193;-1.6437,.6356,-1.4514;-.7792,2.0334,2.5794;-.5621,1.1923,2.9912;1.7725,-1.7249,.6043;1.4931,-1.9484,-.2984;.9334,-1.6069,1.0718;2.6416,.6644,.153;2.3727,-.275,.4288;2.8437,.5982,-.826;.6975,-1.4373,-2.036;.0198,-.8316,-1.6501;.2108,-2.1135,-2.5122;-1.741,-.4395,.2704;-2.7107,.4093,.8016;-2.295,-1.6063,-.206;-.7785,-.7232,1.2675; -857.98373541 820.33661287 -1678.32034828 -2823.85519385 1145.53484556 -1710.75642440 852.77268898 2.00611071 51.000047399342 51.000047399342 102.000094798684 -54.234319329078 -4.638966886946 -58.873286216024 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 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-531.2142 -531.0499 -530.9278 -530.9156 -530.7883 -191.8350 -35.3227 -34.1037 -33.8880 -32.2801 -31.3524 -31.2024 -31.0775 -30.8460 -30.6419 -30.2394 -17.6670 -17.5035 -17.3619 -17.2678 -16.9816 -16.8403 -16.6001 -16.5457 -15.6847 -14.9396 -14.9214 -14.2200 -13.7858 -13.2876 -13.1749 -13.0405 -12.8599 -12.4842 -12.4207 -12.3922 -11.7606 -11.7230 -11.1814 -11.1119 -11.0974 -11.0208 -10.8588 -10.6655 -10.5956 -10.3236 2.1226 3.1252 3.4768 3.9609 4.4343 5.3878 5.7363 6.6362 6.8649 7.0535 7.6867 7.9781 8.4357 8.6069 8.8654 9.1256 10.0799 11.0246 11.9021 13.4095 14.1987 15.3710 19.9193 20.8559 21.1472 22.5164 22.7812 23.0148 23.5085 23.6485 24.7057 24.9115 25.2016 25.9057 26.0883 26.1098 26.5557 26.6391 27.6755 27.7746 28.1811 28.3415 29.1220 29.3500 29.8635 30.1913 30.2793 30.8457 31.2392 31.5612 31.8429 32.2205 32.3457 32.6892 33.0266 33.5059 33.7866 33.9012 34.4744 34.8282 35.2762 35.4783 36.3117 36.6180 36.9257 37.1563 37.3208 37.6415 38.1401 38.7815 39.6911 40.2518 40.5120 42.0201 45.6639 45.9435 46.2584 46.3851 46.6803 46.8147 47.1813 47.4263 47.4534 47.5508 47.6176 47.8074 47.8797 47.9559 48.0500 48.0726 48.3494 48.4461 48.8604 48.9832 49.1877 49.5257 49.6721 50.1078 50.4890 51.1782 51.6180 52.4546 52.7007 53.2764 53.5588 54.1002 56.5795 56.9077 61.0374 64.8616 65.7708 66.7620 66.9599 67.7537 68.6398 69.0247 69.9969 70.6282 71.3770 71.9555 72.3022 72.6737 73.0561 74.2787 74.9911 76.1306 79.9555 83.6423 88.6876 89.1656 89.5157 270.5436 687.6649 688.6415 691.2869 691.7643 694.6236 695.6756 697.7517 890.6618 892.0537 900.3953 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905530 0.474786 0.503748 0.457080 -0.858385 0.434795 -0.787253 0.480199 0.461100 0.447814 -0.827989 0.440995 -0.868987 0.446319 0.463823 -0.893698 0.479413 0.482277 -0.890270 0.483213 0.441690 0.716801 -0.392774 -0.367551 -0.421617 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4963 0.5429 8.8584 0.5652 8.7873 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3928 9.3676 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5037 0.4571 -0.8584 0.4348 -0.7873 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3928 -0.3676 -0.4216 1.6752 0.8021 0.7565 0.7896 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8149 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 1.6752 0.8021 0.7565 0.7896 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8149 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6395 0.3260 0.6358 0.1614 0.4295 0.7483 0.7920 0.6817 0.1856 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7169 0.2196 0.5784 0.6095 0.6258 0.7860 0.9400 1.0117 0.8482 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676197 -857.901543225315 18.19354 -16.95947 1.23408 4.21580 -4.60409 -0.38829 -6.15474 4.61440 -1.54033 2.01155 5.11296 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6628,2.0317,.3015;.2527,2.1413,1.1955;1.7439,1.3368,.2771;-1.6423,1.8654,2.1832;2.8497,.2278,-2.4217;3.6355,-.2141,-2.7486;-1.0088,.2656,-.8302;.0021,1.4948,-.2002;2.1112,-.4037,-2.5192;-1.6434,.6356,-1.4515;-.7791,2.0332,2.5798;-.5622,1.1916,2.9907;1.7728,-1.7248,.6045;1.4935,-1.9479,-.2984;.9335,-1.607,1.0718;2.6415,.6646,.1529;2.373,-.2749,.4287;2.8434,.5985,-.8261;.6976,-1.4375,-2.0362;.0198,-.8319,-1.65;.211,-2.1141,-2.5119;-1.7411,-.4394,.2704;-2.7097,.4104,.8021;-2.2966,-1.6055,-.2059;-.7787,-.7242,1.2672; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3251512503 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.018 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6628,2.0317,.3015;.2527,2.1413,1.1955;1.7439,1.3368,.2771;-1.6423,1.8654,2.1832;2.8497,.2278,-2.4217;3.6355,-.2141,-2.7486;-1.0088,.2656,-.8302;.0021,1.4948,-.2002;2.1112,-.4037,-2.5192;-1.6434,.6356,-1.4515;-.7791,2.0332,2.5798;-.5622,1.1916,2.9907;1.7728,-1.7248,.6045;1.4935,-1.9479,-.2984;.9335,-1.607,1.0718;2.6415,.6646,.1529;2.373,-.2749,.4287;2.8434,.5985,-.8261;.6976,-1.4375,-2.0362;.0198,-.8319,-1.65;.211,-2.1141,-2.5119;-1.7411,-.4394,.2704;-2.7097,.4104,.8021;-2.2966,-1.6055,-.2059;-.7787,-.7242,1.2672; -857.98374677 820.32515125 -1678.30889802 -2823.82987443 1145.52097641 -1710.75651644 852.77276966 2.00611063 51.000046872654 51.000046872654 102.000093745307 -54.234303960622 -4.638965266082 -58.873269226703 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 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 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 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42.0203 45.6632 45.9433 46.2583 46.3853 46.6799 46.8144 47.1807 47.4260 47.4530 47.5498 47.6173 47.8069 47.8790 47.9563 48.0495 48.0714 48.3479 48.4460 48.8600 48.9823 49.1864 49.5261 49.6697 50.1061 50.4881 51.1776 51.6161 52.4524 52.7019 53.2760 53.5565 54.1003 56.5785 56.9079 61.0370 64.8622 65.7706 66.7613 66.9612 67.7534 68.6379 69.0230 69.9958 70.6280 71.3763 71.9546 72.3023 72.6723 73.0575 74.2802 74.9868 76.1283 79.9536 83.6416 88.6859 89.1653 89.5155 270.5435 687.6654 688.6432 691.2875 691.7652 694.6232 695.6739 697.7508 890.6597 892.0524 900.3938 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905507 0.474772 0.503749 0.457058 -0.858382 0.434787 -0.787244 0.480192 0.461111 0.447820 -0.828000 0.441003 -0.868988 0.446293 0.463820 -0.893687 0.479402 0.482267 -0.890300 0.483228 0.441701 0.716812 -0.392781 -0.367534 -0.421592 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4963 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3928 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5037 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3928 -0.3675 -0.4216 1.6752 0.8022 0.7565 0.7897 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 1.6752 0.8022 0.7565 0.7897 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6395 0.3260 0.6358 0.1615 0.4294 0.7482 0.7920 0.6817 0.1856 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7169 0.2196 0.5784 0.6095 0.6258 0.7860 0.9399 1.0118 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676128 -857.901550849588 18.19574 -16.96116 1.23458 4.21358 -4.60214 -0.38856 -6.15561 4.61462 -1.54099 2.01242 5.11516 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6628,2.0317,.3015;.2528,2.1409,1.1956;1.7441,1.3372,.2767;-1.6425,1.865,2.1837;2.8498,.2278,-2.4216;3.6353,-.2145,-2.7487;-1.0088,.2657,-.8303;.0021,1.4948,-.2003;2.1109,-.4034,-2.5194;-1.6434,.6354,-1.4517;-.779,2.033,2.5796;-.5621,1.1917,2.9912;1.7727,-1.7247,.6045;1.4935,-1.9482,-.2983;.9335,-1.6069,1.0719;2.6415,.6647,.1529;2.3727,-.2747,.4289;2.8437,.5983,-.8261;.6977,-1.4376,-2.0359;.0199,-.8318,-1.6501;.211,-2.1139,-2.512;-1.7411,-.4392,.2704;-2.7101,.4104,.8017;-2.2963,-1.6056,-.2059;-.7788,-.7237,1.2673; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3328052098 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6628,2.0317,.3015;.2528,2.1409,1.1956;1.7441,1.3372,.2767;-1.6425,1.865,2.1837;2.8498,.2278,-2.4216;3.6353,-.2145,-2.7487;-1.0088,.2657,-.8303;.0021,1.4948,-.2003;2.1109,-.4034,-2.5194;-1.6434,.6354,-1.4517;-.779,2.033,2.5796;-.5621,1.1917,2.9912;1.7727,-1.7247,.6045;1.4935,-1.9482,-.2983;.9335,-1.6069,1.0719;2.6415,.6647,.1529;2.3727,-.2747,.4289;2.8437,.5983,-.8261;.6977,-1.4376,-2.0359;.0199,-.8318,-1.6501;.211,-2.1139,-2.512;-1.7411,-.4392,.2704;-2.7101,.4104,.8017;-2.2963,-1.6056,-.2059;-.7788,-.7237,1.2673; -857.98374289 820.33280521 -1678.31654810 -2823.84734273 1145.53079464 -1710.75651891 852.77277602 2.00611062 51.000047298140 51.000047298140 102.000094596280 -54.234319406513 -4.638968658122 -58.873288064635 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 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-531.2419 -531.2149 -531.0499 -530.9280 -530.9152 -530.7884 -191.8349 -35.3225 -34.1035 -33.8880 -32.2799 -31.3527 -31.2024 -31.0776 -30.8458 -30.6418 -30.2394 -17.6670 -17.5035 -17.3620 -17.2679 -16.9819 -16.8401 -16.5998 -16.5455 -15.6846 -14.9395 -14.9214 -14.2199 -13.7859 -13.2875 -13.1746 -13.0404 -12.8601 -12.4843 -12.4207 -12.3918 -11.7604 -11.7230 -11.1813 -11.1119 -11.0975 -11.0211 -10.8588 -10.6653 -10.5955 -10.3236 2.1225 3.1257 3.4768 3.9608 4.4346 5.3879 5.7375 6.6360 6.8650 7.0536 7.6867 7.9785 8.4358 8.6069 8.8655 9.1253 10.0800 11.0245 11.9022 13.4094 14.1982 15.3707 19.9196 20.8558 21.1473 22.5168 22.7816 23.0148 23.5087 23.6487 24.7057 24.9111 25.2017 25.9062 26.0880 26.1099 26.5558 26.6389 27.6769 27.7746 28.1814 28.3414 29.1227 29.3513 29.8641 30.1901 30.2796 30.8460 31.2382 31.5622 31.8433 32.2203 32.3459 32.6893 33.0264 33.5060 33.7858 33.9013 34.4736 34.8288 35.2768 35.4778 36.3112 36.6178 36.9267 37.1574 37.3207 37.6417 38.1406 38.7820 39.6919 40.2532 40.5139 42.0210 45.6644 45.9436 46.2590 46.3856 46.6808 46.8152 47.1811 47.4263 47.4533 47.5508 47.6174 47.8072 47.8795 47.9563 48.0503 48.0726 48.3494 48.4464 48.8603 48.9829 49.1875 49.5257 49.6707 50.1071 50.4889 51.1783 51.6174 52.4537 52.7013 53.2765 53.5589 54.1002 56.5782 56.9092 61.0377 64.8630 65.7714 66.7625 66.9582 67.7545 68.6382 69.0234 69.9980 70.6283 71.3774 71.9553 72.3026 72.6736 73.0571 74.2790 74.9913 76.1302 79.9563 83.6426 88.6877 89.1657 89.5160 270.5441 687.6646 688.6424 691.2869 691.7644 694.6234 695.6755 697.7516 890.6619 892.0535 900.3955 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905529 0.474789 0.503755 0.457088 -0.858381 0.434801 -0.787247 0.480197 0.461097 0.447815 -0.828005 0.440997 -0.868984 0.446303 0.463813 -0.893707 0.479407 0.482270 -0.890276 0.483207 0.441693 0.716815 -0.392789 -0.367533 -0.421594 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3928 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3928 -0.3675 -0.4216 1.6751 0.8022 0.7565 0.7896 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 1.6751 0.8022 0.7565 0.7896 1.6881 0.7930 1.8614 0.7925 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6395 0.3260 0.6358 0.1615 0.4294 0.7482 0.7920 0.6817 0.1856 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7169 0.2196 0.5784 0.6095 0.6258 0.7860 0.9399 1.0118 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676097 -857.901547398297 18.19585 -16.96154 1.23430 4.21247 -4.60111 -0.38863 -6.15514 4.61425 -1.54089 2.01218 5.11456 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6627,2.0317,.3016;.2528,2.1409,1.1957;1.7439,1.337,.277;-1.6424,1.8648,2.1837;2.8497,.2278,-2.4217;3.6354,-.2142,-2.7487;-1.0088,.2658,-.8304;.0021,1.4948,-.2002;2.1111,-.4036,-2.5194;-1.6434,.6354,-1.452;-.779,2.0328,2.5797;-.562,1.1914,2.991;1.7728,-1.7247,.6045;1.4934,-1.9483,-.2983;.9337,-1.6068,1.0719;2.6415,.6647,.1528;2.373,-.2748,.4287;2.8435,.5986,-.8262;.6977,-1.4376,-2.036;.0198,-.8321,-1.6498;.2112,-2.1142,-2.5117;-1.7412,-.439,.2703;-2.7101,.4108,.8017;-2.2965,-1.6053,-.2058;-.7788,-.7235,1.2672; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3341690401 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6627,2.0317,.3016;.2528,2.1409,1.1957;1.7439,1.337,.277;-1.6424,1.8648,2.1837;2.8497,.2278,-2.4217;3.6354,-.2142,-2.7487;-1.0088,.2658,-.8304;.0021,1.4948,-.2002;2.1111,-.4036,-2.5194;-1.6434,.6354,-1.452;-.779,2.0328,2.5797;-.562,1.1914,2.991;1.7728,-1.7247,.6045;1.4934,-1.9483,-.2983;.9337,-1.6068,1.0719;2.6415,.6647,.1528;2.373,-.2748,.4287;2.8435,.5986,-.8262;.6977,-1.4376,-2.036;.0198,-.8321,-1.6498;.2112,-2.1142,-2.5117;-1.7412,-.439,.2703;-2.7101,.4108,.8017;-2.2965,-1.6053,-.2058;-.7788,-.7235,1.2672; -857.98374568 820.33416904 -1678.31791472 -2823.84941767 1145.53150295 -1710.75646446 852.77271878 2.00611069 51.000047316143 51.000047316143 102.000094632287 -54.234313823297 -4.638969094942 -58.873282918239 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 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45.6642 45.9429 46.2589 46.3846 46.6809 46.8150 47.1811 47.4265 47.4536 47.5503 47.6179 47.8074 47.8795 47.9561 48.0501 48.0722 48.3486 48.4461 48.8601 48.9828 49.1867 49.5262 49.6703 50.1070 50.4888 51.1782 51.6170 52.4530 52.7017 53.2761 53.5586 54.1005 56.5794 56.9089 61.0372 64.8634 65.7695 66.7620 66.9603 67.7539 68.6387 69.0229 69.9982 70.6282 71.3767 71.9545 72.3025 72.6731 73.0551 74.2793 74.9908 76.1294 79.9566 83.6418 88.6874 89.1643 89.5159 270.5433 687.6655 688.6442 691.2879 691.7637 694.6237 695.6752 697.7521 890.6597 892.0532 900.3950 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905528 0.474792 0.503750 0.457089 -0.858376 0.434786 -0.787236 0.480214 0.461106 0.447815 -0.828006 0.440988 -0.868974 0.446303 0.463799 -0.893700 0.479402 0.482268 -0.890292 0.483228 0.441686 0.716813 -0.392809 -0.367516 -0.421602 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3928 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3928 -0.3675 -0.4216 1.6751 0.8022 0.7565 0.7896 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 1.6751 0.8022 0.7565 0.7896 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0463 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6395 0.3261 0.6358 0.1615 0.4294 0.7482 0.7920 0.6817 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7169 0.2196 0.5784 0.6096 0.6258 0.7860 0.9399 1.0118 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676164 -857.901546998383 18.19691 -16.96226 1.23465 4.20962 -4.59934 -0.38971 -6.15412 4.61398 -1.54014 2.01203 5.11417 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6625,2.0316,.3017;.2526,2.1406,1.1958;1.7437,1.3373,.2769;-1.6421,1.8646,2.1836;2.8495,.2278,-2.4218;3.6353,-.2141,-2.7488;-1.0088,.2656,-.8307;.0019,1.4947,-.2002;2.1111,-.4038,-2.5193;-1.6432,.6353,-1.4523;-.7789,2.0323,2.58;-.562,1.1906,2.9908;1.7732,-1.7245,.6047;1.494,-1.9481,-.2981;.9339,-1.6069,1.072;2.6414,.6651,.1527;2.3731,-.2744,.4288;2.8434,.5987,-.8263;.6979,-1.4382,-2.0355;.0201,-.8321,-1.6501;.2113,-2.1147,-2.5114;-1.7415,-.4387,.2702;-2.7095,.412,.8018;-2.2978,-1.6045,-.2057;-.779,-.7239,1.2669; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3300446119 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 1.955e-02 Time for diagonalization 0.010 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 0.020 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6625,2.0316,.3017;.2526,2.1406,1.1958;1.7437,1.3373,.2769;-1.6421,1.8646,2.1836;2.8495,.2278,-2.4218;3.6353,-.2141,-2.7488;-1.0088,.2656,-.8307;.0019,1.4947,-.2002;2.1111,-.4038,-2.5193;-1.6432,.6353,-1.4523;-.7789,2.0323,2.58;-.562,1.1906,2.9908;1.7732,-1.7245,.6047;1.494,-1.9481,-.2981;.9339,-1.6069,1.072;2.6414,.6651,.1527;2.3731,-.2744,.4288;2.8434,.5987,-.8263;.6979,-1.4382,-2.0355;.0201,-.8321,-1.6501;.2113,-2.1147,-2.5114;-1.7415,-.4387,.2702;-2.7095,.412,.8018;-2.2978,-1.6045,-.2057;-.779,-.7239,1.2669; -857.98375542 820.33004461 -1678.31380003 -2823.84052053 1145.52672049 -1710.75645195 852.77269653 2.00611072 51.000047228247 51.000047228247 102.000094456493 -54.234294160753 -4.638967817905 -58.873261978658 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 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 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 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-531.2153 -531.0522 -530.9273 -530.9152 -530.7890 -191.8353 -35.3231 -34.1042 -33.8884 -32.2805 -31.3533 -31.2032 -31.0781 -30.8458 -30.6423 -30.2402 -17.6677 -17.5039 -17.3625 -17.2685 -16.9823 -16.8417 -16.6001 -16.5451 -15.6852 -14.9399 -14.9222 -14.2201 -13.7864 -13.2879 -13.1749 -13.0407 -12.8611 -12.4848 -12.4216 -12.3919 -11.7608 -11.7238 -11.1818 -11.1126 -11.0981 -11.0217 -10.8601 -10.6655 -10.5954 -10.3243 2.1219 3.1258 3.4765 3.9604 4.4344 5.3874 5.7387 6.6351 6.8642 7.0535 7.6863 7.9777 8.4350 8.6059 8.8649 9.1245 10.0794 11.0241 11.9020 13.4087 14.1967 15.3699 19.9185 20.8554 21.1476 22.5167 22.7818 23.0146 23.5082 23.6478 24.7054 24.9105 25.2007 25.9061 26.0872 26.1099 26.5552 26.6379 27.6782 27.7738 28.1803 28.3404 29.1228 29.3523 29.8636 30.1889 30.2792 30.8457 31.2369 31.5625 31.8419 32.2198 32.3451 32.6890 33.0256 33.5054 33.7846 33.9007 34.4721 34.8290 35.2768 35.4775 36.3105 36.6187 36.9264 37.1574 37.3188 37.6410 38.1420 38.7823 39.6925 40.2545 40.5175 42.0204 45.6641 45.9428 46.2594 46.3849 46.6810 46.8149 47.1806 47.4258 47.4529 47.5500 47.6170 47.8064 47.8786 47.9565 48.0495 48.0719 48.3485 48.4469 48.8602 48.9823 49.1866 49.5260 49.6687 50.1056 50.4884 51.1780 51.6161 52.4525 52.7022 53.2766 53.5583 54.0996 56.5765 56.9091 61.0379 64.8644 65.7706 66.7624 66.9573 67.7542 68.6358 69.0209 69.9983 70.6275 71.3762 71.9542 72.3024 72.6721 73.0561 74.2774 74.9892 76.1275 79.9571 83.6421 88.6873 89.1640 89.5165 270.5438 687.6642 688.6445 691.2868 691.7637 694.6215 695.6741 697.7510 890.6598 892.0532 900.3951 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905521 0.474794 0.503758 0.457085 -0.858373 0.434795 -0.787235 0.480224 0.461095 0.447818 -0.828026 0.440992 -0.868982 0.446306 0.463781 -0.893712 0.479398 0.482263 -0.890279 0.483206 0.441696 0.716835 -0.392840 -0.367487 -0.421590 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3928 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3928 -0.3675 -0.4216 1.6752 0.8022 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6414 1.0164 1.0464 0.9838 1.6752 0.8022 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6414 1.0164 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6394 0.3261 0.6358 0.1615 0.4293 0.7481 0.7920 0.6818 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7170 0.2196 0.5785 0.6096 0.6258 0.7860 0.9398 1.0119 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676115 -857.901552110162 18.19956 -16.96429 1.23527 4.20601 -4.59582 -0.38982 -6.15476 4.61301 -1.54175 2.01366 5.11833 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6625,2.0316,.3016;.2525,2.1406,1.1958;1.7438,1.3373,.2768;-1.6422,1.8645,2.1838;2.8497,.2279,-2.4218;3.6352,-.2144,-2.7488;-1.0088,.2656,-.8307;.002,1.4947,-.2004;2.1109,-.4033,-2.5195;-1.6432,.6353,-1.4523;-.7788,2.0322,2.5799;-.562,1.1908,2.9911;1.7731,-1.7246,.6047;1.494,-1.9478,-.2982;.9339,-1.6069,1.072;2.6415,.665,.1528;2.373,-.2744,.4288;2.8435,.5986,-.8262;.6979,-1.438,-2.0358;.02,-.8326,-1.6496;.2114,-2.1147,-2.5114;-1.7414,-.4387,.2702;-2.7096,.4119,.8016;-2.2976,-1.6046,-.2058;-.7791,-.7238,1.2669; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3283646780 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 1.954e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.018 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 4 179.80200959999996 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45.6647 45.9430 46.2591 46.3850 46.6810 46.8154 47.1809 47.4262 47.4533 47.5500 47.6175 47.8072 47.8791 47.9562 48.0502 48.0720 48.3484 48.4462 48.8599 48.9818 49.1865 49.5261 49.6687 50.1062 50.4886 51.1781 51.6162 52.4519 52.7021 53.2767 53.5589 54.1009 56.5790 56.9103 61.0377 64.8646 65.7698 66.7615 66.9576 67.7538 68.6380 69.0215 69.9994 70.6284 71.3769 71.9540 72.3025 72.6728 73.0551 74.2788 74.9912 76.1283 79.9580 83.6418 88.6871 89.1644 89.5162 270.5434 687.6650 688.6451 691.2880 691.7636 694.6238 695.6750 697.7520 890.6599 892.0531 900.3956 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905537 0.474810 0.503765 0.457105 -0.858371 0.434797 -0.787232 0.480225 0.461094 0.447821 -0.828028 0.440989 -0.868956 0.446292 0.463768 -0.893711 0.479388 0.482260 -0.890300 0.483229 0.441691 0.716824 -0.392854 -0.367481 -0.421591 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3929 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3929 -0.3675 -0.4216 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0464 0.9838 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6415 1.0164 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6394 0.3261 0.6358 0.1615 0.4293 0.7481 0.7920 0.6818 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7170 0.2196 0.5785 0.6096 0.6258 0.7860 0.9398 1.0119 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676030 -857.901546047214 18.19909 -16.96444 1.23465 4.20583 -4.59588 -0.39005 -6.15369 4.61309 -1.54060 2.01245 5.11524 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6625,2.0316,.3017;.2525,2.1405,1.1959;1.7436,1.3372,.2769;-1.6422,1.8642,2.184;2.8495,.2279,-2.4219;3.6353,-.214,-2.7488;-1.0088,.2656,-.8308;.0019,1.4948,-.2004;2.1111,-.4038,-2.5194;-1.6432,.6352,-1.4526;-.7788,2.0321,2.5799;-.5618,1.1907,2.9911;1.7732,-1.7245,.6047;1.4938,-1.9481,-.298;.934,-1.6068,1.0721;2.6415,.6651,.1527;2.3732,-.2744,.4287;2.8434,.5988,-.8263;.6979,-1.4382,-2.0355;.02,-.8324,-1.6498;.2115,-2.1148,-2.5114;-1.7415,-.4385,.2701;-2.7096,.4123,.8015;-2.2978,-1.6044,-.2057;-.7792,-.7236,1.2669; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3326357267 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6625,2.0316,.3017;.2525,2.1405,1.1959;1.7436,1.3372,.2769;-1.6422,1.8642,2.184;2.8495,.2279,-2.4219;3.6353,-.214,-2.7488;-1.0088,.2656,-.8308;.0019,1.4948,-.2004;2.1111,-.4038,-2.5194;-1.6432,.6352,-1.4526;-.7788,2.0321,2.5799;-.5618,1.1907,2.9911;1.7732,-1.7245,.6047;1.4938,-1.9481,-.298;.934,-1.6068,1.0721;2.6415,.6651,.1527;2.3732,-.2744,.4287;2.8434,.5988,-.8263;.6979,-1.4382,-2.0355;.02,-.8324,-1.6498;.2115,-2.1148,-2.5114;-1.7415,-.4385,.2701;-2.7096,.4123,.8015;-2.2978,-1.6044,-.2057;-.7792,-.7236,1.2669; -857.98375592 820.33263573 -1678.31639165 -2823.84664323 1145.53025158 -1710.75651521 852.77275929 2.00611065 51.000047508165 51.000047508165 102.000095016329 -54.234301165120 -4.638969440908 -58.873270606027 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 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45.6648 45.9430 46.2596 46.3851 46.6815 46.8154 47.1810 47.4264 47.4534 47.5502 47.6176 47.8070 47.8790 47.9563 48.0502 48.0722 48.3487 48.4467 48.8601 48.9824 49.1869 49.5267 49.6689 50.1062 50.4888 51.1783 51.6164 52.4526 52.7023 53.2769 53.5590 54.1002 56.5780 56.9106 61.0382 64.8651 65.7696 66.7623 66.9580 67.7543 68.6372 69.0215 69.9997 70.6284 71.3768 71.9545 72.3026 72.6727 73.0548 74.2789 74.9910 76.1278 79.9583 83.6423 88.6878 89.1644 89.5167 270.5441 687.6646 688.6453 691.2878 691.7629 694.6229 695.6744 697.7522 890.6602 892.0534 900.3958 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905531 0.474817 0.503762 0.457114 -0.858366 0.434788 -0.787231 0.480235 0.461095 0.447818 -0.828034 0.440982 -0.868960 0.446305 0.463756 -0.893716 0.479389 0.482257 -0.890292 0.483225 0.441689 0.716832 -0.392863 -0.367480 -0.421593 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5198 0.5389 0.5522 8.8280 0.5590 8.8690 0.5537 0.5362 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3929 9.3675 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4802 0.4611 0.4478 -0.8280 0.4410 -0.8690 0.4463 0.4638 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3929 -0.3675 -0.4216 1.6751 0.8021 0.7565 0.7896 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 1.6751 0.8021 0.7565 0.7896 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6394 0.3262 0.6358 0.1616 0.4293 0.7481 0.7920 0.6818 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7170 0.2195 0.5785 0.6096 0.6258 0.7860 0.9397 1.0119 0.8483 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676020 -857.901553256243 18.20015 -16.96493 1.23522 4.20393 -4.59436 -0.39043 -6.15324 4.61261 -1.54063 2.01289 5.11637 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6621,2.0315,.3018;.2523,2.1399,1.1961;1.7434,1.3376,.2767;-1.6419,1.8637,2.184;2.8495,.228,-2.422;3.6352,-.214,-2.7489;-1.0088,.2654,-.8312;.0017,1.4946,-.2003;2.111,-.4036,-2.5196;-1.6429,.6349,-1.4532;-.7786,2.0315,2.5803;-.5617,1.1898,2.991;1.7735,-1.7243,.6048;1.4942,-1.9481,-.2979;.9343,-1.6068,1.0722;2.6414,.6655,.1526;2.3732,-.2739,.4288;2.8433,.599,-.8264;.6982,-1.4385,-2.0354;.0201,-.8329,-1.6497;.2119,-2.1155,-2.5108;-1.7418,-.4379,.27;-2.7091,.4138,.8014;-2.2992,-1.6035,-.2054;-.7794,-.7237,1.2665; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3298153199 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 1.954e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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 4 179.80200959999996 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45.6651 45.9421 46.2601 46.3843 46.6821 46.8157 47.1803 47.4261 47.4532 47.5497 47.6174 47.8066 47.8788 47.9566 48.0500 48.0720 48.3481 48.4468 48.8597 48.9816 49.1860 49.5260 49.6670 50.1054 50.4879 51.1783 51.6154 52.4512 52.7031 53.2766 53.5594 54.0999 56.5774 56.9113 61.0380 64.8668 65.7681 66.7621 66.9562 67.7541 68.6356 69.0196 70.0005 70.6279 71.3760 71.9535 72.3029 72.6721 73.0531 74.2782 74.9907 76.1267 79.9602 83.6416 88.6876 89.1626 89.5168 270.5434 687.6646 688.6476 691.2886 691.7615 694.6229 695.6741 697.7520 890.6586 892.0532 900.3959 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905522 0.474822 0.503767 0.457115 -0.858363 0.434790 -0.787219 0.480261 0.461092 0.447820 -0.828042 0.440974 -0.868949 0.446300 0.463729 -0.893729 0.479385 0.482253 -0.890293 0.483226 0.441676 0.716838 -0.392894 -0.367448 -0.421589 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5197 0.5389 0.5522 8.8280 0.5590 8.8689 0.5537 0.5363 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3929 9.3674 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4803 0.4611 0.4478 -0.8280 0.4410 -0.8689 0.4463 0.4637 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3929 -0.3674 -0.4216 1.6752 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7293 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 1.6752 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8051 0.7783 1.7293 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6393 0.3262 0.6357 0.1616 0.4292 0.7480 0.7920 0.6818 0.1855 0.1506 0.7710 0.1537 0.7398 0.1203 0.7802 0.7177 0.7171 0.2195 0.5785 0.6096 0.6258 0.7860 0.9396 1.0119 0.8484 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010675972 -857.901548140936 18.20323 -16.96758 1.23566 4.19711 -4.58925 -0.39215 -6.15292 4.61189 -1.54103 2.01380 5.11868 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6623,2.0315,.3017;.2522,2.1403,1.1959;1.7433,1.3373,.2769;-1.6418,1.864,2.184;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2655,-.8311;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6069,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7093,.4132,.8015;-2.2987,-1.6038,-.2056;-.7794,-.7236,1.2666; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3275267850 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 1.954e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6623,2.0315,.3017;.2522,2.1403,1.1959;1.7433,1.3373,.2769;-1.6418,1.864,2.184;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2655,-.8311;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6069,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7093,.4132,.8015;-2.2987,-1.6038,-.2056;-.7794,-.7236,1.2666; -857.98375642 820.32752679 -1678.31128320 -2823.83527176 1145.52398856 -1710.75637018 852.77261376 2.00611082 51.000047675864 51.000047675864 102.000095351727 -54.234289660806 -4.638966401121 -58.873256061927 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 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45.9424 46.2600 46.3848 46.6814 46.8153 47.1808 47.4257 47.4530 47.5496 47.6171 47.8063 47.8783 47.9561 48.0496 48.0717 48.3479 48.4467 48.8599 48.9818 49.1867 49.5269 49.6673 50.1052 50.4885 51.1782 51.6154 52.4515 52.7027 53.2775 53.5588 54.1003 56.5775 56.9105 61.0383 64.8654 65.7700 66.7622 66.9560 67.7538 68.6360 69.0194 70.0003 70.6280 71.3764 71.9539 72.3022 72.6716 73.0546 74.2770 74.9900 76.1252 79.9594 83.6418 88.6879 89.1633 89.5169 270.5437 687.6639 688.6461 691.2874 691.7633 694.6220 695.6736 697.7520 890.6597 892.0535 900.3961 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905525 0.474827 0.503770 0.457127 -0.858357 0.434794 -0.787228 0.480255 0.461080 0.447823 -0.828052 0.440987 -0.868945 0.446297 0.463721 -0.893723 0.479371 0.482250 -0.890299 0.483224 0.441697 0.716837 -0.392905 -0.367445 -0.421581 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5197 0.5389 0.5522 8.8281 0.5590 8.8689 0.5537 0.5363 8.8937 0.5206 0.5177 8.8903 0.5168 0.5583 4.2832 9.3929 9.3674 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4803 0.4611 0.4478 -0.8281 0.4410 -0.8689 0.4463 0.4637 -0.8937 0.4794 0.4823 -0.8903 0.4832 0.4417 0.7168 -0.3929 -0.3674 -0.4216 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8052 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8052 0.7783 1.7292 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6775 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6393 0.3262 0.6357 0.1616 0.4292 0.7480 0.7920 0.6818 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7171 0.2195 0.5786 0.6096 0.6258 0.7860 0.9396 1.0119 0.8484 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676002 -857.901551222364 18.20211 -16.96697 1.23514 4.20018 -4.59059 -0.39041 -6.15317 4.61185 -1.54132 2.01337 5.11758 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6623,2.0315,.3017;.2522,2.1403,1.1959;1.7433,1.3373,.2769;-1.6418,1.864,2.184;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2655,-.8311;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6069,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7093,.4132,.8015;-2.2987,-1.6038,-.2056;-.7794,-.7236,1.2666; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 820.3275267850 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 1.954e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6623,2.0315,.3017;.2522,2.1403,1.1959;1.7433,1.3373,.2769;-1.6418,1.864,2.184;2.8494,.2279,-2.422;3.6352,-.214,-2.7489;-1.0088,.2655,-.8311;.0018,1.4947,-.2004;2.111,-.4037,-2.5194;-1.6431,.635,-1.453;-.7785,2.0316,2.5802;-.5618,1.19,2.9911;1.7735,-1.7245,.6049;1.4944,-1.9477,-.298;.9342,-1.6069,1.0721;2.6414,.6653,.1527;2.3733,-.2742,.4288;2.8433,.599,-.8264;.698,-1.4385,-2.0354;.0202,-.8327,-1.6497;.2116,-2.1152,-2.5111;-1.7417,-.4381,.27;-2.7093,.4132,.8015;-2.2987,-1.6038,-.2056;-.7794,-.7236,1.2666; -857.98375461 820.32752679 -1678.31128140 -2823.83525090 1145.52396950 -1710.75634238 852.77258777 2.00611085 51.000047674615 51.000047674615 102.000095349231 -54.234292496252 -4.638966713432 -58.873259209684 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 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45.9424 46.2601 46.3848 46.6816 46.8156 47.1809 47.4259 47.4531 47.5497 47.6173 47.8064 47.8784 47.9563 48.0497 48.0718 48.3480 48.4468 48.8601 48.9818 49.1866 49.5270 49.6674 50.1053 50.4885 51.1785 51.6155 52.4517 52.7028 53.2777 53.5587 54.1005 56.5776 56.9105 61.0383 64.8655 65.7700 66.7622 66.9563 67.7538 68.6361 69.0197 70.0003 70.6281 71.3764 71.9540 72.3023 72.6717 73.0546 74.2774 74.9899 76.1255 79.9593 83.6419 88.6878 89.1631 89.5169 270.5436 687.6643 688.6464 691.2880 691.7632 694.6226 695.6739 697.7520 890.6593 892.0532 900.3957 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.905536 0.474834 0.503769 0.457124 -0.858361 0.434796 -0.787224 0.480257 0.461076 0.447821 -0.828050 0.440990 -0.868941 0.446296 0.463718 -0.893715 0.479366 0.482248 -0.890285 0.483219 0.441696 0.716840 -0.392907 -0.367446 -0.421582 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9055 0.5252 0.4962 0.5429 8.8584 0.5652 8.7872 0.5197 0.5389 0.5522 8.8281 0.5590 8.8689 0.5537 0.5363 8.8937 0.5206 0.5178 8.8903 0.5168 0.5583 4.2832 9.3929 9.3674 9.4216 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 5.0000 9.0000 9.0000 9.0000 -0.9055 0.4748 0.5038 0.4571 -0.8584 0.4348 -0.7872 0.4803 0.4611 0.4478 -0.8281 0.4410 -0.8689 0.4463 0.4637 -0.8937 0.4794 0.4822 -0.8903 0.4832 0.4417 0.7168 -0.3929 -0.3674 -0.4216 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8052 0.7783 1.7293 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 1.6751 0.8021 0.7565 0.7897 1.6881 0.7930 1.8614 0.7924 0.8052 0.7783 1.7293 0.7928 1.7033 0.8150 0.7960 1.6863 0.8009 0.7959 1.6776 0.7881 0.7892 3.6414 1.0163 1.0464 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6393 0.3262 0.6357 0.1616 0.4292 0.7480 0.7920 0.6818 0.1855 0.1506 0.7710 0.1536 0.7398 0.1203 0.7802 0.7177 0.7171 0.2195 0.5786 0.6096 0.6258 0.7860 0.9396 1.0119 0.8484 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010676002 -857.901549413871 18.20211 -16.96695 1.23516 4.20018 -4.59065 -0.39048 -6.15317 4.61188 -1.54129 2.01337 5.11757