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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6648,1.8509,1.0227;1.3801,1.2426,1.461;.9942,2.0681,.0348;1.7232,-.5222,2.3174;2.3217,-.51,-.9891;2.8072,-1.1025,-1.5657;-1.297,.1904,.8492;-.158,1.27,.9399;1.4413,-.9043,-.8615;-2.158,.5197,1.1213;2.3066,.1663,1.9237;2.656,-.2124,1.1056;.3584,-1.5276,2.7927;.3099,-2.3508,2.2988;-.3915,-1.0177,2.4608;1.4319,2.1482,-1.3029;1.8984,1.305,-1.4382;.6261,2.1175,-1.8761;-.8735,1.8761,-2.5899;-1.3094,1.1073,-2.1894;-.9557,1.7675,-3.538;-1.4371,-.8906,-.1432;-.1398,-1.4385,-.3325;-2.301,-1.8578,.3176;-1.8901,-.3878,-1.3787; 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 820.3391342305 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 1.866e-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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6648,1.8509,1.0227;1.3801,1.2426,1.461;.9942,2.0681,.0348;1.7232,-.5222,2.3174;2.3217,-.51,-.9891;2.8072,-1.1025,-1.5657;-1.297,.1904,.8492;-.158,1.27,.9399;1.4413,-.9043,-.8615;-2.158,.5197,1.1213;2.3066,.1663,1.9237;2.656,-.2124,1.1056;.3584,-1.5276,2.7927;.3099,-2.3508,2.2988;-.3915,-1.0177,2.4608;1.4319,2.1482,-1.3029;1.8984,1.305,-1.4382;.6261,2.1175,-1.8761;-.8735,1.8761,-2.5899;-1.3094,1.1073,-2.1894;-.9557,1.7675,-3.538;-1.4371,-.8906,-.1432;-.1398,-1.4385,-.3325;-2.301,-1.8578,.3176;-1.8901,-.3878,-1.3787; -857.98138567 820.33913423 -1678.32051990 -2823.75740143 1145.43688152 -1710.77065362 852.78926795 2.00608839 51.000003052053 51.000003052053 102.000006104106 -54.237352545005 -4.636905432069 -58.874257977074 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 0.0000 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-530.8297 -530.8242 -530.8087 -530.7665 -192.0842 -35.5842 -34.4219 -34.0953 -32.3388 -31.2692 -31.0574 -30.9320 -30.6354 -30.5361 -30.3229 -17.7760 -17.6313 -17.4581 -17.1580 -16.9118 -16.7698 -16.7401 -16.4544 -15.8713 -15.1923 -15.0805 -14.0267 -13.6413 -13.2619 -13.1758 -12.9055 -12.7483 -12.7179 -12.5631 -12.3257 -12.0453 -11.9246 -11.3910 -11.2524 -11.1096 -10.7496 -10.6766 -10.5704 -10.4988 -10.3856 2.1505 3.1085 3.2566 3.9544 4.8337 5.4301 5.8221 6.2381 6.5632 6.7564 7.6272 7.9847 8.4694 8.8977 9.2538 9.6322 9.9371 10.9971 12.2351 12.9108 13.8087 15.1927 20.3940 20.8209 22.1961 22.6267 22.9041 23.1651 23.7974 24.2680 24.6916 24.8270 25.2162 25.4491 25.5229 25.8655 26.3954 26.6926 26.9571 27.2802 27.6729 28.3069 28.6768 29.5047 29.6898 30.0819 30.4207 30.8270 31.0919 31.3882 31.8882 32.2714 32.3499 33.1259 33.2264 33.4679 33.9138 34.1638 34.7428 34.8270 35.1561 35.3868 35.6037 36.1498 36.2858 36.9684 37.0247 37.4698 37.8462 37.9872 39.3020 41.1481 41.5021 42.1213 45.2524 45.9856 46.2719 46.4895 46.9676 46.9926 47.4370 47.6153 47.7151 47.8048 47.8625 47.8913 47.9511 48.0746 48.1896 48.3377 48.4538 48.6097 48.6305 49.0134 49.0414 49.6066 49.6613 50.4890 50.8694 51.0925 51.4321 52.6115 52.7517 53.1362 53.3495 54.2530 55.1100 56.6608 61.5990 64.8297 66.4323 66.8961 67.5693 67.7245 68.2126 68.7966 69.2308 70.2424 71.8288 72.2238 73.1133 73.8834 74.1627 74.5809 75.5770 78.0641 78.7194 83.4634 87.8712 89.0025 89.2675 270.9339 687.9468 689.8052 690.8903 692.2116 694.0544 695.7007 697.8546 890.2643 891.2370 899.2330 -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 -0.892428 0.488614 0.495238 0.462959 -0.876414 0.437338 -0.773107 0.495328 0.467861 0.450980 -0.875889 0.443558 -0.837454 0.441066 0.456106 -0.892777 0.452415 0.471500 -0.868200 0.472362 0.432183 0.729384 -0.418021 -0.365348 -0.397256 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 8.8924 0.5114 0.5048 0.5370 8.8764 0.5627 8.7731 0.5047 0.5321 0.5490 8.8759 0.5564 8.8375 0.5589 0.5439 8.8928 0.5476 0.5285 8.8682 0.5276 0.5678 4.2706 9.4180 9.3653 9.3973 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 -0.8924 0.4886 0.4952 0.4630 -0.8764 0.4373 -0.7731 0.4953 0.4679 0.4510 -0.8759 0.4436 -0.8375 0.4411 0.4561 -0.8928 0.4524 0.4715 -0.8682 0.4724 0.4322 0.7294 -0.4180 -0.3653 -0.3973 1.6897 0.7883 0.7766 0.8101 1.6730 0.7919 1.8653 0.7816 0.7981 0.7754 1.6937 0.8110 1.7111 0.7899 0.7965 1.6831 0.8115 0.8031 1.6690 0.7928 0.7953 3.6121 0.9868 1.0448 1.0217 1.6897 0.7883 0.7766 0.8101 1.6730 0.7919 1.8653 0.7816 0.7981 0.7754 1.6937 0.8110 1.7111 0.7899 0.7965 1.6831 0.8115 0.8031 1.6690 0.7928 0.7953 3.6121 0.9868 1.0448 1.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5402 0.4956 0.5804 0.2483 0.2820 0.6592 0.1492 0.7905 0.6795 0.1041 0.1922 0.7671 0.8043 0.1088 0.7389 0.7847 0.7327 0.7047 0.6408 0.1602 0.6833 0.7949 0.1023 0.8294 1.0108 0.8809 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 16 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010475255 -857.901217247895 14.00172 -13.27414 0.72758 9.46895 -9.69480 -0.22585 1.70113 -2.80011 -1.09898 1.33721 3.39892 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6645,1.8506,1.0244;1.3793,1.2416,1.4627;.9938,2.067,.0363;1.7244,-.5209,2.3179;2.3225,-.5106,-.9891;2.8074,-1.1038,-1.5654;-1.2997,.1935,.8531;-.16,1.2714,.943;1.4425,-.9043,-.861;-2.1621,.5213,1.1224;2.3081,.1667,1.9232;2.6563,-.2138,1.1055;.3598,-1.5289,2.7878;.3132,-2.3532,2.2969;-.392,-1.0231,2.4553;1.43,2.1479,-1.3022;1.8979,1.3059,-1.4385;.6251,2.1165,-1.8763;-.8742,1.8747,-2.5942;-1.3111,1.1083,-2.1898;-.9528,1.7594,-3.5421;-1.4368,-.8874,-.1409;-.1395,-1.4328,-.3286;-2.2998,-1.8557,.3164;-1.8883,-.3826,-1.3767; 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 820.5268881122 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 1.864e-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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6645,1.8506,1.0244;1.3793,1.2416,1.4627;.9938,2.067,.0363;1.7244,-.5209,2.3179;2.3225,-.5106,-.9891;2.8074,-1.1038,-1.5654;-1.2997,.1935,.8531;-.16,1.2714,.943;1.4425,-.9043,-.861;-2.1621,.5213,1.1224;2.3081,.1667,1.9232;2.6563,-.2138,1.1055;.3598,-1.5289,2.7878;.3132,-2.3532,2.2969;-.392,-1.0231,2.4553;1.43,2.1479,-1.3022;1.8979,1.3059,-1.4385;.6251,2.1165,-1.8763;-.8742,1.8747,-2.5942;-1.3111,1.1083,-2.1898;-.9528,1.7594,-3.5421;-1.4368,-.8874,-.1409;-.1395,-1.4328,-.3286;-2.2998,-1.8557,.3164;-1.8883,-.3826,-1.3767; -857.98145831 820.52688811 -1678.50834642 -2824.13355437 1145.62520796 -1710.77657615 852.79511784 2.00608158 51.000004383523 51.000004383523 102.000008767047 -54.238066386804 -4.636992203664 -58.875058590468 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 0.0000 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46.2826 46.4950 46.9689 47.0088 47.4385 47.6169 47.7191 47.8096 47.8633 47.8895 47.9558 48.0781 48.1944 48.3351 48.4495 48.6158 48.6371 49.0261 49.0497 49.6235 49.6631 50.4909 50.8734 51.0945 51.4384 52.6130 52.7525 53.1411 53.3461 54.2630 55.1256 56.6719 61.5845 64.8607 66.4452 66.9257 67.5771 67.7292 68.2147 68.8036 69.2335 70.2449 71.8296 72.2478 73.1207 73.8904 74.1752 74.5848 75.5968 78.0612 78.7270 83.4609 87.8853 88.9974 89.2941 270.9482 687.9575 689.8144 690.8953 692.2117 694.0538 695.6988 697.8594 890.2859 891.2410 899.2571 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 -0.892529 0.488600 0.495302 0.463114 -0.876300 0.437264 -0.773535 0.495549 0.467807 0.450962 -0.875845 0.443543 -0.837890 0.440949 0.456544 -0.892721 0.452416 0.471461 -0.868186 0.472346 0.431974 0.728600 -0.417379 -0.364480 -0.397568 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 8.8925 0.5114 0.5047 0.5369 8.8763 0.5627 8.7735 0.5045 0.5322 0.5490 8.8758 0.5565 8.8379 0.5591 0.5435 8.8927 0.5476 0.5285 8.8682 0.5277 0.5680 4.2714 9.4174 9.3645 9.3976 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 -0.8925 0.4886 0.4953 0.4631 -0.8763 0.4373 -0.7735 0.4955 0.4678 0.4510 -0.8758 0.4435 -0.8379 0.4409 0.4565 -0.8927 0.4524 0.4715 -0.8682 0.4723 0.4320 0.7286 -0.4174 -0.3645 -0.3976 1.6897 0.7883 0.7765 0.8099 1.6730 0.7919 1.8647 0.7814 0.7981 0.7754 1.6939 0.8111 1.7106 0.7900 0.7962 1.6830 0.8115 0.8033 1.6690 0.7929 0.7954 3.6131 0.9875 1.0459 1.0212 1.6897 0.7883 0.7765 0.8099 1.6730 0.7919 1.8647 0.7814 0.7981 0.7754 1.6939 0.8111 1.7106 0.7900 0.7962 1.6830 0.8115 0.8033 1.6690 0.7929 0.7954 3.6131 0.9875 1.0459 1.0212 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5401 0.4958 0.5801 0.2483 0.2816 0.6593 0.1489 0.7905 0.6798 0.1037 0.1923 0.7672 0.8034 0.1085 0.7389 0.7848 0.7323 0.7050 0.6409 0.1602 0.6830 0.7951 0.1026 0.8305 1.0120 0.8801 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 16 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010476394 -857.901234244210 13.99514 -13.26813 0.72701 9.42718 -9.67070 -0.24352 1.68878 -2.78307 -1.09430 1.33616 3.39625 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.663,1.8493,1.0316;1.3819,1.2391,1.4628;.9834,2.0642,.0404;1.7261,-.5239,2.3133;2.3284,-.5141,-.9883;2.8095,-1.1097,-1.5652;-1.3089,.2039,.8685;-.1667,1.2747,.9602;1.4466,-.9015,-.8612;-2.1753,.5276,1.1297;2.3107,.1666,1.9252;2.6612,-.2114,1.1075;.3639,-1.538,2.7759;.3265,-2.3629,2.2875;-.39,-1.0395,2.4386;1.4215,2.1471,-1.2984;1.8938,1.3084,-1.4375;.6206,2.1151,-1.8773;-.8753,1.8681,-2.6127;-1.3152,1.111,-2.1931;-.9381,1.7251,-3.5591;-1.4368,-.8737,-.1333;-.1398,-1.4127,-.3171;-2.2985,-1.8443,.3122;-1.8839,-.3609,-1.3693; 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 820.9089795679 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 1.861e-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 0.014 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 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46.3094 46.5044 46.9630 47.0409 47.4432 47.6180 47.7291 47.8114 47.8679 47.8817 47.9660 48.0834 48.2150 48.3294 48.4455 48.6162 48.6580 49.0472 49.0755 49.6439 49.6832 50.4917 50.8777 51.0949 51.4622 52.6105 52.7487 53.1444 53.3471 54.2954 55.1657 56.6919 61.5231 64.9330 66.4733 67.0020 67.5873 67.7528 68.2070 68.8101 69.2173 70.2456 71.8257 72.2801 73.1078 73.9225 74.2138 74.5436 75.6823 78.0946 78.7335 83.4432 87.9068 88.9568 89.3726 270.9771 687.9810 689.8434 690.9083 692.2172 694.0666 695.6853 697.8726 890.3319 891.2411 899.3129 -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 -0.892814 0.488535 0.495386 0.463019 -0.875837 0.437133 -0.774851 0.496228 0.467346 0.451111 -0.875297 0.443423 -0.838367 0.440319 0.457769 -0.892473 0.452088 0.471398 -0.868152 0.472291 0.431228 0.726501 -0.415488 -0.361830 -0.398668 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 8.8928 0.5115 0.5046 0.5370 8.8758 0.5629 8.7749 0.5038 0.5327 0.5489 8.8753 0.5566 8.8384 0.5597 0.5422 8.8925 0.5479 0.5286 8.8682 0.5277 0.5688 4.2735 9.4155 9.3618 9.3987 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 -0.8928 0.4885 0.4954 0.4630 -0.8758 0.4371 -0.7749 0.4962 0.4673 0.4511 -0.8753 0.4434 -0.8384 0.4403 0.4578 -0.8925 0.4521 0.4714 -0.8682 0.4723 0.4312 0.7265 -0.4155 -0.3618 -0.3987 1.6894 0.7882 0.7764 0.8100 1.6728 0.7921 1.8629 0.7807 0.7983 0.7754 1.6946 0.8110 1.7103 0.7905 0.7953 1.6828 0.8116 0.8036 1.6691 0.7931 0.7960 3.6157 0.9897 1.0493 1.0197 1.6894 0.7882 0.7764 0.8100 1.6728 0.7921 1.8629 0.7807 0.7983 0.7754 1.6946 0.8110 1.7103 0.7905 0.7953 1.6828 0.8116 0.8036 1.6691 0.7931 0.7960 3.6157 0.9897 1.0493 1.0197 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5396 0.4969 0.5789 0.2487 0.2802 0.6594 0.1490 0.7907 0.6812 0.1026 0.1930 0.7672 0.8007 0.1072 0.7393 0.7854 0.7308 0.7062 0.6411 0.1604 0.6820 0.7957 0.1039 0.8339 1.0155 0.8772 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 16 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010476512 -857.901256594133 13.99293 -13.25910 0.73383 9.26852 -9.56482 -0.29630 1.63413 -2.72912 -1.09499 1.35104 3.43407 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6618,1.8494,1.0325;1.3783,1.239,1.467;.9864,2.064,.043;1.7275,-.5239,2.3135;2.3289,-.5133,-.989;2.8109,-1.1092,-1.5649;-1.3089,.2042,.8696;-.1675,1.2749,.9577;1.4477,-.9021,-.8607;-2.1746,.5283,1.1326;2.3107,.1671,1.9241;2.6614,-.2108,1.1062;.3666,-1.5404,2.7753;.3272,-2.3646,2.2848;-.3887,-1.0403,2.4428;1.4195,2.1473,-1.298;1.8932,1.3096,-1.4379;.6187,2.1149,-1.8771;-.8744,1.8666,-2.6155;-1.3147,1.11,-2.1954;-.9346,1.7208,-3.5611;-1.4383,-.8719,-.1333;-.1414,-1.4118,-.3186;-2.3013,-1.8419,.3121;-1.886,-.3582,-1.3688; 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 820.8152315731 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 1.862e-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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-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5398 0.4972 0.5785 0.2485 0.2799 0.6594 0.1488 0.7907 0.6814 0.1024 0.1932 0.7672 0.8011 0.1070 0.7391 0.7853 0.7313 0.7064 0.6409 0.1605 0.6819 0.7957 0.1040 0.8338 1.0150 0.8772 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 16 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010473358 -857.901267714450 14.01256 -13.27312 0.73944 9.25119 -9.55074 -0.29955 1.64199 -2.72840 -1.08641 1.34788 3.42605 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6601,1.8499,1.034;1.377,1.2398,1.468;.9829,2.0647,.0447;1.7291,-.5246,2.3135;2.33,-.5123,-.9884;2.8127,-1.1075,-1.5645;-1.3081,.2041,.8707;-.1686,1.2745,.9594;1.4484,-.9016,-.8611;-2.1721,.5291,1.1383;2.3104,.1674,1.9226;2.6617,-.2097,1.1046;.3715,-1.5452,2.7752;.3283,-2.3669,2.2797;-.386,-1.0418,2.4517;1.417,2.1481,-1.2971;1.8929,1.3116,-1.4369;.6171,2.1147,-1.8778;-.8712,1.864,-2.6202;-1.3133,1.1091,-2.199;-.9268,1.7131,-3.5646;-1.4416,-.8691,-.1337;-.1452,-1.4114,-.3223;-2.3073,-1.8383,.3121;-1.8905,-.3541,-1.3678; 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 820.5767816266 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 1.867e-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 0.014 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 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AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6572,1.8502,1.0381;1.3748,1.2399,1.4702;.9789,2.0663,.0499;1.732,-.5294,2.3091;2.3318,-.5109,-.9869;2.8149,-1.1059,-1.5628;-1.3102,.2069,.8766;-.1711,1.2737,.9623;1.4495,-.8993,-.8616;-2.1723,.5325,1.1498;2.31,.1673,1.9218;2.6635,-.2037,1.1019;.3791,-1.5558,2.7735;.3363,-2.372,2.2683;-.3798,-1.0496,2.4579;1.4109,2.1508,-1.2947;1.8911,1.3171,-1.4342;.6128,2.1145,-1.878;-.8655,1.8576,-2.6331;-1.3119,1.1087,-2.2053;-.9071,1.6894,-3.5758;-1.4483,-.8615,-.1312;-.1529,-1.4067,-.3242;-2.3174,-1.8296,.3132;-1.8978,-.3427,-1.3634; 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 820.2303020466 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 1.870e-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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46.2789 46.4842 46.9625 47.0204 47.4352 47.6206 47.7334 47.8023 47.8655 47.8837 47.9625 48.0823 48.2156 48.3218 48.4489 48.6112 48.6508 49.0393 49.0541 49.6224 49.6373 50.4719 50.8709 51.0997 51.4562 52.6138 52.7350 53.1387 53.3417 54.2932 55.0742 56.6639 61.5656 64.8440 66.4381 66.9098 67.5476 67.7347 68.2145 68.7635 69.2023 70.2578 71.8616 72.2277 73.1338 73.8999 74.2204 74.4247 75.7568 78.1530 78.7346 83.4375 87.8413 88.9485 89.3147 270.9448 687.9246 689.8084 690.8704 692.1940 694.0551 695.6969 697.8644 890.2918 891.2224 899.2458 -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 -0.892928 0.488627 0.495516 0.462978 -0.875132 0.437237 -0.773777 0.496657 0.466689 0.451310 -0.876064 0.443711 -0.837153 0.440690 0.456915 -0.893086 0.451455 0.471604 -0.867833 0.472487 0.431186 0.727947 -0.416907 -0.363998 -0.398134 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 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0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5400 0.4988 0.5770 0.2483 0.2786 0.6594 0.1488 0.7905 0.6829 0.1012 0.1944 0.7669 0.8032 0.1060 0.7385 0.7849 0.7333 0.7078 0.6400 0.1613 0.6816 0.7957 0.1044 0.8329 1.0126 0.8776 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 16 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010457966 -857.901280947515 14.12831 -13.36170 0.76661 9.16231 -9.47055 -0.30824 1.64143 -2.71367 -1.07223 1.35366 3.44072 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6526,1.8509,1.045;1.3728,1.2401,1.472;.9677,2.0683,.0563;1.7377,-.5316,2.3052;2.3328,-.509,-.9829;2.8167,-1.1039,-1.5584;-1.3154,.2135,.8863;-.1771,1.2741,.9731;1.4495,-.8953,-.8619;-2.1756,.538,1.1665;2.3118,.1683,1.9182;2.6646,-.1994,1.0964;.3935,-1.5723,2.764;.3494,-2.3804,2.2462;-.372,-1.0658,2.4652;1.4031,2.1553,-1.2903;1.8898,1.3258,-1.4303;.6086,2.1148,-1.8787;-.8554,1.8463,-2.6537;-1.3108,1.1084,-2.2152;-.8744,1.6509,-3.5931;-1.4583,-.8497,-.1256;-.1646,-1.3975,-.3229;-2.3304,-1.8164,.3163;-1.9081,-.3253,-1.3554; 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 819.9244437649 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 1.875e-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 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46.2801 46.4809 46.9604 47.0267 47.4256 47.6204 47.7396 47.7975 47.8596 47.8811 47.9651 48.0832 48.2256 48.3129 48.4463 48.6053 48.6604 49.0435 49.0624 49.6075 49.6297 50.4531 50.8677 51.1017 51.4664 52.6120 52.7199 53.1343 53.3353 54.2919 55.0327 56.6709 61.5818 64.8201 66.4281 66.8701 67.5249 67.7449 68.1868 68.7027 69.1562 70.2785 71.8831 72.2252 73.1536 73.9100 74.1382 74.4070 75.7864 78.2023 78.7183 83.4368 87.8272 88.9441 89.3144 270.9546 687.8886 689.7838 690.8328 692.1751 694.0659 695.6948 697.8713 890.2885 891.2193 899.2353 -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 -0.892960 0.488580 0.495493 0.463042 -0.874476 0.437318 -0.773356 0.497034 0.466259 0.451314 -0.876543 0.443985 -0.836746 0.440897 0.456741 -0.893203 0.450863 0.471623 -0.867180 0.472544 0.430839 0.727544 -0.417249 -0.364360 -0.398003 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 8.8930 0.5114 0.5045 0.5370 8.8745 0.5627 8.7734 0.5030 0.5337 0.5487 8.8765 0.5560 8.8367 0.5591 0.5433 8.8932 0.5491 0.5284 8.8672 0.5275 0.5692 4.2725 9.4172 9.3644 9.3980 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 -0.8930 0.4886 0.4955 0.4630 -0.8745 0.4373 -0.7734 0.4970 0.4663 0.4513 -0.8765 0.4440 -0.8367 0.4409 0.4567 -0.8932 0.4509 0.4716 -0.8672 0.4725 0.4308 0.7275 -0.4172 -0.3644 -0.3980 1.6894 0.7884 0.7770 0.8099 1.6739 0.7919 1.8639 0.7796 0.7992 0.7753 1.6934 0.8110 1.7117 0.7902 0.7949 1.6811 0.8120 0.8034 1.6709 0.7929 0.7962 3.6144 0.9872 1.0458 1.0207 1.6894 0.7884 0.7770 0.8099 1.6739 0.7919 1.8639 0.7796 0.7992 0.7753 1.6934 0.8110 1.7117 0.7902 0.7949 1.6811 0.8120 0.8034 1.6709 0.7929 0.7962 3.6144 0.9872 1.0458 1.0207 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5400 0.5005 0.5753 0.2483 0.2770 0.6598 0.1483 0.7905 0.6844 0.1956 0.7669 0.8042 0.1047 0.7376 0.7846 0.7349 0.7094 0.6394 0.1619 0.6814 0.7960 0.1045 0.8333 1.0120 0.8776 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010446378 -857.901277645170 14.23070 -13.44303 0.78767 9.04890 -9.38000 -0.33110 1.61043 -2.67101 -1.06058 1.36194 3.46178 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6516,1.8511,1.0458;1.3726,1.2403,1.4715;.9663,2.0695,.0574;1.7388,-.5324,2.3032;2.3312,-.5088,-.9816;2.8152,-1.1043,-1.5563;-1.3173,.2153,.8878;-.1783,1.274,.9742;1.4476,-.8939,-.8616;-2.1772,.5392,1.1692;2.3121,.1688,1.9175;2.6642,-.1972,1.0948;.3958,-1.5756,2.7618;.3535,-2.3806,2.2394;-.3702,-1.0697,2.4648;1.4032,2.1575,-1.2893;1.891,1.3287,-1.4283;.6096,2.1148,-1.8788;-.8516,1.8425,-2.6568;-1.3095,1.1064,-2.2188;-.8685,1.6464,-3.5948;-1.4609,-.8484,-.1235;-.1676,-1.3965,-.3213;-2.3323,-1.815,.3191;-1.9109,-.324,-1.353; 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 819.9178793510 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 1.874e-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 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46.2873 46.4839 46.9578 47.0290 47.4219 47.6179 47.7371 47.7957 47.8551 47.8778 47.9614 48.0801 48.2209 48.3111 48.4473 48.6020 48.6607 49.0492 49.0613 49.6078 49.6280 50.4508 50.8686 51.1018 51.4661 52.6126 52.7150 53.1338 53.3369 54.2875 55.0363 56.6788 61.5848 64.8289 66.4310 66.8692 67.5272 67.7537 68.1958 68.7065 69.1627 70.2875 71.8866 72.2354 73.1568 73.9148 74.1287 74.4111 75.7885 78.2132 78.7053 83.4403 87.8359 88.9538 89.3212 270.9637 687.8932 689.7835 690.8208 692.1733 694.0740 695.6883 697.8723 890.2951 891.2267 899.2478 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 -0.893025 0.488498 0.495426 0.462905 -0.874423 0.437369 -0.773460 0.497192 0.466217 0.451355 -0.876464 0.443950 -0.836513 0.440802 0.456748 -0.893079 0.450737 0.471714 -0.867423 0.472608 0.431035 0.727118 -0.417254 -0.364124 -0.397908 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 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0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5400 0.5008 0.5748 0.2484 0.2768 0.6599 0.1484 0.7904 0.6846 0.1959 0.7669 0.8041 0.1046 0.7375 0.7846 0.7352 0.7098 0.6395 0.1617 0.6816 0.7958 0.1044 0.8333 1.0123 0.8780 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 6 7 6 9 6 21 8 22 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.010445917 -857.901281858621 14.25437 -13.46264 0.79173 9.03930 -9.36997 -0.33066 1.58949 -2.65593 -1.06644 1.36875 3.47909 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6516,1.8511,1.0458;1.3726,1.2403,1.4715;.9663,2.0695,.0574;1.7388,-.5324,2.3032;2.3312,-.5088,-.9816;2.8152,-1.1043,-1.5563;-1.3173,.2153,.8878;-.1783,1.274,.9742;1.4476,-.8939,-.8616;-2.1772,.5392,1.1692;2.3121,.1688,1.9175;2.6642,-.1972,1.0948;.3958,-1.5756,2.7618;.3535,-2.3806,2.2394;-.3702,-1.0697,2.4648;1.4032,2.1575,-1.2893;1.891,1.3287,-1.4283;.6096,2.1148,-1.8788;-.8516,1.8425,-2.6568;-1.3095,1.1064,-2.2188;-.8685,1.6464,-3.5948;-1.4609,-.8484,-.1235;-.1676,-1.3965,-.3213;-2.3323,-1.815,.3191;-1.9109,-.324,-1.353; 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 819.9178793510 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 1.874e-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 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