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:.6867,1.814,-.8298;1.0429,2.2218,.04;1.3936,1.1192,-1.2079;1.3147,3.6415,1.5901;.4824,1.2522,3.3417;1.1512,.6444,3.6665;-1.1868,.2455,-.1357;-.1268,1.252,-.5789;-.2069,.6741,2.9763;-2.0573,.5789,.0947;1.5012,2.7232,1.3856;1.1361,2.1842,2.1339;-1.399,-2.1078,-2.4505;-1.9909,-1.3577,-2.5528;-1.3373,-2.2335,-1.4898;2.2405,.0578,-1.6178;1.8029,-.4499,-2.3581;2.2289,-.5443,-.8651;.947,-1.3008,-3.4361;.0849,-1.6249,-3.0799;1.3734,-2.0585,-3.8392;-.754,-.8364,.7625;.6391,-.8827,.7472;-1.2092,-.5856,2.0751;-1.2707,-2.0685,.3353; 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 801.2954740868 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 1.991e-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:.6867,1.814,-.8298;1.0429,2.2218,.04;1.3936,1.1192,-1.2079;1.3147,3.6415,1.5901;.4824,1.2522,3.3417;1.1512,.6444,3.6665;-1.1868,.2455,-.1357;-.1268,1.252,-.5789;-.2069,.6741,2.9763;-2.0573,.5789,.0947;1.5012,2.7232,1.3856;1.1361,2.1842,2.1339;-1.399,-2.1078,-2.4505;-1.9909,-1.3577,-2.5528;-1.3373,-2.2335,-1.4898;2.2405,.0578,-1.6178;1.8029,-.4499,-2.3581;2.2289,-.5443,-.8651;.947,-1.3008,-3.4361;.0849,-1.6249,-3.0799;1.3734,-2.0585,-3.8392;-.754,-.8364,.7625;.6391,-.8827,.7472;-1.2092,-.5856,2.0751;-1.2707,-2.0685,.3353; -857.97906359 801.29547409 -1659.27453768 -2786.39197185 1127.11743417 -1710.78436506 852.80530146 2.00606676 50.999969288045 50.999969288045 101.999938576090 -54.242923920502 -4.637419404700 -58.880343325203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5319 -681.4036 -681.3782 -531.6537 -530.9374 -530.8685 -530.7314 -530.5189 -530.4987 -530.3046 -191.9116 -35.4106 -34.1536 -34.0835 -32.1976 -31.1027 -30.8241 -30.6166 -30.5472 -30.1754 -30.0452 -17.6565 -17.3904 -17.3066 -16.9276 -16.6912 -16.5896 -16.4116 -16.3029 -15.7248 -15.0383 -14.9635 -14.0332 -13.4534 -13.2805 -12.9960 -12.8848 -12.5014 -12.4502 -12.2321 -11.9590 -11.7186 -11.5893 -11.3030 -11.1493 -10.8915 -10.6317 -10.5297 -10.3445 -10.2022 -10.1381 2.6473 3.1462 3.7861 3.9720 4.2567 4.7127 6.1125 6.2988 6.6089 7.6476 7.9771 8.3886 8.7205 9.2224 9.4838 10.0959 10.3201 10.9570 12.4581 13.5117 13.7697 15.1780 20.5839 21.1152 22.2157 22.6697 23.0468 23.4573 23.5246 23.8816 24.3695 24.7562 25.0847 25.6093 25.8869 26.1889 26.4350 26.8825 27.2967 27.4279 28.0299 28.3327 28.6751 28.8926 30.3483 30.4922 30.8498 31.1934 31.7970 32.0483 32.2618 32.3996 32.6811 32.8897 33.0431 33.3235 33.5862 33.6880 34.0646 34.4371 35.0122 35.0831 35.5319 35.8080 35.8795 37.0993 37.3718 37.8551 38.4335 39.4064 39.9245 40.1310 41.4216 41.9974 45.0239 45.8413 46.1584 46.5461 46.7769 47.2455 47.4731 47.5953 47.7889 47.8224 48.0229 48.0575 48.1638 48.2842 48.4898 48.6337 48.9149 48.9195 49.1384 49.1973 49.4475 49.7011 50.1601 50.3778 50.5021 51.4488 51.9742 51.9762 52.6161 52.8489 53.4699 54.5223 54.6982 56.6631 61.9258 65.4602 66.7673 67.1919 67.4470 68.1448 68.5578 68.9959 69.4440 70.9153 72.6799 73.4386 74.1010 74.5393 75.1729 75.4868 76.6612 78.4226 79.2438 83.4691 88.3434 89.0104 89.4220 270.7153 688.1333 689.1799 692.1166 693.4805 695.4504 696.0403 698.0944 890.5327 891.1552 899.0240 -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 -0.897143 0.496343 0.501215 0.435435 -0.859280 0.436832 -0.767315 0.506112 0.479158 0.443380 -0.877686 0.473260 -0.856131 0.428529 0.479212 -0.879692 0.479282 0.447753 -0.879953 0.464160 0.426339 0.720564 -0.401625 -0.407355 -0.391394 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 8.8971 0.5037 0.4988 0.5646 8.8593 0.5632 8.7673 0.4939 0.5208 0.5566 8.8777 0.5267 8.8561 0.5715 0.5208 8.8797 0.5207 0.5522 8.8800 0.5358 0.5737 4.2794 9.4016 9.4074 9.3914 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 -0.8971 0.4963 0.5012 0.4354 -0.8593 0.4368 -0.7673 0.5061 0.4792 0.4434 -0.8777 0.4733 -0.8561 0.4285 0.4792 -0.8797 0.4793 0.4478 -0.8800 0.4642 0.4263 0.7206 -0.4016 -0.4074 -0.3914 1.6904 0.7809 0.7701 0.7921 1.6946 0.7905 1.8591 0.7684 0.7862 0.7824 1.6707 0.8014 1.6943 0.7994 0.7856 1.6931 0.7964 0.7963 1.6553 0.8093 0.7993 3.6326 1.0008 1.0068 1.0262 1.6904 0.7809 0.7701 0.7921 1.6946 0.7905 1.8591 0.7684 0.7862 0.7824 1.6707 0.8014 1.6943 0.7994 0.7856 1.6931 0.7964 0.7963 1.6553 0.8093 0.7993 3.6326 1.0008 1.0068 1.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5560 0.5004 0.5598 0.2211 0.2700 0.7903 0.7916 0.6835 0.1740 0.2028 0.7721 0.8402 0.6254 0.7945 0.6860 0.1659 0.6134 0.7594 0.1817 0.6427 0.7984 0.9244 0.8677 0.8933 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009632994 -857.900747453919 7.01935 -6.94641 0.07294 9.20794 -8.15673 1.05121 -8.83172 8.82297 -0.00875 1.05377 2.67848 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:.6858,1.8136,-.8294;1.043,2.2217,.0396;1.3921,1.1185,-1.2078;1.315,3.6419,1.5888;.481,1.2524,3.3391;1.1506,.6475,3.6672;-1.1874,.2484,-.1319;-.1279,1.2522,-.5768;-.2063,.6719,2.974;-2.0573,.5813,.0988;1.5023,2.7237,1.3852;1.1373,2.1839,2.1331;-1.399,-2.1072,-2.4516;-1.9882,-1.3556,-2.5464;-1.3366,-2.2385,-1.4923;2.239,.0572,-1.6174;1.8024,-.4515,-2.3578;2.2289,-.5438,-.8642;.95,-1.3017,-3.4365;.0845,-1.6233,-3.0868;1.3758,-2.0595,-3.8396;-.7551,-.8361,.7631;.6384,-.8837,.7471;-1.2089,-.5887,2.0767;-1.2729,-2.0667,.3331; 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 801.3168111929 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 1.990e-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 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:.6858,1.8136,-.8294;1.043,2.2217,.0396;1.3921,1.1185,-1.2078;1.315,3.6419,1.5888;.481,1.2524,3.3391;1.1506,.6475,3.6672;-1.1874,.2484,-.1319;-.1279,1.2522,-.5768;-.2063,.6719,2.974;-2.0573,.5813,.0988;1.5023,2.7237,1.3852;1.1373,2.1839,2.1331;-1.399,-2.1072,-2.4516;-1.9882,-1.3556,-2.5464;-1.3366,-2.2385,-1.4923;2.239,.0572,-1.6174;1.8024,-.4515,-2.3578;2.2289,-.5438,-.8642;.95,-1.3017,-3.4365;.0845,-1.6233,-3.0868;1.3758,-2.0595,-3.8396;-.7551,-.8361,.7631;.6384,-.8837,.7471;-1.2089,-.5887,2.0767;-1.2729,-2.0667,.3331; -857.97906896 801.31681119 -1659.29588016 -2786.43404424 1127.13816408 -1710.79056610 852.81149714 2.00605945 50.999969404225 50.999969404225 101.999938808451 -54.243833386415 -4.637496478543 -58.881329864958 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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45.8456 46.1604 46.5489 46.7801 47.2492 47.4771 47.5920 47.7858 47.8275 48.0271 48.0552 48.1655 48.2847 48.4904 48.6256 48.9119 48.9225 49.1432 49.2018 49.4510 49.7024 50.1651 50.3795 50.4927 51.4430 51.9707 51.9732 52.6179 52.8538 53.4746 54.5192 54.6950 56.6618 61.9263 65.4633 66.7564 67.2187 67.4486 68.1655 68.5592 68.9939 69.4278 70.9232 72.6972 73.4552 74.1169 74.5499 75.1794 75.5050 76.6836 78.4392 79.2692 83.4725 88.3394 89.0092 89.4204 270.7167 688.1356 689.1848 692.1157 693.4727 695.4569 696.0288 698.1038 890.5321 891.1574 899.0220 -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 -0.897241 0.496227 0.501244 0.435394 -0.859496 0.436792 -0.767320 0.506232 0.479367 0.443526 -0.877747 0.473277 -0.856101 0.428598 0.478937 -0.879919 0.479473 0.447772 -0.879925 0.464296 0.426518 0.720694 -0.401986 -0.407226 -0.391386 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 8.8972 0.5038 0.4988 0.5646 8.8595 0.5632 8.7673 0.4938 0.5206 0.5565 8.8777 0.5267 8.8561 0.5714 0.5211 8.8799 0.5205 0.5522 8.8799 0.5357 0.5735 4.2793 9.4020 9.4072 9.3914 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 -0.8972 0.4962 0.5012 0.4354 -0.8595 0.4368 -0.7673 0.5062 0.4794 0.4435 -0.8777 0.4733 -0.8561 0.4286 0.4789 -0.8799 0.4795 0.4478 -0.8799 0.4643 0.4265 0.7207 -0.4020 -0.4072 -0.3914 1.6902 0.7810 0.7701 0.7921 1.6943 0.7905 1.8591 0.7682 0.7861 0.7822 1.6706 0.8014 1.6943 0.7993 0.7859 1.6928 0.7961 0.7963 1.6555 0.8092 0.7991 3.6324 1.0003 1.0070 1.0262 1.6902 0.7810 0.7701 0.7921 1.6943 0.7905 1.8591 0.7682 0.7861 0.7822 1.6706 0.8014 1.6943 0.7993 0.7859 1.6928 0.7961 0.7963 1.6555 0.8092 0.7991 3.6324 1.0003 1.0070 1.0262 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5562 0.5004 0.5595 0.2211 0.2700 0.7903 0.7916 0.6831 0.1740 0.2029 0.7719 0.8402 0.6253 0.7944 0.6867 0.1654 0.6131 0.7594 0.1817 0.6430 0.7982 0.9239 0.8676 0.8937 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009632389 -857.900769166781 7.02944 -6.95452 0.07492 9.20910 -8.16196 1.04713 -8.83100 8.82212 -0.00889 1.04985 2.66849 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:.6828,1.8117,-.8282;1.0438,2.2207,.0379;1.3873,1.1156,-1.2079;1.318,3.6437,1.583;.477,1.2528,3.3311;1.1484,.6563,3.6699;-1.1896,.2571,-.1189;-.1313,1.2523,-.5699;-.2044,.6655,2.9665;-2.0582,.5893,.1139;1.506,2.7248,1.3842;1.136,2.1855,2.1304;-1.4011,-2.1042,-2.4583;-1.9804,-1.3438,-2.528;-1.3317,-2.2527,-1.5027;2.234,.0553,-1.6183;1.8,-.4554,-2.3599;2.2275,-.5437,-.864;.9563,-1.3028,-3.4421;.0932,-1.6255,-3.0901;1.3846,-2.0604,-3.8424;-.7588,-.8362,.7658;.6357,-.8879,.7458;-1.2069,-.5985,2.0827;-1.2815,-2.0617,.3272; 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 801.2185574884 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.987e-02 Time for diagonalization 0.010 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 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.8501 46.1537 46.5542 46.7849 47.2506 47.4886 47.5818 47.7807 47.8390 48.0286 48.0527 48.1625 48.2921 48.4628 48.6042 48.9021 48.9296 49.1456 49.2037 49.4445 49.7046 50.1776 50.3852 50.4658 51.4261 51.9487 51.9640 52.6144 52.8652 53.4781 54.5065 54.7065 56.6677 61.9179 65.4575 66.7139 67.2576 67.3779 68.1995 68.5480 69.0045 69.3995 70.9375 72.7306 73.4899 74.1359 74.5553 75.0978 75.5441 76.6775 78.4689 79.3244 83.4763 88.3262 89.0012 89.4005 270.7127 688.1256 689.1901 692.1081 693.4391 695.4794 696.0193 698.1229 890.5288 891.1592 899.0170 -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 -0.897515 0.495827 0.501312 0.435179 -0.860222 0.436725 -0.767401 0.506556 0.479972 0.443966 -0.877796 0.473301 -0.855228 0.428978 0.477638 -0.880382 0.479501 0.447700 -0.878970 0.464048 0.426924 0.721056 -0.402944 -0.406906 -0.391321 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 8.8975 0.5042 0.4987 0.5648 8.8602 0.5633 8.7674 0.4934 0.5200 0.5560 8.8778 0.5267 8.8552 0.5710 0.5224 8.8804 0.5205 0.5523 8.8790 0.5360 0.5731 4.2789 9.4029 9.4069 9.3913 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 -0.8975 0.4958 0.5013 0.4352 -0.8602 0.4367 -0.7674 0.5066 0.4800 0.4440 -0.8778 0.4733 -0.8552 0.4290 0.4776 -0.8804 0.4795 0.4477 -0.8790 0.4640 0.4269 0.7211 -0.4029 -0.4069 -0.3913 1.6898 0.7816 0.7700 0.7923 1.6933 0.7906 1.8590 0.7676 0.7858 0.7819 1.6705 0.8012 1.6954 0.7991 0.7866 1.6919 0.7960 0.7963 1.6569 0.8095 0.7988 3.6319 0.9989 1.0076 1.0261 1.6898 0.7816 0.7700 0.7923 1.6933 0.7906 1.8590 0.7676 0.7858 0.7819 1.6705 0.8012 1.6954 0.7991 0.7866 1.6919 0.7960 0.7963 1.6569 0.8095 0.7988 3.6319 0.9989 1.0076 1.0261 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5568 0.5003 0.5585 0.2210 0.2700 0.7904 0.7917 0.6817 0.1740 0.2033 0.7715 0.8399 0.6251 0.7941 0.6895 0.1645 0.6122 0.7594 0.1825 0.6442 0.7979 0.9224 0.8672 0.8952 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009631135 -857.900788821946 7.07410 -6.98031 0.09379 9.22045 -8.18478 1.03567 -8.81980 8.82391 0.00411 1.03992 2.64327 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:.6819,1.8111,-.8284;1.0435,2.2207,.0373;1.3864,1.115,-1.2083;1.3187,3.6438,1.5825;.4763,1.2537,3.3308;1.1477,.6577,3.6708;-1.1901,.2568,-.1169;-.1321,1.2517,-.569;-.2048,.6658,2.9662;-2.0588,.5897,.1166;1.5064,2.7248,1.3837;1.1357,2.1859,2.1298;-1.4,-2.1032,-2.4583;-1.9776,-1.3403,-2.5275;-1.3312,-2.2531,-1.5027;2.2335,.0548,-1.618;1.8002,-.4553,-2.3602;2.2263,-.5449,-.864;.9582,-1.3037,-3.443;.0921,-1.6245,-3.0964;1.3864,-2.0614,-3.8434;-.759,-.837,.7671;.6353,-.8891,.7451;-1.2054,-.5988,2.0844;-1.2829,-2.0621,.3293; 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 801.1678271442 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 1.986e-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 0.009 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 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45.8500 46.1561 46.5559 46.7861 47.2532 47.4907 47.5830 47.7831 47.8400 48.0323 48.0535 48.1643 48.2934 48.4704 48.6018 48.9030 48.9321 49.1468 49.2064 49.4471 49.7042 50.1793 50.3871 50.4644 51.4310 51.9492 51.9653 52.6214 52.8650 53.4794 54.5065 54.7027 56.6661 61.9185 65.4552 66.7173 67.2445 67.3615 68.1924 68.5488 69.0065 69.3857 70.9372 72.7237 73.4867 74.1274 74.5253 75.0976 75.5471 76.6871 78.4621 79.3192 83.4779 88.3333 89.0030 89.4045 270.7175 688.1225 689.1884 692.1039 693.4345 695.4811 696.0068 698.1214 890.5306 891.1644 899.0233 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 -0.897548 0.495805 0.501311 0.435129 -0.860328 0.436684 -0.767437 0.506522 0.480001 0.443898 -0.877744 0.473267 -0.855123 0.428904 0.477678 -0.880410 0.479596 0.447766 -0.879161 0.464106 0.426988 0.721032 -0.402782 -0.406947 -0.391206 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 8.8975 0.5042 0.4987 0.5649 8.8603 0.5633 8.7674 0.4935 0.5200 0.5561 8.8777 0.5267 8.8551 0.5711 0.5223 8.8804 0.5204 0.5522 8.8792 0.5359 0.5730 4.2790 9.4028 9.4069 9.3912 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 -0.8975 0.4958 0.5013 0.4351 -0.8603 0.4367 -0.7674 0.5065 0.4800 0.4439 -0.8777 0.4733 -0.8551 0.4289 0.4777 -0.8804 0.4796 0.4478 -0.8792 0.4641 0.4270 0.7210 -0.4028 -0.4069 -0.3912 1.6897 0.7816 0.7700 0.7923 1.6932 0.7906 1.8589 0.7676 0.7858 0.7819 1.6706 0.8013 1.6954 0.7991 0.7866 1.6919 0.7959 0.7963 1.6566 0.8095 0.7988 3.6319 0.9991 1.0075 1.0262 1.6897 0.7816 0.7700 0.7923 1.6932 0.7906 1.8589 0.7676 0.7858 0.7819 1.6706 0.8013 1.6954 0.7991 0.7866 1.6919 0.7959 0.7963 1.6566 0.8095 0.7988 3.6319 0.9991 1.0075 1.0262 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5569 0.5003 0.5584 0.2210 0.2700 0.7905 0.7917 0.6814 0.1740 0.2034 0.7716 0.8396 0.6251 0.7941 0.6896 0.1643 0.6123 0.7593 0.1822 0.6443 0.7979 0.9226 0.8669 0.8956 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009629569 -857.900797747966 7.07393 -6.98138 0.09255 9.22830 -8.19159 1.03671 -8.83209 8.83071 -0.00138 1.04083 2.64558 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:.6799,1.8095,-.829;1.0418,2.2207,.0358;1.385,1.1135,-1.2085;1.3194,3.6432,1.5829;.4745,1.2567,3.3314;1.1454,.661,3.6732;-1.191,.2538,-.1145;-.1335,1.2493,-.5682;-.2062,.6677,2.967;-2.0597,.5884,.1206;1.5063,2.7244,1.3819;1.1373,2.1853,2.1284;-1.3977,-2.0988,-2.4584;-1.9721,-1.3325,-2.5303;-1.3327,-2.2496,-1.5025;2.2328,.0539,-1.6185;1.8014,-.4552,-2.3621;2.223,-.5475,-.8655;.9599,-1.3044,-3.4469;.0938,-1.6254,-3.1005;1.389,-2.0622,-3.8466;-.7585,-.8393,.7699;.635,-.892,.7441;-1.202,-.5981,2.088;-1.2843,-2.0644,.3358; 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 801.0545560651 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.985e-02 Time for diagonalization 0.010 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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H O H H O H H B F F F 8.8975 0.5042 0.4987 0.5649 8.8604 0.5635 8.7676 0.4936 0.5200 0.5563 8.8777 0.5268 8.8550 0.5710 0.5222 8.8803 0.5205 0.5522 8.8792 0.5359 0.5731 4.2791 9.4023 9.4072 9.3909 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 -0.8975 0.4958 0.5013 0.4351 -0.8604 0.4365 -0.7676 0.5064 0.4800 0.4437 -0.8777 0.4732 -0.8550 0.4290 0.4778 -0.8803 0.4795 0.4478 -0.8792 0.4641 0.4269 0.7209 -0.4023 -0.4072 -0.3909 1.6898 0.7816 0.7700 0.7923 1.6930 0.7907 1.8587 0.7677 0.7859 0.7821 1.6706 0.8014 1.6955 0.7992 0.7864 1.6921 0.7961 0.7963 1.6566 0.8094 0.7989 3.6321 0.9998 1.0073 1.0265 1.6898 0.7816 0.7700 0.7923 1.6930 0.7907 1.8587 0.7677 0.7859 0.7821 1.6706 0.8014 1.6955 0.7992 0.7864 1.6921 0.7961 0.7963 1.6566 0.8094 0.7989 3.6321 0.9998 1.0073 1.0265 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5570 0.5003 0.5583 0.2209 0.2699 0.7905 0.7919 0.6812 0.1741 0.2036 0.7717 0.8390 0.6253 0.7940 0.6899 0.1642 0.6127 0.7592 0.1820 0.6444 0.7979 0.9233 0.8662 0.8966 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009627553 -857.900802864560 7.07056 -6.97735 0.09321 9.24416 -8.20654 1.03762 -8.85688 8.85043 -0.00645 1.04182 2.64810 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:.6779,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5068,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6187;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; 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 800.9935626067 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 1.983e-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 0.012 sec Total time needed 0.022 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:.6779,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5068,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6187;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; -857.97902756 800.99356261 -1658.97259016 -2785.77942093 1126.80683077 -1710.78930405 852.81027649 2.00606085 50.999965672827 50.999965672827 101.999931345654 -54.243683595641 -4.637418047050 -58.881101642691 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 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45.8492 46.1627 46.5550 46.7829 47.2579 47.4914 47.5787 47.7848 47.8387 48.0321 48.0566 48.1613 48.2899 48.4721 48.5984 48.9009 48.9330 49.1470 49.2068 49.4421 49.7009 50.1812 50.3878 50.4707 51.4363 51.9525 51.9667 52.6317 52.8627 53.4803 54.5056 54.7040 56.6669 61.9098 65.4511 66.7401 67.2004 67.3599 68.1577 68.5561 69.0078 69.3850 70.9304 72.7151 73.4795 74.1029 74.4824 75.0546 75.5405 76.6543 78.4443 79.2983 83.4762 88.3508 89.0092 89.4175 270.7217 688.1152 689.1855 692.0889 693.4260 695.4809 695.9811 698.1142 890.5330 891.1785 899.0412 -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 -0.897580 0.495867 0.501282 0.435083 -0.860642 0.436511 -0.767857 0.506414 0.480030 0.443785 -0.877654 0.473148 -0.854838 0.429066 0.477679 -0.880292 0.479389 0.447919 -0.879102 0.463969 0.426927 0.720973 -0.402082 -0.407296 -0.390698 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 8.8976 0.5041 0.4987 0.5649 8.8606 0.5635 8.7679 0.4936 0.5200 0.5562 8.8777 0.5269 8.8548 0.5709 0.5223 8.8803 0.5206 0.5521 8.8791 0.5360 0.5731 4.2790 9.4021 9.4073 9.3907 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 -0.8976 0.4959 0.5013 0.4351 -0.8606 0.4365 -0.7679 0.5064 0.4800 0.4438 -0.8777 0.4731 -0.8548 0.4291 0.4777 -0.8803 0.4794 0.4479 -0.8791 0.4640 0.4269 0.7210 -0.4021 -0.4073 -0.3907 1.6897 0.7815 0.7700 0.7924 1.6927 0.7907 1.8584 0.7677 0.7859 0.7821 1.6707 0.8014 1.6955 0.7991 0.7864 1.6922 0.7962 0.7963 1.6566 0.8095 0.7989 3.6320 1.0001 1.0072 1.0267 1.6897 0.7815 0.7700 0.7924 1.6927 0.7907 1.8584 0.7677 0.7859 0.7821 1.6707 0.8014 1.6955 0.7991 0.7864 1.6922 0.7962 0.7963 1.6566 0.8095 0.7989 3.6320 1.0001 1.0072 1.0267 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5570 0.5003 0.5582 0.2208 0.2700 0.7905 0.7919 0.6808 0.1740 0.2037 0.7717 0.8384 0.6253 0.7938 0.6904 0.1640 0.6129 0.7590 0.1819 0.6446 0.7979 0.9234 0.8657 0.8974 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009627592 -857.900804747735 7.06823 -6.97371 0.09453 9.25855 -8.21988 1.03866 -8.87720 8.86650 -0.01071 1.04301 2.65113 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:.6779,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5068,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6187;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; 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 800.9935626067 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 1.983e-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;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:.6779,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5068,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6187;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; -857.97903392 800.99356261 -1658.97259653 -2785.77983930 1126.80724277 -1710.78970502 852.81067109 2.00606039 50.999965673290 50.999965673290 101.999931346581 -54.243695272130 -4.637418498804 -58.881113770934 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 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