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:.3575,2.1732,1.1343;.9703,1.41,1.4433;.7459,2.5797,.2649;2.0533,-.3025,.9969;1.1077,.6946,-2.2473;.2168,.3747,-2.0572;-1.7614,.9814,.6119;-.5579,1.7235,.9238;1.6857,.0665,-1.7817;-2.5269,1.2021,1.1462;1.6862,.1181,1.8029;.9604,-.4622,2.0613;.5113,-3.0645,-.4151;-.029,-3.0318,-1.2094;-.0547,-2.6592,.2583;1.3251,2.983,-1.0261;1.2875,2.1587,-1.5904;.8642,3.6772,-1.5005;2.3692,-1.1734,-.5341;3.2412,-1.5573,-.6469;1.7232,-1.9278,-.5337;-1.76,-.4414,.2478;-.9071,-1.1701,1.1387;-3.0261,-.9695,.3113;-1.2139,-.5676,-1.0432; 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 819.8312882176 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-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:.3575,2.1732,1.1343;.9703,1.41,1.4433;.7459,2.5797,.2649;2.0533,-.3025,.9969;1.1077,.6946,-2.2473;.2168,.3747,-2.0572;-1.7614,.9814,.6119;-.5579,1.7235,.9238;1.6857,.0665,-1.7817;-2.5269,1.2021,1.1462;1.6862,.1181,1.8029;.9604,-.4622,2.0613;.5113,-3.0645,-.4151;-.029,-3.0318,-1.2094;-.0547,-2.6592,.2583;1.3251,2.983,-1.0261;1.2875,2.1587,-1.5904;.8642,3.6772,-1.5005;2.3692,-1.1734,-.5341;3.2412,-1.5573,-.6469;1.7232,-1.9278,-.5337;-1.76,-.4414,.2478;-.9071,-1.1701,1.1387;-3.0261,-.9695,.3113;-1.2139,-.5676,-1.0432; -857.98565854 819.83128822 -1677.81694676 -2823.02219313 1145.20524637 -1710.77570167 852.79004313 2.00609249 51.000044266756 51.000044266756 102.000088533512 -54.240544431860 -4.638634420968 -58.879178852829 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6171 -681.4916 -681.0416 -531.7647 -531.2008 -530.9979 -530.9701 -530.9524 -530.5236 -530.5022 -191.8862 -35.3634 -34.1253 -33.9668 -32.3237 -31.3462 -31.0674 -30.9146 -30.6960 -30.3576 -30.2148 -17.8421 -17.5769 -17.3266 -17.1529 -16.9597 -16.7428 -16.6398 -16.3720 -15.7519 -15.0478 -14.8671 -14.0529 -13.9525 -13.2632 -13.0666 -12.8595 -12.7639 -12.5430 -12.4203 -12.0512 -11.8896 -11.7525 -11.2191 -11.0014 -10.9805 -10.8910 -10.7553 -10.7095 -10.3414 -10.2711 2.2287 3.2933 3.7024 3.9302 4.2983 4.9268 6.0790 6.6911 6.8779 7.5497 7.7674 8.2545 8.7034 8.8523 9.1608 9.5913 9.8660 10.4193 12.5547 12.7556 14.0189 15.2844 20.0970 21.2448 22.2040 22.4481 22.8032 23.1574 23.4837 23.8710 24.0833 24.3658 25.2447 25.7804 25.9919 26.2433 26.7579 27.1104 27.5039 27.5960 27.8142 28.4910 28.7373 29.0253 30.0732 30.5026 30.6373 30.9724 31.4126 31.7241 31.9647 32.1346 32.2076 32.3782 32.6575 32.9967 33.4218 33.7333 34.6462 34.8999 35.1382 35.6824 35.7266 36.1575 36.6800 37.0269 37.6618 38.0340 38.1715 38.9464 40.1474 40.8309 41.4763 42.4906 45.1146 46.0234 46.0443 46.4937 46.7358 47.0472 47.3937 47.5331 47.5460 47.7077 47.7113 47.8577 47.8961 48.0534 48.2799 48.3855 48.6261 48.8095 48.9374 49.2473 49.2864 49.4228 49.5569 50.5801 51.0647 51.1140 51.5081 51.7050 52.6985 53.0516 53.2740 53.8900 54.2937 56.8972 61.9286 65.1234 66.2608 66.7065 66.8088 67.2751 68.8418 68.9645 69.0839 70.6910 72.3024 72.6037 73.5924 73.7779 73.9590 74.9153 75.3426 78.2877 79.7695 83.1178 87.7420 88.9985 89.5729 270.8277 687.3786 689.4689 691.7253 693.7281 694.5819 695.4055 697.8906 889.7292 891.4221 899.0428 -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 -0.899703 0.494185 0.493362 0.463435 -0.887300 0.454201 -0.760522 0.509614 0.453237 0.453982 -0.870263 0.449016 -0.847840 0.443067 0.470431 -0.875669 0.474162 0.436945 -0.881780 0.439119 0.467257 0.723956 -0.431046 -0.364210 -0.407635 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 8.8997 0.5058 0.5066 0.5366 8.8873 0.5458 8.7605 0.4904 0.5468 0.5460 8.8703 0.5510 8.8478 0.5569 0.5296 8.8757 0.5258 0.5631 8.8818 0.5609 0.5327 4.2760 9.4310 9.3642 9.4076 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 -0.8997 0.4942 0.4934 0.4634 -0.8873 0.4542 -0.7605 0.5096 0.4532 0.4540 -0.8703 0.4490 -0.8478 0.4431 0.4704 -0.8757 0.4742 0.4369 -0.8818 0.4391 0.4673 0.7240 -0.4310 -0.3642 -0.4076 1.6805 0.7821 0.7845 0.8075 1.6685 0.8036 1.8716 0.7617 0.8113 0.7741 1.7003 0.7987 1.7130 0.7891 0.7897 1.6795 0.7999 0.7917 1.6895 0.7895 0.8073 3.6205 0.9760 1.0494 0.9989 1.6805 0.7821 0.7845 0.8075 1.6685 0.8036 1.8716 0.7617 0.8113 0.7741 1.7003 0.7987 1.7130 0.7891 0.7897 1.6795 0.7999 0.7917 1.6895 0.7895 0.8073 3.6205 0.9760 1.0494 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5540 0.5338 0.5206 0.2287 0.2466 0.6712 0.1344 0.7290 0.7041 0.1890 0.2329 0.7625 0.8367 0.1076 0.7518 0.7825 0.7058 0.1815 0.6087 0.7886 0.7869 0.6215 0.8068 1.0142 0.8794 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010281752 -857.904562365226 16.93978 -15.91564 1.02415 6.40946 -5.91358 0.49588 -2.53119 2.23045 -0.30074 1.17695 2.99158 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:.3576,2.1728,1.1352;.9703,1.4098,1.4447;.747,2.5788,.2665;2.0537,-.3029,.9961;1.1071,.6922,-2.2465;.2162,.3721,-2.055;-1.7632,.9828,.6121;-.5581,1.7232,.9232;1.6857,.0648,-1.7805;-2.5298,1.2055,1.1453;1.6885,.1179,1.8027;.9644,-.4627,2.0632;.5126,-3.0627,-.4133;-.0253,-3.0335,-1.2094;-.0562,-2.6562,.2567;1.3248,2.9811,-1.0259;1.2819,2.1573,-1.591;.8647,3.6775,-1.499;2.3721,-1.1735,-.5334;3.2433,-1.5595,-.6464;1.7231,-1.9254,-.5393;-1.7622,-.4396,.2464;-.9078,-1.1675,1.1372;-3.0269,-.9704,.3108;-1.2151,-.5665,-1.0442; 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 819.7750909689 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-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;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:.3576,2.1728,1.1352;.9703,1.4098,1.4447;.747,2.5788,.2665;2.0537,-.3029,.9961;1.1071,.6922,-2.2465;.2162,.3721,-2.055;-1.7632,.9828,.6121;-.5581,1.7232,.9232;1.6857,.0648,-1.7805;-2.5298,1.2055,1.1453;1.6885,.1179,1.8027;.9644,-.4627,2.0632;.5126,-3.0627,-.4133;-.0253,-3.0335,-1.2094;-.0562,-2.6562,.2567;1.3248,2.9811,-1.0259;1.2819,2.1573,-1.591;.8647,3.6775,-1.499;2.3721,-1.1735,-.5334;3.2433,-1.5595,-.6464;1.7231,-1.9254,-.5393;-1.7622,-.4396,.2464;-.9078,-1.1675,1.1372;-3.0269,-.9704,.3108;-1.2151,-.5665,-1.0442; -857.98564680 819.77509097 -1677.76073776 -2822.91294557 1145.15220781 -1710.77134592 852.78569913 2.00609760 51.000042357724 51.000042357724 102.000084715449 -54.240011181993 -4.638578915295 -58.878590097289 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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46.0508 46.5014 46.7339 47.0482 47.3929 47.5329 47.5490 47.7106 47.7135 47.8611 47.8995 48.0533 48.2739 48.3879 48.6249 48.8093 48.9415 49.2509 49.2926 49.4266 49.5572 50.5786 51.0694 51.1022 51.4998 51.6988 52.7018 53.0583 53.2786 53.8926 54.2877 56.9060 61.9278 65.0926 66.2731 66.6954 66.8337 67.2913 68.8221 68.9570 69.0839 70.6917 72.2974 72.5908 73.6029 73.7769 73.9731 74.9188 75.3378 78.2860 79.7457 83.1143 87.7287 88.9930 89.5854 270.8206 687.3817 689.4746 691.7315 693.7237 694.5872 695.4172 697.8868 889.7311 891.4226 899.0407 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 -0.899631 0.494220 0.493302 0.463607 -0.887317 0.454139 -0.760652 0.509724 0.453134 0.454020 -0.870255 0.448903 -0.847871 0.442827 0.470641 -0.875540 0.474059 0.436754 -0.881789 0.439247 0.467167 0.724300 -0.431316 -0.364005 -0.407669 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 0.5541 0.5340 0.5205 0.2286 0.2466 0.6711 0.1345 0.7287 0.7041 0.1891 0.2328 0.7625 0.8365 0.1077 0.7522 0.7828 0.7054 0.1816 0.6086 0.7888 0.7868 0.6214 0.8065 1.0145 0.8791 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010280490 -857.904572481725 16.94536 -15.92830 1.01706 6.40104 -5.90428 0.49676 -2.52682 2.22324 -0.30358 1.17190 2.97873 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:.3574,2.1715,1.1368;.9711,1.4088,1.4448;.7453,2.5774,.2678;2.0555,-.304,.9945;1.1046,.6902,-2.2457;.2144,.3688,-2.0516;-1.7654,.9847,.6119;-.559,1.722,.9256;1.6854,.0641,-1.7806;-2.5333,1.2098,1.1427;1.6923,.1175,1.8017;.9703,-.4641,2.0654;.5133,-3.0602,-.4135;-.0229,-3.0341,-1.2108;-.0569,-2.6513,.254;1.3234,2.979,-1.0251;1.282,2.1549,-1.5901;.8635,3.6751,-1.4995;2.3741,-1.1735,-.5359;3.2462,-1.5583,-.6462;1.727,-1.927,-.5342;-1.7647,-.4374,.2449;-.9088,-1.1649,1.1351;-3.0286,-.9697,.3098;-1.2176,-.5639,-1.0458; 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 819.7330417846 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-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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46.5003 46.7320 47.0480 47.3955 47.5313 47.5484 47.7129 47.7183 47.8632 47.9060 48.0489 48.2721 48.3964 48.6271 48.8119 48.9424 49.2529 49.2963 49.4438 49.5623 50.5865 51.0737 51.1026 51.4972 51.6973 52.7020 53.0652 53.2784 53.8940 54.2797 56.9091 61.9266 65.0684 66.2878 66.6785 66.8424 67.3213 68.8141 68.9641 69.0796 70.6969 72.2994 72.6073 73.6034 73.7972 73.9869 74.9211 75.3357 78.2851 79.7283 83.1126 87.7189 88.9930 89.5900 270.8147 687.3929 689.4789 691.7372 693.7245 694.5915 695.4203 697.8839 889.7281 891.4224 899.0381 -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 -0.899509 0.494268 0.493297 0.463429 -0.887692 0.454284 -0.760677 0.509860 0.453223 0.454021 -0.870023 0.448705 -0.848191 0.442869 0.470755 -0.875732 0.474053 0.436741 -0.881824 0.439230 0.467290 0.724647 -0.431703 -0.363750 -0.407570 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 8.8995 0.5057 0.5067 0.5366 8.8877 0.5457 8.7607 0.4901 0.5468 0.5460 8.8700 0.5513 8.8482 0.5571 0.5292 8.8757 0.5259 0.5633 8.8818 0.5608 0.5327 4.2754 9.4317 9.3638 9.4076 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 -0.8995 0.4943 0.4933 0.4634 -0.8877 0.4543 -0.7607 0.5099 0.4532 0.4540 -0.8700 0.4487 -0.8482 0.4429 0.4708 -0.8757 0.4741 0.4367 -0.8818 0.4392 0.4673 0.7246 -0.4317 -0.3638 -0.4076 1.6809 0.7821 0.7847 0.8075 1.6681 0.8038 1.8714 0.7614 0.8112 0.7742 1.7004 0.7986 1.7125 0.7891 0.7896 1.6792 0.8000 0.7918 1.6895 0.7895 0.8072 3.6195 0.9747 1.0502 0.9993 1.6809 0.7821 0.7847 0.8075 1.6681 0.8038 1.8714 0.7614 0.8112 0.7742 1.7004 0.7986 1.7125 0.7891 0.7896 1.6792 0.8000 0.7918 1.6895 0.7895 0.8072 3.6195 0.9747 1.0502 0.9993 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5543 0.5342 0.5202 0.2282 0.2465 0.6710 0.1348 0.7281 0.7041 0.1893 0.2330 0.7624 0.8364 0.1076 0.7529 0.7828 0.7050 0.1815 0.6085 0.7888 0.7868 0.6213 0.8061 1.0149 0.8788 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278969 -857.904586191787 16.96544 -15.94581 1.01963 6.38214 -5.88941 0.49273 -2.50955 2.21467 -0.29489 1.17021 2.97443 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:.3565,2.1692,1.1387;.9712,1.4069,1.4449;.7429,2.5753,.2692;2.0597,-.3034,.9939;1.1019,.688,-2.2439;.2126,.3653,-2.048;-1.7673,.987,.6107;-.5604,1.7206,.9286;1.6847,.0619,-1.7812;-2.5362,1.2141,1.1385;1.6963,.117,1.8017;.9762,-.4664,2.0669;.5147,-3.0573,-.4129;-.0198,-3.0351,-1.2114;-.0566,-2.6451,.252;1.3214,2.9767,-1.0242;1.2831,2.1517,-1.588;.8611,3.671,-1.5003;2.377,-1.1735,-.5352;3.2492,-1.5576,-.6466;1.7299,-1.9269,-.5353;-1.7669,-.435,.2439;-.9094,-1.1627,1.1329;-3.0311,-.9661,.3093;-1.2222,-.5601,-1.0479; 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 819.7384509033 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-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:.3565,2.1692,1.1387;.9712,1.4069,1.4449;.7429,2.5753,.2692;2.0597,-.3034,.9939;1.1019,.688,-2.2439;.2126,.3653,-2.048;-1.7673,.987,.6107;-.5604,1.7206,.9286;1.6847,.0619,-1.7812;-2.5362,1.2141,1.1385;1.6963,.117,1.8017;.9762,-.4664,2.0669;.5147,-3.0573,-.4129;-.0198,-3.0351,-1.2114;-.0566,-2.6451,.252;1.3214,2.9767,-1.0242;1.2831,2.1517,-1.588;.8611,3.671,-1.5003;2.377,-1.1735,-.5352;3.2492,-1.5576,-.6466;1.7299,-1.9269,-.5353;-1.7669,-.435,.2439;-.9094,-1.1627,1.1329;-3.0311,-.9661,.3093;-1.2222,-.5601,-1.0479; -857.98564570 819.73845090 -1677.72409660 -2822.84436346 1145.12026686 -1710.77090666 852.78526096 2.00609812 51.000035746164 51.000035746164 102.000071492328 -54.240054805217 -4.638582620648 -58.878637425865 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 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46.4864 46.7313 47.0522 47.3939 47.5313 47.5508 47.7143 47.7194 47.8662 47.9110 48.0489 48.2695 48.3978 48.6336 48.8182 48.9452 49.2439 49.2859 49.4557 49.5703 50.6028 51.0784 51.1113 51.5026 51.7009 52.6966 53.0721 53.2831 53.8875 54.2743 56.8977 61.9242 65.0668 66.3121 66.6594 66.8384 67.3488 68.8237 68.9689 69.0867 70.7063 72.3132 72.6132 73.6122 73.8197 74.0018 74.9304 75.3525 78.2811 79.7440 83.1122 87.7207 88.9996 89.5739 270.8121 687.4034 689.4843 691.7437 693.7305 694.5928 695.4239 697.8896 889.7177 891.4198 899.0344 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 -0.899463 0.494244 0.493271 0.463534 -0.887987 0.454500 -0.760566 0.509987 0.453026 0.454026 -0.869861 0.448493 -0.848471 0.442784 0.470959 -0.875851 0.474099 0.436761 -0.881881 0.439232 0.467288 0.724781 -0.431828 -0.363591 -0.407490 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 8.8995 0.5058 0.5067 0.5365 8.8880 0.5455 8.7606 0.4900 0.5470 0.5460 8.8699 0.5515 8.8485 0.5572 0.5290 8.8759 0.5259 0.5632 8.8819 0.5608 0.5327 4.2752 9.4318 9.3636 9.4075 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 -0.8995 0.4942 0.4933 0.4635 -0.8880 0.4545 -0.7606 0.5100 0.4530 0.4540 -0.8699 0.4485 -0.8485 0.4428 0.4710 -0.8759 0.4741 0.4368 -0.8819 0.4392 0.4673 0.7248 -0.4318 -0.3636 -0.4075 1.6809 0.7822 0.7847 0.8074 1.6678 0.8038 1.8715 0.7613 0.8114 0.7742 1.7004 0.7986 1.7121 0.7891 0.7896 1.6791 0.8000 0.7918 1.6894 0.7895 0.8072 3.6192 0.9746 1.0504 0.9994 1.6809 0.7822 0.7847 0.8074 1.6678 0.8038 1.8715 0.7613 0.8114 0.7742 1.7004 0.7986 1.7121 0.7891 0.7896 1.6791 0.8000 0.7918 1.6894 0.7895 0.8072 3.6192 0.9746 1.0504 0.9994 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5545 0.5344 0.5199 0.2281 0.2463 0.6708 0.1349 0.7274 0.7043 0.1893 0.2332 0.7624 0.8364 0.1075 0.7534 0.7830 0.7043 0.1816 0.6085 0.7888 0.7868 0.6212 0.8059 1.0151 0.8785 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278758 -857.904602138174 16.98989 -15.96568 1.02420 6.35369 -5.86944 0.48425 -2.50189 2.20497 -0.29692 1.17117 2.97689 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:.3556,2.1662,1.1408;.9701,1.4042,1.4473;.7433,2.5722,.2717;2.065,-.3034,.9927;1.0993,.6838,-2.242;.2108,.3611,-2.043;-1.7691,.99,.6087;-.5616,1.7195,.9289;1.6843,.0593,-1.7805;-2.5393,1.2195,1.1326;1.7021,.1165,1.8011;.9851,-.4693,2.0699;.5158,-3.0525,-.4124;-.0164,-3.0354,-1.2126;-.0568,-2.6363,.2491;1.3191,2.9727,-1.0238;1.2757,2.1477,-1.5872;.8587,3.6675,-1.4981;2.3816,-1.1737,-.535;3.2541,-1.557,-.6471;1.7349,-1.9275,-.5338;-1.7699,-.4318,.242;-.9107,-1.1598,1.1289;-3.0345,-.9613,.3093;-1.2285,-.557,-1.0514; 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 819.7550669830 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-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;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:.3556,2.1662,1.1408;.9701,1.4042,1.4473;.7433,2.5722,.2717;2.065,-.3034,.9927;1.0993,.6838,-2.242;.2108,.3611,-2.043;-1.7691,.99,.6087;-.5616,1.7195,.9289;1.6843,.0593,-1.7805;-2.5393,1.2195,1.1326;1.7021,.1165,1.8011;.9851,-.4693,2.0699;.5158,-3.0525,-.4124;-.0164,-3.0354,-1.2126;-.0568,-2.6363,.2491;1.3191,2.9727,-1.0238;1.2757,2.1477,-1.5872;.8587,3.6675,-1.4981;2.3816,-1.1737,-.535;3.2541,-1.557,-.6471;1.7349,-1.9275,-.5338;-1.7699,-.4318,.242;-.9107,-1.1598,1.1289;-3.0345,-.9613,.3093;-1.2285,-.557,-1.0514; -857.98564734 819.75506698 -1677.74071433 -2822.87520316 1145.13448884 -1710.77401174 852.78836439 2.00609446 51.000028675384 51.000028675384 102.000057350769 -54.240542526837 -4.638646728977 -58.879189255814 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 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F F F 8.8995 0.5057 0.5068 0.5364 8.8882 0.5454 8.7606 0.4898 0.5470 0.5458 8.8696 0.5518 8.8490 0.5573 0.5288 8.8759 0.5260 0.5633 8.8820 0.5607 0.5326 4.2751 9.4318 9.3635 9.4075 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 -0.8995 0.4943 0.4932 0.4636 -0.8882 0.4546 -0.7606 0.5102 0.4530 0.4542 -0.8696 0.4482 -0.8490 0.4427 0.4712 -0.8759 0.4740 0.4367 -0.8820 0.4393 0.4674 0.7249 -0.4318 -0.3635 -0.4075 1.6809 0.7822 0.7848 0.8073 1.6676 0.8039 1.8713 0.7610 0.8114 0.7741 1.7004 0.7985 1.7114 0.7891 0.7895 1.6790 0.8001 0.7919 1.6894 0.7895 0.8071 3.6189 0.9747 1.0504 0.9995 1.6809 0.7822 0.7848 0.8073 1.6676 0.8039 1.8713 0.7610 0.8114 0.7741 1.7004 0.7985 1.7114 0.7891 0.7895 1.6790 0.8001 0.7919 1.6894 0.7895 0.8071 3.6189 0.9747 1.0504 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5547 0.5345 0.5194 0.2278 0.2463 0.6704 0.1351 0.7266 0.7044 0.1896 0.2334 0.7623 0.8363 0.1075 0.7544 0.7831 0.7034 0.1817 0.6083 0.7889 0.7867 0.6210 0.8062 1.0152 0.8780 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278703 -857.904617322647 17.02011 -15.99292 1.02719 6.32362 -5.84484 0.47879 -2.48123 2.19104 -0.29019 1.16986 2.97354 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:.356,2.1648,1.142;.9713,1.403,1.4469;.7422,2.5713,.2724;2.0674,-.3044,.9934;1.0975,.6823,-2.2409;.2092,.3591,-2.0413;-1.7691,.9915,.6074;-.5618,1.7186,.9307;1.6835,.0583,-1.78;-2.5409,1.2219,1.129;1.7046,.1161,1.8016;.9894,-.4706,2.0726;.5161,-3.0494,-.4116;-.0145,-3.0349,-1.2129;-.0579,-2.6315,.2476;1.3174,2.9713,-1.0232;1.2757,2.1457,-1.586;.8557,3.665,-1.4981;2.3844,-1.1735,-.5343;3.2564,-1.5575,-.6475;1.7364,-1.9264,-.5349;-1.7715,-.4302,.2404;-.9115,-1.158,1.1262;-3.0361,-.9597,.31;-1.2313,-.5573,-1.0536; 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 819.7769105064 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.026e-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;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:.356,2.1648,1.142;.9713,1.403,1.4469;.7422,2.5713,.2724;2.0674,-.3044,.9934;1.0975,.6823,-2.2409;.2092,.3591,-2.0413;-1.7691,.9915,.6074;-.5618,1.7186,.9307;1.6835,.0583,-1.78;-2.5409,1.2219,1.129;1.7046,.1161,1.8016;.9894,-.4706,2.0726;.5161,-3.0494,-.4116;-.0145,-3.0349,-1.2129;-.0579,-2.6315,.2476;1.3174,2.9713,-1.0232;1.2757,2.1457,-1.586;.8557,3.665,-1.4981;2.3844,-1.1735,-.5343;3.2564,-1.5575,-.6475;1.7364,-1.9264,-.5349;-1.7715,-.4302,.2404;-.9115,-1.158,1.1262;-3.0361,-.9597,.31;-1.2313,-.5573,-1.0536; -857.98565420 819.77691051 -1677.76256471 -2822.92048048 1145.15791578 -1710.77440864 852.78875444 2.00609401 51.000024872209 51.000024872209 102.000049744418 -54.240609113960 -4.638669039553 -58.879278153514 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 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46.4804 46.7313 47.0595 47.3956 47.5296 47.5545 47.7196 47.7230 47.8710 47.9121 48.0492 48.2631 48.3981 48.6382 48.8276 48.9526 49.2441 49.2909 49.4771 49.5890 50.6225 51.0825 51.1273 51.5018 51.7036 52.6922 53.0779 53.2946 53.8862 54.2629 56.8842 61.9230 65.0490 66.3768 66.6362 66.8496 67.4035 68.8413 68.9851 69.1094 70.7230 72.3295 72.6450 73.6155 73.8529 74.0377 74.9364 75.3898 78.2839 79.7895 83.1116 87.7246 89.0069 89.5716 270.8129 687.4286 689.4992 691.7585 693.7357 694.5962 695.4522 697.8987 889.7248 891.4131 899.0262 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 -0.899593 0.494358 0.493191 0.463723 -0.888358 0.454779 -0.760762 0.510297 0.452916 0.454251 -0.869448 0.448034 -0.849218 0.442625 0.471418 -0.875916 0.474038 0.436687 -0.882001 0.439292 0.467323 0.725078 -0.431538 -0.363637 -0.407539 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 8.8996 0.5056 0.5068 0.5363 8.8884 0.5452 8.7608 0.4897 0.5471 0.5457 8.8694 0.5520 8.8492 0.5574 0.5286 8.8759 0.5260 0.5633 8.8820 0.5607 0.5327 4.2749 9.4315 9.3636 9.4075 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 -0.8996 0.4944 0.4932 0.4637 -0.8884 0.4548 -0.7608 0.5103 0.4529 0.4543 -0.8694 0.4480 -0.8492 0.4426 0.4714 -0.8759 0.4740 0.4367 -0.8820 0.4393 0.4673 0.7251 -0.4315 -0.3636 -0.4075 1.6808 0.7822 0.7848 0.8073 1.6674 0.8039 1.8712 0.7609 0.8115 0.7741 1.7005 0.7984 1.7111 0.7892 0.7895 1.6789 0.8000 0.7919 1.6893 0.7895 0.8071 3.6187 0.9748 1.0503 0.9995 1.6808 0.7822 0.7848 0.8073 1.6674 0.8039 1.8712 0.7609 0.8115 0.7741 1.7005 0.7984 1.7111 0.7892 0.7895 1.6789 0.8000 0.7919 1.6893 0.7895 0.8071 3.6187 0.9748 1.0503 0.9995 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5548 0.5345 0.5193 0.2277 0.2463 0.6703 0.1352 0.7262 0.7045 0.1896 0.2334 0.7622 0.8362 0.1075 0.7549 0.7832 0.7029 0.1817 0.6082 0.7889 0.7867 0.6209 0.8066 1.0151 0.8778 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278754 -857.904623726307 17.03403 -16.00629 1.02774 6.31157 -5.83586 0.47571 -2.47243 2.18060 -0.29183 1.16950 2.97262 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:.3569,2.1632,1.1434;.9722,1.4016,1.4485;.7431,2.5697,.2738;2.0698,-.3049,.9939;1.0953,.6804,-2.2393;.2074,.3558,-2.0398;-1.7688,.993,.6049;-.5613,1.7173,.9312;1.6828,.0572,-1.7792;-2.5427,1.2246,1.1234;1.7082,.1157,1.8026;.9953,-.4721,2.0763;.5162,-3.0462,-.4109;-.0123,-3.0339,-1.2135;-.059,-2.6253,.2453;1.3153,2.9697,-1.0227;1.2738,2.1438,-1.5853;.8514,3.6628,-1.497;2.387,-1.1735,-.5334;3.2588,-1.5577,-.648;1.7384,-1.9259,-.5344;-1.7731,-.429,.2386;-.9119,-1.1563,1.1229;-3.0383,-.9573,.3115;-1.236,-.5573,-1.0566; 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 819.7786620240 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-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:.3569,2.1632,1.1434;.9722,1.4016,1.4485;.7431,2.5697,.2738;2.0698,-.3049,.9939;1.0953,.6804,-2.2393;.2074,.3558,-2.0398;-1.7688,.993,.6049;-.5613,1.7173,.9312;1.6828,.0572,-1.7792;-2.5427,1.2246,1.1234;1.7082,.1157,1.8026;.9953,-.4721,2.0763;.5162,-3.0462,-.4109;-.0123,-3.0339,-1.2135;-.059,-2.6253,.2453;1.3153,2.9697,-1.0227;1.2738,2.1438,-1.5853;.8514,3.6628,-1.497;2.387,-1.1735,-.5334;3.2588,-1.5577,-.648;1.7384,-1.9259,-.5344;-1.7731,-.429,.2386;-.9119,-1.1563,1.1229;-3.0383,-.9573,.3115;-1.236,-.5573,-1.0566; -857.98565934 819.77866202 -1677.76432136 -2822.92446447 1145.16014311 -1710.77377674 852.78811740 2.00609476 51.000019251401 51.000019251401 102.000038502802 -54.240554701618 -4.638683970250 -58.879238671868 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 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46.4757 46.7337 47.0608 47.3949 47.5283 47.5545 47.7216 47.7245 47.8726 47.9138 48.0492 48.2592 48.3978 48.6421 48.8306 48.9539 49.2436 49.2898 49.4850 49.5972 50.6378 51.0822 51.1400 51.4975 51.7066 52.6898 53.0778 53.3032 53.8853 54.2566 56.8758 61.9137 65.0451 66.4134 66.6311 66.8596 67.4148 68.8549 68.9860 69.1067 70.7258 72.3309 72.6645 73.6131 73.8616 74.0357 74.9416 75.3932 78.2908 79.7992 83.1052 87.7343 89.0038 89.5676 270.8120 687.4424 689.5010 691.7674 693.7363 694.5993 695.4537 697.9035 889.7288 891.4074 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 -0.899721 0.494393 0.493214 0.463806 -0.888529 0.454932 -0.760901 0.510381 0.452840 0.454307 -0.869247 0.447868 -0.849542 0.442501 0.471661 -0.875938 0.474114 0.436681 -0.882062 0.439312 0.467289 0.725302 -0.431265 -0.363811 -0.407586 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 8.8997 0.5056 0.5068 0.5362 8.8885 0.5451 8.7609 0.4896 0.5472 0.5457 8.8692 0.5521 8.8495 0.5575 0.5283 8.8759 0.5259 0.5633 8.8821 0.5607 0.5327 4.2747 9.4313 9.3638 9.4076 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 -0.8997 0.4944 0.4932 0.4638 -0.8885 0.4549 -0.7609 0.5104 0.4528 0.4543 -0.8692 0.4479 -0.8495 0.4425 0.4717 -0.8759 0.4741 0.4367 -0.8821 0.4393 0.4673 0.7253 -0.4313 -0.3638 -0.4076 1.6807 0.7821 0.7847 0.8072 1.6672 0.8039 1.8710 0.7608 0.8116 0.7741 1.7006 0.7983 1.7107 0.7893 0.7894 1.6789 0.7999 0.7919 1.6892 0.7895 0.8071 3.6185 0.9752 1.0501 0.9995 1.6807 0.7821 0.7847 0.8072 1.6672 0.8039 1.8710 0.7608 0.8116 0.7741 1.7006 0.7983 1.7107 0.7893 0.7894 1.6789 0.7999 0.7919 1.6892 0.7895 0.8071 3.6185 0.9752 1.0501 0.9995 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5550 0.5344 0.5190 0.2275 0.2463 0.6701 0.1353 0.7258 0.7045 0.1896 0.2334 0.7622 0.8360 0.1074 0.7556 0.7833 0.7021 0.1819 0.6081 0.7889 0.7867 0.6208 0.8071 1.0148 0.8775 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278450 -857.904628985958 17.05212 -16.02213 1.02999 6.29904 -5.82650 0.47254 -2.46080 2.16904 -0.29176 1.17017 2.97433 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:.358,2.1623,1.1437;.9737,1.4008,1.4481;.7427,2.569,.2734;2.0713,-.3058,.9954;1.0945,.6797,-2.2388;.2066,.3549,-2.0396;-1.7678,.9935,.603;-.5605,1.7163,.9322;1.6821,.057,-1.7783;-2.5428,1.2259,1.1195;1.7102,.1155,1.8039;.9984,-.4726,2.0797;.5159,-3.0446,-.4111;-.012,-3.033,-1.214;-.0596,-2.6227,.2443;1.3144,2.9694,-1.0227;1.2716,2.1435,-1.5852;.8491,3.6622,-1.4959;2.3875,-1.1734,-.5327;3.2592,-1.5575,-.6478;1.7388,-1.9258,-.5336;-1.7735,-.4289,.2375;-.9116,-1.1559,1.1209;-3.039,-.9561,.3127;-1.2387,-.5584,-1.0586; 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 819.7769283136 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-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 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46.4735 46.7344 47.0618 47.3939 47.5276 47.5541 47.7220 47.7244 47.8702 47.9117 48.0505 48.2581 48.3968 48.6449 48.8308 48.9542 49.2437 49.2892 49.4872 49.6004 50.6448 51.0834 51.1444 51.4953 51.7081 52.6890 53.0747 53.3055 53.8849 54.2520 56.8675 61.9059 65.0459 66.4313 66.6285 66.8613 67.4188 68.8663 68.9907 69.1113 70.7270 72.3340 72.6760 73.6086 73.8605 74.0331 74.9481 75.3924 78.2955 79.8010 83.1001 87.7394 89.0030 89.5646 270.8095 687.4491 689.5018 691.7713 693.7380 694.6008 695.4584 697.9092 889.7303 891.4043 899.0210 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 -0.899749 0.494399 0.493133 0.463829 -0.888541 0.454956 -0.761035 0.510346 0.452854 0.454329 -0.869081 0.447777 -0.849721 0.442472 0.471777 -0.875792 0.474102 0.436669 -0.882089 0.439303 0.467309 0.725404 -0.431123 -0.363925 -0.407601 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 8.8997 0.5056 0.5069 0.5362 8.8885 0.5450 8.7610 0.4897 0.5471 0.5457 8.8691 0.5522 8.8497 0.5575 0.5282 8.8758 0.5259 0.5633 8.8821 0.5607 0.5327 4.2746 9.4311 9.3639 9.4076 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 -0.8997 0.4944 0.4931 0.4638 -0.8885 0.4550 -0.7610 0.5103 0.4529 0.4543 -0.8691 0.4478 -0.8497 0.4425 0.4718 -0.8758 0.4741 0.4367 -0.8821 0.4393 0.4673 0.7254 -0.4311 -0.3639 -0.4076 1.6806 0.7821 0.7847 0.8072 1.6671 0.8039 1.8709 0.7608 0.8116 0.7741 1.7007 0.7982 1.7105 0.7893 0.7893 1.6791 0.7999 0.7919 1.6892 0.7895 0.8070 3.6184 0.9754 1.0500 0.9995 1.6806 0.7821 0.7847 0.8072 1.6671 0.8039 1.8709 0.7608 0.8116 0.7741 1.7007 0.7982 1.7105 0.7893 0.7893 1.6791 0.7999 0.7919 1.6892 0.7895 0.8070 3.6184 0.9754 1.0500 0.9995 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5551 0.5343 0.5190 0.2273 0.2466 0.6700 0.1354 0.7258 0.7045 0.1896 0.2335 0.7622 0.8359 0.1074 0.7560 0.7834 0.7018 0.1820 0.6081 0.7889 0.7867 0.6206 0.8074 1.0147 0.8775 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010278240 -857.904629943208 17.05742 -16.02772 1.02969 6.29690 -5.82514 0.47176 -2.45231 2.16207 -0.29024 1.16921 2.97191 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:.358,2.1623,1.1437;.9737,1.4008,1.4481;.7427,2.569,.2734;2.0713,-.3058,.9954;1.0945,.6797,-2.2388;.2066,.3549,-2.0396;-1.7678,.9935,.603;-.5605,1.7163,.9322;1.6821,.057,-1.7783;-2.5428,1.2259,1.1195;1.7102,.1155,1.8039;.9984,-.4726,2.0797;.5159,-3.0446,-.4111;-.012,-3.033,-1.214;-.0596,-2.6227,.2443;1.3144,2.9694,-1.0227;1.2716,2.1435,-1.5852;.8491,3.6622,-1.4959;2.3875,-1.1734,-.5327;3.2592,-1.5575,-.6478;1.7388,-1.9258,-.5336;-1.7735,-.4289,.2375;-.9116,-1.1559,1.1209;-3.039,-.9561,.3127;-1.2387,-.5584,-1.0586; 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 819.7769283136 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-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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