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:1.091,1.5302,1.325;1.6551,.6612,1.4731;1.2766,1.8719,.3626;1.6383,-1.3161,1.8171;-1.0973,2.2398,-2.1062;-1.198,1.9592,-3.0156;-1.2266,.5489,1.1381;.1234,1.2068,1.3087;-1.6882,1.6645,-1.6035;-1.9786,.8967,1.6221;2.3036,-.6449,1.5362;2.5275,-.8573,.6167;.3373,-2.3786,2.2601;-.4382,-2.2631,1.6932;.0235,-2.2167,3.1528;1.4357,2.1677,-1.0846;1.841,1.3727,-1.4588;.5412,2.237,-1.489;2.1347,-.6767,-1.3462;2.4202,-1.301,-2.0144;1.1838,-.826,-1.2122;-1.6158,-.4181,.1095;-2.0314,-1.6269,.6778;-2.6307,.1116,-.6965;-.4796,-.676,-.6927; 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 822.7869180980 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 1.855e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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:1.091,1.5302,1.325;1.6551,.6612,1.4731;1.2766,1.8719,.3626;1.6383,-1.3161,1.8171;-1.0973,2.2398,-2.1062;-1.198,1.9592,-3.0156;-1.2266,.5489,1.1381;.1234,1.2068,1.3087;-1.6882,1.6645,-1.6035;-1.9786,.8967,1.6221;2.3036,-.6449,1.5362;2.5275,-.8573,.6167;.3373,-2.3786,2.2601;-.4382,-2.2631,1.6932;.0235,-2.2167,3.1528;1.4357,2.1677,-1.0846;1.841,1.3727,-1.4588;.5412,2.237,-1.489;2.1347,-.6767,-1.3462;2.4202,-1.301,-2.0144;1.1838,-.826,-1.2122;-1.6158,-.4181,.1095;-2.0314,-1.6269,.6778;-2.6307,.1116,-.6965;-.4796,-.676,-.6927; -857.98069513 822.78691810 -1680.76761323 -2829.00519374 1148.23758051 -1710.76309707 852.78240194 2.00609569 50.999989537666 50.999989537666 101.999979075332 -54.237838230875 -4.635420019940 -58.873258250815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-530.7904 -530.7001 -530.6851 -530.4882 -192.0250 -35.5394 -34.3101 -34.1135 -32.2073 -31.1355 -30.9387 -30.8561 -30.5412 -30.4217 -30.1745 -17.7762 -17.4764 -17.4009 -16.9964 -16.6754 -16.6071 -16.5644 -16.5229 -15.8297 -15.0978 -15.0585 -13.9597 -13.4325 -13.2633 -13.0014 -12.9194 -12.6834 -12.5712 -12.4187 -12.2514 -11.9098 -11.8839 -11.4212 -11.1334 -10.9674 -10.6535 -10.5908 -10.4482 -10.4338 -10.2229 2.3394 3.2298 3.2600 3.9747 4.9641 5.5040 5.7966 6.1327 6.3934 6.8590 7.7159 8.3163 8.5182 8.9015 9.3388 9.8682 10.5191 11.2506 12.4294 13.2008 14.1186 15.2198 20.3062 21.0479 22.5909 22.9005 23.1086 23.6248 23.8112 24.5739 24.6605 24.7932 25.3861 25.6005 25.8292 26.2048 26.4776 26.8289 27.3220 27.5843 27.8043 28.2452 28.7336 29.3113 29.6228 30.2021 30.4888 30.9923 31.2583 31.4473 31.8539 32.0282 32.6631 32.7647 33.1549 33.4220 33.5350 33.9725 34.6346 34.9679 35.0500 35.4240 35.4539 35.7585 36.5378 36.6642 37.1480 37.3603 37.7304 38.4867 40.4286 41.3409 41.7043 42.3067 44.9282 45.7198 46.4703 46.6290 46.9465 47.4839 47.6085 47.7453 47.7789 47.8202 47.9419 48.0133 48.0780 48.1199 48.3028 48.3671 48.6028 48.9085 49.0430 49.0951 49.2149 49.8278 50.4815 50.7575 51.2101 51.3258 51.7680 52.2759 53.2238 53.3563 53.7109 54.7732 55.5746 57.3869 61.8279 65.5344 66.0393 66.4217 66.6530 67.9712 68.1835 68.5726 68.9337 71.1764 72.4605 73.0374 73.2850 73.3653 74.0287 74.3254 74.8854 78.3988 79.0367 83.8396 87.9455 89.0871 89.3112 270.8961 688.1672 689.9475 690.5435 692.1849 694.8448 695.5659 698.0101 890.5964 891.7311 899.2642 -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 -0.890707 0.491779 0.493135 0.467468 -0.851610 0.429774 -0.765919 0.504853 0.473582 0.448831 -0.889369 0.450139 -0.852333 0.475363 0.430858 -0.884684 0.445709 0.468484 -0.870508 0.435987 0.462489 0.728593 -0.390103 -0.395915 -0.415896 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 8.8907 0.5082 0.5069 0.5325 8.8516 0.5702 8.7659 0.4951 0.5264 0.5512 8.8894 0.5499 8.8523 0.5246 0.5691 8.8847 0.5543 0.5315 8.8705 0.5640 0.5375 4.2714 9.3901 9.3959 9.4159 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 -0.8907 0.4918 0.4931 0.4675 -0.8516 0.4298 -0.7659 0.5049 0.4736 0.4488 -0.8894 0.4501 -0.8523 0.4754 0.4309 -0.8847 0.4457 0.4685 -0.8705 0.4360 0.4625 0.7286 -0.3901 -0.3959 -0.4159 1.6980 0.7831 0.7836 0.8064 1.6869 0.7964 1.8602 0.7683 0.7845 0.7770 1.6821 0.8103 1.6899 0.7847 0.7955 1.6848 0.8115 0.8048 1.6765 0.7931 0.8006 3.6202 1.0259 1.0168 0.9857 1.6980 0.7831 0.7836 0.8064 1.6869 0.7964 1.8602 0.7683 0.7845 0.7770 1.6821 0.8103 1.6899 0.7847 0.7955 1.6848 0.8115 0.8048 1.6765 0.7931 0.8006 3.6202 1.0259 1.0168 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5254 0.5357 0.5644 0.2570 0.2469 0.6532 0.1505 0.7975 0.7048 0.1442 0.1979 0.7671 0.8537 0.7191 0.7001 0.7963 0.7305 0.6573 0.7914 0.6908 0.9125 0.9066 0.8391 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010392771 -857.900618232183 14.87307 -14.52216 0.35091 5.20927 -5.49125 -0.28198 0.95236 -1.38513 -0.43276 0.62445 1.58721 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:1.0886,1.5288,1.3231;1.6551,.6614,1.4696;1.2742,1.8728,.3611;1.6383,-1.3147,1.8136;-1.0983,2.2442,-2.1091;-1.1922,1.9579,-3.0192;-1.2267,.5436,1.145;.1216,1.204,1.3074;-1.6844,1.6651,-1.605;-1.9792,.8975,1.6235;2.3056,-.6439,1.537;2.5336,-.8557,.6187;.3365,-2.3764,2.2545;-.4405,-2.271,1.6885;.0216,-2.2092,3.1449;1.4354,2.1682,-1.085;1.8399,1.3727,-1.459;.5416,2.2387,-1.491;2.1339,-.679,-1.3406;2.4217,-1.2991,-2.0127;1.1827,-.8244,-1.2162;-1.6175,-.4202,.1159;-2.0365,-1.6278,.6823;-2.6266,.1146,-.6912;-.4799,-.6815,-.6828; 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 822.9647184545 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 1.850e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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:1.0886,1.5288,1.3231;1.6551,.6614,1.4696;1.2742,1.8728,.3611;1.6383,-1.3147,1.8136;-1.0983,2.2442,-2.1091;-1.1922,1.9579,-3.0192;-1.2267,.5436,1.145;.1216,1.204,1.3074;-1.6844,1.6651,-1.605;-1.9792,.8975,1.6235;2.3056,-.6439,1.537;2.5336,-.8557,.6187;.3365,-2.3764,2.2545;-.4405,-2.271,1.6885;.0216,-2.2092,3.1449;1.4354,2.1682,-1.085;1.8399,1.3727,-1.459;.5416,2.2387,-1.491;2.1339,-.679,-1.3406;2.4217,-1.2991,-2.0127;1.1827,-.8244,-1.2162;-1.6175,-.4202,.1159;-2.0365,-1.6278,.6823;-2.6266,.1146,-.6912;-.4799,-.6815,-.6828; -857.98079017 822.96471845 -1680.94550862 -2829.36423276 1148.41872414 -1710.77386390 852.79307373 2.00608321 51.000001787391 51.000001787391 102.000003574782 -54.239055722551 -4.635569430440 -58.874625152991 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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45.7166 46.4838 46.6422 46.9453 47.4875 47.6053 47.7482 47.7750 47.8242 47.9328 48.0094 48.0716 48.1181 48.3044 48.3859 48.6164 48.9338 49.0564 49.1162 49.2344 49.8263 50.4610 50.7547 51.2155 51.3227 51.8073 52.2535 53.2460 53.3549 53.7003 54.7719 55.5962 57.4122 61.8817 65.5621 66.0652 66.4203 66.6403 68.0351 68.1813 68.5749 68.9019 71.2138 72.5015 73.0119 73.2762 73.3873 74.0296 74.3196 74.8836 78.3957 79.0979 83.8726 87.9702 89.1175 89.3691 270.9504 688.1638 689.9359 690.5289 692.1935 694.8457 695.5794 698.0304 890.6237 891.7495 899.3041 -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 -0.891048 0.491658 0.493208 0.467619 -0.851127 0.429521 -0.764946 0.505148 0.473518 0.448768 -0.889387 0.450426 -0.852174 0.475402 0.430870 -0.884305 0.445374 0.468051 -0.870410 0.435885 0.462578 0.726201 -0.389634 -0.394990 -0.416207 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 8.8910 0.5083 0.5068 0.5324 8.8511 0.5705 8.7649 0.4949 0.5265 0.5512 8.8894 0.5496 8.8522 0.5246 0.5691 8.8843 0.5546 0.5319 8.8704 0.5641 0.5374 4.2738 9.3896 9.3950 9.4162 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 -0.8910 0.4917 0.4932 0.4676 -0.8511 0.4295 -0.7649 0.5051 0.4735 0.4488 -0.8894 0.4504 -0.8522 0.4754 0.4309 -0.8843 0.4454 0.4681 -0.8704 0.4359 0.4626 0.7262 -0.3896 -0.3950 -0.4162 1.6975 0.7833 0.7834 0.8062 1.6873 0.7966 1.8612 0.7680 0.7846 0.7770 1.6824 0.8099 1.6903 0.7846 0.7954 1.6849 0.8118 0.8053 1.6765 0.7932 0.8005 3.6234 1.0263 1.0180 0.9848 1.6975 0.7833 0.7834 0.8062 1.6873 0.7966 1.8612 0.7680 0.7846 0.7770 1.6824 0.8099 1.6903 0.7846 0.7954 1.6849 0.8118 0.8053 1.6765 0.7932 0.8005 3.6234 1.0263 1.0180 0.9848 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5254 0.5358 0.5638 0.2572 0.2466 0.6534 0.1501 0.7977 0.7049 0.1447 0.1982 0.7671 0.8548 0.7192 0.7004 0.7962 0.7308 0.6574 0.7915 0.6912 0.9133 0.9080 0.8388 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010394321 -857.900672533722 14.88595 -14.52804 0.35791 5.22452 -5.50170 -0.27718 0.87960 -1.34156 -0.46195 0.64678 1.64399 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:1.0826,1.5247,1.3198;1.6522,.6604,1.4685;1.2703,1.8699,.3579;1.6404,-1.3112,1.8057;-1.0951,2.2471,-2.1176;-1.1801,1.9538,-3.0285;-1.228,.5314,1.1641;.1162,1.1972,1.3068;-1.6789,1.6673,-1.6117;-1.9818,.9016,1.6283;2.312,-.6416,1.5367;2.5417,-.8501,.6183;.3366,-2.3761,2.2403;-.4382,-2.2833,1.6704;.0158,-2.186,3.1234;1.4353,2.1705,-1.085;1.8379,1.3741,-1.459;.5431,2.2453,-1.4937;2.131,-.671,-1.3441;2.4248,-1.297,-2.0091;1.1878,-.8379,-1.2021;-1.6226,-.4236,.1314;-2.0523,-1.6287,.6914;-2.6198,.1236,-.6774;-.4825,-.6935,-.6616; 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 823.1130401931 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 1.846e-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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45.7238 46.4902 46.6673 46.9194 47.4808 47.5917 47.7549 47.7569 47.8237 47.9090 47.9992 48.0698 48.1024 48.3037 48.4233 48.6151 48.9893 49.0636 49.1593 49.2795 49.8349 50.3968 50.7486 51.2094 51.3045 51.8683 52.2008 53.2553 53.3474 53.6847 54.7760 55.6284 57.4532 61.9670 65.5979 66.0706 66.3567 66.6116 68.0812 68.2153 68.5536 68.7948 71.2418 72.5862 72.9636 73.2488 73.3856 74.0159 74.2948 74.8627 78.4122 79.1657 83.9212 87.9761 89.1683 89.4515 271.0188 688.1319 689.9017 690.4842 692.2000 694.8438 695.5937 698.0610 890.6542 891.7902 899.3656 -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 -0.891916 0.491293 0.493201 0.467082 -0.850776 0.429536 -0.763397 0.505749 0.473187 0.448887 -0.888099 0.449462 -0.851183 0.475439 0.430983 -0.884519 0.446092 0.467805 -0.869904 0.436034 0.462446 0.721946 -0.388888 -0.393128 -0.417333 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 8.8919 0.5087 0.5068 0.5329 8.8508 0.5705 8.7634 0.4943 0.5268 0.5511 8.8881 0.5505 8.8512 0.5246 0.5690 8.8845 0.5539 0.5322 8.8699 0.5640 0.5376 4.2781 9.3889 9.3931 9.4173 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 -0.8919 0.4913 0.4932 0.4671 -0.8508 0.4295 -0.7634 0.5057 0.4732 0.4489 -0.8881 0.4495 -0.8512 0.4754 0.4310 -0.8845 0.4461 0.4678 -0.8699 0.4360 0.4624 0.7219 -0.3889 -0.3931 -0.4173 1.6959 0.7837 0.7834 0.8067 1.6875 0.7967 1.8630 0.7672 0.7848 0.7770 1.6836 0.8106 1.6923 0.7844 0.7952 1.6850 0.8112 0.8056 1.6771 0.7931 0.8006 3.6292 1.0268 1.0204 0.9827 1.6959 0.7837 0.7834 0.8067 1.6875 0.7967 1.8630 0.7672 0.7848 0.7770 1.6836 0.8106 1.6923 0.7844 0.7952 1.6850 0.8112 0.8056 1.6771 0.7931 0.8006 3.6292 1.0268 1.0204 0.9827 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5261 0.5348 0.5622 0.2570 0.2474 0.6538 0.1501 0.7977 0.7057 0.1449 0.1990 0.7670 0.8566 0.7205 0.7013 0.7962 0.7301 0.6576 0.7914 0.6924 0.9152 0.9111 0.8378 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010397765 -857.900705830871 14.93000 -14.55926 0.37074 5.24369 -5.51645 -0.27276 0.74152 -1.23810 -0.49659 0.67709 1.72102 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:1.0806,1.5241,1.3196;1.6528,.6617,1.4678;1.2659,1.8699,.3574;1.6419,-1.3124,1.8022;-1.0917,2.2442,-2.1206;-1.1775,1.952,-3.0308;-1.2287,.5282,1.1715;.1146,1.1941,1.3101;-1.6772,1.6659,-1.6149;-1.9824,.9044,1.6312;2.3136,-.6409,1.5379;2.5478,-.8474,.6202;.3375,-2.378,2.2364;-.4345,-2.2857,1.6623;.013,-2.1764,3.1164;1.4359,2.1701,-1.0845;1.8371,1.3726,-1.4576;.5445,2.2465,-1.4945;2.1327,-.674,-1.3409;2.4262,-1.2955,-2.0096;1.1869,-.8348,-1.2066;-1.6251,-.4238,.1361;-2.0597,-1.6283,.6938;-2.6205,.1271,-.6728;-.4853,-.697,-.657; 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 822.9299901350 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 1.850e-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 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.0069 45.7317 46.4804 46.6662 46.9027 47.4750 47.5850 47.7487 47.7561 47.8260 47.9021 47.9952 48.0582 48.1042 48.2995 48.4246 48.6201 48.9943 49.0629 49.1655 49.2868 49.8387 50.3792 50.7446 51.2050 51.3009 51.8579 52.1915 53.2605 53.3469 53.6583 54.7738 55.6208 57.4470 61.9500 65.5896 66.0589 66.3045 66.6011 68.0792 68.2049 68.5476 68.7733 71.2274 72.5990 72.9637 73.2104 73.3520 74.0039 74.2920 74.8523 78.4192 79.1653 83.9122 87.9529 89.1697 89.4313 270.9958 688.1191 689.8878 690.4615 692.1917 694.8395 695.5862 698.0616 890.6406 891.7965 899.3555 -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 -0.892145 0.491229 0.493217 0.466831 -0.851303 0.429844 -0.763543 0.505857 0.473224 0.449000 -0.888250 0.449780 -0.850328 0.475323 0.430864 -0.884257 0.445723 0.467953 -0.869697 0.436107 0.462300 0.722396 -0.388951 -0.393207 -0.417966 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 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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 0.5265 0.5346 0.5616 0.2568 0.2475 0.6539 0.1503 0.7974 0.7057 0.1448 0.1994 0.7669 0.8563 0.7205 0.7020 0.7962 0.7302 0.6576 0.7913 0.6930 0.9158 0.9110 0.8372 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010395247 -857.900731959411 14.95649 -14.58298 0.37350 5.26174 -5.51251 -0.25077 0.69039 -1.21334 -0.52295 0.68983 1.75342 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:1.0784,1.5239,1.3205;1.6515,.6631,1.4709;1.264,1.8683,.358;1.6467,-1.3147,1.8005;-1.0883,2.2381,-2.1238;-1.1751,1.9482,-3.0332;-1.2295,.5256,1.1802;.1122,1.1926,1.3128;-1.6748,1.6602,-1.6192;-1.9824,.9089,1.6351;2.3159,-.6399,1.5384;2.5526,-.8447,.6209;.3399,-2.3793,2.2322;-.4288,-2.2917,1.6523;.0094,-2.1652,3.1075;1.4355,2.1694,-1.0828;1.8397,1.3726,-1.4548;.5456,2.2436,-1.4962;2.134,-.6737,-1.3406;2.4272,-1.2931,-2.0108;1.1864,-.8327,-1.2088;-1.6291,-.4223,.1403;-2.069,-1.6266,.6952;-2.624,.1337,-.6674;-.4899,-.6978,-.654; 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 822.6630865580 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 1.858e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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O H O H H O H H O H H B F F F 8.8923 0.5088 0.5067 0.5334 8.8516 0.5701 8.7641 0.4940 0.5268 0.5509 8.8883 0.5503 8.8496 0.5249 0.5690 8.8843 0.5544 0.5319 8.8694 0.5638 0.5379 4.2761 9.3890 9.3939 9.4185 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 -0.8923 0.4912 0.4933 0.4666 -0.8516 0.4299 -0.7641 0.5060 0.4732 0.4491 -0.8883 0.4497 -0.8496 0.4751 0.4310 -0.8843 0.4456 0.4681 -0.8694 0.4362 0.4621 0.7239 -0.3890 -0.3939 -0.4185 1.6953 0.7841 0.7833 0.8070 1.6866 0.7963 1.8626 0.7669 0.7849 0.7768 1.6833 0.8101 1.6947 0.7843 0.7952 1.6852 0.8116 0.8052 1.6774 0.7929 0.8009 3.6272 1.0261 1.0198 0.9814 1.6953 0.7841 0.7833 0.8070 1.6866 0.7963 1.8626 0.7669 0.7849 0.7768 1.6833 0.8101 1.6947 0.7843 0.7952 1.6852 0.8116 0.8052 1.6774 0.7929 0.8009 3.6272 1.0261 1.0198 0.9814 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5273 0.5344 0.5607 0.2561 0.2476 0.6542 0.1501 0.7973 0.7055 0.1449 0.2001 0.7669 0.8552 0.7209 0.7032 0.7961 0.7303 0.6574 0.7911 0.6937 0.9169 0.9097 0.8368 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010391829 -857.900746210062 15.00311 -14.61965 0.38346 5.25356 -5.49603 -0.24247 0.64631 -1.18957 -0.54326 0.70779 1.79906 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:1.0764,1.5233,1.3231;1.6527,.6651,1.4703;1.2583,1.8694,.3606;1.651,-1.3159,1.7993;-1.0837,2.228,-2.1284;-1.1715,1.9398,-3.0379;-1.2301,.5239,1.1892;.1104,1.1889,1.3185;-1.6727,1.6518,-1.6246;-1.982,.9155,1.6386;2.3192,-.6396,1.539;2.5563,-.8425,.6213;.3429,-2.3824,2.2277;-.4213,-2.2988,1.6416;.0053,-2.1556,3.0972;1.4355,2.168,-1.0799;1.843,1.3724,-1.451;.5466,2.2398,-1.4961;2.1341,-.6706,-1.3424;2.4266,-1.289,-2.0135;1.1869,-.8316,-1.2077;-1.6336,-.4194,.1447;-2.0787,-1.6233,.6957;-2.6279,.1443,-.6607;-.4956,-.6953,-.6514; 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 822.4715033284 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.864e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.7079 46.4125 46.6565 46.8607 47.4535 47.5655 47.7244 47.7618 47.8326 47.8914 47.9883 48.0491 48.0981 48.3003 48.4394 48.6185 48.9979 49.0457 49.1658 49.2931 49.8498 50.2851 50.7671 51.1948 51.2996 51.8214 52.1647 53.2464 53.3400 53.6396 54.7526 55.5733 57.4092 61.8370 65.5571 66.0435 66.1323 66.6323 68.0729 68.1869 68.5401 68.6869 71.1475 72.6149 72.9843 73.0983 73.2621 73.9554 74.3018 74.8269 78.4290 79.1660 83.8472 87.9036 89.1217 89.3399 270.8948 688.0763 689.8567 690.3901 692.1759 694.8198 695.5644 698.0592 890.5914 891.7833 899.3191 -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 -0.892415 0.490981 0.493307 0.466291 -0.852170 0.429939 -0.764647 0.506145 0.473286 0.449244 -0.887934 0.449467 -0.848617 0.474739 0.431302 -0.884679 0.445753 0.468259 -0.869134 0.436408 0.461830 0.725133 -0.388759 -0.394836 -0.418895 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8924 0.5090 0.5067 0.5337 8.8522 0.5701 8.7646 0.4939 0.5267 0.5508 8.8879 0.5505 8.8486 0.5253 0.5687 8.8847 0.5542 0.5317 8.8691 0.5636 0.5382 4.2749 9.3888 9.3948 9.4189 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8924 0.4910 0.4933 0.4663 -0.8522 0.4299 -0.7646 0.5061 0.4733 0.4492 -0.8879 0.4495 -0.8486 0.4747 0.4313 -0.8847 0.4458 0.4683 -0.8691 0.4364 0.4618 0.7251 -0.3888 -0.3948 -0.4189 1.6950 0.7844 0.7833 0.8074 1.6859 0.7963 1.8622 0.7666 0.7850 0.7767 1.6834 0.8102 1.6961 0.7842 0.7949 1.6850 0.8116 0.8050 1.6778 0.7927 0.8010 3.6258 1.0262 1.0190 0.9811 1.6950 0.7844 0.7833 0.8074 1.6859 0.7963 1.8622 0.7666 0.7850 0.7767 1.6834 0.8102 1.6961 0.7842 0.7949 1.6850 0.8116 0.8050 1.6778 0.7927 0.8010 3.6258 1.0262 1.0190 0.9811 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5285 0.5342 0.5595 0.2553 0.2478 0.6547 0.1500 0.7973 0.7048 0.1449 0.2011 0.7668 0.8540 0.7215 0.7050 0.7958 0.7300 0.6571 0.7910 0.6945 0.9188 0.9078 0.8368 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010390521 -857.900749098489 15.05233 -14.66108 0.39125 5.22463 -5.46447 -0.23983 0.60265 -1.16392 -0.56127 0.72500 1.84280 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:1.0751,1.523,1.325;1.6503,.6652,1.4745;1.2599,1.8672,.3623;1.6541,-1.317,1.7979;-1.0817,2.2212,-2.1321;-1.1681,1.9319,-3.0416;-1.2302,.5237,1.1942;.1086,1.1892,1.3188;-1.6718,1.6459,-1.6282;-1.9815,.9205,1.6402;2.3215,-.6396,1.539;2.5589,-.8406,.6211;.3447,-2.3845,2.2253;-.4168,-2.3037,1.6358;.0029,-2.1519,3.0912;1.4346,2.1678,-1.0778;1.8442,1.3732,-1.4487;.5458,2.2373,-1.4948;2.1336,-.6686,-1.3431;2.4255,-1.2857,-2.0159;1.1867,-.8292,-1.2085;-1.6361,-.4169,.1477;-2.0836,-1.6206,.6959;-2.6297,.1516,-.656;-.4989,-.6929,-.6494; 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 822.4351928544 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 1.865e-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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44.9738 45.7008 46.3952 46.6569 46.8505 47.4479 47.5583 47.7187 47.7639 47.8362 47.8879 47.9856 48.0487 48.0960 48.3022 48.4491 48.6157 49.0026 49.0438 49.1716 49.3001 49.8538 50.2601 50.7771 51.1950 51.2987 51.8244 52.1571 53.2423 53.3402 53.6441 54.7477 55.5654 57.4049 61.8215 65.5530 66.0507 66.0912 66.6509 68.0681 68.2004 68.5380 68.6604 71.1349 72.6258 72.9856 73.0790 73.2482 73.9490 74.2996 74.8188 78.4274 79.1749 83.8385 87.9061 89.1122 89.3370 270.8876 688.0661 689.8496 690.3757 692.1726 694.8116 695.5651 698.0627 890.5880 891.7831 899.3232 -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 -0.892381 0.490851 0.493252 0.466122 -0.852438 0.429858 -0.764751 0.506289 0.473378 0.449316 -0.887867 0.449387 -0.848047 0.474459 0.431442 -0.884797 0.445737 0.468346 -0.868906 0.436461 0.461704 0.725128 -0.388328 -0.395251 -0.418965 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 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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 0.5294 0.5341 0.5587 0.2547 0.2479 0.6551 0.1497 0.7974 0.7042 0.1450 0.2017 0.7667 0.8535 0.7219 0.7061 0.7957 0.7299 0.6569 0.7909 0.6950 0.9204 0.9067 0.8369 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010390493 -857.900752590607 15.07974 -14.68275 0.39699 5.19759 -5.43970 -0.24210 0.57290 -1.14557 -0.57268 0.73768 1.87504 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:1.075,1.5229,1.3273;1.6505,.6658,1.475;1.2589,1.868,.3646;1.6554,-1.3173,1.7982;-1.0819,2.2168,-2.1352;-1.1641,1.9226,-3.0444;-1.2301,.5262,1.1952;.1083,1.1888,1.3208;-1.6716,1.6417,-1.6304;-1.9811,.9249,1.6396;2.3225,-.6405,1.538;2.5589,-.8421,.6201;.3451,-2.3862,2.2245;-.4162,-2.3076,1.6351;.0024,-2.156,3.0898;1.4328,2.1683,-1.076;1.8446,1.3746,-1.4461;.5443,2.2353,-1.4944;2.1321,-.6652,-1.3453;2.4238,-1.2825,-2.0184;1.1867,-.8278,-1.2085;-1.6362,-.4138,.1491;-2.0841,-1.6168,.696;-2.6287,.1564,-.6542;-.4994,-.6899,-.6472; 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 822.5865687825 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.862e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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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0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5302 0.5341 0.5581 0.2540 0.2479 0.6556 0.1492 0.7976 0.7036 0.1452 0.2020 0.7667 0.8537 0.7222 0.7068 0.7956 0.7297 0.6568 0.7910 0.6952 0.9219 0.9062 0.8374 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010391530 -857.900757945966 15.08329 -14.68371 0.39958 5.16016 -5.41601 -0.25585 0.56253 -1.13249 -0.56996 0.74161 1.88501 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:1.0746,1.5225,1.3289;1.6504,.6661,1.4756;1.2578,1.8681,.3661;1.6564,-1.3192,1.7962;-1.0811,2.213,-2.1393;-1.1596,1.9137,-3.0471;-1.23,.527,1.1987;.1076,1.1881,1.3227;-1.6714,1.6396,-1.633;-1.9811,.9296,1.6398;2.3234,-.6417,1.5378;2.5606,-.8415,.6198;.3453,-2.3897,2.2234;-.414,-2.3119,1.6313;.0003,-2.1535,3.0871;1.4312,2.169,-1.0742;1.8437,1.3757,-1.4446;.5429,2.2354,-1.4932;2.1318,-.6632,-1.3467;2.4229,-1.279,-2.0215;1.1866,-.8265,-1.2094;-1.6366,-.4119,.152;-2.0873,-1.614,.6976;-2.6269,.1606,-.6521;-.4995,-.6901,-.6431; 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 822.5757515424 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.862e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 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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45.7104 46.4060 46.6562 46.8431 47.4468 47.5532 47.7163 47.7668 47.8393 47.8854 47.9842 48.0508 48.0950 48.3045 48.4565 48.6133 49.0226 49.0540 49.1815 49.3222 49.8592 50.2322 50.7886 51.1989 51.3001 51.8424 52.1457 53.2473 53.3447 53.6499 54.7435 55.5661 57.4181 61.8569 65.5599 66.0509 66.0751 66.6739 68.0609 68.2317 68.5319 68.6384 71.1586 72.6366 72.9946 73.0719 73.2376 73.9416 74.2900 74.7996 78.3972 79.2106 83.8580 87.9260 89.1286 89.3807 270.9328 688.0534 689.8382 690.3669 692.1682 694.7932 695.5698 698.0632 890.6066 891.7927 899.3468 -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 -0.892295 0.490701 0.493262 0.465901 -0.852573 0.429595 -0.764154 0.506588 0.473514 0.449464 -0.887537 0.449102 -0.847615 0.474094 0.431603 -0.885030 0.445815 0.468279 -0.868708 0.436438 0.461602 0.723182 -0.387357 -0.395114 -0.418756 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 8.8923 0.5093 0.5067 0.5341 8.8526 0.5704 8.7642 0.4934 0.5265 0.5505 8.8875 0.5509 8.8476 0.5259 0.5684 8.8850 0.5542 0.5317 8.8687 0.5636 0.5384 4.2768 9.3874 9.3951 9.4188 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 -0.8923 0.4907 0.4933 0.4659 -0.8526 0.4296 -0.7642 0.5066 0.4735 0.4495 -0.8875 0.4491 -0.8476 0.4741 0.4316 -0.8850 0.4458 0.4683 -0.8687 0.4364 0.4616 0.7232 -0.3874 -0.3951 -0.4188 1.6953 0.7851 0.7833 0.8076 1.6854 0.7967 1.8628 0.7659 0.7852 0.7766 1.6835 0.8103 1.6972 0.7842 0.7947 1.6847 0.8116 0.8051 1.6781 0.7927 0.8012 3.6285 1.0274 1.0189 0.9810 1.6953 0.7851 0.7833 0.8076 1.6854 0.7967 1.8628 0.7659 0.7852 0.7766 1.6835 0.8103 1.6972 0.7842 0.7947 1.6847 0.8116 0.8051 1.6781 0.7927 0.8012 3.6285 1.0274 1.0189 0.9810 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5309 0.5341 0.5575 0.2535 0.2480 0.6559 0.1490 0.7976 0.7033 0.1453 0.2024 0.7666 0.8538 0.7226 0.7075 0.7956 0.7296 0.6568 0.7910 0.6955 0.9228 0.9060 0.8373 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010391093 -857.900761874550 15.08892 -14.68741 0.40151 5.14589 -5.39929 -0.25340 0.53395 -1.11260 -0.57865 0.74850 1.90253 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:1.0746,1.5225,1.3289;1.6504,.6661,1.4756;1.2578,1.8681,.3661;1.6564,-1.3192,1.7962;-1.0811,2.213,-2.1393;-1.1596,1.9137,-3.0471;-1.23,.527,1.1987;.1076,1.1881,1.3227;-1.6714,1.6396,-1.633;-1.9811,.9296,1.6398;2.3234,-.6417,1.5378;2.5606,-.8415,.6198;.3453,-2.3897,2.2234;-.414,-2.3119,1.6313;.0003,-2.1535,3.0871;1.4312,2.169,-1.0742;1.8437,1.3757,-1.4446;.5429,2.2354,-1.4932;2.1318,-.6632,-1.3467;2.4229,-1.279,-2.0215;1.1866,-.8265,-1.2094;-1.6366,-.4119,.152;-2.0873,-1.614,.6976;-2.6269,.1606,-.6521;-.4995,-.6901,-.6431; 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 822.5757515424 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.862e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 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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