Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5164,-.3941,1.4823;.0697,.8413,1.0005;.4114,-.4263,2.8657;-.3502,-1.395,.9284;1.8792,-.6728,1.0423;2.49,-.6264,1.7811;-4.0263,1.9085,.2138;1.6637,-1.8243,-3.5147;-3.0827,1.8779,.3795;-2.2023,1.7356,-.8509;2.4173,.9157,-1.3575;2.1792,.2098,-1.9774;-2.9397,1.1988,1.0816;2.3693,.4936,-.4858;1.3962,-1.4372,-2.6789;1.6764,-2.0638,-1.9597;.5613,2.774,-1.2676;.5698,3.017,-.3353;1.3006,2.1065,-1.3558;-2.7485,-.0324,2.2444;-2.137,.2896,2.9141;-2.2581,-.7496,1.8268;-1.1069,-.8601,-1.7884;-.9461,-1.1283,-.8725;-.271,-1.0674,-2.2577;-1.6006,1.6106,-1.6654;-.6935,2.1199,-1.5121;-1.4017,.6045,-1.7584;2.0355,-2.8716,-.5681;1.3051,-3.419,-.2705;2.0706,-2.1405,.0856; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.9904630661 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 2.068e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.130 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5164,-.3941,1.4823;.0697,.8413,1.0005;.4114,-.4263,2.8657;-.3502,-1.395,.9284;1.8792,-.6728,1.0423;2.49,-.6264,1.7811;-4.0263,1.9085,.2138;1.6637,-1.8243,-3.5147;-3.0827,1.8779,.3795;-2.2023,1.7356,-.8509;2.4173,.9157,-1.3575;2.1792,.2098,-1.9774;-2.9397,1.1988,1.0816;2.3693,.4936,-.4858;1.3962,-1.4372,-2.6789;1.6764,-2.0638,-1.9597;.5613,2.774,-1.2676;.5698,3.017,-.3353;1.3006,2.1065,-1.3558;-2.7485,-.0324,2.2444;-2.137,.2896,2.9141;-2.2581,-.7496,1.8268;-1.1069,-.8601,-1.7884;-.9461,-1.1283,-.8725;-.271,-1.0674,-2.2577;-1.6006,1.6106,-1.6654;-.6935,2.1199,-1.5121;-1.4017,.6045,-1.7584;2.0355,-2.8716,-.5681;1.3051,-3.419,-.2705;2.0706,-2.1405,.0856; -1010.55917657 1102.99046307 -2113.54963964 -3599.09242202 1485.54278238 -2014.97729347 1004.41811690 2.00611405 61.000055692941 61.000055692941 122.000111385882 -64.260903144769 -5.532319043155 -69.793222187924 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.6124 -11.1941 -10.9114 -10.7807 -10.7273 -10.6150 -10.5308 -10.4432 -10.3887 -10.0728 -9.9381 2.3127 3.0511 3.6810 3.8188 4.1368 4.3297 4.8112 5.6573 5.9924 6.8820 7.4329 7.5851 7.6928 8.2100 8.4144 8.5104 8.9931 9.1439 9.8224 10.1397 10.4002 11.1287 13.1076 13.2239 14.1881 15.3871 20.1301 21.3689 22.3253 22.5014 22.5870 22.9455 23.1543 23.4427 23.9689 24.2546 24.8118 25.0012 25.1019 25.4436 25.5826 25.7907 26.2832 26.5538 26.6829 26.9483 27.5365 27.5987 28.0239 28.0662 28.4868 28.6817 29.2051 29.6197 30.3847 30.7290 30.9957 31.2395 31.3739 31.7201 31.9119 32.2724 32.3182 32.7396 32.7797 32.9335 33.3265 33.5900 33.6716 34.0279 34.3848 34.4799 35.0030 35.5133 35.6799 35.8545 36.5592 36.6475 36.9827 37.4108 37.6803 38.2106 38.5847 38.9582 39.3831 40.4361 40.6566 42.7054 45.3315 46.1115 46.4333 46.6170 46.7441 46.9278 47.2477 47.5814 47.7142 47.7205 47.8669 47.8984 47.9432 48.0317 48.0719 48.1723 48.1901 48.3435 48.3903 48.5100 48.5993 48.9793 49.2566 49.3214 49.3700 49.5570 49.6778 50.3813 50.4688 51.2435 51.4062 51.7430 52.0365 52.5636 52.8836 53.0773 53.4750 53.8256 54.2212 54.5771 55.0529 57.9493 63.6048 64.9767 65.8119 66.3612 67.4864 68.0874 68.5679 68.6579 69.1123 69.4758 69.8182 71.5007 72.2521 73.2183 73.7051 73.7329 74.2916 74.7407 74.9902 75.4203 75.9942 78.8909 79.4622 83.9904 88.0217 89.0318 89.3689 271.2423 687.6731 688.3564 690.3842 692.7483 693.8123 695.1283 695.3056 695.7880 698.4487 889.8001 891.2786 899.9360 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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.699919 -0.405392 -0.388556 -0.437121 -0.760525 0.446096 0.435311 0.436476 -0.875063 0.497235 -0.886967 0.444880 0.472633 0.458100 -0.884414 0.465477 -0.871518 0.441432 0.476957 -0.837541 0.456060 0.460543 -0.899664 0.458739 0.465189 -0.901580 0.500286 0.495115 -0.866831 0.429544 0.475179 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3001 9.4054 9.3886 9.4371 8.7605 0.5539 0.5647 0.5635 8.8751 0.5028 8.8870 0.5551 0.5274 0.5419 8.8844 0.5345 8.8715 0.5586 0.5230 8.8375 0.5439 0.5395 8.8997 0.5413 0.5348 8.9016 0.4997 0.5049 8.8668 0.5705 0.5248 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6999 -0.4054 -0.3886 -0.4371 -0.7605 0.4461 0.4353 0.4365 -0.8751 0.4972 -0.8870 0.4449 0.4726 0.4581 -0.8844 0.4655 -0.8715 0.4414 0.4770 -0.8375 0.4561 0.4605 -0.8997 0.4587 0.4652 -0.9016 0.5003 0.4951 -0.8668 0.4295 0.4752 3.6669 0.9977 1.0202 0.9681 1.8793 0.7823 0.7919 0.7926 1.6732 0.7803 1.6705 0.8175 0.8031 0.8027 1.6816 0.8079 1.6976 0.7921 0.7999 1.7254 0.7800 0.7886 1.6683 0.8049 0.8075 1.6764 0.7741 0.7826 1.6827 0.7991 0.7935 3.6669 0.9977 1.0202 0.9681 1.8793 0.7823 0.7919 0.7926 1.6732 0.7803 1.6705 0.8175 0.8031 0.8027 1.6816 0.8079 1.6976 0.7921 0.7999 1.7254 0.7800 0.7886 1.6683 0.8049 0.8075 1.6764 0.7741 0.7826 1.6827 0.7991 0.7935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9352 0.9696 0.7816 0.8517 0.7703 0.1285 0.7903 0.7887 0.2147 0.6359 0.5614 0.7191 0.7099 0.1870 0.1631 0.6188 0.1391 0.1847 0.7800 0.6108 0.2624 0.7672 0.7396 0.7069 0.6668 0.2365 0.5076 0.5426 0.7943 0.6597 0 1 0 2 0 3 0 4 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013438149 -1010.462977120753 -1.85448 1.42624 -0.42824 1.92758 -2.58993 -0.66235 -14.74705 14.35110 -0.39595 0.88254 2.24323 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5154,-.3935,1.483;.0688,.8418,1.0025;.4146,-.4272,2.8673;-.3512,-1.3968,.9298;1.8781,-.6719,1.0396;2.4909,-.6218,1.7763;-4.0268,1.9058,.2152;1.6664,-1.8228,-3.5162;-3.0825,1.8803,.38;-2.2037,1.7356,-.8519;2.4151,.9138,-1.3545;2.1781,.2098,-1.9773;-2.9358,1.1999,1.0806;2.3648,.4884,-.4845;1.3974,-1.4376,-2.6803;1.6817,-2.0621,-1.9605;.5625,2.7746,-1.2683;.5713,3.0158,-.3369;1.2989,2.1039,-1.3569;-2.7528,-.0291,2.2453;-2.1389,.2897,2.914;-2.2641,-.7454,1.8254;-1.1061,-.8603,-1.7857;-.9451,-1.1304,-.8701;-.2714,-1.0687,-2.2564;-1.5998,1.6104,-1.6649;-.6944,2.1223,-1.5096;-1.3981,.6041,-1.7556;2.0369,-2.8716,-.5702;1.3084,-3.4219,-.2735;2.0685,-2.1408,.0837; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.8691950774 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 2.070e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5154,-.3935,1.483;.0688,.8418,1.0025;.4146,-.4272,2.8673;-.3512,-1.3968,.9298;1.8781,-.6719,1.0396;2.4909,-.6218,1.7763;-4.0268,1.9058,.2152;1.6664,-1.8228,-3.5162;-3.0825,1.8803,.38;-2.2037,1.7356,-.8519;2.4151,.9138,-1.3545;2.1781,.2098,-1.9773;-2.9358,1.1999,1.0806;2.3648,.4884,-.4845;1.3974,-1.4376,-2.6803;1.6817,-2.0621,-1.9605;.5625,2.7746,-1.2683;.5713,3.0158,-.3369;1.2989,2.1039,-1.3569;-2.7528,-.0291,2.2453;-2.1389,.2897,2.914;-2.2641,-.7454,1.8254;-1.1061,-.8603,-1.7857;-.9451,-1.1304,-.8701;-.2714,-1.0687,-2.2564;-1.5998,1.6104,-1.6649;-.6944,2.1223,-1.5096;-1.3981,.6041,-1.7556;2.0369,-2.8716,-.5702;1.3084,-3.4219,-.2735;2.0685,-2.1408,.0837; -1010.55915885 1102.86919508 -2113.42835393 -3598.83236175 1485.40400783 -2014.97580506 1004.41664621 2.00611550 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22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5124,-.3912,1.4847;.0629,.8433,1.0096;.4229,-.4295,2.8708;-.3563,-1.3985,.9343;1.874,-.6686,1.0301;2.4934,-.6078,1.7604;-4.0281,1.9018,.2144;1.675,-1.8184,-3.5212;-3.0832,1.8868,.3803;-2.1992,1.7394,-.8486;2.4076,.9076,-1.3471;2.1738,.2084,-1.9768;-2.9339,1.2093,1.0842;2.3498,.4747,-.4806;1.4044,-1.4374,-2.6843;1.6821,-2.0663,-1.9652;.5648,2.7746,-1.2678;.5717,3.0173,-.3388;1.3004,2.1019,-1.3525;-2.7608,-.0206,2.2438;-2.145,.2895,2.9144;-2.2763,-.7386,1.8234;-1.1016,-.8615,-1.7779;-.9389,-1.1361,-.8634;-.2689,-1.0687,-2.2526;-1.598,1.6077,-1.6629;-.6914,2.1194,-1.5135;-1.3977,.5993,-1.7479;2.0435,-2.8705,-.5768;1.3217,-3.4307,-.2821;2.0664,-2.1418,.0791; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.8184121338 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 2.070e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.8179 0.8031 0.8030 1.6808 0.8077 1.6970 0.7921 0.7999 1.7263 0.7794 0.7887 1.6681 0.8047 0.8076 1.6765 0.7747 0.7820 1.6826 0.7989 0.7931 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9382 0.9699 0.7782 0.8464 0.7700 0.1279 0.7907 0.7887 0.2148 0.6357 0.5615 0.7190 0.7057 0.1881 0.1632 0.6184 0.1382 0.1847 0.7802 0.6097 0.2626 0.7672 0.7406 0.7051 0.6676 0.2367 0.5081 0.5415 0.7946 0.6597 0 1 0 2 0 3 0 4 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013451469 -1010.462995190775 -1.84090 1.40694 -0.43396 1.90978 -2.60243 -0.69266 -14.80610 14.40504 -0.40106 0.91046 2.31422 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5113,-.3908,1.4851;.0596,.8435,1.0129;.4251,-.4308,2.8711;-.359,-1.3973,.9355;1.8718,-.6681,1.0264;2.4939,-.603,1.7542;-4.0278,1.9037,.2134;1.6774,-1.8165,-3.5236;-3.0832,1.8893,.3801;-2.2012,1.7376,-.8501;2.4045,.9047,-1.3453;2.1729,.2059,-1.9762;-2.9355,1.2135,1.0857;2.3434,.4712,-.479;1.4037,-1.439,-2.6861;1.6901,-2.0645,-1.9675;.5656,2.7736,-1.2681;.5733,3.0202,-.3393;1.3008,2.1,-1.3511;-2.7622,-.0184,2.2433;-2.147,.29,2.9155;-2.2786,-.7372,1.8226;-1.1004,-.8625,-1.7747;-.9362,-1.1365,-.8603;-.2689,-1.0697,-2.251;-1.5969,1.6059,-1.662;-.6923,2.1197,-1.5102;-1.3942,.5977,-1.7454;2.0449,-2.871,-.5793;1.325,-3.4337,-.2845;2.0672,-2.1426,.0771; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.9504992218 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 2.066e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.078 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5113,-.3908,1.4851;.0596,.8435,1.0129;.4251,-.4308,2.8711;-.359,-1.3973,.9355;1.8718,-.6681,1.0264;2.4939,-.603,1.7542;-4.0278,1.9037,.2134;1.6774,-1.8165,-3.5236;-3.0832,1.8893,.3801;-2.2012,1.7376,-.8501;2.4045,.9047,-1.3453;2.1729,.2059,-1.9762;-2.9355,1.2135,1.0857;2.3434,.4712,-.479;1.4037,-1.439,-2.6861;1.6901,-2.0645,-1.9675;.5656,2.7736,-1.2681;.5733,3.0202,-.3393;1.3008,2.1,-1.3511;-2.7622,-.0184,2.2433;-2.147,.29,2.9155;-2.2786,-.7372,1.8226;-1.1004,-.8625,-1.7747;-.9362,-1.1365,-.8603;-.2689,-1.0697,-2.251;-1.5969,1.6059,-1.662;-.6923,2.1197,-1.5102;-1.3942,.5977,-1.7454;2.0449,-2.871,-.5793;1.325,-3.4337,-.2845;2.0672,-2.1426,.0771; -1010.55920977 1102.95049922 -2113.50970900 -3598.99094523 1485.48123624 -2014.96952677 1004.41031699 2.00612189 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-11.6231 -11.2186 -10.9203 -10.7739 -10.7181 -10.6316 -10.5435 -10.4323 -10.4021 -10.0897 -9.9129 2.3123 3.0408 3.6793 3.8331 4.1210 4.3318 4.7989 5.6972 5.9968 6.8747 7.4409 7.6134 7.6866 8.1809 8.4310 8.5296 8.9959 9.1780 9.7738 10.1281 10.3972 11.1113 13.0528 13.1654 14.1731 15.3378 20.1508 21.3610 22.3290 22.4792 22.5669 22.9321 23.1400 23.4376 23.9541 24.2354 24.8079 25.0001 25.1039 25.4589 25.5772 25.7616 26.2620 26.5554 26.6995 26.9609 27.5576 27.6288 28.0596 28.0990 28.4922 28.6898 29.1794 29.6253 30.3635 30.7225 31.0514 31.2614 31.3799 31.7261 31.9085 32.3140 32.3173 32.7630 32.7798 32.9539 33.3487 33.5873 33.6689 34.0423 34.3825 34.4642 35.0260 35.5057 35.6588 35.8776 36.5163 36.5686 36.9517 37.3742 37.7042 38.1585 38.5579 38.9457 39.3931 40.4554 40.6491 42.6973 45.3260 46.0224 46.3375 46.6193 46.7431 46.9195 47.2374 47.5998 47.7171 47.7320 47.8580 47.9060 47.9455 48.0343 48.0715 48.1750 48.1831 48.3296 48.3843 48.5191 48.5996 48.9308 49.2225 49.3047 49.3513 49.5523 49.6856 50.3800 50.4268 51.2292 51.3914 51.7021 52.0336 52.5829 52.8666 53.1026 53.4850 53.8281 54.2573 54.6320 55.0361 57.8130 63.4379 65.0016 65.7754 66.2970 67.7237 68.1191 68.5781 68.7053 69.1516 69.4661 69.8118 71.4090 72.2338 73.1460 73.7250 73.7303 74.3771 74.7169 75.0260 75.4297 76.0984 78.8988 79.4234 83.9105 87.9855 88.9492 89.2939 271.1244 687.6562 688.3757 690.4117 692.8373 693.7942 695.1159 695.3004 695.8975 698.4625 889.7059 891.2703 899.8933 -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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.704057 -0.402862 -0.388591 -0.439270 -0.762742 0.446595 0.434870 0.436378 -0.874515 0.496825 -0.889646 0.444297 0.472443 0.458986 -0.885018 0.465722 -0.872005 0.441026 0.477030 -0.836921 0.456431 0.460169 -0.899901 0.459661 0.465296 -0.901751 0.499870 0.495314 -0.866925 0.429765 0.475413 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2959 9.4029 9.3886 9.4393 8.7627 0.5534 0.5651 0.5636 8.8745 0.5032 8.8896 0.5557 0.5276 0.5410 8.8850 0.5343 8.8720 0.5590 0.5230 8.8369 0.5436 0.5398 8.8999 0.5403 0.5347 8.9018 0.5001 0.5047 8.8669 0.5702 0.5246 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7041 -0.4029 -0.3886 -0.4393 -0.7627 0.4466 0.4349 0.4364 -0.8745 0.4968 -0.8896 0.4443 0.4724 0.4590 -0.8850 0.4657 -0.8720 0.4410 0.4770 -0.8369 0.4564 0.4602 -0.8999 0.4597 0.4653 -0.9018 0.4999 0.4953 -0.8669 0.4298 0.4754 3.6613 1.0014 1.0204 0.9657 1.8781 0.7818 0.7922 0.7928 1.6741 0.7808 1.6678 0.8182 0.8030 0.8030 1.6807 0.8073 1.6968 0.7922 0.7997 1.7262 0.7794 0.7887 1.6683 0.8046 0.8074 1.6761 0.7747 0.7819 1.6822 0.7988 0.7931 3.6613 1.0014 1.0204 0.9657 1.8781 0.7818 0.7922 0.7928 1.6741 0.7808 1.6678 0.8182 0.8030 0.8030 1.6807 0.8073 1.6968 0.7922 0.7997 1.7262 0.7794 0.7887 1.6683 0.8046 0.8074 1.6761 0.7747 0.7819 1.6822 0.7988 0.7931 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9388 0.9707 0.7778 0.8454 0.7699 0.1277 0.7908 0.7887 0.2149 0.6358 0.5616 0.7190 0.7046 0.1883 0.1631 0.6185 0.1378 0.1843 0.7805 0.6094 0.2625 0.7673 0.7405 0.7045 0.6678 0.2372 0.5082 0.5410 0.7945 0.6599 0 1 0 2 0 3 0 4 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013456034 -1010.463007636873 -1.82226 1.39785 -0.42441 1.91471 -2.60435 -0.68964 -14.81612 14.41694 -0.39918 0.90282 2.29478 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5104,-.3912,1.4853;.0576,.8435,1.0154;.426,-.4326,2.8704;-.3604,-1.3956,.9354;1.8699,-.6681,1.0244;2.4938,-.5994,1.7505;-4.0273,1.9066,.2117;1.6789,-1.8153,-3.5258;-3.0835,1.8916,.3803;-2.2021,1.7359,-.85;2.4025,.9032,-1.3439;2.1721,.205,-1.9757;-2.9375,1.2145,1.0849;2.3379,.4696,-.4775;1.4048,-1.4391,-2.6875;1.6896,-2.0667,-1.9704;.5658,2.7728,-1.2683;.5751,3.0228,-.3391;1.2998,2.0975,-1.3509;-2.7639,-.0176,2.2448;-2.1488,.2921,2.9168;-2.2794,-.735,1.8215;-1.0983,-.863,-1.7725;-.9334,-1.1355,-.8579;-.2676,-1.0709,-2.2495;-1.5961,1.6044,-1.6604;-.6927,2.1192,-1.5072;-1.3921,.5966,-1.7436;2.0478,-2.8715,-.5808;1.3294,-3.4363,-.2864;2.0688,-2.1429,.0755; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.0821116268 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 2.059e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5104,-.3912,1.4853;.0576,.8435,1.0154;.426,-.4326,2.8704;-.3604,-1.3956,.9354;1.8699,-.6681,1.0244;2.4938,-.5994,1.7505;-4.0273,1.9066,.2117;1.6789,-1.8153,-3.5258;-3.0835,1.8916,.3803;-2.2021,1.7359,-.85;2.4025,.9032,-1.3439;2.1721,.205,-1.9757;-2.9375,1.2145,1.0849;2.3379,.4696,-.4775;1.4048,-1.4391,-2.6875;1.6896,-2.0667,-1.9704;.5658,2.7728,-1.2683;.5751,3.0228,-.3391;1.2998,2.0975,-1.3509;-2.7639,-.0176,2.2448;-2.1488,.2921,2.9168;-2.2794,-.735,1.8215;-1.0983,-.863,-1.7725;-.9334,-1.1355,-.8579;-.2676,-1.0709,-2.2495;-1.5961,1.6044,-1.6604;-.6927,2.1192,-1.5072;-1.3921,.5966,-1.7436;2.0478,-2.8715,-.5808;1.3294,-3.4363,-.2864;2.0688,-2.1429,.0755; -1010.55927768 1103.08211163 -2113.64138931 -3599.25357831 1485.61218900 -2014.97298039 1004.41370271 2.00611857 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-11.6216 -11.2164 -10.9209 -10.7752 -10.7189 -10.6301 -10.5433 -10.4280 -10.4040 -10.0914 -9.9109 2.3126 3.0397 3.6775 3.8290 4.1190 4.3303 4.7993 5.6986 6.0015 6.8775 7.4426 7.6147 7.6890 8.1816 8.4373 8.5298 8.9915 9.1829 9.7900 10.1345 10.4047 11.1197 13.0590 13.1668 14.1887 15.3548 20.1528 21.3603 22.3244 22.4795 22.5731 22.9368 23.1424 23.4396 23.9523 24.2369 24.8110 24.9995 25.1063 25.4581 25.5780 25.7544 26.2589 26.5540 26.7020 26.9623 27.5615 27.6280 28.0624 28.1044 28.4893 28.6886 29.1707 29.6208 30.3618 30.7210 31.0590 31.2583 31.3742 31.7201 31.9064 32.3098 32.3157 32.7637 32.7828 32.9590 33.3511 33.5845 33.6709 34.0420 34.3799 34.4678 35.0366 35.5013 35.6559 35.8816 36.5104 36.5572 36.9580 37.3783 37.7208 38.1566 38.5725 38.9492 39.4001 40.4624 40.6618 42.7029 45.3325 46.0440 46.3671 46.6219 46.7413 46.9220 47.2442 47.6084 47.7171 47.7313 47.8543 47.9140 47.9470 48.0334 48.0714 48.1769 48.1832 48.3327 48.3876 48.5225 48.5989 48.9393 49.2495 49.3133 49.3599 49.5583 49.6920 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H O H H H O H O H H O H H O H H O H H O H H 4.2970 9.4030 9.3878 9.4387 8.7626 0.5533 0.5651 0.5636 8.8743 0.5033 8.8900 0.5557 0.5278 0.5408 8.8849 0.5343 8.8720 0.5592 0.5230 8.8369 0.5436 0.5398 8.9001 0.5401 0.5348 8.9018 0.5001 0.5047 8.8669 0.5703 0.5246 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7030 -0.4030 -0.3878 -0.4387 -0.7626 0.4467 0.4349 0.4364 -0.8743 0.4967 -0.8900 0.4443 0.4722 0.4592 -0.8849 0.4657 -0.8720 0.4408 0.4770 -0.8369 0.4564 0.4602 -0.9001 0.4599 0.4652 -0.9018 0.4999 0.4953 -0.8669 0.4297 0.4754 3.6627 1.0011 1.0214 0.9664 1.8784 0.7817 0.7921 0.7928 1.6745 0.7810 1.6676 0.8182 0.8033 0.8030 1.6809 0.8074 1.6966 0.7923 0.7997 1.7261 0.7794 0.7887 1.6681 0.8045 0.8075 1.6758 0.7747 0.7819 1.6820 0.7987 0.7932 3.6627 1.0011 1.0214 0.9664 1.8784 0.7817 0.7921 0.7928 1.6745 0.7810 1.6676 0.8182 0.8033 0.8030 1.6809 0.8074 1.6966 0.7923 0.7997 1.7261 0.7794 0.7887 1.6681 0.8045 0.8075 1.6758 0.7747 0.7819 1.6820 0.7987 0.7932 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9386 0.9720 0.7783 0.8452 0.7699 0.1275 0.7908 0.7886 0.2150 0.6361 0.5617 0.7190 0.7038 0.1887 0.1631 0.6188 0.1378 0.1841 0.7808 0.6089 0.2625 0.7674 0.7404 0.7038 0.6679 0.2374 0.5081 0.5408 0.7945 0.6601 0 1 0 2 0 3 0 4 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013460116 -1010.463018122087 -1.81486 1.39125 -0.42361 1.91944 -2.60801 -0.68857 -14.82426 14.42069 -0.40357 0.90357 2.29669 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5088,-.3923,1.4854;.055,.8435,1.0186;.4279,-.4355,2.8696;-.3623,-1.3946,.9352;1.8668,-.6685,1.0212;2.4936,-.5931,1.7442;-4.0285,1.9108,.2079;1.6807,-1.8142,-3.5296;-3.0854,1.895,.3802;-2.1983,1.7368,-.846;2.398,.9008,-1.3418;2.1699,.204,-1.9759;-2.9419,1.2184,1.0852;2.3307,.4654,-.4762;1.4049,-1.4407,-2.6906;1.6953,-2.0667,-1.9748;.566,2.7724,-1.2678;.5756,3.0268,-.3393;1.3001,2.0963,-1.3483;-2.7668,-.0158,2.246;-2.1535,.296,2.9186;-2.2806,-.732,1.8223;-1.0952,-.8643,-1.7683;-.9282,-1.1353,-.8536;-.2658,-1.0719,-2.2476;-1.595,1.6023,-1.6573;-.6904,2.1156,-1.508;-1.3927,.594,-1.7402;2.0522,-2.8728,-.5832;1.3364,-3.4413,-.2899;2.0702,-2.1442,.0733; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.2058179576 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 2.050e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5088,-.3923,1.4854;.055,.8435,1.0186;.4279,-.4355,2.8696;-.3623,-1.3946,.9352;1.8668,-.6685,1.0212;2.4936,-.5931,1.7442;-4.0285,1.9108,.2079;1.6807,-1.8142,-3.5296;-3.0854,1.895,.3802;-2.1983,1.7368,-.846;2.398,.9008,-1.3418;2.1699,.204,-1.9759;-2.9419,1.2184,1.0852;2.3307,.4654,-.4762;1.4049,-1.4407,-2.6906;1.6953,-2.0667,-1.9748;.566,2.7724,-1.2678;.5756,3.0268,-.3393;1.3001,2.0963,-1.3483;-2.7668,-.0158,2.246;-2.1535,.296,2.9186;-2.2806,-.732,1.8223;-1.0952,-.8643,-1.7683;-.9282,-1.1353,-.8536;-.2658,-1.0719,-2.2476;-1.595,1.6023,-1.6573;-.6904,2.1156,-1.508;-1.3927,.594,-1.7402;2.0522,-2.8728,-.5832;1.3364,-3.4413,-.2899;2.0702,-2.1442,.0733; -1010.55932376 1103.20581796 -2113.76514172 -3599.50576406 1485.74062234 -2014.97751901 1004.41819526 2.00611412 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20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5083,-.3931,1.4856;.0543,.8433,1.0194;.4284,-.4369,2.8698;-.3624,-1.3955,.9352;1.8663,-.6688,1.0203;2.4939,-.5905,1.7421;-4.0295,1.9134,.2072;1.681,-1.8145,-3.5311;-3.0863,1.8965,.3797;-2.2002,1.7356,-.8472;2.3965,.9003,-1.341;2.1688,.2045,-1.9764;-2.9434,1.221,1.0858;2.3283,.4636,-.4762;1.4064,-1.4406,-2.692;1.6934,-2.0685,-1.9767;.5665,2.7729,-1.2677;.5762,3.028,-.3402;1.3003,2.0963,-1.3475;-2.7682,-.0144,2.2457;-2.1564,.2976,2.9194;-2.2818,-.7314,1.8245;-1.0937,-.8648,-1.7669;-.9267,-1.1365,-.8523;-.2649,-1.0733,-2.2469;-1.594,1.6017,-1.6566;-.691,2.1172,-1.5046;-1.3895,.5937,-1.7388;2.055,-2.8729,-.5842;1.3408,-3.4437,-.2916;2.0709,-2.1452,.073; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter 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(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 2.049e-02 Time for diagonalization 0.014 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 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5083,-.3931,1.4856;.0543,.8433,1.0194;.4284,-.4369,2.8698;-.3624,-1.3955,.9352;1.8663,-.6688,1.0203;2.4939,-.5905,1.7421;-4.0295,1.9134,.2072;1.681,-1.8145,-3.5311;-3.0863,1.8965,.3797;-2.2002,1.7356,-.8472;2.3965,.9003,-1.341;2.1688,.2045,-1.9764;-2.9434,1.221,1.0858;2.3283,.4636,-.4762;1.4064,-1.4406,-2.692;1.6934,-2.0685,-1.9767;.5665,2.7729,-1.2677;.5762,3.028,-.3402;1.3003,2.0963,-1.3475;-2.7682,-.0144,2.2457;-2.1564,.2976,2.9194;-2.2818,-.7314,1.8245;-1.0937,-.8648,-1.7669;-.9267,-1.1365,-.8523;-.2649,-1.0733,-2.2469;-1.594,1.6017,-1.6566;-.691,2.1172,-1.5046;-1.3895,.5937,-1.7388;2.055,-2.8729,-.5842;1.3408,-3.4437,-.2916;2.0709,-2.1452,.073; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.1236857892 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 2.049e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 211.8008096 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