Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2345,-1.611,.0572;-2.4716,-.9216,.108;-.4707,-1.2294,1.1882;-1.4827,-2.976,.0763;-.4728,-1.2213,-1.1327;-.7912,-1.6987,-1.9011;2.1772,1.7828,1.427;.1295,1.7123,.3086;2.7225,-.4412,-1.5049;-.0679,1.5169,-1.4178;-.9832,1.8415,-1.5385;2.9126,1.3597,-1.5358;3.0716,1.5047,-.5798;-.1654,.5449,-1.4143;2.0068,1.6591,-1.6785;.1353,1.6598,1.2926;.0641,.7107,1.4559;3.0854,1.5113,1.2372;3.0718,.5469,1.3985;2.5202,-1.3818,-1.3173;1.5549,-1.4269,-1.2965;-2.6462,1.9705,1.4332;-2.8118,1.0232,1.447;-1.6751,2.0271,1.5161;-2.8043,1.9643,-1.3353;-2.8282,2.1501,-.3737;-2.9915,1.0215,-1.3676;2.7359,-1.2677,1.4051;2.7835,-1.4125,.4342;1.8089,-1.4229,1.6054; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.0349773959 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 2.126e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2345,-1.611,.0572;-2.4716,-.9216,.108;-.4707,-1.2294,1.1882;-1.4827,-2.976,.0763;-.4728,-1.2213,-1.1327;-.7912,-1.6987,-1.9011;2.1772,1.7828,1.427;.1295,1.7123,.3086;2.7225,-.4412,-1.5049;-.0679,1.5169,-1.4178;-.9832,1.8415,-1.5385;2.9126,1.3597,-1.5358;3.0716,1.5047,-.5798;-.1654,.5449,-1.4143;2.0068,1.6591,-1.6785;.1353,1.6598,1.2926;.0641,.7107,1.4559;3.0854,1.5113,1.2372;3.0718,.5469,1.3985;2.5202,-1.3818,-1.3173;1.5549,-1.4269,-1.2965;-2.6462,1.9705,1.4332;-2.8118,1.0232,1.447;-1.6751,2.0271,1.5161;-2.8043,1.9643,-1.3353;-2.8282,2.1501,-.3737;-2.9915,1.0215,-1.3676;2.7359,-1.2677,1.4051;2.7835,-1.4125,.4342;1.8089,-1.4229,1.6054; -1010.05441028 1063.03497740 -2073.08938768 -3534.52743668 1461.43804900 -2014.04670748 1003.99229720 2.00603801 61.000072047499 61.000072047499 122.000144094999 -64.206668528797 -5.521310634889 -69.727979163686 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 2.0000 2.0000 2.0000 2.0000 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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-6.5966 -6.4765 -6.4097 -6.2040 5.3160 6.5606 6.7292 7.4287 7.9668 8.4259 8.8265 9.5405 9.7715 10.4466 10.6140 11.1388 11.2121 11.6498 11.7698 11.8436 12.0969 12.2147 12.2779 12.7037 13.9684 15.6184 16.3519 17.2100 18.1893 24.8471 25.7166 25.9777 26.4931 26.7576 27.1578 27.4968 27.5940 27.9526 28.2483 28.5151 29.0652 29.2131 29.2315 29.4880 29.7108 29.9725 30.4983 30.6365 31.1260 31.2586 31.4448 31.5351 31.9245 32.4205 32.7482 32.8975 33.1011 33.2160 33.6890 33.9813 34.4180 34.5663 34.6974 34.8035 35.3687 35.6761 35.9060 36.0324 36.1343 36.4789 36.9299 37.1588 37.5256 38.1207 38.3437 38.7379 39.7018 40.0181 40.5698 40.5839 41.0304 41.5172 41.9880 42.4687 42.7820 42.8222 43.5197 44.0857 44.5293 45.9656 48.4344 49.3124 49.4359 49.7355 50.6302 50.8949 50.9699 51.1912 51.4550 51.5001 51.6573 51.6787 51.7137 51.7441 51.8065 51.9640 51.9912 52.0657 52.1417 52.1989 52.2784 52.3061 52.5218 52.5510 52.6815 52.7156 52.9562 53.1228 53.3479 53.8452 54.1858 54.4822 54.6425 55.6395 55.8799 56.1931 57.2462 57.5032 57.7918 58.1998 58.2873 58.7736 60.3477 65.5235 68.7263 68.9858 69.8309 70.1733 70.6502 71.3278 71.6386 71.8954 72.2285 72.8148 73.6452 74.5754 75.8777 76.2522 76.8223 76.8988 77.4857 77.6056 77.9007 77.9754 78.2477 87.2156 90.9361 92.0093 92.2974 273.7852 689.9936 692.0813 695.3344 695.7360 696.4355 696.9457 697.4963 698.7168 699.0140 893.1621 894.3111 902.0469 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.713755 -0.421494 -0.416955 -0.386050 -0.749145 0.428292 0.424962 0.444765 0.437918 -0.916797 0.446695 -0.897446 0.438096 0.454216 0.430267 -0.894682 0.439536 -0.897095 0.437047 -0.903058 0.429123 -0.875306 0.427502 0.443162 -0.873473 0.442084 0.420033 -0.889100 0.444100 0.419045 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2862 9.4215 9.4170 9.3861 8.7491 0.5717 0.5750 0.5552 0.5621 8.9168 0.5533 8.8974 0.5619 0.5458 0.5697 8.8947 0.5605 8.8971 0.5630 8.9031 0.5709 8.8753 0.5725 0.5568 8.8735 0.5579 0.5800 8.8891 0.5559 0.5810 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7138 -0.4215 -0.4170 -0.3861 -0.7491 0.4283 0.4250 0.4448 0.4379 -0.9168 0.4467 -0.8974 0.4381 0.4542 0.4303 -0.8947 0.4395 -0.8971 0.4370 -0.9031 0.4291 -0.8753 0.4275 0.4432 -0.8735 0.4421 0.4200 -0.8891 0.4441 0.4190 3.6407 0.9771 0.9901 1.0207 1.8824 0.7930 0.8315 0.8309 0.8365 1.6557 0.8265 1.6363 0.8360 0.8139 0.8209 1.6732 0.8177 1.6374 0.8345 1.6316 0.8277 1.6609 0.8134 0.8268 1.6588 0.8303 0.8161 1.6370 0.8304 0.8222 3.6407 0.9771 0.9901 1.0207 1.8824 0.7930 0.8315 0.8309 0.8365 1.6557 0.8265 1.6363 0.8360 0.8139 0.8209 1.6732 0.8177 1.6374 0.8345 1.6316 0.8277 1.6609 0.8134 0.8268 1.6588 0.8303 0.8161 1.6370 0.8304 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8868 0.8427 0.9860 0.8497 0.7834 0.1228 0.7451 0.1662 0.6597 0.1531 0.6835 0.6821 0.6809 0.1429 0.6837 0.7555 0.1520 0.7375 0.1311 0.6949 0.1394 0.7395 0.1602 0.7786 0.6963 0.1452 0.6869 0.7899 0.6718 0.7833 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013304466 -1009.959353995462 12.02645 -13.58427 -1.55782 15.92952 -16.19318 -0.26366 -3.41669 2.94498 -0.47171 1.64888 4.19113 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2344,-1.6114,.0574;-2.4702,-.9204,.1094;-.4683,-1.2292,1.1867;-1.483,-2.9757,.0784;-.4737,-1.2236,-1.1339;-.7942,-1.6997,-1.9021;2.1774,1.784,1.4291;.1285,1.7151,.3098;2.7231,-.4411,-1.5046;-.0669,1.5166,-1.4163;-.9821,1.8422,-1.5357;2.9105,1.359,-1.5357;3.0706,1.5037,-.5798;-.1651,.5447,-1.4126;2.005,1.6589,-1.6776;.135,1.6619,1.2937;.0633,.7126,1.456;3.0843,1.5106,1.2358;3.0701,.5468,1.3995;2.5216,-1.3822,-1.3186;1.5564,-1.4278,-1.2972;-2.6479,1.9693,1.4317;-2.8115,1.0211,1.4494;-1.6771,2.0282,1.5175;-2.8052,1.9644,-1.3383;-2.8228,2.1517,-.3771;-2.9901,1.0214,-1.3682;2.7365,-1.2673,1.4032;2.7833,-1.4139,.4325;1.8101,-1.4237,1.6048; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.0585915748 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 2.125e-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 -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2344,-1.6114,.0574;-2.4702,-.9204,.1094;-.4683,-1.2292,1.1867;-1.483,-2.9757,.0784;-.4737,-1.2236,-1.1339;-.7942,-1.6997,-1.9021;2.1774,1.784,1.4291;.1285,1.7151,.3098;2.7231,-.4411,-1.5046;-.0669,1.5166,-1.4163;-.9821,1.8422,-1.5357;2.9105,1.359,-1.5357;3.0706,1.5037,-.5798;-.1651,.5447,-1.4126;2.005,1.6589,-1.6776;.135,1.6619,1.2937;.0633,.7126,1.456;3.0843,1.5106,1.2358;3.0701,.5468,1.3995;2.5216,-1.3822,-1.3186;1.5564,-1.4278,-1.2972;-2.6479,1.9693,1.4317;-2.8115,1.0211,1.4494;-1.6771,2.0282,1.5175;-2.8052,1.9644,-1.3383;-2.8228,2.1517,-.3771;-2.9901,1.0214,-1.3682;2.7365,-1.2673,1.4032;2.7833,-1.4139,.4325;1.8101,-1.4237,1.6048; -1010.05441817 1063.05859157 -2073.11300974 -3534.57767617 1461.46466643 -2014.04870680 1003.99428863 2.00603602 61.000070117962 61.000070117962 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.234,-1.6115,.0577;-2.4686,-.9192,.1107;-.4658,-1.2285,1.1855;-1.4831,-2.9752,.0808;-.4744,-1.2253,-1.135;-.797,-1.7001,-1.903;2.1773,1.7839,1.4293;.1297,1.7169,.312;2.7231,-.4412,-1.5051;-.0661,1.5164,-1.4136;-.9808,1.8413,-1.5373;2.9093,1.3583,-1.5348;3.0688,1.503,-.5787;-.1633,.5444,-1.4111;2.0036,1.6574,-1.6772;.1341,1.664,1.2958;.0632,.7144,1.4576;3.0841,1.5102,1.2364;3.0694,.546,1.3976;2.5229,-1.3826,-1.3193;1.5578,-1.4296,-1.2992;-2.6492,1.9695,1.4323;-2.8117,1.0208,1.4488;-1.6786,2.0291,1.5187;-2.8027,1.965,-1.339;-2.8273,2.1509,-.3781;-2.9897,1.0226,-1.3716;2.7371,-1.2677,1.4024;2.7847,-1.4125,.4314;1.8106,-1.4241,1.6031; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.0834079890 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 2.125e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec -1 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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0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8872 0.8422 0.9872 0.8496 0.7836 0.1226 0.7452 0.1658 0.6600 0.1535 0.6830 0.6821 0.6810 0.1428 0.6834 0.7550 0.1522 0.7378 0.1307 0.6944 0.1398 0.7400 0.1605 0.7786 0.6968 0.1446 0.6874 0.7900 0.6716 0.7831 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013301481 -1009.959367078734 12.00968 -13.57303 -1.56336 15.92654 -16.18750 -0.26096 -3.42348 2.95263 -0.47085 1.65345 4.20273 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.233,-1.6111,.0578;-2.4677,-.9189,.1109;-.4642,-1.2272,1.185;-1.4826,-2.9748,.0824;-.4741,-1.2255,-1.1355;-.7979,-1.6997,-1.9035;2.1772,1.7834,1.4295;.1281,1.7171,.3137;2.7228,-.4415,-1.5062;-.0657,1.5161,-1.413;-.9804,1.8413,-1.5359;2.9085,1.3576,-1.5343;3.0679,1.5029,-.5782;-.1632,.5442,-1.41;2.0025,1.6562,-1.6768;.1342,1.665,1.2977;.0627,.7157,1.4601;3.0841,1.5099,1.2367;3.0696,.5454,1.3972;2.5236,-1.3831,-1.3197;1.5585,-1.4315,-1.3012;-2.6505,1.9699,1.4341;-2.812,1.0214,1.4452;-1.6797,2.0299,1.517;-2.8026,1.9652,-1.3393;-2.8277,2.1503,-.3781;-2.989,1.0225,-1.3727;2.7376,-1.2676,1.4017;2.7856,-1.4129,.4308;1.8109,-1.4239,1.602; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.0621262701 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 2.125e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.233,-1.6111,.0578;-2.4677,-.9189,.1109;-.4642,-1.2272,1.185;-1.4826,-2.9748,.0824;-.4741,-1.2255,-1.1355;-.7979,-1.6997,-1.9035;2.1772,1.7834,1.4295;.1281,1.7171,.3137;2.7228,-.4415,-1.5062;-.0657,1.5161,-1.413;-.9804,1.8413,-1.5359;2.9085,1.3576,-1.5343;3.0679,1.5029,-.5782;-.1632,.5442,-1.41;2.0025,1.6562,-1.6768;.1342,1.665,1.2977;.0627,.7157,1.4601;3.0841,1.5099,1.2367;3.0696,.5454,1.3972;2.5236,-1.3831,-1.3197;1.5585,-1.4315,-1.3012;-2.6505,1.9699,1.4341;-2.812,1.0214,1.4452;-1.6797,2.0299,1.517;-2.8026,1.9652,-1.3393;-2.8277,2.1503,-.3781;-2.989,1.0225,-1.3727;2.7376,-1.2676,1.4017;2.7856,-1.4129,.4308;1.8109,-1.4239,1.602; -1010.05442906 1063.06212627 -2073.11655533 -3534.58458095 1461.46802562 -2014.05003768 1003.99560862 2.00603471 61.000071136894 61.000071136894 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-6.4062 -6.1983 5.3157 6.5617 6.7272 7.4361 7.9676 8.4254 8.8281 9.5386 9.7642 10.4473 10.6156 11.1365 11.2105 11.6504 11.7678 11.8384 12.1003 12.2249 12.2888 12.7151 13.9814 15.6146 16.3542 17.2221 18.2030 24.8522 25.7177 25.9770 26.4962 26.7552 27.1571 27.4940 27.5927 27.9509 28.2476 28.5203 29.0694 29.2161 29.2354 29.4870 29.7101 29.9707 30.5017 30.6272 31.1255 31.2541 31.4501 31.5363 31.9200 32.4247 32.7460 32.8970 33.1036 33.2126 33.6828 33.9899 34.4186 34.5787 34.7071 34.8009 35.3635 35.6699 35.9002 36.0258 36.1325 36.4842 36.9294 37.1632 37.5327 38.1207 38.3396 38.7283 39.7035 40.0156 40.5763 40.5841 41.0391 41.5035 41.9903 42.4759 42.7925 42.8338 43.5312 44.0864 44.5523 45.9677 48.4487 49.3355 49.4455 49.7383 50.6298 50.8940 50.9630 51.1954 51.4585 51.4961 51.6547 51.6811 51.7130 51.7444 51.8048 51.9685 51.9927 52.0651 52.1468 52.2054 52.2838 52.3087 52.5243 52.5550 52.6832 52.7142 52.9442 53.1286 53.3529 53.8440 54.2024 54.4834 54.6499 55.6443 55.8785 56.1898 57.2484 57.5080 57.7935 58.1900 58.2948 58.7838 60.3561 65.5205 68.7168 69.0037 69.8464 70.1840 70.6271 71.3151 71.6610 71.9118 72.2049 72.8124 73.6579 74.5776 75.8910 76.2472 76.8155 76.8926 77.4978 77.6111 77.8949 77.9900 78.2562 87.2065 90.9556 92.0316 92.3062 273.7952 689.9891 692.0823 695.3277 695.7227 696.4581 696.9604 697.4847 698.6995 699.0328 893.1648 894.3295 902.0667 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.713085 -0.421204 -0.417214 -0.385171 -0.749304 0.427951 0.424907 0.444728 0.438090 -0.916741 0.446679 -0.897884 0.438180 0.454424 0.430464 -0.894449 0.439394 -0.897243 0.437201 -0.902940 0.428994 -0.875293 0.427479 0.442827 -0.873040 0.441882 0.420144 -0.889298 0.444168 0.419185 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2869 9.4212 9.4172 9.3852 8.7493 0.5720 0.5751 0.5553 0.5619 8.9167 0.5533 8.8979 0.5618 0.5456 0.5695 8.8944 0.5606 8.8972 0.5628 8.9029 0.5710 8.8753 0.5725 0.5572 8.8730 0.5581 0.5799 8.8893 0.5558 0.5808 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7131 -0.4212 -0.4172 -0.3852 -0.7493 0.4280 0.4249 0.4447 0.4381 -0.9167 0.4467 -0.8979 0.4382 0.4544 0.4305 -0.8944 0.4394 -0.8972 0.4372 -0.9029 0.4290 -0.8753 0.4275 0.4428 -0.8730 0.4419 0.4201 -0.8893 0.4442 0.4192 3.6415 0.9775 0.9897 1.0219 1.8817 0.7933 0.8315 0.8308 0.8364 1.6560 0.8265 1.6361 0.8360 0.8137 0.8209 1.6733 0.8177 1.6372 0.8344 1.6318 0.8276 1.6607 0.8136 0.8270 1.6592 0.8305 0.8159 1.6370 0.8303 0.8222 3.6415 0.9775 0.9897 1.0219 1.8817 0.7933 0.8315 0.8308 0.8364 1.6560 0.8265 1.6361 0.8360 0.8137 0.8209 1.6733 0.8177 1.6372 0.8344 1.6318 0.8276 1.6607 0.8136 0.8270 1.6592 0.8305 0.8159 1.6370 0.8303 0.8222 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8869 0.8421 0.9872 0.8496 0.7836 0.1227 0.7452 0.1657 0.6602 0.1536 0.6829 0.6822 0.6809 0.1428 0.6833 0.7549 0.1523 0.7378 0.1308 0.6943 0.1399 0.7402 0.1604 0.7784 0.6969 0.1447 0.6875 0.7900 0.6716 0.7830 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013301368 -1009.959370450317 11.99889 -13.56517 -1.56627 15.92020 -16.18404 -0.26384 -3.43305 2.95400 -0.47905 1.65901 4.21687 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.233,-1.6111,.0578;-2.4677,-.9189,.1109;-.4642,-1.2272,1.185;-1.4826,-2.9748,.0824;-.4741,-1.2255,-1.1355;-.7979,-1.6997,-1.9035;2.1772,1.7834,1.4295;.1281,1.7171,.3137;2.7228,-.4415,-1.5062;-.0657,1.5161,-1.413;-.9804,1.8413,-1.5359;2.9085,1.3576,-1.5343;3.0679,1.5029,-.5782;-.1632,.5442,-1.41;2.0025,1.6562,-1.6768;.1342,1.665,1.2977;.0627,.7157,1.4601;3.0841,1.5099,1.2367;3.0696,.5454,1.3972;2.5236,-1.3831,-1.3197;1.5585,-1.4315,-1.3012;-2.6505,1.9699,1.4341;-2.812,1.0214,1.4452;-1.6797,2.0299,1.517;-2.8026,1.9652,-1.3393;-2.8277,2.1503,-.3781;-2.989,1.0225,-1.3727;2.7376,-1.2676,1.4017;2.7856,-1.4129,.4308;1.8109,-1.4239,1.602; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.0621262701 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 2.125e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec -1 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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