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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8422,.387,.3847;2.0123,-.0529,.9722;-.2149,.303,1.3105;.9557,1.689,-.0841;.5514,-.5031,-.7951;.6009,-1.4981,-.5947;-.2978,-.2546,-1.3791;.2053,2.8428,-3.1539;-2.1627,.62,.7384;.0986,-1.9922,2.7597;-1.4229,.1983,-2.0985;-2.1205,.3426,-1.4242;.7021,-2.9663,-.1312;1.5196,-3.3814,-.4153;-1.1725,1.0965,-2.4033;.75,-2.9136,.8509;-2.8992,.775,.1355;-3.0727,1.7171,.1863;-.418,2.7162,-2.4367;.1209,2.6295,-1.641;.9249,-2.4152,2.5101;1.537,-1.6783,2.4011; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.7375869455 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 1.997e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8422,.387,.3847;2.0123,-.0529,.9722;-.2149,.303,1.3105;.9557,1.689,-.0841;.5514,-.5031,-.7951;.6009,-1.4981,-.5947;-.2978,-.2546,-1.3791;.2053,2.8428,-3.1539;-2.1627,.62,.7384;.0986,-1.9922,2.7597;-1.4229,.1983,-2.0985;-2.1205,.3426,-1.4242;.7021,-2.9663,-.1312;1.5196,-3.3814,-.4153;-1.1725,1.0965,-2.4033;.75,-2.9136,.8509;-2.8992,.775,.1355;-3.0727,1.7171,.1863;-.418,2.7162,-2.4367;.1209,2.6295,-1.641;.9249,-2.4152,2.5101;1.537,-1.6783,2.4011; -781.68937262 678.73758695 -1460.42695957 -2436.14132097 975.71436140 -1558.69125128 777.00187865 2.00603280 45.999999332658 45.999999332658 91.999998665316 -49.227463508471 -4.184076954799 -53.411540463270 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8458 -681.7916 -681.6550 -531.2520 -531.0150 -530.9332 -530.8805 -530.8540 -530.6050 -192.3928 -35.7815 -34.5188 -34.4409 -31.6387 -31.1595 -30.9889 -30.8795 -30.6914 -30.3005 -17.7937 -17.6899 -16.8542 -16.8387 -16.7648 -16.6891 -16.4079 -16.0217 -15.3909 -15.1394 -13.7508 -13.4745 -13.1738 -12.9188 -12.8256 -12.6990 -12.5608 -12.3939 -12.1374 -11.9033 -11.6393 -11.3492 -10.8721 -10.7010 -10.6203 -10.5749 -10.2868 2.5847 2.9739 3.5428 3.9681 5.3369 5.4957 5.9253 6.0323 7.0819 7.7980 8.0829 8.4158 8.5276 8.8668 9.9982 10.4541 11.4622 12.9337 14.0785 14.9338 21.3996 22.2218 22.2627 23.0687 23.3314 23.5324 24.2382 24.9766 25.0491 25.4492 26.0183 26.1422 26.3982 26.6234 27.0730 27.5596 27.8969 28.6853 29.4983 29.8553 29.9567 30.4929 30.8277 30.9952 31.2195 31.4557 31.7866 32.2216 32.6639 33.4336 33.5709 33.6861 34.0253 34.3061 34.5681 34.8895 35.7727 36.1336 36.3016 36.7362 37.2388 37.7515 38.9876 40.2098 40.5709 41.0324 41.9743 44.9510 45.8571 46.1839 46.7797 47.2374 47.5339 47.7029 47.7119 47.7665 47.8303 47.9699 48.0429 48.1362 48.3666 48.3907 48.5313 48.7091 48.8072 48.8979 49.4314 49.6231 49.8183 51.6356 52.1967 52.6747 52.8302 53.4795 53.8063 55.4532 57.1551 60.0867 64.9242 65.6398 66.0073 66.9395 67.5503 67.9561 68.5689 69.4351 70.0126 72.2297 72.5380 72.9792 73.9177 74.1936 76.3178 80.0679 82.8108 88.4290 88.8868 89.2514 270.3346 687.3146 688.4220 690.0419 692.7520 694.8620 698.4460 890.3531 891.5960 899.6386 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729417 -0.376609 -0.407808 -0.379935 -0.812777 0.512780 0.511471 0.431597 0.453591 0.441293 -0.892098 0.462288 -0.860591 0.435598 0.457487 0.464677 -0.839522 0.430615 -0.845794 0.456588 -0.829986 0.457719 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2706 9.3766 9.4078 9.3799 8.8128 0.4872 0.4885 0.5684 0.5464 0.5587 8.8921 0.5377 8.8606 0.5644 0.5425 0.5353 8.8395 0.5694 8.8458 0.5434 8.8300 0.5423 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7294 -0.3766 -0.4078 -0.3799 -0.8128 0.5128 0.5115 0.4316 0.4536 0.4413 -0.8921 0.4623 -0.8606 0.4356 0.4575 0.4647 -0.8395 0.4306 -0.8458 0.4566 -0.8300 0.4577 3.6227 1.0328 1.0001 1.0350 1.8148 0.7609 0.7573 0.7951 0.8001 0.7907 1.6903 0.8082 1.6968 0.7917 0.8140 0.8071 1.6944 0.7957 1.6885 0.7982 1.7230 0.7897 3.6227 1.0328 1.0001 1.0350 1.8148 0.7609 0.7573 0.7951 0.8001 0.7907 1.6903 0.8082 1.6968 0.7917 0.8140 0.8071 1.6944 0.7957 1.6885 0.7982 1.7230 0.7897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9547 0.8871 0.9320 0.7441 0.5417 0.4710 0.2127 0.2801 0.7961 0.7324 0.7830 0.6722 0.6725 0.1357 0.7906 0.6527 0.1401 0.1532 0.7964 0.7278 0.7453 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008293013 -781.620670404902 -7.70031 7.79856 0.09825 -4.59054 4.77332 0.18278 -6.04920 5.79395 -0.25525 0.32896 0.83615 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8427,.3875,.3844;2.0139,-.051,.9707;-.2139,.3022,1.3111;.9549,1.6898,-.084;.5512,-.5027,-.7953;.6003,-1.4977,-.5948;-.299,-.2544,-1.3773;.2078,2.8426,-3.1546;-2.162,.6177,.7365;.0995,-1.9923,2.7595;-1.4219,.1988,-2.0997;-2.1189,.3401,-1.4241;.7002,-2.9658,-.1311;1.5165,-3.3831,-.4152;-1.1715,1.0981,-2.4012;.7483,-2.9124,.8511;-2.8997,.7734,.1348;-3.0745,1.7152,.1885;-.4175,2.7186,-2.438;.12,2.6293,-1.641;.9258,-2.4148,2.5104;1.5372,-1.6777,2.4018; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.6598202014 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 1.995e-02 Time for diagonalization 0.009 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 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8427,.3875,.3844;2.0139,-.051,.9707;-.2139,.3022,1.3111;.9549,1.6898,-.084;.5512,-.5027,-.7953;.6003,-1.4977,-.5948;-.299,-.2544,-1.3773;.2078,2.8426,-3.1546;-2.162,.6177,.7365;.0995,-1.9923,2.7595;-1.4219,.1988,-2.0997;-2.1189,.3401,-1.4241;.7002,-2.9658,-.1311;1.5165,-3.3831,-.4152;-1.1715,1.0981,-2.4012;.7483,-2.9124,.8511;-2.8997,.7734,.1348;-3.0745,1.7152,.1885;-.4175,2.7186,-2.438;.12,2.6293,-1.641;.9258,-2.4148,2.5104;1.5372,-1.6777,2.4018; -781.68932780 678.65982020 -1460.34914800 -2435.97784970 975.62870171 -1558.68951561 777.00018781 2.00603493 45.999998580081 45.999998580081 91.999997160162 -49.227212939500 -4.184028156784 -53.411241096285 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.6417 -11.3525 -10.8759 -10.7021 -10.6206 -10.5779 -10.2918 2.5807 2.9715 3.5379 3.9669 5.3330 5.4911 5.9225 6.0279 7.0795 7.7962 8.0802 8.4136 8.5259 8.8636 9.9977 10.4523 11.4583 12.9336 14.0750 14.9299 21.3998 22.2210 22.2594 23.0678 23.3322 23.5279 24.2363 24.9781 25.0505 25.4483 26.0139 26.1374 26.3979 26.6183 27.0701 27.5563 27.8925 28.6840 29.4904 29.8557 29.9567 30.4890 30.8206 30.9990 31.2136 31.4571 31.7882 32.2179 32.6557 33.4316 33.5698 33.6813 34.0236 34.3067 34.5692 34.8864 35.7702 36.1306 36.3029 36.7327 37.2371 37.7469 38.9897 40.2082 40.5679 41.0315 41.9673 44.9452 45.8477 46.1808 46.7776 47.2334 47.5311 47.7011 47.7153 47.7661 47.8272 47.9660 48.0426 48.1309 48.3622 48.3860 48.5294 48.7025 48.8019 48.8927 49.4329 49.6232 49.8193 51.6363 52.1991 52.6723 52.8303 53.4816 53.8101 55.4498 57.1526 60.0816 64.9263 65.6332 66.0004 66.9299 67.5481 67.9550 68.5696 69.4255 70.0098 72.2392 72.5378 72.9578 73.9162 74.1808 76.3147 80.0700 82.8082 88.4252 88.8881 89.2378 270.3239 687.3100 688.4213 690.0426 692.7564 694.8725 698.4541 890.3437 891.5953 899.6359 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729554 -0.376541 -0.408043 -0.379954 -0.812703 0.512782 0.511284 0.431623 0.453499 0.441264 -0.891953 0.462250 -0.860668 0.435698 0.457406 0.464663 -0.839572 0.430721 -0.845674 0.456518 -0.829873 0.457721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2704 9.3765 9.4080 9.3800 8.8127 0.4872 0.4887 0.5684 0.5465 0.5587 8.8920 0.5377 8.8607 0.5643 0.5426 0.5353 8.8396 0.5693 8.8457 0.5435 8.8299 0.5423 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7296 -0.3765 -0.4080 -0.3800 -0.8127 0.5128 0.5113 0.4316 0.4535 0.4413 -0.8920 0.4623 -0.8607 0.4357 0.4574 0.4647 -0.8396 0.4307 -0.8457 0.4565 -0.8299 0.4577 3.6225 1.0329 0.9998 1.0350 1.8148 0.7609 0.7574 0.7951 0.8002 0.7907 1.6905 0.8082 1.6967 0.7917 0.8141 0.8071 1.6943 0.7956 1.6887 0.7983 1.7231 0.7896 3.6225 1.0329 0.9998 1.0350 1.8148 0.7609 0.7574 0.7951 0.8002 0.7907 1.6905 0.8082 1.6967 0.7917 0.8141 0.8071 1.6943 0.7956 1.6887 0.7983 1.7231 0.7896 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9550 0.8867 0.9318 0.7442 0.5417 0.4709 0.2127 0.2804 0.7961 0.7325 0.7830 0.6722 0.6724 0.1357 0.7905 0.6527 0.1404 0.1532 0.7963 0.7277 0.7454 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008292771 -781.620651265384 -7.70674 7.80292 0.09619 -4.60037 4.77531 0.17494 -6.04138 5.79359 -0.24779 0.31821 0.80881 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4976,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1352;-3.0764,1.712,.1899;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.6835742318 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 1.996e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4976,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1352;-3.0764,1.712,.1899;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; -781.68933739 678.68357423 -1460.37291162 -2436.03023527 975.65732365 -1558.68830485 776.99896746 2.00603652 45.999998742711 45.999998742711 91.999997485421 -49.227111952862 -4.184026701773 -53.411138654636 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8471 -681.7942 -681.6558 -531.2556 -531.0170 -530.9363 -530.8780 -530.8556 -530.6060 -192.3970 -35.7815 -34.5195 -34.4417 -31.6425 -31.1636 -30.9859 -30.8740 -30.6948 -30.3001 -17.7961 -17.6915 -16.8494 -16.8415 -16.7639 -16.6943 -16.4059 -16.0216 -15.3922 -15.1390 -13.7515 -13.4751 -13.1735 -12.9192 -12.8273 -12.6995 -12.5611 -12.3957 -12.1391 -11.9038 -11.6411 -11.3513 -10.8749 -10.7009 -10.6189 -10.5770 -10.2882 2.5827 2.9731 3.5378 3.9674 5.3340 5.4927 5.9226 6.0300 7.0803 7.7974 8.0813 8.4156 8.5263 8.8630 9.9986 10.4526 11.4578 12.9327 14.0746 14.9287 21.4010 22.2225 22.2621 23.0702 23.3303 23.5308 24.2380 24.9767 25.0498 25.4483 26.0142 26.1384 26.3995 26.6199 27.0705 27.5579 27.8930 28.6833 29.4942 29.8552 29.9562 30.4929 30.8198 30.9998 31.2174 31.4585 31.7915 32.2179 32.6577 33.4325 33.5727 33.6847 34.0233 34.3056 34.5672 34.8864 35.7750 36.1322 36.3010 36.7343 37.2385 37.7442 38.9837 40.2039 40.5674 41.0346 41.9727 44.9491 45.8407 46.1820 46.7771 47.2343 47.5330 47.7022 47.7167 47.7674 47.8291 47.9687 48.0415 48.1309 48.3659 48.3859 48.5298 48.7079 48.7993 48.8914 49.4329 49.6230 49.8214 51.6364 52.1999 52.6722 52.8304 53.4839 53.8094 55.4498 57.1551 60.0795 64.9275 65.6396 65.9939 66.9328 67.5456 67.9630 68.5686 69.4260 70.0086 72.2399 72.5332 72.9551 73.9213 74.1839 76.3174 80.0748 82.8088 88.4233 88.8884 89.2340 270.3231 687.3111 688.4220 690.0441 692.7575 694.8702 698.4514 890.3400 891.5968 899.6364 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729694 -0.376467 -0.408146 -0.380003 -0.812723 0.512814 0.511342 0.431547 0.453556 0.441281 -0.892049 0.462278 -0.860715 0.435689 0.457385 0.464704 -0.839589 0.430654 -0.845598 0.456496 -0.829870 0.457719 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2703 9.3765 9.4081 9.3800 8.8127 0.4872 0.4887 0.5685 0.5464 0.5587 8.8920 0.5377 8.8607 0.5643 0.5426 0.5353 8.8396 0.5693 8.8456 0.5435 8.8299 0.5423 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7297 -0.3765 -0.4081 -0.3800 -0.8127 0.5128 0.5113 0.4315 0.4536 0.4413 -0.8920 0.4623 -0.8607 0.4357 0.4574 0.4647 -0.8396 0.4307 -0.8456 0.4565 -0.8299 0.4577 3.6223 1.0330 0.9997 1.0349 1.8148 0.7608 0.7574 0.7951 0.8002 0.7907 1.6903 0.8082 1.6966 0.7917 0.8141 0.8070 1.6943 0.7957 1.6887 0.7983 1.7231 0.7896 3.6223 1.0330 0.9997 1.0349 1.8148 0.7608 0.7574 0.7951 0.8002 0.7907 1.6903 0.8082 1.6966 0.7917 0.8141 0.8070 1.6943 0.7957 1.6887 0.7983 1.7231 0.7896 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9551 0.8865 0.9318 0.7441 0.5417 0.4710 0.2127 0.2802 0.7961 0.7323 0.7830 0.6721 0.6724 0.1357 0.7905 0.6526 0.1403 0.1532 0.7964 0.7278 0.7455 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008292467 -781.620653486250 -7.70806 7.80382 0.09575 -4.60156 4.77663 0.17507 -6.04155 5.79294 -0.24861 0.31878 0.81029 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4976,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1352;-3.0764,1.712,.1899;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.6835742318 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 1.996e-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 0.029 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4976,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1352;-3.0764,1.712,.1899;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; -781.68933437 678.68357423 -1460.37290861 -2436.02992569 975.65701708 -1558.68809357 776.99875919 2.00603679 45.999998742675 45.999998742675 91.999997485350 -49.227106170134 -4.184026395499 -53.411132565633 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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