Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6644,-.2485,1.1289;-5.9398,-.5089,2.0101;-6.464,-.1737,.6043;1.4396,.8689,1.3157;2.39,-3.1063,-.2935;3.4222,-.8535,-1.2105;-3.4399,1.1283,.5337;-4.2562,.6299,.7614;.6744,1.3784,.9344;-.3697,.6331,.8886;-3.5165,1.994,.9412;.928,1.5817,.0114;2.2372,-2.1585,-.2855;1.3703,-2.004,-.6982;2.6846,-.171,1.6348;2.5483,-1.0127,1.1677;3.6518,.0372,-1.5162;4.2171,.406,-.8316;-1.2402,-.0685,.7501;-1.0558,-.5616,-.0825;-2.1427,.4169,.6837;-.1234,-1.0857,-1.4934;-.5584,-1.4606,-2.2637;.3268,-.2569,-1.7817;1.3163,1.173,-1.7594;1.2791,1.8367,-2.4531;2.2525,.8286,-1.728;2.9136,-.3772,2.5433; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 583.8548242108 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 2.182e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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 5 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6644,-.2485,1.1289;-5.9398,-.5089,2.0101;-6.464,-.1737,.6043;1.4396,.8689,1.3157;2.39,-3.1063,-.2935;3.4222,-.8535,-1.2105;-3.4399,1.1283,.5337;-4.2562,.6299,.7614;.6744,1.3784,.9344;-.3697,.6331,.8886;-3.5165,1.994,.9412;.928,1.5817,.0114;2.2372,-2.1585,-.2855;1.3703,-2.004,-.6982;2.6846,-.171,1.6348;2.5483,-1.0127,1.1677;3.6518,.0372,-1.5162;4.2171,.406,-.8316;-1.2402,-.0685,.7501;-1.0558,-.5616,-.0825;-2.1427,.4169,.6837;-.1234,-1.0857,-1.4934;-.5584,-1.4606,-2.2637;.3268,-.2569,-1.7817;1.3163,1.173,-1.7594;1.2791,1.8367,-2.4531;2.2525,.8286,-1.728;2.9136,-.3772,2.5433; -686.92779897 583.85482421 -1270.78262318 -2097.74297663 826.96035345 -1369.65742621 682.72962724 2.00614910 44.999937957374 44.999937957374 89.999875914747 -45.140632305072 -4.023895716777 -49.164528021849 0 1 2 3 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-19.8680 -19.8480 -19.7948 -19.7396 -19.4394 -17.2851 -16.7326 -16.6356 -16.1752 -15.9834 -15.7279 -15.4041 -15.0170 -14.7804 -14.2569 -13.9765 -13.9415 -13.9116 -13.7116 -13.6401 -13.5741 -13.4214 -0.9934 -0.0609 0.3293 0.6074 0.9772 1.2075 1.5197 2.4149 2.4828 3.3295 3.5899 4.0724 4.2945 4.8193 5.1777 5.6190 6.0670 6.4160 7.5853 17.0280 17.4664 18.2466 19.1710 19.6771 19.8878 20.1000 20.2330 20.2765 21.0197 21.1858 21.3133 21.8413 22.1464 22.3507 22.6795 22.7755 23.1577 23.3439 23.5159 23.7839 24.1499 24.8255 25.4009 25.6570 25.7288 26.3706 26.8917 27.4508 27.6926 28.0253 28.3315 28.3741 28.8468 29.0056 29.2456 29.7193 29.8843 30.3177 31.2969 31.4889 32.0838 33.1181 34.2195 34.6685 34.9701 42.5457 43.1961 43.4842 43.8224 44.3106 44.3661 44.4668 44.5884 44.6963 44.7645 44.7954 44.8461 45.0145 45.0280 45.0738 45.0937 45.1252 45.1802 45.2162 45.3032 45.4401 45.5727 46.0304 46.3588 46.8772 47.0904 47.7430 48.7588 48.9338 49.7476 49.8523 50.1845 50.3554 50.6961 50.9179 62.0614 62.7938 63.6395 64.7837 65.3000 65.6470 65.6829 66.4540 66.9584 68.5228 69.1495 69.4455 69.7990 70.2347 71.9738 72.1655 72.4144 74.6626 77.4182 682.8320 683.8208 685.3869 687.9977 689.0536 689.8550 691.3961 692.1197 694.8273 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 O H 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 H -0.831492 0.452407 0.453230 0.482800 0.453030 0.455087 -0.879185 0.483656 -0.891745 0.503513 0.448140 0.467847 -0.869242 0.459988 -0.869604 0.458564 -0.845847 0.448150 -0.896384 0.481507 0.504929 -0.879753 0.455012 0.469086 -0.894072 0.454286 0.477065 0.449029 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 O H 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 H 8.8315 0.5476 0.5468 0.5172 0.5470 0.5449 8.8792 0.5163 8.8917 0.4965 0.5519 0.5322 8.8692 0.5400 8.8696 0.5414 8.8458 0.5518 8.8964 0.5185 0.4951 8.8798 0.5450 0.5309 8.8941 0.5457 0.5229 0.5510 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8315 0.4524 0.4532 0.4828 0.4530 0.4551 -0.8792 0.4837 -0.8917 0.5035 0.4481 0.4678 -0.8692 0.4600 -0.8696 0.4586 -0.8458 0.4482 -0.8964 0.4815 0.5049 -0.8798 0.4550 0.4691 -0.8941 0.4543 0.4771 0.4490 1.7064 0.7778 0.7771 0.7935 0.7791 0.8044 1.6785 0.7886 1.6900 0.7555 0.7823 0.8009 1.6926 0.8034 1.6779 0.8047 1.7093 0.7848 1.6791 0.7911 0.7715 1.6972 0.7777 0.8004 1.6887 0.7784 0.7963 0.7825 1.7064 0.7778 0.7771 0.7935 0.7791 0.8044 1.6785 0.7886 1.6900 0.7555 0.7823 0.8009 1.6926 0.8034 1.6779 0.8047 1.7093 0.7848 1.6791 0.7911 0.7715 1.6972 0.7777 0.8004 1.6887 0.7784 0.7963 0.7825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7771 0.7764 0.1422 0.6214 0.1705 0.7772 0.7140 0.6438 0.7802 0.2249 0.3289 0.6795 0.4256 0.1187 0.6944 0.1058 0.1067 0.6935 0.7803 0.7784 0.1867 0.6494 0.5424 0.1384 0.7752 0.6445 0.1506 0.7752 0.6067 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009823925 -686.862572203309 -1.17387 -0.51296 -1.68683 -0.89957 0.19727 -0.70230 -0.21688 0.32174 0.10486 1.83020 4.65199 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6646,-.247,1.1294;-5.9396,-.5089,2.0104;-6.4641,-.1732,.604;1.4399,.8694,1.3163;2.3898,-3.1076,-.2939;3.4205,-.8511,-1.2114;-3.4405,1.1275,.534;-4.2565,.6289,.7625;.6751,1.3799,.9353;-.3707,.6354,.8871;-3.5165,1.9932,.9416;.9295,1.5856,.0132;2.2384,-2.1596,-.286;1.3718,-2.0038,-.6995;2.684,-.1721,1.634;2.5446,-1.0139,1.168;3.6531,.0393,-1.5156;4.2143,.4075,-.8279;-1.2394,-.0681,.7499;-1.0553,-.5616,-.0823;-2.1432,.4149,.6838;-.1222,-1.0849,-1.4928;-.5587,-1.461,-2.2617;.3269,-.2568,-1.7834;1.3177,1.1721,-1.7596;1.2793,1.8341,-2.455;2.2534,.8254,-1.7307;2.9137,-.3782,2.5426; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 583.8400799974 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 2.186e-02 Time for diagonalization 0.006 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 0.018 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 5 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6646,-.247,1.1294;-5.9396,-.5089,2.0104;-6.4641,-.1732,.604;1.4399,.8694,1.3163;2.3898,-3.1076,-.2939;3.4205,-.8511,-1.2114;-3.4405,1.1275,.534;-4.2565,.6289,.7625;.6751,1.3799,.9353;-.3707,.6354,.8871;-3.5165,1.9932,.9416;.9295,1.5856,.0132;2.2384,-2.1596,-.286;1.3718,-2.0038,-.6995;2.684,-.1721,1.634;2.5446,-1.0139,1.168;3.6531,.0393,-1.5156;4.2143,.4075,-.8279;-1.2394,-.0681,.7499;-1.0553,-.5616,-.0823;-2.1432,.4149,.6838;-.1222,-1.0849,-1.4928;-.5587,-1.461,-2.2617;.3269,-.2568,-1.7834;1.3177,1.1721,-1.7596;1.2793,1.8341,-2.455;2.2534,.8254,-1.7307;2.9137,-.3782,2.5426; -686.92779510 583.84008000 -1270.76787510 -2097.71347129 826.94559619 -1369.65669499 682.72889989 2.00615016 44.999939415369 44.999939415369 89.999878830738 -45.140537129107 -4.023889330511 -49.164426459618 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 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 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63.6374 64.7750 65.2877 65.6457 65.6700 66.4543 66.9497 68.5394 69.1340 69.4457 69.8076 70.2274 71.9998 72.1548 72.4437 74.6396 77.3957 682.8341 683.8160 685.3833 688.0009 689.0539 689.8604 691.4098 692.1124 694.8200 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 O H 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 H -0.831586 0.452491 0.453344 0.482774 0.453080 0.455055 -0.879299 0.483699 -0.891654 0.503530 0.448124 0.467874 -0.869204 0.459902 -0.869596 0.458562 -0.845761 0.448290 -0.896170 0.481563 0.504882 -0.879693 0.454913 0.469051 -0.894286 0.454071 0.477010 0.449031 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 O H 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 H 8.8316 0.5475 0.5467 0.5172 0.5469 0.5449 8.8793 0.5163 8.8917 0.4965 0.5519 0.5321 8.8692 0.5401 8.8696 0.5414 8.8458 0.5517 8.8962 0.5184 0.4951 8.8797 0.5451 0.5309 8.8943 0.5459 0.5230 0.5510 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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0.6436 0.7802 0.2250 0.3285 0.6800 0.4260 0.1180 0.6944 0.1059 0.1068 0.6935 0.7803 0.7782 0.1870 0.6493 0.5425 0.1384 0.7753 0.6444 0.1509 0.7754 0.6063 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009823723 -686.862570730581 -1.18753 -0.51244 -1.69997 -0.90537 0.19634 -0.70903 -0.21958 0.32448 0.10489 1.84490 4.68935 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6646,-.2462,1.1299;-5.9397,-.5087,2.0109;-6.4641,-.1722,.6041;1.4407,.8715,1.3163;2.3904,-3.1079,-.2951;3.4206,-.8504,-1.212;-3.4413,1.1265,.5341;-4.257,.6274,.7631;.6752,1.3815,.936;-.3697,.6339,.8887;-3.5175,1.9923,.9416;.9292,1.5882,.0141;2.2386,-2.1599,-.2873;1.3717,-2.0044,-.7002;2.6826,-.1731,1.6335;2.5435,-1.0147,1.1672;3.6531,.0404,-1.5149;4.2116,.4087,-.8252;-1.2389,-.0676,.7497;-1.0553,-.5603,-.0831;-2.1421,.4163,.6841;-.1219,-1.0854,-1.4925;-.5592,-1.4618,-2.2609;.3271,-.2578,-1.7838;1.3181,1.1701,-1.7621;1.281,1.8311,-2.4586;2.2551,.827,-1.7269;2.9135,-.3795,2.5418; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 583.8270304396 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 2.187e-02 Time for diagonalization 0.006 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 0.020 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 5 143.9946 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62.7981 63.6396 64.7750 65.2818 65.6449 65.6623 66.4575 66.9428 68.5360 69.1266 69.4419 69.8147 70.2269 72.0222 72.1406 72.4880 74.6298 77.3828 682.8353 683.8136 685.3797 688.0054 689.0573 689.8635 691.4264 692.1048 694.8094 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 O H 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 H -0.831607 0.452563 0.453416 0.482805 0.453061 0.455144 -0.879388 0.483759 -0.891417 0.503563 0.448059 0.467602 -0.869249 0.459966 -0.869774 0.458578 -0.845555 0.448237 -0.896027 0.481655 0.504908 -0.879785 0.454896 0.469208 -0.894423 0.453939 0.476817 0.449049 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 O H 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 H 8.8316 0.5474 0.5466 0.5172 0.5469 0.5449 8.8794 0.5162 8.8914 0.4964 0.5519 0.5324 8.8692 0.5400 8.8698 0.5414 8.8456 0.5518 8.8960 0.5183 0.4951 8.8798 0.5451 0.5308 8.8944 0.5461 0.5232 0.5510 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8316 0.4526 0.4534 0.4828 0.4531 0.4551 -0.8794 0.4838 -0.8914 0.5036 0.4481 0.4676 -0.8692 0.4600 -0.8698 0.4586 -0.8456 0.4482 -0.8960 0.4817 0.5049 -0.8798 0.4549 0.4692 -0.8944 0.4539 0.4768 0.4490 1.7064 0.7777 0.7769 0.7934 0.7791 0.8044 1.6784 0.7885 1.6904 0.7556 0.7824 0.8010 1.6927 0.8034 1.6776 0.8047 1.7099 0.7848 1.6796 0.7910 0.7717 1.6972 0.7778 0.8004 1.6876 0.7787 0.7965 0.7825 1.7064 0.7777 0.7769 0.7934 0.7791 0.8044 1.6784 0.7885 1.6904 0.7556 0.7824 0.8010 1.6927 0.8034 1.6776 0.8047 1.7099 0.7848 1.6796 0.7910 0.7717 1.6972 0.7778 0.8004 1.6876 0.7787 0.7965 0.7825 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7769 0.7762 0.1426 0.6216 0.1702 0.7772 0.7139 0.6434 0.7802 0.2251 0.3281 0.6807 0.4265 0.1175 0.6943 0.1061 0.1069 0.6934 0.7803 0.7782 0.1875 0.6491 0.5424 0.1386 0.7753 0.6442 0.1511 0.7755 0.6061 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009823493 -686.862574098226 -1.18566 -0.51472 -1.70037 -0.90339 0.19417 -0.70922 -0.21392 0.32515 0.11123 1.84571 4.69141 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6647,-.2465,1.1304;-5.9401,-.5083,2.0114;-6.4639,-.1713,.6047;1.4398,.8715,1.3167;2.3912,-3.1071,-.297;3.4233,-.8512,-1.2111;-3.4415,1.1254,.5347;-4.258,.6271,.7629;.6753,1.3832,.9369;-.3704,.6354,.8887;-3.5178,1.9916,.9413;.9293,1.5896,.0153;2.2379,-2.1594,-.2886;1.3706,-2.005,-.7011;2.6817,-.1736,1.633;2.5448,-1.0151,1.1656;3.6528,.041,-1.5122;4.2093,.4102,-.8211;-1.2382,-.0666,.7501;-1.0539,-.5594,-.0826;-2.1418,.4163,.6845;-.1227,-1.0859,-1.4924;-.5593,-1.4614,-2.2616;.3287,-.2588,-1.7825;1.3184,1.1699,-1.7635;1.2815,1.8291,-2.4616;2.255,.8252,-1.7292;2.9135,-.3807,2.5408; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 583.8339680503 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 2.186e-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 0.023 sec Total time needed 0.033 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 5 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6647,-.2465,1.1304;-5.9401,-.5083,2.0114;-6.4639,-.1713,.6047;1.4398,.8715,1.3167;2.3912,-3.1071,-.297;3.4233,-.8512,-1.2111;-3.4415,1.1254,.5347;-4.258,.6271,.7629;.6753,1.3832,.9369;-.3704,.6354,.8887;-3.5178,1.9916,.9413;.9293,1.5896,.0153;2.2379,-2.1594,-.2886;1.3706,-2.005,-.7011;2.6817,-.1736,1.633;2.5448,-1.0151,1.1656;3.6528,.041,-1.5122;4.2093,.4102,-.8211;-1.2382,-.0666,.7501;-1.0539,-.5594,-.0826;-2.1418,.4163,.6845;-.1227,-1.0859,-1.4924;-.5593,-1.4614,-2.2616;.3287,-.2588,-1.7825;1.3184,1.1699,-1.7635;1.2815,1.8291,-2.4616;2.255,.8252,-1.7292;2.9135,-.3807,2.5408; -686.92779192 583.83396805 -1270.76175997 -2097.70088014 826.93912016 -1369.65638383 682.72859190 2.00615061 44.999938736888 44.999938736888 89.999877473776 -45.140542349168 -4.023888570260 -49.164430919428 0 1 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62.7868 63.6461 64.7849 65.2800 65.6466 65.6658 66.4721 66.9478 68.5375 69.1326 69.4467 69.8096 70.2338 72.0305 72.1491 72.4884 74.6342 77.3862 682.8354 683.8153 685.3795 688.0040 689.0603 689.8680 691.4314 692.1054 694.8096 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 O H 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 H -0.831562 0.452609 0.453410 0.482796 0.452997 0.455184 -0.879486 0.483794 -0.891257 0.503498 0.448034 0.467490 -0.869315 0.460008 -0.869866 0.458602 -0.845604 0.448269 -0.895937 0.481788 0.505005 -0.879890 0.454963 0.469139 -0.894422 0.453853 0.476865 0.449033 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 O H 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 H 8.8316 0.5474 0.5466 0.5172 0.5470 0.5448 8.8795 0.5162 8.8913 0.4965 0.5520 0.5325 8.8693 0.5400 8.8699 0.5414 8.8456 0.5517 8.8959 0.5182 0.4950 8.8799 0.5450 0.5309 8.8944 0.5461 0.5231 0.5510 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 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0.7140 0.6432 0.7802 0.2251 0.3277 0.6813 0.4270 0.1170 0.6942 0.1061 0.1070 0.6933 0.7803 0.7781 0.1873 0.6488 0.5423 0.1388 0.7752 0.6438 0.1515 0.7756 0.6061 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009823679 -686.862578571765 -1.18082 -0.51794 -1.69876 -0.90623 0.19384 -0.71239 -0.21892 0.32652 0.10760 1.84523 4.69019 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-5.6647,-.2465,1.1304;-5.9401,-.5083,2.0114;-6.4639,-.1713,.6047;1.4398,.8715,1.3167;2.3912,-3.1071,-.297;3.4233,-.8512,-1.2111;-3.4415,1.1254,.5347;-4.258,.6271,.7629;.6753,1.3832,.9369;-.3704,.6354,.8887;-3.5178,1.9916,.9413;.9293,1.5896,.0153;2.2379,-2.1594,-.2886;1.3706,-2.005,-.7011;2.6817,-.1736,1.633;2.5448,-1.0151,1.1656;3.6528,.041,-1.5122;4.2093,.4102,-.8211;-1.2382,-.0666,.7501;-1.0539,-.5594,-.0826;-2.1418,.4163,.6845;-.1227,-1.0859,-1.4924;-.5593,-1.4614,-2.2616;.3287,-.2588,-1.7825;1.3184,1.1699,-1.7635;1.2815,1.8291,-2.4616;2.255,.8252,-1.7292;2.9135,-.3807,2.5408; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 583.8339680503 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 2.186e-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 0.017 sec Total time needed 0.026 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 5 143.9946 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