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:.5896,.5724,.3868;.9774,-.156,1.5068;-.6536,1.1887,.6435;1.5197,1.5149,.0259;.4297,-.4047,-.7533;-.1073,-1.2863,-.5231;.1272,-.0038,-1.6352;.5133,3.2999,-1.5348;-1.8358,-1.1628,2.6318;2.163,-3.3157,.9571;-.3868,.7288,-2.9034;-1.2734,.4864,-3.1791;-.7836,-2.4439,-.0739;-1.4387,-2.1055,.5737;-.4285,1.6747,-2.6333;-.0928,-2.8915,.4586;-2.265,-1.0478,1.781;-1.9869,-.1713,1.4899;-.4139,3.1826,-1.7618;-.8223,2.9578,-.92;1.3959,-3.0658,1.4755;1.519,-2.1302,1.6725; 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 680.5918794023 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 1.968e-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 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.5896,.5724,.3868;.9774,-.156,1.5068;-.6536,1.1887,.6435;1.5197,1.5149,.0259;.4297,-.4047,-.7533;-.1073,-1.2863,-.5231;.1272,-.0038,-1.6352;.5133,3.2999,-1.5348;-1.8358,-1.1628,2.6318;2.163,-3.3157,.9571;-.3868,.7288,-2.9034;-1.2734,.4864,-3.1791;-.7836,-2.4439,-.0739;-1.4387,-2.1055,.5737;-.4285,1.6747,-2.6333;-.0928,-2.8915,.4586;-2.265,-1.0478,1.781;-1.9869,-.1713,1.4899;-.4139,3.1826,-1.7618;-.8223,2.9578,-.92;1.3959,-3.0658,1.4755;1.519,-2.1302,1.6725; -781.68796494 680.59187940 -1462.27984435 -2439.68686694 977.40702260 -1558.68867583 777.00071089 2.00603250 45.999948060891 45.999948060891 91.999896121781 -49.226128121047 -4.183497343951 -53.409625464998 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 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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 0.0000 -681.9489 -681.8657 -681.5812 -531.3482 -531.0803 -530.9698 -530.8928 -530.8918 -530.7176 -192.4286 -35.8285 -34.5743 -34.4597 -31.7255 -31.2212 -31.0219 -30.9006 -30.7461 -30.3896 -17.8649 -17.7316 -16.8751 -16.8481 -16.7256 -16.7239 -16.5027 -16.0815 -15.4326 -15.1792 -13.7651 -13.5270 -13.1941 -13.0556 -12.8649 -12.7490 -12.5947 -12.4839 -12.1476 -11.9422 -11.6749 -11.4846 -10.8772 -10.7665 -10.6215 -10.6120 -10.3674 2.5180 2.9379 3.5163 3.9094 5.2562 5.5188 5.6902 6.1086 6.8779 7.5199 8.0105 8.3343 8.4084 8.8761 9.8313 10.5155 11.2973 12.9973 14.1044 14.9466 21.1228 22.2252 22.3650 22.8498 22.9774 23.8465 24.2677 24.7960 24.9579 25.3449 26.0631 26.1877 26.2927 26.7159 27.3925 27.4980 28.0914 28.5045 29.4146 29.8358 30.0184 30.1258 30.4144 30.8381 31.1040 31.5733 31.8561 32.2008 32.6211 33.1920 33.5205 33.6847 34.1184 34.5047 34.6575 35.0181 35.5777 36.0828 36.4042 36.5237 37.1985 37.6917 38.8507 39.6808 40.3873 40.8196 41.8137 44.8769 45.7495 46.0055 46.7025 47.1431 47.3361 47.6410 47.6877 47.7675 47.8011 47.9052 47.9498 48.0537 48.2374 48.3558 48.4345 48.6928 48.7472 48.8818 49.0888 49.4573 49.7034 51.6903 52.0805 52.3132 52.7048 53.4326 53.7046 56.8444 57.2796 59.8886 64.7146 65.4335 65.5963 66.8758 67.8842 68.3390 68.5122 69.2704 69.7932 72.1506 72.4288 72.6583 73.8000 73.8489 76.1100 79.8528 82.8790 88.4101 88.8547 89.2887 270.1403 687.1833 688.1094 689.8670 692.5304 694.6116 698.4440 890.3299 891.9790 899.9204 -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 0.723646 -0.389159 -0.413527 -0.363466 -0.812599 0.505383 0.513197 0.448922 0.432969 0.431594 -0.861037 0.433525 -0.890443 0.461344 0.464651 0.459024 -0.836325 0.456146 -0.827520 0.451295 -0.840917 0.453297 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 4.2764 9.3892 9.4135 9.3635 8.8126 0.4946 0.4868 0.5511 0.5670 0.5684 8.8610 0.5665 8.8904 0.5387 0.5353 0.5410 8.8363 0.5439 8.8275 0.5487 8.8409 0.5467 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 0.7236 -0.3892 -0.4135 -0.3635 -0.8126 0.5054 0.5132 0.4489 0.4330 0.4316 -0.8610 0.4335 -0.8904 0.4613 0.4647 0.4590 -0.8363 0.4561 -0.8275 0.4513 -0.8409 0.4533 3.6343 1.0215 0.9933 1.0493 1.8154 0.7636 0.7614 0.7865 0.7943 0.7949 1.6933 0.7937 1.6927 0.8097 0.8063 0.8118 1.7039 0.7962 1.7266 0.7907 1.6924 0.7991 3.6343 1.0215 0.9933 1.0493 1.8154 0.7636 0.7614 0.7865 0.7943 0.7949 1.6933 0.7937 1.6927 0.8097 0.8063 0.8118 1.7039 0.7962 1.7266 0.7907 1.6924 0.7991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9211 0.8649 0.9994 0.7373 0.4760 0.5440 0.2821 0.2103 0.7731 0.7940 0.7961 0.7919 0.6529 0.6720 0.6756 0.1367 0.1524 0.1352 0.7340 0.7600 0.7362 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008404640 -781.619878946792 -5.85688 5.64160 -0.21528 -7.24771 7.07478 -0.17293 -5.13517 5.02089 -0.11428 0.29884 0.75960 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:.5888,.5727,.3863;.9751,-.1556,1.5063;-.655,1.1887,.6419;1.5189,1.5151,.0253;.4299,-.4045,-.7535;-.1105,-1.2837,-.5237;.1295,-.0032,-1.636;.5141,3.3022,-1.5356;-1.8332,-1.1641,2.6324;2.1629,-3.3174,.9571;-.386,.7293,-2.9029;-1.2705,.4843,-3.1831;-.7831,-2.444,-.0738;-1.4397,-2.1064,.5726;-.4318,1.6742,-2.6309;-.0942,-2.8925,.4605;-2.2625,-1.0481,1.7815;-1.9862,-.1706,1.4921;-.4135,3.1838,-1.7617;-.8218,2.9577,-.9195;1.3951,-3.0661,1.4746;1.52,-2.1308,1.6752; 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 680.6539247522 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 1.967e-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 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.5888,.5727,.3863;.9751,-.1556,1.5063;-.655,1.1887,.6419;1.5189,1.5151,.0253;.4299,-.4045,-.7535;-.1105,-1.2837,-.5237;.1295,-.0032,-1.636;.5141,3.3022,-1.5356;-1.8332,-1.1641,2.6324;2.1629,-3.3174,.9571;-.386,.7293,-2.9029;-1.2705,.4843,-3.1831;-.7831,-2.444,-.0738;-1.4397,-2.1064,.5726;-.4318,1.6742,-2.6309;-.0942,-2.8925,.4605;-2.2625,-1.0481,1.7815;-1.9862,-.1706,1.4921;-.4135,3.1838,-1.7617;-.8218,2.9577,-.9195;1.3951,-3.0661,1.4746;1.52,-2.1308,1.6752; -781.68798829 680.65392475 -1462.34191304 -2439.82515602 977.48324298 -1558.68660135 776.99861307 2.00603524 45.999944582994 45.999944582994 91.999889165988 -49.225904694209 -4.183497694570 -53.409402388779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9436 -681.8628 -681.5804 -531.3398 -531.0783 -530.9716 -530.8911 -530.8893 -530.7087 -192.4230 -35.8259 -34.5709 -34.4581 -31.7216 -31.2143 -31.0145 -30.8934 -30.7430 -30.3820 -17.8621 -17.7281 -16.8761 -16.8422 -16.7207 -16.7190 -16.4963 -16.0784 -15.4296 -15.1769 -13.7627 -13.5226 -13.1908 -13.0522 -12.8602 -12.7441 -12.5900 -12.4783 -12.1437 -11.9378 -11.6727 -11.4802 -10.8719 -10.7640 -10.6191 -10.6099 -10.3595 2.5200 2.9381 3.5168 3.9077 5.2565 5.5223 5.6851 6.1124 6.8829 7.5192 8.0146 8.3390 8.4116 8.8786 9.8357 10.5214 11.2995 12.9986 14.1120 14.9511 21.1296 22.2302 22.3735 22.8490 22.9828 23.8508 24.2746 24.7925 24.9612 25.3444 26.0610 26.1813 26.2873 26.7120 27.3914 27.4931 28.0915 28.5094 29.4172 29.8322 30.0187 30.1251 30.4129 30.8445 31.1102 31.5720 31.8638 32.2078 32.6286 33.1926 33.5220 33.6901 34.1215 34.5089 34.6576 35.0186 35.5708 36.0848 36.4107 36.5249 37.2013 37.6924 38.8471 39.6809 40.3911 40.8170 41.8056 44.8858 45.7519 46.0002 46.7078 47.1480 47.3421 47.6455 47.6946 47.7735 47.8072 47.9118 47.9574 48.0589 48.2443 48.3589 48.4353 48.6993 48.7490 48.8857 49.0974 49.4570 49.7034 51.6916 52.0851 52.3164 52.7136 53.4297 53.7075 56.8672 57.2861 59.9007 64.7063 65.4378 65.5578 66.8880 67.9084 68.3557 68.5205 69.2797 69.8017 72.1280 72.4212 72.6388 73.8079 73.8475 76.1135 79.8458 82.8924 88.4096 88.8601 89.3002 270.1507 687.1815 688.1023 689.8528 692.5378 694.6057 698.4477 890.3353 891.9899 899.9314 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 0.723241 -0.388968 -0.413765 -0.363449 -0.812219 0.505511 0.513291 0.448926 0.432915 0.431680 -0.861218 0.433588 -0.890614 0.461340 0.464657 0.459140 -0.836441 0.456184 -0.827528 0.451315 -0.840937 0.453352 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 4.2768 9.3890 9.4138 9.3634 8.8122 0.4945 0.4867 0.5511 0.5671 0.5683 8.8612 0.5664 8.8906 0.5387 0.5353 0.5409 8.8364 0.5438 8.8275 0.5487 8.8409 0.5466 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 0.7232 -0.3890 -0.4138 -0.3634 -0.8122 0.5055 0.5133 0.4489 0.4329 0.4317 -0.8612 0.4336 -0.8906 0.4613 0.4647 0.4591 -0.8364 0.4562 -0.8275 0.4513 -0.8409 0.4534 3.6349 1.0217 0.9929 1.0493 1.8160 0.7635 0.7612 0.7865 0.7944 0.7949 1.6929 0.7937 1.6925 0.8096 0.8064 0.8116 1.7037 0.7962 1.7265 0.7907 1.6923 0.7989 3.6349 1.0217 0.9929 1.0493 1.8160 0.7635 0.7612 0.7865 0.7944 0.7949 1.6929 0.7937 1.6925 0.8096 0.8064 0.8116 1.7037 0.7962 1.7265 0.7907 1.6923 0.7989 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9217 0.8644 0.9994 0.7377 0.4763 0.5440 0.2817 0.2101 0.7731 0.7940 0.7960 0.7918 0.6528 0.6722 0.6757 0.1364 0.1525 0.1350 0.7340 0.7599 0.7364 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008404618 -781.619874867247 -5.84897 5.63398 -0.21499 -7.25185 7.07513 -0.17672 -5.12715 5.01509 -0.11207 0.30001 0.76258 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:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7536;-.1082,-1.285,-.5242;.1293,-.0038,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3943,-3.0671,1.4757;1.5193,-2.1316,1.6751; 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 680.6532619988 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 1.968e-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:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7536;-.1082,-1.285,-.5242;.1293,-.0038,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3943,-3.0671,1.4757;1.5193,-2.1316,1.6751; -781.68799517 680.65326200 -1462.34125716 -2439.82146116 977.48020400 -1558.68623303 776.99823787 2.00603574 45.999946203405 45.999946203405 91.999892406810 -49.225873168185 -4.183491431317 -53.409364599502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9431 -681.8651 -681.5810 -531.3403 -531.0759 -530.9722 -530.8942 -530.8874 -530.7098 -192.4239 -35.8269 -34.5721 -34.4585 -31.7234 -31.2130 -31.0144 -30.8932 -30.7427 -30.3834 -17.8637 -17.7312 -16.8797 -16.8438 -16.7205 -16.7181 -16.4952 -16.0799 -15.4304 -15.1780 -13.7626 -13.5216 -13.1907 -13.0526 -12.8593 -12.7443 -12.5900 -12.4785 -12.1439 -11.9397 -11.6733 -11.4818 -10.8720 -10.7631 -10.6196 -10.6101 -10.3611 2.5198 2.9369 3.5171 3.9079 5.2572 5.5212 5.6818 6.1165 6.8828 7.5180 8.0143 8.3376 8.4109 8.8773 9.8371 10.5179 11.3016 12.9963 14.1150 14.9512 21.1294 22.2306 22.3765 22.8503 22.9825 23.8520 24.2750 24.7901 24.9640 25.3451 26.0585 26.1824 26.2866 26.7061 27.3879 27.4907 28.0936 28.5050 29.4171 29.8306 30.0152 30.1242 30.4175 30.8416 31.1127 31.5779 31.8647 32.2062 32.6282 33.1907 33.5207 33.6889 34.1189 34.5109 34.6603 35.0187 35.5718 36.0829 36.4112 36.5253 37.1988 37.6931 38.8430 39.6729 40.3905 40.8233 41.8182 44.8852 45.7530 46.0009 46.7108 47.1489 47.3426 47.6466 47.6937 47.7735 47.8065 47.9095 47.9569 48.0594 48.2459 48.3593 48.4344 48.7023 48.7503 48.8870 49.0938 49.4535 49.6994 51.6938 52.0814 52.3168 52.7164 53.4384 53.7083 56.8653 57.2902 59.9043 64.7070 65.4471 65.5518 66.8844 67.9085 68.3536 68.5128 69.2772 69.7993 72.1315 72.4228 72.6359 73.8063 73.8529 76.1167 79.8528 82.8965 88.4066 88.8602 89.3043 270.1514 687.1811 688.1029 689.8588 692.5385 694.6095 698.4450 890.3338 891.9911 899.9299 -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 0.723232 -0.388863 -0.413841 -0.363458 -0.812174 0.505447 0.513401 0.448825 0.432850 0.431672 -0.861388 0.433714 -0.890548 0.461266 0.464738 0.458934 -0.836441 0.456269 -0.827552 0.451418 -0.840777 0.453275 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 4.2768 9.3889 9.4138 9.3635 8.8122 0.4946 0.4866 0.5512 0.5672 0.5683 8.8614 0.5663 8.8905 0.5387 0.5353 0.5411 8.8364 0.5437 8.8276 0.5486 8.8408 0.5467 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 0.7232 -0.3889 -0.4138 -0.3635 -0.8122 0.5054 0.5134 0.4488 0.4328 0.4317 -0.8614 0.4337 -0.8905 0.4613 0.4647 0.4589 -0.8364 0.4563 -0.8276 0.4514 -0.8408 0.4533 3.6349 1.0218 0.9929 1.0493 1.8161 0.7636 0.7611 0.7866 0.7945 0.7949 1.6928 0.7936 1.6925 0.8097 0.8063 0.8118 1.7038 0.7962 1.7265 0.7907 1.6925 0.7990 3.6349 1.0218 0.9929 1.0493 1.8161 0.7636 0.7611 0.7866 0.7945 0.7949 1.6928 0.7936 1.6925 0.8097 0.8063 0.8118 1.7038 0.7962 1.7265 0.7907 1.6925 0.7990 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9220 0.8641 0.9994 0.7377 0.4765 0.5439 0.2816 0.2101 0.7732 0.7940 0.7960 0.7917 0.6528 0.6721 0.6758 0.1366 0.1524 0.1351 0.7338 0.7597 0.7366 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008404824 -781.619879727395 -5.83283 5.62710 -0.20573 -7.25526 7.07742 -0.17785 -5.12862 5.00973 -0.11888 0.29679 0.75439 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:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7536;-.1082,-1.285,-.5242;.1293,-.0038,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3943,-3.0671,1.4757;1.5193,-2.1316,1.6751; 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 680.6532619988 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 1.968e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.5878,.5727,.3859;.9747,-.1545,1.5063;-.6567,1.1877,.6414;1.5168,1.5161,.0246;.4303,-.4047,-.7536;-.1082,-1.285,-.5242;.1293,-.0038,-1.6362;.5129,3.3038,-1.5372;-1.8307,-1.1648,2.6331;2.1612,-3.3193,.9572;-.3848,.7296,-2.9027;-1.2684,.4847,-3.1858;-.7843,-2.4433,-.0739;-1.4392,-2.1056,.5742;-.4302,1.6746,-2.6313;-.0941,-2.8915,.4591;-2.2623,-1.0477,1.7835;-1.9849,-.1709,1.4933;-.4151,3.184,-1.7612;-.8216,2.9576,-.9181;1.3943,-3.0671,1.4757;1.5193,-2.1316,1.6751; -781.68799202 680.65326200 -1462.34125402 -2439.82129763 977.48004361 -1558.68603435 776.99804233 2.00603599 45.999946202987 45.999946202987 91.999892405974 -49.225867420655 -4.183491163853 -53.409358584508 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 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