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:.7334,.1485,-.119;1.3539,-.9991,.367;1.6202,1.2124,-.1341;.1984,-.0681,-1.3811;-.3819,.4836,.8591;-1.0808,-.2667,.9943;-.8719,1.3595,.6836;1.0888,4.4295,.3341;1.4439,-4.213,-.3268;-.721,-3.2516,-.7256;-1.5583,2.6968,.379;-.8264,3.2909,.0894;-2.0982,-1.3314,1.077;-1.9791,-1.9045,.2656;-2.1634,2.632,-.364;-1.9801,-1.9086,1.8355;.7499,-3.7537,.1478;1.1054,-2.8779,.3461;.6638,3.9731,-.3933;1.1872,3.172,-.5245;-1.4891,-2.7395,-1.0547;-1.1039,-2.0666,-1.6254; 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 668.5832242702 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 2.076e-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:.7334,.1485,-.119;1.3539,-.9991,.367;1.6202,1.2124,-.1341;.1984,-.0681,-1.3811;-.3819,.4836,.8591;-1.0808,-.2667,.9943;-.8719,1.3595,.6836;1.0888,4.4295,.3341;1.4439,-4.213,-.3268;-.721,-3.2516,-.7256;-1.5583,2.6968,.379;-.8264,3.2909,.0894;-2.0982,-1.3314,1.077;-1.9791,-1.9045,.2656;-2.1634,2.632,-.364;-1.9801,-1.9086,1.8355;.7499,-3.7537,.1478;1.1054,-2.8779,.3461;.6638,3.9731,-.3933;1.1872,3.172,-.5245;-1.4891,-2.7395,-1.0547;-1.1039,-2.0666,-1.6254; -781.68824523 668.58322427 -1450.27146950 -2416.00483886 965.73336936 -1558.69666094 777.00841571 2.00602288 46.000135912152 46.000135912152 92.000271824304 -49.230137847849 -4.184443338504 -53.414581186353 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 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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 -681.7843 -681.7283 -681.5682 -531.3662 -531.0606 -530.9524 -530.8016 -530.6731 -530.3711 -192.3728 -35.7412 -34.5044 -34.3595 -31.7219 -31.2113 -30.8943 -30.7446 -30.5848 -30.1339 -17.8585 -17.6973 -16.9797 -16.7731 -16.7015 -16.6782 -16.2018 -15.9463 -15.3253 -15.1451 -13.7757 -13.3748 -13.0279 -12.9174 -12.8000 -12.6320 -12.4613 -12.2846 -12.0768 -11.8575 -11.5508 -11.3392 -10.8382 -10.7188 -10.6072 -10.4281 -10.1082 2.6484 2.9474 3.7796 3.9852 4.6121 5.4899 6.0559 6.7038 7.5334 7.9432 8.1670 8.3124 8.8131 8.9995 9.9603 10.4333 11.0428 13.1817 14.0225 14.8996 21.8559 22.1498 22.5604 23.1249 23.4111 23.6378 24.0793 24.6381 25.2807 25.3551 25.9789 26.1578 26.5032 26.7156 26.8543 27.6489 28.1933 28.3725 29.4295 29.9358 30.1773 30.8830 31.0264 31.1320 31.5231 31.9027 31.9901 32.1529 32.7129 32.9689 33.4081 33.5939 33.8574 34.1614 34.5639 34.8396 34.9374 36.2844 36.6511 36.8642 37.2134 37.4817 39.0375 39.7639 40.4315 41.2915 42.1765 45.0752 45.7222 46.3264 47.1600 47.3613 47.4764 47.6929 47.7855 47.8305 47.9426 48.0297 48.1920 48.3244 48.4357 48.4723 48.6957 48.7268 48.9106 49.0290 49.3683 49.5309 50.1481 51.7316 52.1835 52.5608 52.9730 53.3755 53.5989 54.9886 56.8147 59.5327 65.3528 66.4365 67.0159 67.2376 68.1041 68.1823 68.8275 69.4036 69.6971 72.6324 73.3967 73.9693 74.1348 74.8965 76.1565 79.8211 82.0409 88.4379 88.8930 89.1402 270.3254 687.6234 688.4229 691.4716 693.5298 695.1802 698.0687 890.4961 891.3847 899.4867 -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 0.733754 -0.384213 -0.378259 -0.383642 -0.808689 0.513934 0.511907 0.434999 0.429261 0.454664 -0.862651 0.466102 -0.873480 0.472124 0.437274 0.436601 -0.854038 0.458456 -0.840186 0.462402 -0.866608 0.440286 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 4.2662 9.3842 9.3783 9.3836 8.8087 0.4861 0.4881 0.5650 0.5707 0.5453 8.8627 0.5339 8.8735 0.5279 0.5627 0.5634 8.8540 0.5415 8.8402 0.5376 8.8666 0.5597 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 0.7338 -0.3842 -0.3783 -0.3836 -0.8087 0.5139 0.5119 0.4350 0.4293 0.4547 -0.8627 0.4661 -0.8735 0.4721 0.4373 0.4366 -0.8540 0.4585 -0.8402 0.4624 -0.8666 0.4403 3.6132 1.0278 1.0345 1.0265 1.8235 0.7583 0.7616 0.7917 0.7974 0.8154 1.6960 0.8056 1.6854 0.8039 0.7905 0.7915 1.6773 0.8002 1.7037 0.7918 1.6899 0.8000 3.6132 1.0278 1.0345 1.0265 1.8235 0.7583 0.7616 0.7917 0.7974 0.8154 1.6960 0.8056 1.6854 0.8039 0.7905 0.7915 1.6773 0.8002 1.7037 0.7918 1.6899 0.8000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9110 0.9353 0.9612 0.7185 0.5122 0.5384 0.2398 0.2162 0.7930 0.7980 0.1373 0.6778 0.6466 0.7891 0.1584 0.6107 0.7888 0.1919 0.7161 0.7257 0.7703 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008031197 -781.620334971605 -8.93272 9.06451 0.13179 -1.40744 1.66850 0.26105 2.35105 -2.10608 0.24498 0.38148 0.96965 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:.7338,.1495,-.1168;1.3569,-.9953,.3699;1.6168,1.2168,-.1313;.202,-.0692,-1.3791;-.3835,.4821,.8583;-1.0815,-.269,.9941;-.8733,1.3583,.6828;1.0917,4.4342,.331;1.4389,-4.2077,-.3362;-.7212,-3.252,-.7241;-1.5562,2.6959,.3766;-.8243,3.2914,.0901;-2.0972,-1.3343,1.0768;-1.9788,-1.908,.2672;-2.1606,2.6341,-.3668;-1.981,-1.9104,1.8359;.7505,-3.7519,.1509;1.1058,-2.8749,.3453;.6658,3.9729,-.3947;1.1843,3.1677,-.5203;-1.4901,-2.7428,-1.0539;-1.1079,-2.0699,-1.6259; 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 668.6858269760 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.070e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 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:.7338,.1495,-.1168;1.3569,-.9953,.3699;1.6168,1.2168,-.1313;.202,-.0692,-1.3791;-.3835,.4821,.8583;-1.0815,-.269,.9941;-.8733,1.3583,.6828;1.0917,4.4342,.331;1.4389,-4.2077,-.3362;-.7212,-3.252,-.7241;-1.5562,2.6959,.3766;-.8243,3.2914,.0901;-2.0972,-1.3343,1.0768;-1.9788,-1.908,.2672;-2.1606,2.6341,-.3668;-1.981,-1.9104,1.8359;.7505,-3.7519,.1509;1.1058,-2.8749,.3453;.6658,3.9729,-.3947;1.1843,3.1677,-.5203;-1.4901,-2.7428,-1.0539;-1.1079,-2.0699,-1.6259; -781.68835604 668.68582698 -1450.37418301 -2416.20629926 965.83211625 -1558.70200808 777.01365204 2.00601624 46.000136088759 46.000136088759 92.000272177518 -49.230837479403 -4.184565698124 -53.415403177527 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 -681.7844 -681.7276 -681.5638 -531.3626 -531.0579 -530.9510 -530.8002 -530.6812 -530.3705 -192.3636 -35.7456 -34.5079 -34.3595 -31.7230 -31.2012 -30.8983 -30.7434 -30.5870 -30.1417 -17.8607 -17.7046 -16.9832 -16.7695 -16.6982 -16.6904 -16.2109 -15.9524 -15.3271 -15.1487 -13.7774 -13.3676 -13.0290 -12.9167 -12.7972 -12.6303 -12.4598 -12.2873 -12.0769 -11.8620 -11.5493 -11.3364 -10.8329 -10.7197 -10.6087 -10.4305 -10.1124 2.6488 2.9445 3.7781 3.9844 4.6079 5.4985 6.0556 6.7115 7.5397 7.9426 8.1659 8.3157 8.8258 9.0096 9.9723 10.4418 11.0609 13.1932 14.0309 14.9151 21.8488 22.1484 22.5555 23.1313 23.4134 23.6346 24.0806 24.6478 25.2786 25.3564 25.9656 26.1362 26.5004 26.7087 26.8606 27.6491 28.1853 28.3642 29.4257 29.9438 30.1724 30.8905 31.0257 31.1285 31.5365 31.8956 31.9913 32.1582 32.7084 32.9701 33.4177 33.5909 33.8529 34.1571 34.5694 34.8397 34.9327 36.2819 36.6566 36.8695 37.2186 37.4844 39.0363 39.7495 40.4440 41.2971 42.2015 45.0908 45.7462 46.3403 47.1613 47.3764 47.4827 47.6972 47.7926 47.8329 47.9371 48.0312 48.1912 48.3246 48.4369 48.4789 48.6979 48.7298 48.9290 49.0371 49.3893 49.5293 50.1453 51.7428 52.1897 52.5780 52.9819 53.3735 53.6081 54.9763 56.8206 59.5690 65.3895 66.4689 67.0123 67.2507 68.1094 68.1820 68.8439 69.4110 69.7014 72.6332 73.3961 73.9684 74.1446 74.9299 76.1916 79.8512 82.0710 88.4606 88.9240 89.1500 270.3642 687.6395 688.4284 691.4885 693.5368 695.1897 698.0714 890.5217 891.3826 899.5018 -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 0.732684 -0.383543 -0.378462 -0.383193 -0.808542 0.514108 0.512164 0.434892 0.429138 0.454340 -0.862768 0.466007 -0.873481 0.472177 0.437369 0.436701 -0.853699 0.458517 -0.840780 0.462704 -0.866478 0.440146 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 4.2673 9.3835 9.3785 9.3832 8.8085 0.4859 0.4878 0.5651 0.5709 0.5457 8.8628 0.5340 8.8735 0.5278 0.5626 0.5633 8.8537 0.5415 8.8408 0.5373 8.8665 0.5599 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 0.7327 -0.3835 -0.3785 -0.3832 -0.8085 0.5141 0.5122 0.4349 0.4291 0.4543 -0.8628 0.4660 -0.8735 0.4722 0.4374 0.4367 -0.8537 0.4585 -0.8408 0.4627 -0.8665 0.4401 3.6145 1.0286 1.0343 1.0268 1.8236 0.7581 0.7613 0.7919 0.7975 0.8158 1.6958 0.8059 1.6853 0.8039 0.7904 0.7915 1.6778 0.8001 1.7030 0.7918 1.6897 0.8000 3.6145 1.0286 1.0343 1.0268 1.8236 0.7581 0.7613 0.7919 0.7975 0.8158 1.6958 0.8059 1.6853 0.8039 0.7904 0.7915 1.6778 0.8001 1.7030 0.7918 1.6897 0.8000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9119 0.9340 0.9621 0.7192 0.5121 0.5381 0.2397 0.2161 0.7930 0.7981 0.1378 0.6778 0.6464 0.7890 0.1589 0.6110 0.7887 0.1917 0.7160 0.7245 0.7707 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008032494 -781.620393793359 -8.94690 9.06578 0.11888 -1.41747 1.67996 0.26249 2.32718 -2.08869 0.23848 0.37404 0.95074 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:.7337,.1522,-.1119;1.3649,-.9853,.3771;1.6069,1.2288,-.1233;.2115,-.0717,-1.3762;-.3892,.4781,.856;-1.0849,-.2749,.9932;-.8777,1.3557,.6802;1.1004,4.4455,.3212;1.4333,-4.19,-.3575;-.7258,-3.2549,-.7175;-1.5509,2.6942,.3716;-.8182,3.2913,.09;-2.0964,-1.3421,1.0791;-1.9826,-1.9142,.2698;-2.1537,2.6377,-.3731;-1.9814,-1.9184,1.8379;.7526,-3.744,.1505;1.1074,-2.8674,.3491;.6714,3.9706,-.3955;1.1837,3.1595,-.5098;-1.4958,-2.7526,-1.0529;-1.1184,-2.0806,-1.6284; 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 668.8144345864 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 2.064e-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 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:.7337,.1522,-.1119;1.3649,-.9853,.3771;1.6069,1.2288,-.1233;.2115,-.0717,-1.3762;-.3892,.4781,.856;-1.0849,-.2749,.9932;-.8777,1.3557,.6802;1.1004,4.4455,.3212;1.4333,-4.19,-.3575;-.7258,-3.2549,-.7175;-1.5509,2.6942,.3716;-.8182,3.2913,.09;-2.0964,-1.3421,1.0791;-1.9826,-1.9142,.2698;-2.1537,2.6377,-.3731;-1.9814,-1.9184,1.8379;.7526,-3.744,.1505;1.1074,-2.8674,.3491;.6714,3.9706,-.3955;1.1837,3.1595,-.5098;-1.4958,-2.7526,-1.0529;-1.1184,-2.0806,-1.6284; -781.68853281 668.81443459 -1450.50296739 -2416.46815863 965.96519123 -1558.71033111 777.02179830 2.00600592 46.000132126719 46.000132126719 92.000264253437 -49.232000270745 -4.184786730487 -53.416787001232 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 -681.7860 -681.7279 -681.5481 -531.3520 -531.0234 -530.9588 -530.8272 -530.6849 -530.3710 -192.3501 -35.7483 -34.5105 -34.3533 -31.7235 -31.1804 -30.9041 -30.7409 -30.5897 -30.1530 -17.8620 -17.7210 -16.9908 -16.7594 -16.7206 -16.6877 -16.2268 -15.9602 -15.3249 -15.1521 -13.7802 -13.3533 -13.0262 -12.9175 -12.7893 -12.6276 -12.4525 -12.2865 -12.0728 -11.8648 -11.5431 -11.3300 -10.8171 -10.7242 -10.6128 -10.4320 -10.1204 2.6526 2.9435 3.7767 3.9829 4.5957 5.5292 6.0587 6.7243 7.5514 7.9497 8.1613 8.3259 8.8377 9.0209 9.9888 10.4528 11.0992 13.2109 14.0318 14.9356 21.8284 22.1400 22.5463 23.1458 23.4188 23.6330 24.0794 24.6672 25.2668 25.3604 25.9473 26.0991 26.4925 26.6965 26.8611 27.6451 28.1765 28.3512 29.4132 29.9629 30.1625 30.9183 31.0400 31.1155 31.5672 31.8752 31.9921 32.1697 32.7131 32.9794 33.4445 33.5783 33.8634 34.1366 34.5899 34.8439 34.9197 36.2642 36.6701 36.8858 37.2328 37.4932 39.0149 39.7074 40.4628 41.3133 42.2523 45.1051 45.7881 46.3714 47.1569 47.4063 47.4916 47.7054 47.8080 47.8339 47.9298 48.0395 48.1890 48.3264 48.4301 48.5025 48.7030 48.7248 48.9551 49.0547 49.4352 49.5239 50.1458 51.7612 52.2026 52.6037 52.9944 53.3592 53.6146 54.9432 56.8145 59.6433 65.5123 66.5144 66.9832 67.2636 68.0968 68.1903 68.8271 69.4126 69.7102 72.6814 73.3763 73.9853 74.2048 74.9487 76.2381 79.9135 82.1220 88.4839 88.9752 89.1521 270.4243 687.6770 688.4377 691.4993 693.5619 695.1792 698.0744 890.5681 891.3563 899.5084 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 0.731026 -0.382428 -0.379599 -0.382305 -0.808141 0.514586 0.512811 0.434573 0.429054 0.454176 -0.863258 0.466210 -0.873973 0.472284 0.437520 0.437201 -0.853053 0.458699 -0.841973 0.463270 -0.866464 0.439781 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 4.2690 9.3824 9.3796 9.3823 8.8081 0.4854 0.4872 0.5654 0.5709 0.5458 8.8633 0.5338 8.8740 0.5277 0.5625 0.5628 8.8531 0.5413 8.8420 0.5367 8.8665 0.5602 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 0.7310 -0.3824 -0.3796 -0.3823 -0.8081 0.5146 0.5128 0.4346 0.4291 0.4542 -0.8633 0.4662 -0.8740 0.4723 0.4375 0.4372 -0.8531 0.4587 -0.8420 0.4633 -0.8665 0.4398 3.6165 1.0300 1.0329 1.0276 1.8239 0.7576 0.7604 0.7924 0.7975 0.8162 1.6952 0.8060 1.6847 0.8041 0.7902 0.7911 1.6789 0.8000 1.7017 0.7920 1.6892 0.8000 3.6165 1.0300 1.0329 1.0276 1.8239 0.7576 0.7604 0.7924 0.7975 0.8162 1.6952 0.8060 1.6847 0.8041 0.7902 0.7911 1.6789 0.8000 1.7017 0.7920 1.6892 0.8000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9138 0.9300 0.9644 0.7211 0.5117 0.5371 0.2392 0.2162 0.7933 0.7982 0.1385 0.6773 0.6455 0.7889 0.1599 0.6114 0.7883 0.1914 0.7161 0.7219 0.7718 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008032206 -781.620483659547 -8.97091 9.06915 0.09824 -1.44732 1.71045 0.26313 2.27653 -2.04590 0.23063 0.36343 0.92376 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:.733,.1531,-.111;1.3669,-.9825,.3793;1.6038,1.2324,-.1204;.2142,-.0721,-1.3766;-.3919,.4768,.8547;-1.0871,-.2766,.9924;-.8795,1.3552,.6794;1.1026,4.4483,.3172;1.4332,-4.1833,-.3632;-.7238,-3.2545,-.7172;-1.5496,2.6943,.3705;-.8151,3.2909,.0921;-2.0975,-1.3447,1.0807;-1.9846,-1.918,.2719;-2.15,2.6394,-.3765;-1.9821,-1.92,1.8403;.7541,-3.7419,.1502;1.1072,-2.8648,.3493;.6733,3.9694,-.3959;1.1856,3.1576,-.5054;-1.4975,-2.7565,-1.0514;-1.1246,-2.0848,-1.6305; 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 668.7584502302 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 2.065e-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 0.022 sec Total time needed 0.032 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:.733,.1531,-.111;1.3669,-.9825,.3793;1.6038,1.2324,-.1204;.2142,-.0721,-1.3766;-.3919,.4768,.8547;-1.0871,-.2766,.9924;-.8795,1.3552,.6794;1.1026,4.4483,.3172;1.4332,-4.1833,-.3632;-.7238,-3.2545,-.7172;-1.5496,2.6943,.3705;-.8151,3.2909,.0921;-2.0975,-1.3447,1.0807;-1.9846,-1.918,.2719;-2.15,2.6394,-.3765;-1.9821,-1.92,1.8403;.7541,-3.7419,.1502;1.1072,-2.8648,.3493;.6733,3.9694,-.3959;1.1856,3.1576,-.5054;-1.4975,-2.7565,-1.0514;-1.1246,-2.0848,-1.6305; -781.68855195 668.75845023 -1450.44700218 -2416.35524225 965.90824006 -1558.70868975 777.02013780 2.00600810 46.000130439125 46.000130439125 92.000260878250 -49.231871490318 -4.184793227138 -53.416664717456 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 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-11.8661 -11.5423 -11.3290 -10.8156 -10.7241 -10.6113 -10.4360 -10.1216 2.6541 2.9452 3.7781 3.9839 4.5881 5.5385 6.0613 6.7257 7.5523 7.9527 8.1531 8.3284 8.8363 9.0179 9.9892 10.4511 11.1034 13.2092 14.0241 14.9278 21.8217 22.1403 22.5422 23.1482 23.4174 23.6297 24.0765 24.6698 25.2607 25.3614 25.9515 26.0963 26.4946 26.6959 26.8684 27.6499 28.1732 28.3485 29.4129 29.9697 30.1595 30.9266 31.0362 31.1165 31.5777 31.8765 31.9951 32.1712 32.7167 32.9798 33.4517 33.5777 33.8686 34.1298 34.5965 34.8415 34.9178 36.2548 36.6694 36.8862 37.2335 37.4931 38.9979 39.6824 40.4645 41.3159 42.2678 45.0996 45.7788 46.3746 47.1556 47.4068 47.4928 47.7032 47.8075 47.8341 47.9315 48.0368 48.1875 48.3243 48.4264 48.5050 48.7015 48.7216 48.9477 49.0503 49.4389 49.5248 50.1429 51.7647 52.2058 52.6057 52.9926 53.3510 53.6144 54.9302 56.8011 59.6475 65.5640 66.5210 66.9731 67.2624 68.0922 68.1825 68.8220 69.4071 69.7089 72.7132 73.3826 73.9993 74.2000 74.9358 76.2400 79.9260 82.1192 88.4737 88.9725 89.1384 270.4200 687.6864 688.4393 691.5086 693.5749 695.1762 698.0744 890.5652 891.3402 899.4930 -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 0.731462 -0.382434 -0.380053 -0.382337 -0.808271 0.514662 0.512949 0.434550 0.429085 0.454093 -0.863184 0.466220 -0.873780 0.472242 0.437504 0.437160 -0.852858 0.458765 -0.842401 0.463431 -0.866365 0.439560 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 4.2685 9.3824 9.3801 9.3823 8.8083 0.4853 0.4871 0.5654 0.5709 0.5459 8.8632 0.5338 8.8738 0.5278 0.5625 0.5628 8.8529 0.5412 8.8424 0.5366 8.8664 0.5604 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 0.7315 -0.3824 -0.3801 -0.3823 -0.8083 0.5147 0.5129 0.4346 0.4291 0.4541 -0.8632 0.4662 -0.8738 0.4722 0.4375 0.4372 -0.8529 0.4588 -0.8424 0.4634 -0.8664 0.4396 3.6159 1.0301 1.0324 1.0276 1.8237 0.7575 0.7602 0.7924 0.7974 0.8162 1.6953 0.8060 1.6850 0.8041 0.7903 0.7911 1.6794 0.8000 1.7014 0.7921 1.6891 0.7999 3.6159 1.0301 1.0324 1.0276 1.8237 0.7575 0.7602 0.7924 0.7974 0.8162 1.6953 0.8060 1.6850 0.8041 0.7903 0.7911 1.6794 0.8000 1.7014 0.7921 1.6891 0.7999 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9138 0.9286 0.9649 0.7214 0.5116 0.5367 0.2393 0.2164 0.7933 0.7982 0.1389 0.6770 0.6452 0.7889 0.1602 0.6117 0.7884 0.1912 0.7160 0.7212 0.7723 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008030524 -781.620509424223 -8.97282 9.06828 0.09546 -1.45404 1.72147 0.26743 2.26242 -2.03694 0.22548 0.36259 0.92164 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:.7306,.1546,-.1102;1.3684,-.9787,.3822;1.5984,1.2378,-.1149;.2176,-.0716,-1.3784;-.3988,.4743,.8516;-1.0932,-.2792,.9899;-.884,1.3548,.6772;1.1088,4.452,.3117;1.4384,-4.1686,-.3729;-.7225,-3.2559,-.7134;-1.5463,2.6962,.3689;-.8084,3.2898,.092;-2.1015,-1.3497,1.0839;-1.989,-1.9254,.276;-2.1431,2.642,-.3812;-1.9834,-1.9228,1.8451;.7584,-3.7357,.1447;1.1079,-2.8589,.3504;.6778,3.9674,-.3946;1.1909,3.1551,-.4974;-1.5015,-2.7647,-1.0478;-1.1345,-2.0951,-1.6331; 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 668.6330610600 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 2.071e-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 0.016 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.7306,.1546,-.1102;1.3684,-.9787,.3822;1.5984,1.2378,-.1149;.2176,-.0716,-1.3784;-.3988,.4743,.8516;-1.0932,-.2792,.9899;-.884,1.3548,.6772;1.1088,4.452,.3117;1.4384,-4.1686,-.3729;-.7225,-3.2559,-.7134;-1.5463,2.6962,.3689;-.8084,3.2898,.092;-2.1015,-1.3497,1.0839;-1.989,-1.9254,.276;-2.1431,2.642,-.3812;-1.9834,-1.9228,1.8451;.7584,-3.7357,.1447;1.1079,-2.8589,.3504;.6778,3.9674,-.3946;1.1909,3.1551,-.4974;-1.5015,-2.7647,-1.0478;-1.1345,-2.0951,-1.6331; -781.68857096 668.63306106 -1450.32163202 -2416.10468400 965.78305197 -1558.70498700 777.01641603 2.00601294 46.000127542578 46.000127542578 92.000255085157 -49.231548060033 -4.184807951196 -53.416356011229 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 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-11.8664 -11.5421 -11.3257 -10.8139 -10.7250 -10.6096 -10.4417 -10.1193 2.6573 2.9502 3.7812 3.9859 4.5779 5.5518 6.0692 6.7251 7.5535 7.9648 8.1415 8.3361 8.8354 9.0068 9.9896 10.4441 11.1032 13.1997 14.0021 14.9049 21.8082 22.1399 22.5313 23.1470 23.4145 23.6251 24.0688 24.6723 25.2507 25.3580 25.9603 26.0952 26.4986 26.6970 26.8704 27.6580 28.1753 28.3538 29.4110 29.9816 30.1593 30.9429 31.0464 31.1242 31.5929 31.8781 31.9998 32.1697 32.7239 32.9847 33.4608 33.5849 33.8822 34.1178 34.6095 34.8377 34.9194 36.2337 36.6652 36.8857 37.2375 37.4902 38.9594 39.6380 40.4616 41.3174 42.2864 45.0862 45.7451 46.3760 47.1497 47.3997 47.4916 47.6963 47.7981 47.8346 47.9364 48.0319 48.1844 48.3217 48.4216 48.5066 48.7001 48.7157 48.9261 49.0404 49.4426 49.5233 50.1444 51.7664 52.2081 52.6003 52.9890 53.3317 53.6053 54.9093 56.7740 59.6380 65.6443 66.5158 66.9572 67.2549 68.0893 68.1945 68.8106 69.3888 69.7067 72.7674 73.3998 74.0378 74.2265 74.9144 76.2424 79.9341 82.0999 88.4452 88.9469 89.1042 270.3944 687.7007 688.4441 691.5211 693.6121 695.1776 698.0710 890.5500 891.3049 899.4578 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 0.732791 -0.382862 -0.380902 -0.382343 -0.808692 0.514734 0.513127 0.434633 0.429381 0.454272 -0.863008 0.466427 -0.873528 0.472098 0.437345 0.437004 -0.853115 0.459074 -0.843085 0.463660 -0.866096 0.439086 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 4.2672 9.3829 9.3809 9.3823 8.8087 0.4853 0.4869 0.5654 0.5706 0.5457 8.8630 0.5336 8.8735 0.5279 0.5627 0.5630 8.8531 0.5409 8.8431 0.5363 8.8661 0.5609 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 0.7328 -0.3829 -0.3809 -0.3823 -0.8087 0.5147 0.5131 0.4346 0.4294 0.4543 -0.8630 0.4664 -0.8735 0.4721 0.4373 0.4370 -0.8531 0.4591 -0.8431 0.4637 -0.8661 0.4391 3.6142 1.0297 1.0315 1.0276 1.8230 0.7576 0.7600 0.7923 0.7971 0.8160 1.6957 0.8059 1.6853 0.8041 0.7903 0.7913 1.6796 0.7998 1.7008 0.7921 1.6892 0.7999 3.6142 1.0297 1.0315 1.0276 1.8230 0.7576 0.7600 0.7923 0.7971 0.8160 1.6957 0.8059 1.6853 0.8041 0.7903 0.7913 1.6796 0.7998 1.7008 0.7921 1.6892 0.7999 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9129 0.9264 0.9659 0.7217 0.5114 0.5358 0.2394 0.2171 0.7932 0.7980 0.1395 0.6761 0.6446 0.7891 0.1606 0.6118 0.7885 0.1910 0.7155 0.7202 0.7734 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008027116 -781.620536838287 -8.96139 9.06071 0.09933 -1.46801 1.74013 0.27212 2.24627 -2.02532 0.22095 0.36433 0.92605 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:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.401,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3682;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; 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 668.6633237170 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.070e-02 Time for diagonalization 0.009 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 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.401,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3682;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; -781.68859655 668.66332372 -1450.35192027 -2416.16810472 965.81618445 -1558.70405788 777.01546133 2.00601421 46.000126942714 46.000126942714 92.000253885429 -49.231410218321 -4.184836907065 -53.416247125387 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 -681.7851 -681.7298 -681.5458 -531.3528 -531.0222 -530.9528 -530.8153 -530.6958 -530.3742 -192.3590 -35.7398 -34.5050 -34.3484 -31.7190 -31.1832 -30.9044 -30.7476 -30.5851 -30.1480 -17.8624 -17.7329 -16.9970 -16.7522 -16.7117 -16.6872 -16.2180 -15.9555 -15.3190 -15.1470 -13.7762 -13.3588 -13.0235 -12.9258 -12.7890 -12.6207 -12.4504 -12.2911 -12.0718 -11.8658 -11.5424 -11.3244 -10.8137 -10.7236 -10.6075 -10.4383 -10.1193 2.6578 2.9494 3.7807 3.9855 4.5748 5.5519 6.0743 6.7267 7.5565 7.9637 8.1400 8.3390 8.8393 9.0097 9.9937 10.4444 11.1044 13.2018 14.0001 14.9053 21.8056 22.1361 22.5269 23.1422 23.4117 23.6231 24.0653 24.6736 25.2500 25.3572 25.9532 26.0906 26.4974 26.6958 26.8755 27.6627 28.1741 28.3561 29.4100 29.9852 30.1607 30.9437 31.0428 31.1347 31.5996 31.8817 32.0026 32.1688 32.7266 32.9832 33.4626 33.5839 33.8841 34.1208 34.6108 34.8373 34.9252 36.2311 36.6636 36.8885 37.2382 37.4912 38.9476 39.6226 40.4589 41.3201 42.2906 45.0884 45.7417 46.3837 47.1494 47.4025 47.4922 47.6955 47.8006 47.8371 47.9387 48.0343 48.1849 48.3239 48.4261 48.5104 48.6985 48.7176 48.9286 49.0384 49.4431 49.5234 50.1461 51.7678 52.2121 52.5972 52.9896 53.3329 53.6081 54.9037 56.7760 59.6391 65.6462 66.5172 66.9613 67.2622 68.0954 68.1775 68.8048 69.3898 69.7014 72.7552 73.4104 74.0466 74.2448 74.9338 76.2565 79.9396 82.1006 88.4446 88.9433 89.1066 270.3973 687.7037 688.4503 691.5344 693.6081 695.1807 698.0719 890.5493 891.3054 899.4562 -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 0.732694 -0.382941 -0.380822 -0.382196 -0.808776 0.514741 0.513206 0.434532 0.429243 0.454363 -0.863065 0.466455 -0.873622 0.472217 0.437398 0.437007 -0.853022 0.459155 -0.843074 0.463708 -0.866190 0.438992 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 4.2673 9.3829 9.3808 9.3822 8.8088 0.4853 0.4868 0.5655 0.5708 0.5456 8.8631 0.5335 8.8736 0.5278 0.5626 0.5630 8.8530 0.5408 8.8431 0.5363 8.8662 0.5610 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 0.7327 -0.3829 -0.3808 -0.3822 -0.8088 0.5147 0.5132 0.4345 0.4292 0.4544 -0.8631 0.4665 -0.8736 0.4722 0.4374 0.4370 -0.8530 0.4592 -0.8431 0.4637 -0.8662 0.4390 3.6143 1.0296 1.0316 1.0277 1.8228 0.7576 0.7599 0.7924 0.7973 0.8160 1.6957 0.8059 1.6852 0.8040 0.7903 0.7912 1.6798 0.7998 1.7009 0.7921 1.6890 0.7999 3.6143 1.0296 1.0316 1.0277 1.8228 0.7576 0.7599 0.7924 0.7973 0.8160 1.6957 0.8059 1.6852 0.8040 0.7903 0.7912 1.6798 0.7998 1.7009 0.7921 1.6890 0.7999 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9125 0.9264 0.9664 0.7217 0.5113 0.5356 0.2394 0.2171 0.7933 0.7981 0.1400 0.6757 0.6445 0.7890 0.1607 0.6117 0.7885 0.1910 0.7151 0.7201 0.7736 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008027334 -781.620537976845 -8.94786 9.05108 0.10322 -1.45955 1.74161 0.28206 2.24144 -2.02581 0.21562 0.36974 0.93979 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:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.401,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3682;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; 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 668.6633237170 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.070e-02 Time for diagonalization 0.010 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 0.020 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:.729,.1545,-.1103;1.3662,-.9793,.3823;1.5975,1.2369,-.1136;.2169,-.0709,-1.3788;-.401,.4741,.8508;-1.0955,-.2792,.9892;-.8852,1.3553,.6773;1.1106,4.4536,.3101;1.4417,-4.1641,-.377;-.7206,-3.2576,-.7119;-1.5461,2.6968,.3682;-.8071,3.2912,.0953;-2.1034,-1.3503,1.0842;-1.9905,-1.9257,.2761;-2.1399,2.6439,-.3844;-1.9837,-1.9231,1.8452;.7611,-3.7345,.1437;1.108,-2.8566,.3494;.679,3.9659,-.3943;1.1931,3.1538,-.4951;-1.5016,-2.768,-1.0442;-1.1375,-2.0991,-1.6322; -781.68859088 668.66332372 -1450.35191460 -2416.16773281 965.81581822 -1558.70370749 777.01511661 2.00601465 46.000126942043 46.000126942043 92.000253884085 -49.231399690162 -4.184836330850 -53.416236021012 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 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-11.8658 -11.5427 -11.3245 -10.8132 -10.7234 -10.6076 -10.4368 -10.1200 2.6578 2.9496 3.7810 3.9856 4.5746 5.5522 6.0746 6.7267 7.5565 7.9637 8.1398 8.3391 8.8393 9.0098 9.9936 10.4443 11.1045 13.2017 14.0001 14.9052 21.8055 22.1360 22.5268 23.1424 23.4118 23.6234 24.0653 24.6741 25.2497 25.3573 25.9538 26.0910 26.4974 26.6960 26.8762 27.6628 28.1740 28.3560 29.4100 29.9854 30.1608 30.9439 31.0429 31.1351 31.6001 31.8819 32.0024 32.1689 32.7267 32.9833 33.4624 33.5838 33.8841 34.1208 34.6107 34.8372 34.9251 36.2310 36.6635 36.8884 37.2381 37.4911 38.9476 39.6225 40.4589 41.3201 42.2906 45.0883 45.7416 46.3836 47.1493 47.4031 47.4921 47.6958 47.8012 47.8371 47.9386 48.0348 48.1847 48.3243 48.4268 48.5105 48.6983 48.7175 48.9284 49.0383 49.4438 49.5232 50.1468 51.7678 52.2121 52.5976 52.9894 53.3328 53.6084 54.9036 56.7759 59.6392 65.6470 66.5174 66.9617 67.2620 68.0954 68.1774 68.8045 69.3897 69.7016 72.7560 73.4110 74.0465 74.2448 74.9336 76.2564 79.9395 82.1006 88.4445 88.9431 89.1066 270.3974 687.7047 688.4520 691.5363 693.6085 695.1799 698.0720 890.5487 891.3051 899.4558 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 0.732707 -0.382953 -0.380825 -0.382199 -0.808766 0.514741 0.513206 0.434508 0.429212 0.454369 -0.863087 0.466457 -0.873638 0.472225 0.437404 0.437014 -0.852955 0.459131 -0.843021 0.463689 -0.866222 0.439003 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 4.2673 9.3830 9.3808 9.3822 8.8088 0.4853 0.4868 0.5655 0.5708 0.5456 8.8631 0.5335 8.8736 0.5278 0.5626 0.5630 8.8530 0.5409 8.8430 0.5363 8.8662 0.5610 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 0.7327 -0.3830 -0.3808 -0.3822 -0.8088 0.5147 0.5132 0.4345 0.4292 0.4544 -0.8631 0.4665 -0.8736 0.4722 0.4374 0.4370 -0.8530 0.4591 -0.8430 0.4637 -0.8662 0.4390 3.6143 1.0296 1.0316 1.0277 1.8228 0.7576 0.7599 0.7924 0.7973 0.8160 1.6957 0.8059 1.6852 0.8040 0.7903 0.7912 1.6799 0.7998 1.7009 0.7921 1.6889 0.7998 3.6143 1.0296 1.0316 1.0277 1.8228 0.7576 0.7599 0.7924 0.7973 0.8160 1.6957 0.8059 1.6852 0.8040 0.7903 0.7912 1.6799 0.7998 1.7009 0.7921 1.6889 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9124 0.9264 0.9664 0.7217 0.5114 0.5357 0.2394 0.2171 0.7933 0.7981 0.1400 0.6757 0.6445 0.7890 0.1607 0.6117 0.7885 0.1910 0.7151 0.7201 0.7736 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008027334 -781.620532304051 -8.94786 9.05106 0.10320 -1.45955 1.74156 0.28201 2.24144 -2.02579 0.21564 0.36970 0.93971