Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1212,-.1617,-.6655;.0536,-1.1336,.328;-1.0644,-.1875,-1.4318;.3277,1.082,-.1149;1.2525,-.4474,-1.61;-2.4026,.4907,-.7289;2.3106,-.6382,-1.2071;2.2,-2.4354,1.5788;-.9863,3.2099,.0391;-2.5596,-.0726,2.8916;3.4387,-.8834,-.7541;3.9754,-.1008,-.5897;-2.9602,.9557,-.0575;-2.5825,1.9118,.0418;3.3866,-1.428,.0888;-2.8453,.4326,.825;-1.9359,3.23,.1973;-2.292,3.9955,-.2623;3.1286,-2.2607,1.4003;3.6003,-3.0867,1.5413;-2.5205,-.4216,1.9968;-1.6816,-.8856,1.8987;1.0319,-1.0112,-2.3611; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.5852299507 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 1.860e-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 0.025 sec Total time needed 0.031 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1212,-.1617,-.6655;.0536,-1.1336,.328;-1.0644,-.1875,-1.4318;.3277,1.082,-.1149;1.2525,-.4474,-1.61;-2.4026,.4907,-.7289;2.3106,-.6382,-1.2071;2.2,-2.4354,1.5788;-.9863,3.2099,.0391;-2.5596,-.0726,2.8916;3.4387,-.8834,-.7541;3.9754,-.1008,-.5897;-2.9602,.9557,-.0575;-2.5825,1.9118,.0418;3.3866,-1.428,.0888;-2.8453,.4326,.825;-1.9359,3.23,.1973;-2.292,3.9955,-.2623;3.1286,-2.2607,1.4003;3.6003,-3.0867,1.5413;-2.5205,-.4216,1.9968;-1.6816,-.8856,1.8987;1.0319,-1.0112,-2.3611; -782.04690797 671.58522995 -1453.63213792 -2408.34532606 954.71318814 -1559.37237270 777.32546473 2.00607396 46.000012308630 46.000012308630 92.000024617261 -49.267161670924 -4.186648170374 -53.453809841298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7814 -685.3626 -685.2587 -536.0523 -535.2164 -535.1813 -535.1659 -535.0911 -534.7576 -196.1333 -39.5379 -38.3156 -38.0504 -36.5417 -35.7351 -35.1571 -34.9674 -34.9194 -34.5441 -22.0463 -21.9259 -21.6361 -21.4215 -21.1688 -20.9735 -20.8944 -20.5619 -19.9078 -19.0625 -18.9875 -17.9887 -17.5988 -16.8602 -16.7437 -16.6787 -16.4712 -16.2861 -16.0469 -15.8015 -15.7458 -15.2775 -15.1153 -14.9483 -14.8176 -14.7093 -14.5208 -1.0832 -0.7389 -0.3728 0.0710 0.6277 1.5475 1.6561 1.7141 2.0747 3.7672 4.0680 4.5036 4.7890 5.3145 5.5967 5.7984 6.8954 7.9562 9.3322 9.4928 11.1829 16.3985 17.8090 17.9559 18.2763 18.9407 19.2517 19.5007 20.1939 20.6193 20.8830 21.7040 21.9301 22.0068 22.3907 22.5297 22.8135 23.0802 23.7776 24.6522 24.9332 25.4744 26.3530 26.6105 26.9232 27.3498 27.6519 28.0028 28.3493 28.5152 28.6453 28.7390 29.1599 29.8255 30.2574 30.4686 30.8102 31.2187 31.5333 31.7140 32.3656 32.9495 33.5967 33.8895 34.2504 34.8502 36.4036 38.0966 38.1576 41.4961 41.7409 41.9326 42.2864 43.1014 43.2173 43.4092 43.5512 43.7157 43.8262 43.9153 44.0016 44.2345 44.3497 44.4761 45.0021 45.1512 45.3483 45.5723 45.7800 46.0454 46.3502 47.0683 47.8115 48.3144 48.7072 49.0312 49.2684 52.7158 56.7656 59.8695 61.0796 61.2542 61.2704 63.2781 64.4706 65.0121 66.0724 67.2613 68.1492 68.5433 68.7290 69.0322 72.2196 73.4264 74.3769 77.4236 78.4702 84.3266 85.2705 85.2879 266.8612 683.3607 683.6141 686.8585 689.4851 692.6321 693.5710 886.4938 887.0026 895.5999 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744212 -0.385209 -0.401674 -0.366639 -0.760784 0.518664 0.544997 0.460074 0.475218 0.469352 -0.864926 0.474738 -0.851601 0.513186 0.500551 0.516617 -0.830363 0.472901 -0.826467 0.464222 -0.831548 0.474696 0.489784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2558 9.3852 9.4017 9.3666 8.7608 0.4813 0.4550 0.5399 0.5248 0.5306 8.8649 0.5253 8.8516 0.4868 0.4994 0.4834 8.8304 0.5271 8.8265 0.5358 8.8315 0.5253 0.5102 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 1.0000 0.7442 -0.3852 -0.4017 -0.3666 -0.7608 0.5187 0.5450 0.4601 0.4752 0.4694 -0.8649 0.4747 -0.8516 0.5132 0.5006 0.5166 -0.8304 0.4729 -0.8265 0.4642 -0.8315 0.4747 0.4898 3.5942 1.0232 1.0123 1.0443 1.8812 0.7533 0.7052 0.7749 0.7658 0.7646 1.7176 0.7606 1.7644 0.7609 0.7735 0.7561 1.7439 0.7612 1.7314 0.7681 1.7402 0.7707 0.7460 3.5942 1.0232 1.0123 1.0443 1.8812 0.7533 0.7052 0.7749 0.7658 0.7646 1.7176 0.7606 1.7644 0.7609 0.7735 0.7561 1.7439 0.7612 1.7314 0.7681 1.7402 0.7707 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9471 0.8364 0.9905 0.7336 0.1295 0.3738 0.7323 0.6194 0.3229 0.7641 0.7450 0.7619 0.7563 0.5838 0.5353 0.5370 0.2214 0.1852 0.2177 0.7585 0.7667 0.7348 0 1 0 2 0 3 0 4 2 5 4 6 4 22 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 -0.007788670 -781.983233074319 1.83145 -1.03726 0.79419 0.86057 -0.60103 0.25954 5.55951 -4.66366 0.89585 1.22501 3.11372 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1192,-.1613,-.6648;.0535,-1.1328,.329;-1.0655,-.1879,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4374,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8903;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4337,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.7191843912 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 1.861e-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 0.040 sec Total time needed 0.048 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1192,-.1613,-.6648;.0535,-1.1328,.329;-1.0655,-.1879,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4374,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8903;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4337,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; -782.04697518 671.71918439 -1453.76615958 -2408.60850129 954.84234172 -1559.37375002 777.32677483 2.00607235 46.000014126986 46.000014126986 92.000028253971 -49.267330326589 -4.186711141034 -53.454041467622 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7878 -685.3675 -685.2652 -536.0464 -535.2167 -535.1837 -535.1631 -535.0899 -534.7544 -196.1370 -39.5468 -38.3241 -38.0577 -36.5367 -35.7336 -35.1503 -34.9633 -34.9225 -34.5465 -22.0489 -21.9217 -21.6380 -21.4203 -21.1656 -20.9663 -20.8937 -20.5699 -19.9124 -19.0705 -18.9935 -17.9895 -17.5990 -16.8634 -16.7433 -16.6782 -16.4767 -16.2830 -16.0528 -15.8073 -15.7454 -15.2836 -15.1154 -14.9454 -14.8163 -14.7097 -14.5221 -1.0819 -0.7378 -0.3741 0.0734 0.6292 1.5516 1.6619 1.7118 2.0779 3.7674 4.0676 4.5062 4.7883 5.3134 5.6043 5.8026 6.8962 7.9494 9.3328 9.4930 11.1835 16.3939 17.8053 17.9600 18.2744 18.9457 19.2495 19.4992 20.1927 20.6219 20.8865 21.7003 21.9180 22.0024 22.3931 22.5308 22.8126 23.0820 23.7802 24.6559 24.9340 25.4720 26.3536 26.6030 26.9205 27.3465 27.6569 28.0081 28.3469 28.5184 28.6472 28.7420 29.1620 29.8243 30.2541 30.4689 30.8117 31.2187 31.5282 31.7173 32.3487 32.9499 33.5921 33.8961 34.2543 34.8585 36.4128 38.1030 38.1677 41.5059 41.7470 41.9210 42.2894 43.1079 43.2226 43.4098 43.5530 43.7202 43.8304 43.9205 44.0032 44.2315 44.3527 44.4756 45.0058 45.1468 45.3536 45.5729 45.7860 46.0433 46.3556 47.0694 47.8110 48.3191 48.7116 49.0365 49.2700 52.7146 56.7477 59.8713 61.0650 61.2584 61.2821 63.2949 64.4747 65.0106 66.0807 67.2843 68.1270 68.5590 68.7331 69.0360 72.2270 73.4582 74.3808 77.4169 78.4613 84.3498 85.2607 85.2900 266.8666 683.3671 683.6164 686.8613 689.4855 692.6383 693.5694 886.4981 887.0020 895.6079 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744050 -0.385005 -0.401335 -0.366453 -0.760886 0.518707 0.545010 0.460112 0.475247 0.469373 -0.865074 0.474658 -0.851752 0.513168 0.500522 0.516566 -0.830484 0.472950 -0.826450 0.464187 -0.831600 0.474702 0.489787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2560 9.3850 9.4013 9.3665 8.7609 0.4813 0.4550 0.5399 0.5248 0.5306 8.8651 0.5253 8.8518 0.4868 0.4995 0.4834 8.8305 0.5270 8.8265 0.5358 8.8316 0.5253 0.5102 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 1.0000 0.7440 -0.3850 -0.4013 -0.3665 -0.7609 0.5187 0.5450 0.4601 0.4752 0.4694 -0.8651 0.4747 -0.8518 0.5132 0.5005 0.5166 -0.8305 0.4730 -0.8265 0.4642 -0.8316 0.4747 0.4898 3.5944 1.0235 1.0127 1.0446 1.8810 0.7532 0.7052 0.7749 0.7658 0.7646 1.7174 0.7606 1.7642 0.7610 0.7735 0.7560 1.7437 0.7612 1.7314 0.7681 1.7401 0.7708 0.7460 3.5944 1.0235 1.0127 1.0446 1.8810 0.7532 0.7052 0.7749 0.7658 0.7646 1.7174 0.7606 1.7642 0.7610 0.7735 0.7560 1.7437 0.7612 1.7314 0.7681 1.7401 0.7708 0.7460 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9473 0.8365 0.9906 0.7331 0.1298 0.3742 0.7323 0.6191 0.3226 0.7642 0.7448 0.7619 0.7564 0.5838 0.5352 0.5370 0.2215 0.1851 0.2177 0.7584 0.7667 0.7346 0 1 0 2 0 3 0 4 2 5 4 6 4 22 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 -0.007791356 -781.983233330355 1.85039 -1.04733 0.80306 0.85558 -0.59917 0.25641 5.55954 -4.66105 0.89849 1.23204 3.13160 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1192,-.1613,-.6648;.0535,-1.1328,.329;-1.0655,-.1879,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4374,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8903;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4337,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.7191843912 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 1.861e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1192,-.1613,-.6648;.0535,-1.1328,.329;-1.0655,-.1879,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4374,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8903;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4337,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; -782.04697551 671.71918439 -1453.76615990 -2408.60849404 954.84233414 -1559.37378601 777.32681050 2.00607230 46.000014126482 46.000014126482 92.000028252963 -49.267330727250 -4.186710988586 -53.454041715837 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.9893 -17.5990 -16.8635 -16.7433 -16.6783 -16.4770 -16.2830 -16.0531 -15.8079 -15.7456 -15.2839 -15.1152 -14.9438 -14.8162 -14.7099 -14.5232 -1.0818 -0.7378 -0.3739 0.0733 0.6292 1.5516 1.6618 1.7121 2.0777 3.7674 4.0676 4.5061 4.7881 5.3132 5.6042 5.8028 6.8962 7.9492 9.3327 9.4928 11.1832 16.3939 17.8053 17.9601 18.2746 18.9457 19.2495 19.4992 20.1927 20.6221 20.8864 21.7002 21.9185 22.0027 22.3928 22.5308 22.8130 23.0822 23.7801 24.6557 24.9341 25.4719 26.3535 26.6033 26.9208 27.3464 27.6565 28.0083 28.3464 28.5185 28.6471 28.7423 29.1621 29.8241 30.2539 30.4687 30.8116 31.2187 31.5282 31.7171 32.3485 32.9498 33.5920 33.8960 34.2541 34.8583 36.4127 38.1027 38.1675 41.5058 41.7467 41.9208 42.2893 43.1082 43.2228 43.4098 43.5535 43.7211 43.8310 43.9209 44.0028 44.2309 44.3526 44.4752 45.0059 45.1467 45.3538 45.5725 45.7864 46.0431 46.3557 47.0695 47.8107 48.3189 48.7119 49.0366 49.2698 52.7144 56.7474 59.8710 61.0660 61.2584 61.2815 63.2947 64.4745 65.0110 66.0806 67.2843 68.1278 68.5585 68.7331 69.0358 72.2272 73.4582 74.3809 77.4166 78.4613 84.3495 85.2605 85.2896 266.8665 683.3690 683.6145 686.8633 689.4843 692.6389 693.5697 886.4971 887.0014 895.6072 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744071 -0.385001 -0.401345 -0.366462 -0.760913 0.518708 0.545010 0.460130 0.475220 0.469372 -0.865040 0.474645 -0.851752 0.513158 0.500519 0.516564 -0.830417 0.472923 -0.826499 0.464207 -0.831599 0.474703 0.489796 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2559 9.3850 9.4013 9.3665 8.7609 0.4813 0.4550 0.5399 0.5248 0.5306 8.8650 0.5254 8.8518 0.4868 0.4995 0.4834 8.8304 0.5271 8.8265 0.5358 8.8316 0.5253 0.5102 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 1.0000 0.7441 -0.3850 -0.4013 -0.3665 -0.7609 0.5187 0.5450 0.4601 0.4752 0.4694 -0.8650 0.4746 -0.8518 0.5132 0.5005 0.5166 -0.8304 0.4729 -0.8265 0.4642 -0.8316 0.4747 0.4898 3.5943 1.0235 1.0127 1.0446 1.8810 0.7532 0.7052 0.7749 0.7658 0.7646 1.7174 0.7607 1.7642 0.7610 0.7735 0.7560 1.7438 0.7612 1.7313 0.7681 1.7401 0.7708 0.7460 3.5943 1.0235 1.0127 1.0446 1.8810 0.7532 0.7052 0.7749 0.7658 0.7646 1.7174 0.7607 1.7642 0.7610 0.7735 0.7560 1.7438 0.7612 1.7313 0.7681 1.7401 0.7708 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9473 0.8365 0.9906 0.7331 0.1298 0.3742 0.7323 0.6191 0.3226 0.7642 0.7448 0.7619 0.7564 0.5839 0.5352 0.5370 0.2215 0.1851 0.2177 0.7585 0.7667 0.7346 0 1 0 2 0 3 0 4 2 5 4 6 4 22 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 -0.007791356 -781.983233655338 1.85039 -1.04739 0.80300 0.85558 -0.59921 0.25637 5.55954 -4.66105 0.89849 1.23200 3.13149