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:.202,-.4753,-.3971;-.6318,.3566,-1.1998;1.0166,.2993,.3908;-.6084,-1.3228,.3477;1.0622,-1.2816,-1.314;-1.9551,.9024,-.654;2.245,-1.2636,-1.2868;3.3372,.1977,1.4119;-2.5791,3.6112,1.7853;-4.0101,-1.2696,1.3092;3.4415,-1.2496,-1.2317;3.8455,-.75,-1.9503;-2.8128,1.154,-.2025;-2.7354,2.0681,.2379;3.7572,-.8623,-.3502;-3.0576,.4121,.4748;-2.5984,3.4566,.8369;-3.0708,4.1923,.4371;4.107,-.2008,.9941;4.5683,-.7063,1.6687;-3.265,-.6766,1.4456;-2.4674,-1.2206,1.4602;.6804,-2.1056,-1.634; 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 654.4185120770 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 1.929e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.202,-.4753,-.3971;-.6318,.3566,-1.1998;1.0166,.2993,.3908;-.6084,-1.3228,.3477;1.0622,-1.2816,-1.314;-1.9551,.9024,-.654;2.245,-1.2636,-1.2868;3.3372,.1977,1.4119;-2.5791,3.6112,1.7853;-4.0101,-1.2696,1.3092;3.4415,-1.2496,-1.2317;3.8455,-.75,-1.9503;-2.8128,1.154,-.2025;-2.7354,2.0681,.2379;3.7572,-.8623,-.3502;-3.0576,.4121,.4748;-2.5984,3.4566,.8369;-3.0708,4.1923,.4371;4.107,-.2008,.9941;4.5683,-.7063,1.6687;-3.265,-.6766,1.4456;-2.4674,-1.2206,1.4602;.6804,-2.1056,-1.634; -782.04955560 654.41851208 -1436.46806767 -2374.77802974 938.30996206 -1559.38106330 777.33150770 2.00606954 45.999982481738 45.999982481738 91.999964963475 -49.271081323676 -4.188237823613 -53.459319147289 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 -685.4497 -685.1130 -684.9446 -535.7695 -535.1140 -535.0398 -534.9763 -534.7733 -534.5694 -195.8320 -39.2244 -37.9902 -37.8203 -36.2305 -35.5887 -35.0269 -34.8339 -34.6293 -34.3141 -22.0017 -21.8017 -21.4838 -21.1287 -21.0327 -20.8622 -20.7202 -20.3831 -19.5909 -18.8848 -18.5910 -17.7374 -17.3537 -16.7061 -16.4752 -16.4096 -16.2784 -15.9543 -15.7145 -15.6357 -15.3864 -15.0075 -14.8819 -14.8175 -14.7143 -14.4397 -14.3364 -0.7917 -0.5420 -0.2469 0.3144 0.8107 1.7436 1.8522 2.1191 2.1746 4.2443 4.3547 4.5047 4.7953 5.6213 5.9775 6.2236 7.0527 8.3423 8.9501 10.4848 11.4391 16.9222 17.9264 18.2389 18.5612 18.6383 19.0854 19.6637 19.7805 20.7320 21.0635 21.7399 21.9271 22.1872 22.4722 22.6548 22.8317 23.3782 23.7625 24.1739 25.0933 25.8794 26.5319 26.7814 27.1977 27.4166 27.7660 28.1131 28.5130 28.6474 29.0155 29.3733 29.6543 29.9515 30.2888 30.5781 31.0923 31.6059 31.7573 32.0889 32.6512 33.5487 33.8405 34.1516 34.3948 36.0330 36.3824 37.1829 39.5298 41.6076 41.8735 42.1421 42.5661 43.1266 43.5252 43.6890 43.8537 43.9058 43.9746 44.0630 44.1315 44.2650 44.4690 44.6322 45.1456 45.4618 45.6320 45.7763 45.8502 46.5938 46.9370 47.2490 47.5381 48.6794 48.7822 49.3350 49.8000 52.2661 56.8742 60.6785 61.1549 61.4878 61.5192 62.6287 64.3822 65.0678 66.7732 67.9882 68.2943 68.7850 69.8447 70.1230 72.9298 74.4024 76.0649 78.0594 78.7696 83.9571 85.2851 85.7351 266.9940 683.5800 684.0265 686.9112 689.8635 693.2176 694.0052 886.7024 887.3974 895.2242 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 0.763699 -0.401420 -0.364300 -0.386330 -0.765717 0.529887 0.544532 0.467287 0.469052 0.468506 -0.859648 0.475915 -0.876962 0.514502 0.504665 0.511048 -0.828856 0.471433 -0.827905 0.463747 -0.834553 0.477934 0.483485 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 4.2363 9.4014 9.3643 9.3863 8.7657 0.4701 0.4555 0.5327 0.5309 0.5315 8.8596 0.5241 8.8770 0.4855 0.4953 0.4890 8.8289 0.5286 8.8279 0.5363 8.8346 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7657 0.5299 0.5445 0.4673 0.4691 0.4685 -0.8596 0.4759 -0.8770 0.5145 0.5047 0.5110 -0.8289 0.4714 -0.8279 0.4637 -0.8346 0.4779 0.4835 3.5588 1.0113 1.0464 1.0234 1.8693 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7639 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 3.5588 1.0113 1.0464 1.0234 1.8693 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7639 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8112 0.9925 0.9410 0.7503 0.1598 0.3414 0.7375 0.5762 0.3550 0.7530 0.7621 0.7630 0.7553 0.5660 0.5547 0.5281 0.2029 0.1988 0.2324 0.7600 0.7668 0.7254 0 1 0 2 0 3 0 4 1 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 -0.007364852 -781.985196089487 -1.07349 0.42426 -0.64923 3.77244 -3.19283 0.57962 3.54787 -2.61329 0.93458 1.27706 3.24604 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:.202,-.4752,-.3973;-.6319,.3563,-1.2002;1.0166,.2996,.3904;-.6082,-1.3226,.3478;1.0622,-1.2817,-1.314;-1.955,.9023,-.6543;2.245,-1.2639,-1.2869;3.3369,.1982,1.4115;-2.5775,3.6104,1.7852;-4.0104,-1.2693,1.3092;3.4417,-1.2496,-1.2316;3.8458,-.7502,-1.9502;-2.8126,1.1541,-.2028;-2.7351,2.0681,.2378;3.7571,-.8624,-.3501;-3.0576,.4122,.4744;-2.5979,3.4565,.8369;-3.0718,4.1919,.4383;4.1067,-.2005,.9941;4.5677,-.7059,1.669;-3.2652,-.6764,1.4455;-2.4678,-1.2206,1.4605;.6805,-2.1058,-1.6336; 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 654.4230828210 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 1.929e-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 0.023 sec Total time needed 0.141 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:.202,-.4752,-.3973;-.6319,.3563,-1.2002;1.0166,.2996,.3904;-.6082,-1.3226,.3478;1.0622,-1.2817,-1.314;-1.955,.9023,-.6543;2.245,-1.2639,-1.2869;3.3369,.1982,1.4115;-2.5775,3.6104,1.7852;-4.0104,-1.2693,1.3092;3.4417,-1.2496,-1.2316;3.8458,-.7502,-1.9502;-2.8126,1.1541,-.2028;-2.7351,2.0681,.2378;3.7571,-.8624,-.3501;-3.0576,.4122,.4744;-2.5979,3.4565,.8369;-3.0718,4.1919,.4383;4.1067,-.2005,.9941;4.5677,-.7059,1.669;-3.2652,-.6764,1.4455;-2.4678,-1.2206,1.4605;.6805,-2.1058,-1.6336; -782.04957243 654.42308282 -1436.47265526 -2374.78657016 938.31391490 -1559.38186931 777.33229687 2.00606854 45.999982438281 45.999982438281 91.999964876562 -49.271105386408 -4.188239022595 -53.459344409003 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 -685.4498 -685.1123 -684.9450 -535.7703 -535.1125 -535.0424 -534.9771 -534.7751 -534.5721 -195.8323 -39.2243 -37.9902 -37.8202 -36.2311 -35.5881 -35.0289 -34.8351 -34.6308 -34.3150 -22.0024 -21.8020 -21.4838 -21.1289 -21.0327 -20.8647 -20.7208 -20.3841 -19.5911 -18.8848 -18.5909 -17.7380 -17.3541 -16.7067 -16.4757 -16.4098 -16.2786 -15.9549 -15.7147 -15.6358 -15.3864 -15.0076 -14.8824 -14.8181 -14.7150 -14.4405 -14.3375 -0.7917 -0.5419 -0.2472 0.3144 0.8108 1.7441 1.8519 2.1190 2.1740 4.2438 4.3547 4.5042 4.7946 5.6214 5.9765 6.2235 7.0515 8.3426 8.9497 10.4843 11.4387 16.9233 17.9266 18.2384 18.5608 18.6376 19.0850 19.6623 19.7804 20.7314 21.0627 21.7410 21.9271 22.1875 22.4732 22.6552 22.8323 23.3776 23.7620 24.1734 25.0933 25.8791 26.5325 26.7806 27.1978 27.4160 27.7652 28.1126 28.5126 28.6469 29.0155 29.3723 29.6540 29.9515 30.2885 30.5778 31.0920 31.6057 31.7575 32.0888 32.6511 33.5485 33.8408 34.1513 34.3940 36.0329 36.3807 37.1815 39.5307 41.6073 41.8733 42.1411 42.5657 43.1265 43.5259 43.6892 43.8528 43.9041 43.9738 44.0616 44.1303 44.2641 44.4682 44.6314 45.1448 45.4615 45.6313 45.7758 45.8495 46.5931 46.9365 47.2480 47.5378 48.6788 48.7822 49.3347 49.7998 52.2658 56.8745 60.6789 61.1571 61.4870 61.5195 62.6278 64.3823 65.0670 66.7728 67.9922 68.2944 68.7862 69.8441 70.1223 72.9297 74.4019 76.0658 78.0595 78.7690 83.9564 85.2850 85.7341 266.9938 683.5785 684.0251 686.9093 689.8622 693.2167 694.0034 886.7022 887.3972 895.2240 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 0.763701 -0.401425 -0.364300 -0.386343 -0.765689 0.529897 0.544528 0.467285 0.469035 0.468507 -0.859662 0.475915 -0.876956 0.514500 0.504667 0.511046 -0.828852 0.471452 -0.827919 0.463750 -0.834555 0.477930 0.483488 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 4.2363 9.4014 9.3643 9.3863 8.7657 0.4701 0.4555 0.5327 0.5310 0.5315 8.8597 0.5241 8.8770 0.4855 0.4953 0.4890 8.8289 0.5285 8.8279 0.5363 8.8346 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7657 0.5299 0.5445 0.4673 0.4690 0.4685 -0.8597 0.4759 -0.8770 0.5145 0.5047 0.5110 -0.8289 0.4715 -0.8279 0.4637 -0.8346 0.4779 0.4835 3.5588 1.0113 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7639 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 3.5588 1.0113 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7639 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8111 0.9925 0.9410 0.7503 0.1598 0.3414 0.7375 0.5762 0.3550 0.7530 0.7621 0.7630 0.7553 0.5660 0.5547 0.5282 0.2029 0.1988 0.2323 0.7600 0.7668 0.7254 0 1 0 2 0 3 0 4 1 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 -0.007364913 -781.985216885247 -1.07407 0.42404 -0.65004 3.77078 -3.19241 0.57838 3.55058 -2.61446 0.93612 1.27804 3.24853 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:.2019,-.4752,-.3973;-.6318,.3564,-1.2003;1.0165,.2996,.3905;-.6084,-1.3226,.3477;1.0622,-1.2817,-1.3139;-1.955,.9021,-.6545;2.245,-1.2639,-1.2868;3.3365,.1984,1.4114;-2.5776,3.6099,1.7856;-4.0106,-1.2691,1.3094;3.4417,-1.2497,-1.2316;3.8459,-.7505,-1.9503;-2.8126,1.154,-.203;-2.7351,2.0679,.2376;3.7571,-.8622,-.3502;-3.0576,.4121,.4742;-2.5977,3.4561,.8373;-3.0705,4.1919,.4384;4.1064,-.2001,.9939;4.5675,-.7052,1.6689;-3.2654,-.6763,1.4456;-2.468,-1.2205,1.4605;.6806,-2.1058,-1.6335; 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 654.4329395435 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 1.929e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.221 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:.2019,-.4752,-.3973;-.6318,.3564,-1.2003;1.0165,.2996,.3905;-.6084,-1.3226,.3477;1.0622,-1.2817,-1.3139;-1.955,.9021,-.6545;2.245,-1.2639,-1.2868;3.3365,.1984,1.4114;-2.5776,3.6099,1.7856;-4.0106,-1.2691,1.3094;3.4417,-1.2497,-1.2316;3.8459,-.7505,-1.9503;-2.8126,1.154,-.203;-2.7351,2.0679,.2376;3.7571,-.8622,-.3502;-3.0576,.4121,.4742;-2.5977,3.4561,.8373;-3.0705,4.1919,.4384;4.1064,-.2001,.9939;4.5675,-.7052,1.6689;-3.2654,-.6763,1.4456;-2.468,-1.2205,1.4605;.6806,-2.1058,-1.6335; -782.04955369 654.43293954 -1436.48249323 -2374.80549081 938.32299758 -1559.38178720 777.33223351 2.00606860 45.999982368183 45.999982368183 91.999964736365 -49.271170250796 -4.188242742101 -53.459412992897 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 -685.4506 -685.1135 -684.9450 -535.7700 -535.1133 -535.0395 -534.9759 -534.7745 -534.5690 -195.8328 -39.2248 -37.9908 -37.8205 -36.2310 -35.5883 -35.0282 -34.8345 -34.6303 -34.3148 -22.0027 -21.8017 -21.4839 -21.1290 -21.0327 -20.8647 -20.7202 -20.3831 -19.5915 -18.8852 -18.5911 -17.7379 -17.3538 -16.7062 -16.4755 -16.4101 -16.2788 -15.9546 -15.7150 -15.6359 -15.3867 -15.0079 -14.8821 -14.8179 -14.7145 -14.4408 -14.3363 -0.7912 -0.5416 -0.2467 0.3145 0.8107 1.7448 1.8522 2.1197 2.1744 4.2436 4.3549 4.5044 4.7947 5.6212 5.9769 6.2234 7.0515 8.3424 8.9491 10.4841 11.4383 16.9235 17.9264 18.2378 18.5616 18.6383 19.0853 19.6631 19.7806 20.7320 21.0625 21.7416 21.9276 22.1872 22.4737 22.6557 22.8326 23.3785 23.7624 24.1739 25.0933 25.8790 26.5325 26.7807 27.1987 27.4164 27.7659 28.1128 28.5130 28.6473 29.0155 29.3726 29.6541 29.9517 30.2885 30.5776 31.0916 31.6056 31.7572 32.0888 32.6510 33.5493 33.8408 34.1517 34.3942 36.0330 36.3800 37.1816 39.5308 41.6069 41.8730 42.1406 42.5658 43.1266 43.5259 43.6894 43.8535 43.9045 43.9742 44.0628 44.1314 44.2646 44.4689 44.6321 45.1454 45.4614 45.6315 45.7759 45.8499 46.5931 46.9363 47.2478 47.5376 48.6798 48.7817 49.3343 49.7997 52.2655 56.8746 60.6780 61.1585 61.4879 61.5206 62.6270 64.3819 65.0674 66.7727 67.9938 68.2956 68.7878 69.8441 70.1224 72.9285 74.4053 76.0669 78.0594 78.7687 83.9555 85.2846 85.7336 266.9935 683.5804 684.0269 686.9113 689.8626 693.2178 694.0034 886.7013 887.3967 895.2231 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 0.763715 -0.401436 -0.364295 -0.386347 -0.765657 0.529906 0.544522 0.467279 0.469045 0.468497 -0.859674 0.475911 -0.876952 0.514507 0.504664 0.511032 -0.828848 0.471443 -0.827910 0.463733 -0.834541 0.477913 0.483494 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 4.2363 9.4014 9.3643 9.3863 8.7657 0.4701 0.4555 0.5327 0.5310 0.5315 8.8597 0.5241 8.8770 0.4855 0.4953 0.4890 8.8288 0.5286 8.8279 0.5363 8.8345 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7657 0.5299 0.5445 0.4673 0.4690 0.4685 -0.8597 0.4759 -0.8770 0.5145 0.5047 0.5110 -0.8288 0.4714 -0.8279 0.4637 -0.8345 0.4779 0.4835 3.5588 1.0113 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7640 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 3.5588 1.0113 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7640 1.7374 0.7618 1.7366 0.7687 1.7434 0.7718 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8111 0.9925 0.9410 0.7503 0.1599 0.3415 0.7375 0.5762 0.3550 0.7530 0.7621 0.7630 0.7553 0.5660 0.5547 0.5282 0.2029 0.1988 0.2323 0.7600 0.7668 0.7254 0 1 0 2 0 3 0 4 1 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 -0.007365116 -781.985196560968 -1.07311 0.42383 -0.64929 3.77096 -3.19213 0.57883 3.55026 -2.61492 0.93534 1.27729 3.24662 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:.2019,-.4753,-.3973;-.6318,.3564,-1.2004;1.0164,.2996,.3906;-.6085,-1.3226,.3477;1.0623,-1.2817,-1.3138;-1.9549,.9019,-.6548;2.2449,-1.2638,-1.2868;3.336,.199,1.4111;-2.5767,3.6093,1.7859;-4.0109,-1.2689,1.3093;3.4417,-1.25,-1.2316;3.8459,-.7508,-1.9503;-2.8125,1.154,-.2032;-2.7347,2.0678,.2375;3.7571,-.8622,-.3503;-3.0575,.4123,.474;-2.5971,3.4557,.8376;-3.0704,4.1914,.439;4.106,-.1996,.9938;4.567,-.7045,1.669;-3.2657,-.6761,1.4456;-2.4684,-1.2204,1.4606;.6807,-2.106,-1.6334; 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 654.4437722633 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 1.929e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.497 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:.2019,-.4753,-.3973;-.6318,.3564,-1.2004;1.0164,.2996,.3906;-.6085,-1.3226,.3477;1.0623,-1.2817,-1.3138;-1.9549,.9019,-.6548;2.2449,-1.2638,-1.2868;3.336,.199,1.4111;-2.5767,3.6093,1.7859;-4.0109,-1.2689,1.3093;3.4417,-1.25,-1.2316;3.8459,-.7508,-1.9503;-2.8125,1.154,-.2032;-2.7347,2.0678,.2375;3.7571,-.8622,-.3503;-3.0575,.4123,.474;-2.5971,3.4557,.8376;-3.0704,4.1914,.439;4.106,-.1996,.9938;4.567,-.7045,1.669;-3.2657,-.6761,1.4456;-2.4684,-1.2204,1.4606;.6807,-2.106,-1.6334; -782.04956169 654.44377226 -1436.49333396 -2374.82658018 938.33324623 -1559.38171997 777.33215828 2.00606871 45.999982311455 45.999982311455 91.999964622911 -49.271136996245 -4.188240379063 -53.459377375308 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 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-17.3540 -16.7064 -16.4757 -16.4105 -16.2794 -15.9550 -15.7154 -15.6362 -15.3872 -15.0084 -14.8822 -14.8181 -14.7146 -14.4417 -14.3364 -0.7917 -0.5417 -0.2470 0.3142 0.8105 1.7443 1.8521 2.1196 2.1740 4.2432 4.3548 4.5039 4.7944 5.6204 5.9765 6.2227 7.0519 8.3414 8.9484 10.4839 11.4377 16.9240 17.9262 18.2371 18.5620 18.6380 19.0854 19.6626 19.7808 20.7322 21.0617 21.7417 21.9270 22.1864 22.4740 22.6556 22.8326 23.3780 23.7623 24.1739 25.0928 25.8784 26.5319 26.7801 27.1984 27.4160 27.7658 28.1121 28.5123 28.6476 29.0151 29.3723 29.6540 29.9515 30.2883 30.5777 31.0914 31.6053 31.7569 32.0886 32.6509 33.5500 33.8403 34.1519 34.3937 36.0328 36.3786 37.1811 39.5308 41.6063 41.8725 42.1400 42.5654 43.1266 43.5262 43.6895 43.8533 43.9042 43.9742 44.0625 44.1314 44.2642 44.4688 44.6319 45.1451 45.4609 45.6311 45.7755 45.8496 46.5923 46.9360 47.2475 47.5369 48.6802 48.7808 49.3333 49.7996 52.2650 56.8740 60.6764 61.1572 61.4872 61.5200 62.6260 64.3813 65.0679 66.7723 67.9922 68.2957 68.7872 69.8438 70.1218 72.9267 74.4072 76.0686 78.0585 78.7682 83.9547 85.2840 85.7331 266.9929 683.5795 684.0263 686.9108 689.8609 693.2178 694.0038 886.7014 887.3961 895.2227 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 0.763726 -0.401440 -0.364293 -0.386340 -0.765650 0.529914 0.544512 0.467279 0.469060 0.468493 -0.859661 0.475899 -0.876942 0.514507 0.504650 0.511015 -0.828855 0.471448 -0.827929 0.463731 -0.834537 0.477899 0.483514 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 4.2363 9.4014 9.3643 9.3863 8.7656 0.4701 0.4555 0.5327 0.5309 0.5315 8.8597 0.5241 8.8769 0.4855 0.4953 0.4890 8.8289 0.5286 8.8279 0.5363 8.8345 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7656 0.5299 0.5445 0.4673 0.4691 0.4685 -0.8597 0.4759 -0.8769 0.5145 0.5047 0.5110 -0.8289 0.4714 -0.8279 0.4637 -0.8345 0.4779 0.4835 3.5588 1.0112 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7640 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7511 3.5588 1.0112 1.0464 1.0233 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7697 0.7640 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8111 0.9925 0.9410 0.7503 0.1599 0.3415 0.7375 0.5761 0.3550 0.7530 0.7621 0.7630 0.7554 0.5661 0.5546 0.5283 0.2029 0.1988 0.2323 0.7600 0.7668 0.7254 0 1 0 2 0 3 0 4 1 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 -0.007365384 -781.985203213531 -1.07291 0.42342 -0.64949 3.77086 -3.19217 0.57868 3.55076 -2.61525 0.93551 1.27746 3.24704 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:.202,-.4753,-.3975;-.6317,.356,-1.201;1.0164,.2999,.3901;-.6084,-1.3224,.3477;1.0624,-1.2821,-1.3138;-1.9542,.9018,-.6553;2.2448,-1.2645,-1.2867;3.3345,.2006,1.4104;-2.5739,3.6074,1.7869;-4.012,-1.2681,1.3095;3.4419,-1.2502,-1.2315;3.846,-.7512,-1.9503;-2.8121,1.1538,-.2042;-2.7343,2.0675,.2371;3.7567,-.8619,-.3503;-3.0576,.4122,.4728;-2.5957,3.4545,.8383;-3.0693,4.1906,.4408;4.1049,-.198,.9937;4.5657,-.7025,1.6693;-3.2664,-.6756,1.4454;-2.4694,-1.2203,1.4609;.6809,-2.1066,-1.6328; 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 654.4711076292 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 1.930e-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 0.020 sec Total time needed 0.027 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:.202,-.4753,-.3975;-.6317,.356,-1.201;1.0164,.2999,.3901;-.6084,-1.3224,.3477;1.0624,-1.2821,-1.3138;-1.9542,.9018,-.6553;2.2448,-1.2645,-1.2867;3.3345,.2006,1.4104;-2.5739,3.6074,1.7869;-4.012,-1.2681,1.3095;3.4419,-1.2502,-1.2315;3.846,-.7512,-1.9503;-2.8121,1.1538,-.2042;-2.7343,2.0675,.2371;3.7567,-.8619,-.3503;-3.0576,.4122,.4728;-2.5957,3.4545,.8383;-3.0693,4.1906,.4408;4.1049,-.198,.9937;4.5657,-.7025,1.6693;-3.2664,-.6756,1.4454;-2.4694,-1.2203,1.4609;.6809,-2.1066,-1.6328; -782.04955311 654.47110763 -1436.52066074 -2374.87979046 938.35912972 -1559.38135761 777.33180449 2.00606916 45.999982146155 45.999982146155 91.999964292310 -49.271115928940 -4.188236737478 -53.459352666418 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 -685.4524 -685.1136 -684.9477 -535.7699 -535.1116 -535.0410 -534.9752 -534.7781 -534.5679 -195.8346 -39.2264 -37.9923 -37.8222 -36.2313 -35.5877 -35.0280 -34.8342 -34.6305 -34.3150 -22.0036 -21.8013 -21.4843 -21.1292 -21.0319 -20.8655 -20.7200 -20.3817 -19.5927 -18.8862 -18.5925 -17.7389 -17.3539 -16.7061 -16.4753 -16.4113 -16.2803 -15.9549 -15.7164 -15.6366 -15.3881 -15.0093 -14.8820 -14.8182 -14.7146 -14.4432 -14.3349 -0.7924 -0.5413 -0.2476 0.3141 0.8105 1.7433 1.8522 2.1203 2.1733 4.2431 4.3548 4.5027 4.7931 5.6199 5.9760 6.2241 7.0500 8.3405 8.9474 10.4830 11.4367 16.9261 17.9256 18.2352 18.5625 18.6376 19.0856 19.6614 19.7815 20.7337 21.0608 21.7424 21.9261 22.1853 22.4753 22.6559 22.8335 23.3780 23.7626 24.1743 25.0926 25.8777 26.5337 26.7786 27.1986 27.4155 27.7648 28.1127 28.5118 28.6478 29.0146 29.3722 29.6529 29.9524 30.2871 30.5773 31.0902 31.6043 31.7571 32.0886 32.6503 33.5512 33.8408 34.1522 34.3925 36.0334 36.3748 37.1785 39.5344 41.6053 41.8714 42.1389 42.5654 43.1267 43.5269 43.6904 43.8531 43.9036 43.9741 44.0630 44.1322 44.2641 44.4698 44.6329 45.1453 45.4601 45.6306 45.7749 45.8497 46.5908 46.9346 47.2462 47.5365 48.6815 48.7822 49.3343 49.8001 52.2638 56.8714 60.6748 61.1556 61.4856 61.5202 62.6239 64.3820 65.0671 66.7714 67.9898 68.2960 68.7885 69.8426 70.1211 72.9233 74.4120 76.0744 78.0567 78.7673 83.9545 85.2826 85.7323 266.9916 683.5796 684.0273 686.9103 689.8605 693.2193 694.0019 886.7013 887.3953 895.2219 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 0.763748 -0.401440 -0.364286 -0.386321 -0.765614 0.529941 0.544490 0.467258 0.469073 0.468479 -0.859677 0.475890 -0.876918 0.514498 0.504626 0.510988 -0.828860 0.471465 -0.827931 0.463709 -0.834527 0.477875 0.483535 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 4.2363 9.4014 9.3643 9.3863 8.7656 0.4701 0.4555 0.5327 0.5309 0.5315 8.8597 0.5241 8.8769 0.4855 0.4954 0.4890 8.8289 0.5285 8.8279 0.5363 8.8345 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7656 0.5299 0.5445 0.4673 0.4691 0.4685 -0.8597 0.4759 -0.8769 0.5145 0.5046 0.5110 -0.8289 0.4715 -0.8279 0.4637 -0.8345 0.4779 0.4835 3.5587 1.0112 1.0465 1.0233 1.8695 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7698 0.7640 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 3.5587 1.0112 1.0465 1.0233 1.8695 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7595 1.7243 0.7614 0.7698 0.7640 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.9925 0.9411 0.7502 0.1599 0.3416 0.7375 0.5760 0.3549 0.7529 0.7621 0.7630 0.7554 0.5662 0.5546 0.5284 0.2030 0.1988 0.2322 0.7600 0.7668 0.7255 0 1 0 2 0 3 0 4 1 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 -0.007365909 -781.985194273664 -1.07375 0.42322 -0.65054 3.77049 -3.19221 0.57828 3.55467 -2.61713 0.93754 1.27929 3.25170 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:.2019,-.4754,-.3974;-.6318,.3561,-1.2008;1.0163,.2997,.3902;-.6084,-1.3226,.3476;1.0623,-1.2821,-1.3138;-1.9547,.9015,-.6555;2.2447,-1.2644,-1.2867;3.335,.2005,1.4105;-2.5749,3.6079,1.7866;-4.0117,-1.2684,1.3093;3.4417,-1.25,-1.2314;3.846,-.7511,-1.9502;-2.8122,1.154,-.2038;-2.7337,2.0675,.2375;3.7567,-.8619,-.3502;-3.0576,.4123,.4732;-2.5956,3.4549,.8382;-3.0694,4.1907,.4403;4.1052,-.1982,.9937;4.5659,-.7029,1.6693;-3.2663,-.6758,1.4454;-2.4692,-1.2204,1.4608;.6808,-2.1065,-1.633; 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 654.4654541069 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 1.930e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 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:.2019,-.4754,-.3974;-.6318,.3561,-1.2008;1.0163,.2997,.3902;-.6084,-1.3226,.3476;1.0623,-1.2821,-1.3138;-1.9547,.9015,-.6555;2.2447,-1.2644,-1.2867;3.335,.2005,1.4105;-2.5749,3.6079,1.7866;-4.0117,-1.2684,1.3093;3.4417,-1.25,-1.2314;3.846,-.7511,-1.9502;-2.8122,1.154,-.2038;-2.7337,2.0675,.2375;3.7567,-.8619,-.3502;-3.0576,.4123,.4732;-2.5956,3.4549,.8382;-3.0694,4.1907,.4403;4.1052,-.1982,.9937;4.5659,-.7029,1.6693;-3.2663,-.6758,1.4454;-2.4692,-1.2204,1.4608;.6808,-2.1065,-1.633; -782.04957018 654.46545411 -1436.51502429 -2374.86860310 938.35357881 -1559.38194402 777.33237384 2.00606844 45.999982244734 45.999982244734 91.999964489468 -49.271117412962 -4.188237238386 -53.459354651348 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 -685.4525 -685.1149 -684.9463 -535.7707 -535.1122 -535.0424 -534.9772 -534.7764 -534.5701 -195.8348 -39.2266 -37.9927 -37.8220 -36.2319 -35.5876 -35.0291 -34.8350 -34.6308 -34.3151 -22.0039 -21.8018 -21.4844 -21.1293 -21.0320 -20.8660 -20.7204 -20.3825 -19.5928 -18.8867 -18.5925 -17.7391 -17.3541 -16.7070 -16.4762 -16.4116 -16.2803 -15.9556 -15.7165 -15.6366 -15.3879 -15.0094 -14.8825 -14.8185 -14.7150 -14.4428 -14.3357 -0.7924 -0.5412 -0.2476 0.3143 0.8105 1.7435 1.8518 2.1203 2.1731 4.2423 4.3550 4.5031 4.7934 5.6197 5.9753 6.2222 7.0506 8.3401 8.9474 10.4832 11.4367 16.9248 17.9259 18.2356 18.5618 18.6368 19.0861 19.6613 19.7815 20.7332 21.0603 21.7428 21.9265 22.1858 22.4749 22.6560 22.8332 23.3771 23.7625 24.1745 25.0926 25.8777 26.5329 26.7790 27.1979 27.4155 27.7653 28.1114 28.5112 28.6476 29.0145 29.3712 29.6533 29.9522 30.2870 30.5775 31.0908 31.6046 31.7566 32.0883 32.6503 33.5505 33.8400 34.1520 34.3922 36.0331 36.3758 37.1789 39.5320 41.6057 41.8714 42.1387 42.5645 43.1269 43.5269 43.6901 43.8524 43.9033 43.9738 44.0616 44.1313 44.2635 44.4691 44.6322 45.1446 45.4600 45.6302 45.7747 45.8493 46.5905 46.9354 47.2469 47.5368 48.6802 48.7823 49.3323 49.7998 52.2640 56.8712 60.6753 61.1564 61.4857 61.5204 62.6245 64.3815 65.0671 66.7708 67.9914 68.2956 68.7888 69.8429 70.1206 72.9247 74.4088 76.0715 78.0566 78.7682 83.9540 85.2826 85.7324 266.9918 683.5781 684.0262 686.9089 689.8608 693.2173 694.0023 886.7007 887.3956 895.2221 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 0.763741 -0.401449 -0.364280 -0.386300 -0.765628 0.529934 0.544490 0.467271 0.469081 0.468487 -0.859673 0.475891 -0.876908 0.514501 0.504622 0.510981 -0.828857 0.471457 -0.827938 0.463705 -0.834517 0.477861 0.483529 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 4.2363 9.4014 9.3643 9.3863 8.7656 0.4701 0.4555 0.5327 0.5309 0.5315 8.8597 0.5241 8.8769 0.4855 0.4954 0.4890 8.8289 0.5285 8.8279 0.5363 8.8345 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7656 0.5299 0.5445 0.4673 0.4691 0.4685 -0.8597 0.4759 -0.8769 0.5145 0.5046 0.5110 -0.8289 0.4715 -0.8279 0.4637 -0.8345 0.4779 0.4835 3.5587 1.0112 1.0465 1.0234 1.8695 0.7429 0.7047 0.7722 0.7640 0.7651 1.7252 0.7595 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 3.5587 1.0112 1.0465 1.0234 1.8695 0.7429 0.7047 0.7722 0.7640 0.7651 1.7252 0.7595 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.9925 0.9411 0.7502 0.1599 0.3416 0.7375 0.5761 0.3549 0.7529 0.7621 0.7630 0.7554 0.5662 0.5546 0.5284 0.2030 0.1988 0.2322 0.7600 0.7668 0.7256 0 1 0 2 0 3 0 4 1 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 -0.007365778 -781.985212486338 -1.07352 0.42247 -0.65105 3.77108 -3.19291 0.57818 3.55340 -2.61685 0.93654 1.27878 3.25039 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:.2018,-.4755,-.3975;-.6318,.3559,-1.201;1.0161,.2997,.3902;-.6086,-1.3226,.3476;1.0623,-1.2822,-1.3138;-1.9547,.9014,-.6556;2.2447,-1.2641,-1.2867;3.3346,.2009,1.4102;-2.5737,3.6074,1.7867;-4.012,-1.2683,1.3092;3.4417,-1.2501,-1.2313;3.8461,-.7515,-1.9503;-2.8121,1.1539,-.204;-2.7336,2.0675,.2373;3.7567,-.8616,-.3502;-3.0576,.4124,.4732;-2.5952,3.4547,.8383;-3.0691,4.1907,.441;4.1049,-.1978,.9937;4.5657,-.7021,1.6694;-3.2665,-.6758,1.4453;-2.4695,-1.2206,1.4608;.6809,-2.1067,-1.6329; 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 654.4735992284 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 1.929e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.056 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:.2018,-.4755,-.3975;-.6318,.3559,-1.201;1.0161,.2997,.3902;-.6086,-1.3226,.3476;1.0623,-1.2822,-1.3138;-1.9547,.9014,-.6556;2.2447,-1.2641,-1.2867;3.3346,.2009,1.4102;-2.5737,3.6074,1.7867;-4.012,-1.2683,1.3092;3.4417,-1.2501,-1.2313;3.8461,-.7515,-1.9503;-2.8121,1.1539,-.204;-2.7336,2.0675,.2373;3.7567,-.8616,-.3502;-3.0576,.4124,.4732;-2.5952,3.4547,.8383;-3.0691,4.1907,.441;4.1049,-.1978,.9937;4.5657,-.7021,1.6694;-3.2665,-.6758,1.4453;-2.4695,-1.2206,1.4608;.6809,-2.1067,-1.6329; -782.04955520 654.47359923 -1436.52315443 -2374.88433712 938.36118270 -1559.38191330 777.33235810 2.00606844 45.999982139849 45.999982139849 91.999964279699 -49.271168869652 -4.188240573731 -53.459409443383 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 -685.4525 -685.1138 -684.9481 -535.7705 -535.1108 -535.0414 -534.9751 -534.7783 -534.5680 -195.8349 -39.2268 -37.9927 -37.8225 -36.2317 -35.5874 -35.0290 -34.8346 -34.6308 -34.3151 -22.0038 -21.8016 -21.4847 -21.1292 -21.0319 -20.8661 -20.7199 -20.3821 -19.5929 -18.8867 -18.5929 -17.7391 -17.3539 -16.7066 -16.4759 -16.4117 -16.2806 -15.9554 -15.7165 -15.6365 -15.3883 -15.0096 -14.8823 -14.8185 -14.7144 -14.4433 -14.3350 -0.7923 -0.5411 -0.2473 0.3144 0.8105 1.7436 1.8521 2.1206 2.1733 4.2426 4.3550 4.5032 4.7932 5.6195 5.9755 6.2225 7.0518 8.3392 8.9472 10.4835 11.4368 16.9255 17.9259 18.2352 18.5628 18.6376 19.0863 19.6607 19.7817 20.7336 21.0603 21.7435 21.9267 22.1859 22.4756 22.6563 22.8332 23.3774 23.7626 24.1742 25.0926 25.8773 26.5321 26.7791 27.1983 27.4151 27.7653 28.1117 28.5124 28.6477 29.0148 29.3715 29.6533 29.9519 30.2876 30.5780 31.0906 31.6045 31.7567 32.0884 32.6501 33.5513 33.8400 34.1523 34.3922 36.0329 36.3749 37.1790 39.5322 41.6056 41.8714 42.1388 42.5648 43.1273 43.5275 43.6903 43.8532 43.9033 43.9742 44.0619 44.1316 44.2638 44.4696 44.6328 45.1448 45.4602 45.6304 45.7749 45.8496 46.5906 46.9363 47.2469 47.5367 48.6807 48.7814 49.3324 49.7999 52.2639 56.8707 60.6743 61.1569 61.4863 61.5212 62.6244 64.3818 65.0688 66.7710 67.9924 68.2966 68.7896 69.8428 70.1206 72.9241 74.4096 76.0726 78.0559 78.7682 83.9543 85.2825 85.7325 266.9917 683.5791 684.0278 686.9100 689.8601 693.2180 694.0038 886.7013 887.3952 895.2221 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 0.763742 -0.401444 -0.364286 -0.386277 -0.765645 0.529939 0.544493 0.467260 0.469069 0.468481 -0.859669 0.475875 -0.876904 0.514501 0.504615 0.510980 -0.828846 0.471462 -0.827934 0.463701 -0.834510 0.477853 0.483544 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 4.2363 9.4014 9.3643 9.3863 8.7656 0.4701 0.4555 0.5327 0.5309 0.5315 8.8597 0.5241 8.8769 0.4855 0.4954 0.4890 8.8288 0.5285 8.8279 0.5363 8.8345 0.5221 0.5165 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 0.7637 -0.4014 -0.3643 -0.3863 -0.7656 0.5299 0.5445 0.4673 0.4691 0.4685 -0.8597 0.4759 -0.8769 0.5145 0.5046 0.5110 -0.8288 0.4715 -0.8279 0.4637 -0.8345 0.4779 0.4835 3.5587 1.0112 1.0465 1.0234 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7596 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 3.5587 1.0112 1.0465 1.0234 1.8694 0.7429 0.7047 0.7722 0.7641 0.7651 1.7252 0.7596 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.9925 0.9412 0.7502 0.1599 0.3416 0.7375 0.5760 0.3549 0.7529 0.7621 0.7630 0.7554 0.5662 0.5546 0.5284 0.2030 0.1987 0.2322 0.7600 0.7668 0.7256 0 1 0 2 0 3 0 4 1 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 -0.007365897 -781.985196806696 -1.07185 0.42147 -0.65038 3.77207 -3.19346 0.57861 3.55426 -2.61728 0.93698 1.27895 3.25084 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:.2017,-.4757,-.3976;-.6318,.3556,-1.2014;1.0161,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2826,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2022,1.4095;-2.5719,3.6063,1.7874;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5937,3.4542,.8388;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; 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 654.4896950200 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 1.930e-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 0.086 sec Total time needed 0.093 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:.2017,-.4757,-.3976;-.6318,.3556,-1.2014;1.0161,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2826,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2022,1.4095;-2.5719,3.6063,1.7874;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5937,3.4542,.8388;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; -782.04956037 654.48969502 -1436.53925539 -2374.91572180 938.37646641 -1559.38171365 777.33215328 2.00606871 45.999982079564 45.999982079564 91.999964159128 -49.271123817158 -4.188235427809 -53.459359244968 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 -685.4530 -685.1152 -684.9479 -535.7712 -535.1112 -535.0416 -534.9765 -534.7782 -534.5682 -195.8355 -39.2274 -37.9934 -37.8231 -36.2321 -35.5870 -35.0290 -34.8350 -34.6308 -34.3150 -22.0040 -21.8019 -21.4847 -21.1291 -21.0316 -20.8658 -20.7205 -20.3816 -19.5934 -18.8871 -18.5933 -17.7396 -17.3541 -16.7069 -16.4761 -16.4122 -16.2810 -15.9558 -15.7170 -15.6367 -15.3887 -15.0101 -14.8823 -14.8184 -14.7150 -14.4439 -14.3347 -0.7928 -0.5408 -0.2480 0.3142 0.8107 1.7431 1.8517 2.1207 2.1724 4.2421 4.3552 4.5021 4.7924 5.6191 5.9744 6.2221 7.0506 8.3382 8.9468 10.4830 11.4362 16.9264 17.9256 18.2344 18.5620 18.6363 19.0865 19.6598 19.7823 20.7344 21.0595 21.7440 21.9263 22.1855 22.4761 22.6565 22.8338 23.3765 23.7628 24.1749 25.0921 25.8770 26.5330 26.7779 27.1980 27.4144 27.7649 28.1114 28.5119 28.6475 29.0145 29.3713 29.6530 29.9527 30.2865 30.5775 31.0905 31.6040 31.7567 32.0881 32.6499 33.5520 33.8394 34.1526 34.3915 36.0325 36.3721 37.1771 39.5326 41.6048 41.8709 42.1382 42.5640 43.1274 43.5278 43.6905 43.8524 43.9031 43.9738 44.0612 44.1315 44.2635 44.4698 44.6329 45.1444 45.4599 45.6301 45.7746 45.8494 46.5898 46.9351 47.2461 47.5364 48.6807 48.7829 49.3318 49.7998 52.2632 56.8687 60.6738 61.1559 61.4848 61.5209 62.6229 64.3824 65.0674 66.7701 67.9914 68.2960 68.7897 69.8411 70.1190 72.9234 74.4099 76.0728 78.0544 78.7670 83.9541 85.2819 85.7323 266.9909 683.5782 684.0273 686.9085 689.8603 693.2172 694.0019 886.7011 887.3950 895.2218 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 0.763753 -0.401441 -0.364284 -0.386259 -0.765633 0.529951 0.544485 0.467247 0.469061 0.468480 -0.859694 0.475873 -0.876891 0.514493 0.504604 0.510976 -0.828819 0.471460 -0.827941 0.463696 -0.834515 0.477847 0.483551 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 4.2362 9.4014 9.3643 9.3863 8.7656 0.4700 0.4555 0.5328 0.5309 0.5315 8.8597 0.5241 8.8769 0.4855 0.4954 0.4890 8.8288 0.5285 8.8279 0.5363 8.8345 0.5222 0.5164 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 0.7638 -0.4014 -0.3643 -0.3863 -0.7656 0.5300 0.5445 0.4672 0.4691 0.4685 -0.8597 0.4759 -0.8769 0.5145 0.5046 0.5110 -0.8288 0.4715 -0.8279 0.4637 -0.8345 0.4778 0.4836 3.5587 1.0112 1.0465 1.0234 1.8695 0.7428 0.7047 0.7723 0.7641 0.7651 1.7252 0.7596 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 3.5587 1.0112 1.0465 1.0234 1.8695 0.7428 0.7047 0.7723 0.7641 0.7651 1.7252 0.7596 1.7244 0.7614 0.7698 0.7641 1.7374 0.7618 1.7365 0.7687 1.7434 0.7718 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.9924 0.9413 0.7501 0.1599 0.3417 0.7374 0.5760 0.3548 0.7529 0.7621 0.7630 0.7554 0.5662 0.5546 0.5285 0.2030 0.1987 0.2321 0.7600 0.7668 0.7256 0 1 0 2 0 3 0 4 1 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 -0.007366195 -781.985201307257 -1.07227 0.42032 -0.65195 3.77266 -3.19464 0.57802 3.55702 -2.61852 0.93850 1.28060 3.25502 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:.2017,-.4757,-.3976;-.6318,.3556,-1.2014;1.0161,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2826,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2022,1.4095;-2.5719,3.6063,1.7874;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5937,3.4542,.8388;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; 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 654.4896950200 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 1.930e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.062 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:.2017,-.4757,-.3976;-.6318,.3556,-1.2014;1.0161,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2826,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2022,1.4095;-2.5719,3.6063,1.7874;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5937,3.4542,.8388;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; -782.04956049 654.48969502 -1436.53925551 -2374.91566716 938.37641164 -1559.38175750 777.33219701 2.00606866 45.999982078625 45.999982078625 91.999964157251 -49.271124978476 -4.188235084803 -53.459360063280 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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