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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4665,-.0889,-.3301;.1464,-.7927,.6897;-1.517,.6621,.1336;.4692,.7376,-.9963;-.9527,-1.094,-1.3514;-1.932,-1.6451,-1.1101;1.9517,1.0656,-.5205;2.0374,-1.0719,1.595;3.2947,3.6806,1.6853;-3.6338,.0649,1.0589;2.8631,1.116,-.1294;3.0582,2.0398,.2564;-3.018,-2.185,-.8363;-3.5503,-1.6248,-.1865;2.9578,.352,.5703;-2.9386,-3.0769,-.4822;3.3655,3.4283,.7606;4.0954,3.9264,.3816;2.9386,-.7282,1.5394;3.5226,-1.4781,1.3901;-4.2148,-.6757,.8568;-5.0821,-.3068,.6701;-.9612,-.7594,-2.2564; 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 652.8953539632 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 1.942e-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 0.017 sec Total time needed 0.025 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4665,-.0889,-.3301;.1464,-.7927,.6897;-1.517,.6621,.1336;.4692,.7376,-.9963;-.9527,-1.094,-1.3514;-1.932,-1.6451,-1.1101;1.9517,1.0656,-.5205;2.0374,-1.0719,1.595;3.2947,3.6806,1.6853;-3.6338,.0649,1.0589;2.8631,1.116,-.1294;3.0582,2.0398,.2564;-3.018,-2.185,-.8363;-3.5503,-1.6248,-.1865;2.9578,.352,.5703;-2.9386,-3.0769,-.4822;3.3655,3.4283,.7606;4.0954,3.9264,.3816;2.9386,-.7282,1.5394;3.5226,-1.4781,1.3901;-4.2148,-.6757,.8568;-5.0821,-.3068,.6701;-.9612,-.7594,-2.2564; -782.05016886 652.89535396 -1434.94552282 -2371.54448511 936.59896229 -1559.38403521 777.33386635 2.00606728 45.999966921601 45.999966921601 91.999933843202 -49.269509456179 -4.187803136148 -53.457312592327 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 -685.7096 -685.2122 -684.9653 -535.9348 -535.1345 -535.1077 -535.0121 -534.8543 -534.3442 -195.9578 -39.4012 -38.2084 -37.8630 -36.4007 -35.4569 -35.1358 -34.9514 -34.6220 -34.1679 -22.1686 -21.9346 -21.3892 -21.2675 -20.9584 -20.8355 -20.8138 -20.1583 -19.6585 -18.9395 -18.8170 -17.7200 -17.4675 -16.8102 -16.6052 -16.5119 -16.2263 -16.0639 -15.8786 -15.6950 -15.4912 -15.1138 -14.9515 -14.8468 -14.8172 -14.4536 -14.1103 -0.8620 -0.4784 -0.2810 0.3697 0.8720 1.6422 1.6814 2.0623 2.3389 4.1520 4.3325 4.4551 4.8753 5.5839 5.9147 6.1020 7.0178 7.8256 9.5363 9.8996 11.4132 16.8543 18.0880 18.1894 18.4386 18.7359 19.1822 19.5987 19.9721 20.8400 21.2194 21.5191 21.8847 22.0417 22.5483 22.7449 23.0889 23.3646 23.7493 24.2928 24.7668 25.7030 26.3084 26.8380 27.0255 27.4562 27.8737 28.0992 28.5873 28.6923 28.7939 29.0938 29.4795 29.8836 30.0329 30.6882 31.2918 31.4961 31.7393 32.2046 32.5413 33.4019 34.0048 34.5154 34.8909 35.0962 36.6226 37.6430 38.8338 41.3859 41.7763 42.2044 42.4681 42.8885 43.5022 43.7155 43.8165 43.8199 43.8847 43.9760 44.0441 44.4063 44.5989 44.6776 45.1189 45.3318 45.5340 45.8995 46.0217 46.4114 46.5439 47.1450 47.7311 48.4820 48.9502 49.1111 49.6147 52.4651 56.2090 60.4085 61.0303 61.5636 61.7225 63.4186 65.1796 65.3367 66.6039 67.8600 68.1433 68.8406 69.1117 69.6040 72.6723 74.0107 75.3217 77.0040 78.6746 84.2745 85.3519 85.6734 266.8101 683.4759 684.1434 686.9119 689.8669 692.9591 693.9943 886.7118 887.5143 895.4240 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 0.758206 -0.373518 -0.356164 -0.403411 -0.761271 0.540415 0.524638 0.480901 0.471176 0.467318 -0.876174 0.516633 -0.866911 0.500419 0.512853 0.471382 -0.830268 0.473052 -0.835693 0.469957 -0.831171 0.461040 0.486590 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 4.2418 9.3735 9.3562 9.4034 8.7613 0.4596 0.4754 0.5191 0.5288 0.5327 8.8762 0.4834 8.8669 0.4996 0.4871 0.5286 8.8303 0.5269 8.8357 0.5300 8.8312 0.5390 0.5134 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 0.7582 -0.3735 -0.3562 -0.4034 -0.7613 0.5404 0.5246 0.4809 0.4712 0.4673 -0.8762 0.5166 -0.8669 0.5004 0.5129 0.4714 -0.8303 0.4731 -0.8357 0.4700 -0.8312 0.4610 0.4866 3.5651 1.0395 1.0604 1.0089 1.8799 0.7100 0.7483 0.7711 0.7623 0.7748 1.7224 0.7594 1.7127 0.7741 0.7608 0.7634 1.7375 0.7605 1.7446 0.7639 1.7315 0.7711 0.7478 3.5651 1.0395 1.0604 1.0089 1.8799 0.7100 0.7483 0.7711 0.7623 0.7748 1.7224 0.7594 1.7127 0.7741 0.7608 0.7634 1.7375 0.7605 1.7446 0.7639 1.7315 0.7711 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9541 1.0011 0.8233 0.7221 0.1424 0.3799 0.7363 0.3242 0.5976 0.7186 0.7601 0.7476 0.5484 0.5175 0.2065 0.5747 0.7591 0.1949 0.2401 0.7585 0.7617 0.7695 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007394391 -781.984827476644 4.02696 -2.70610 1.32086 0.12567 0.31697 0.44264 2.80788 -2.31680 0.49108 1.47708 3.75444 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9509,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0932,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; 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 652.9107808806 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 1.942e-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 0.016 sec Total time needed 0.024 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9509,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0932,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; -782.05017714 652.91078088 -1434.96095802 -2371.57509318 936.61413516 -1559.38428862 777.33411148 2.00606697 45.999966924897 45.999966924897 91.999933849794 -49.269525580614 -4.187804588402 -53.457330169016 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 -685.7090 -685.2116 -684.9657 -535.9358 -535.1360 -535.1072 -535.0133 -534.8538 -534.3438 -195.9582 -39.4009 -38.2079 -37.8632 -36.4014 -35.4569 -35.1373 -34.9523 -34.6220 -34.1674 -22.1684 -21.9344 -21.3902 -21.2674 -20.9601 -20.8353 -20.8139 -20.1580 -19.6581 -18.9393 -18.8169 -17.7218 -17.4669 -16.8103 -16.6051 -16.5115 -16.2261 -16.0642 -15.8787 -15.6948 -15.4908 -15.1138 -14.9529 -14.8474 -14.8173 -14.4537 -14.1099 -0.8623 -0.4781 -0.2811 0.3698 0.8728 1.6424 1.6810 2.0618 2.3393 4.1514 4.3334 4.4536 4.8748 5.5852 5.9139 6.1028 7.0175 7.8262 9.5354 9.8993 11.4127 16.8542 18.0878 18.1884 18.4388 18.7356 19.1822 19.5989 19.9722 20.8408 21.2201 21.5179 21.8859 22.0417 22.5486 22.7451 23.0898 23.3664 23.7499 24.2930 24.7676 25.7034 26.3067 26.8360 27.0252 27.4556 27.8743 28.1021 28.5866 28.6911 28.7971 29.0921 29.4819 29.8822 30.0326 30.6886 31.2906 31.4970 31.7366 32.2044 32.5411 33.4027 34.0047 34.5151 34.8946 35.0952 36.6197 37.6422 38.8347 41.3845 41.7768 42.2029 42.4677 42.8872 43.5026 43.7151 43.8166 43.8185 43.8839 43.9760 44.0414 44.4070 44.5985 44.6777 45.1195 45.3325 45.5340 45.9000 46.0224 46.4120 46.5423 47.1448 47.7304 48.4845 48.9511 49.1118 49.6147 52.4643 56.2088 60.4060 61.0313 61.5623 61.7227 63.4190 65.1788 65.3356 66.6057 67.8623 68.1426 68.8419 69.1112 69.6013 72.6728 74.0148 75.3192 77.0012 78.6753 84.2756 85.3521 85.6718 266.8086 683.4764 684.1437 686.9129 689.8667 692.9602 693.9946 886.7124 887.5131 895.4235 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 0.758211 -0.373511 -0.356208 -0.403393 -0.761247 0.540426 0.524679 0.480897 0.471177 0.467309 -0.876172 0.516607 -0.866932 0.500390 0.512833 0.471386 -0.830243 0.473042 -0.835678 0.469955 -0.831164 0.461024 0.486613 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 4.2418 9.3735 9.3562 9.4034 8.7612 0.4596 0.4753 0.5191 0.5288 0.5327 8.8762 0.4834 8.8669 0.4996 0.4872 0.5286 8.8302 0.5270 8.8357 0.5300 8.8312 0.5390 0.5134 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 0.7582 -0.3735 -0.3562 -0.4034 -0.7612 0.5404 0.5247 0.4809 0.4712 0.4673 -0.8762 0.5166 -0.8669 0.5004 0.5128 0.4714 -0.8302 0.4730 -0.8357 0.4700 -0.8312 0.4610 0.4866 3.5651 1.0395 1.0603 1.0089 1.8799 0.7100 0.7482 0.7711 0.7623 0.7748 1.7224 0.7595 1.7126 0.7741 0.7609 0.7634 1.7376 0.7605 1.7446 0.7639 1.7315 0.7711 0.7477 3.5651 1.0395 1.0603 1.0089 1.8799 0.7100 0.7482 0.7711 0.7623 0.7748 1.7224 0.7595 1.7126 0.7741 0.7609 0.7634 1.7376 0.7605 1.7446 0.7639 1.7315 0.7711 0.7477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9542 1.0010 0.8233 0.7221 0.1424 0.3799 0.7363 0.3241 0.5975 0.7187 0.7602 0.7475 0.5484 0.5176 0.2065 0.5747 0.7591 0.1949 0.2401 0.7585 0.7617 0.7695 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007394662 -781.984830031427 4.02430 -2.70305 1.32125 0.13174 0.31325 0.44498 2.81156 -2.31910 0.49246 1.47859 3.75827 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9509,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0932,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; 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 652.9107808806 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 1.942e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9509,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0932,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; -782.05017372 652.91078088 -1434.96095460 -2371.57501682 936.61406222 -1559.38429313 777.33411941 2.00606696 45.999966918222 45.999966918222 91.999933836444 -49.269540644111 -4.187805256305 -53.457345900416 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 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-16.8105 -16.6052 -16.5116 -16.2261 -16.0641 -15.8787 -15.6951 -15.4906 -15.1139 -14.9526 -14.8473 -14.8170 -14.4533 -14.1098 -0.8622 -0.4779 -0.2810 0.3697 0.8727 1.6422 1.6813 2.0617 2.3395 4.1516 4.3336 4.4537 4.8749 5.5854 5.9141 6.1028 7.0176 7.8265 9.5355 9.8994 11.4129 16.8543 18.0881 18.1886 18.4390 18.7359 19.1821 19.5991 19.9722 20.8409 21.2204 21.5180 21.8862 22.0417 22.5488 22.7454 23.0900 23.3664 23.7500 24.2932 24.7677 25.7035 26.3068 26.8359 27.0254 27.4556 27.8745 28.1021 28.5868 28.6913 28.7972 29.0922 29.4819 29.8822 30.0324 30.6882 31.2907 31.4973 31.7366 32.2045 32.5410 33.4024 34.0049 34.5152 34.8946 35.0952 36.6195 37.6421 38.8345 41.3846 41.7768 42.2030 42.4678 42.8873 43.5028 43.7152 43.8169 43.8188 43.8839 43.9763 44.0418 44.4072 44.5988 44.6779 45.1196 45.3326 45.5340 45.9001 46.0226 46.4122 46.5424 47.1453 47.7306 48.4845 48.9514 49.1118 49.6145 52.4645 56.2091 60.4061 61.0317 61.5622 61.7229 63.4191 65.1790 65.3360 66.6059 67.8626 68.1425 68.8421 69.1114 69.6013 72.6734 74.0150 75.3192 77.0016 78.6757 84.2754 85.3521 85.6720 266.8090 683.4769 684.1440 686.9128 689.8675 692.9607 693.9957 886.7117 887.5130 895.4232 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 0.758224 -0.373514 -0.356219 -0.403398 -0.761241 0.540437 0.524682 0.480893 0.471175 0.467307 -0.876161 0.516590 -0.866931 0.500389 0.512825 0.471379 -0.830226 0.473037 -0.835673 0.469958 -0.831162 0.461019 0.486612 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 4.2418 9.3735 9.3562 9.4034 8.7612 0.4596 0.4753 0.5191 0.5288 0.5327 8.8762 0.4834 8.8669 0.4996 0.4872 0.5286 8.8302 0.5270 8.8357 0.5300 8.8312 0.5390 0.5134 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 0.7582 -0.3735 -0.3562 -0.4034 -0.7612 0.5404 0.5247 0.4809 0.4712 0.4673 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