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:.0493,-.5488,-.2624;-1.0903,-1.2302,.0963;-.3097,.6416,-.9534;.8394,-.2078,.8206;.8678,-1.4106,-1.1723;-1.5662,1.4131,-.2467;1.8399,-1.0076,-1.6463;5.016,-.2203,.3126;-1.0672,2.0725,3.227;-3.8271,-.9641,.1902;2.9211,-.5809,-2.0508;2.8454,.1622,-2.6586;-2.2924,1.6611,.3826;-1.9103,1.5763,1.3355;3.4807,-.2934,-1.2641;-3.0617,.986,.2579;-1.3131,1.3245,2.675;-.5572,.7274,2.6454;4.1698,.1623,.066;3.5963,.0941,.8348;-4.0918,-.0522,.0359;-5.002,.0469,.3282;.3791,-2.0386,-1.7133; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.4941006443 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 1.876e-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 0.011 sec Total time needed 0.018 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:.0493,-.5488,-.2624;-1.0903,-1.2302,.0963;-.3097,.6416,-.9534;.8394,-.2078,.8206;.8678,-1.4106,-1.1723;-1.5662,1.4131,-.2467;1.8399,-1.0076,-1.6463;5.016,-.2203,.3126;-1.0672,2.0725,3.227;-3.8271,-.9641,.1902;2.9211,-.5809,-2.0508;2.8454,.1622,-2.6586;-2.2924,1.6611,.3826;-1.9103,1.5763,1.3355;3.4807,-.2934,-1.2641;-3.0617,.986,.2579;-1.3131,1.3245,2.675;-.5572,.7274,2.6454;4.1698,.1623,.066;3.5963,.0941,.8348;-4.0918,-.0522,.0359;-5.002,.0469,.3282;.3791,-2.0386,-1.7133; -782.04650816 671.49410064 -1453.54060881 -2408.41199783 954.87138902 -1559.38599374 777.33948558 2.00605530 45.999985973148 45.999985973148 91.999971946295 -49.269936041621 -4.187073742718 -53.457009784339 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 -685.5981 -685.2497 -685.1876 -536.0061 -535.1547 -535.1228 -535.0877 -535.0875 -534.6738 -195.9982 -39.4101 -38.1217 -38.0201 -36.4777 -35.6819 -35.1318 -34.9576 -34.8335 -34.4695 -21.9176 -21.8710 -21.7308 -21.3587 -21.0635 -20.9372 -20.9208 -20.4845 -19.7812 -19.0165 -18.7752 -18.0096 -17.4595 -16.7595 -16.7394 -16.5478 -16.4075 -16.2074 -15.8911 -15.7711 -15.5664 -15.1619 -15.0596 -14.9205 -14.8551 -14.6172 -14.4354 -1.0297 -0.6965 -0.3913 0.1504 0.6947 1.5906 1.7322 1.8061 2.0395 3.8844 4.2583 4.4350 4.8754 5.3525 5.7161 5.9161 6.9324 8.1269 8.8523 10.0616 11.3379 16.8903 17.5822 17.7727 18.3100 18.7427 19.1363 19.7169 20.6061 20.6814 20.9342 21.5046 21.7922 21.9859 22.5255 22.6597 22.9029 23.0148 23.7187 24.4935 25.0188 25.9589 26.4299 26.6498 27.2363 27.3732 27.8047 27.9348 28.2845 28.3696 28.6419 28.8305 29.3615 29.6213 30.2811 30.7094 31.2022 31.2922 31.5080 32.0238 32.3149 32.6821 33.5659 33.8566 34.1199 35.3417 35.7298 38.0457 38.5439 41.5599 41.9025 42.2132 42.5238 42.9407 43.2511 43.4588 43.6836 43.7891 43.8433 43.9372 44.0224 44.1321 44.3232 44.5758 44.9503 45.1550 45.2698 45.6011 45.7419 45.9540 46.3252 47.0644 48.1157 48.2696 48.9186 49.1267 50.5817 52.9752 56.9310 60.4932 61.0399 61.2296 61.3562 63.1371 64.3462 64.9093 66.1824 67.9267 68.2901 68.5396 68.7808 69.4558 72.1531 73.6818 74.6714 77.4850 78.6935 84.1636 85.0578 85.8585 267.0711 683.2513 683.7556 686.8115 689.5977 692.8661 693.5786 886.4636 887.4616 895.8478 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 0.743305 -0.373532 -0.405774 -0.379008 -0.759915 0.521516 0.541817 0.464341 0.470202 0.474024 -0.858720 0.473123 -0.857005 0.512782 0.501044 0.517824 -0.831940 0.478131 -0.826605 0.461787 -0.829482 0.473041 0.489044 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 4.2567 9.3735 9.4058 9.3790 8.7599 0.4785 0.4582 0.5357 0.5298 0.5260 8.8587 0.5269 8.8570 0.4872 0.4990 0.4822 8.8319 0.5219 8.8266 0.5382 8.8295 0.5270 0.5110 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 0.7433 -0.3735 -0.4058 -0.3790 -0.7599 0.5215 0.5418 0.4643 0.4702 0.4740 -0.8587 0.4731 -0.8570 0.5128 0.5010 0.5178 -0.8319 0.4781 -0.8266 0.4618 -0.8295 0.4730 0.4890 3.5962 1.0350 1.0098 1.0280 1.8802 0.7519 0.7085 0.7680 0.7636 0.7629 1.7255 0.7618 1.7580 0.7611 0.7724 0.7559 1.7412 0.7642 1.7329 0.7739 1.7411 0.7611 0.7465 3.5962 1.0350 1.0098 1.0280 1.8802 0.7519 0.7085 0.7680 0.7636 0.7629 1.7255 0.7618 1.7580 0.7611 0.7724 0.7559 1.7412 0.7642 1.7329 0.7739 1.7411 0.7611 0.7465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.8260 0.9600 0.7418 0.1403 0.3657 0.7330 0.6073 0.3325 0.7665 0.7611 0.7525 0.7576 0.5810 0.5398 0.5373 0.2181 0.1883 0.2145 0.7381 0.7621 0.7579 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007784408 -781.983463997225 0.92640 -0.93601 -0.00961 3.60613 -3.32716 0.27898 1.87982 -1.13583 0.74399 0.79464 2.01981 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:.0491,-.5498,-.2634;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8394,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5561,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3788,-2.0396,-1.7156; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.3988631948 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 1.882e-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 0.028 sec Total time needed 0.049 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:.0491,-.5498,-.2634;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8394,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5561,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3788,-2.0396,-1.7156; -782.04648433 671.39886319 -1453.44534752 -2408.22807158 954.78272405 -1559.37926828 777.33278395 2.00606394 45.999985901553 45.999985901553 91.999971803106 -49.269122982598 -4.186982114917 -53.456105097515 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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-16.7578 -16.7373 -16.5455 -16.4055 -16.2070 -15.8886 -15.7695 -15.5638 -15.1601 -15.0581 -14.9194 -14.8545 -14.6146 -14.4337 -1.0309 -0.6976 -0.3918 0.1446 0.6886 1.5896 1.7320 1.8059 2.0394 3.8835 4.2533 4.4331 4.8742 5.3522 5.7148 5.9155 6.9213 8.1274 8.8460 10.0606 11.3341 16.8882 17.5790 17.7720 18.3126 18.7433 19.1373 19.7150 20.6058 20.6807 20.9321 21.5058 21.7923 21.9839 22.5243 22.6580 22.9039 23.0143 23.7200 24.4854 25.0182 25.9582 26.4290 26.6486 27.2356 27.3741 27.8024 27.9354 28.2838 28.3704 28.6454 28.8257 29.3617 29.6202 30.2815 30.7070 31.2049 31.2928 31.5076 32.0233 32.3146 32.6795 33.5638 33.8547 34.1195 35.3436 35.7312 38.0496 38.5477 41.5558 41.9018 42.2134 42.5223 42.9444 43.2480 43.4604 43.6855 43.7906 43.8448 43.9372 44.0225 44.1336 44.3255 44.5743 44.9493 45.1551 45.2675 45.6001 45.7387 45.9501 46.3231 47.0661 48.1139 48.2691 48.9232 49.1244 50.5739 52.9691 56.9258 60.4760 61.0365 61.2270 61.3530 63.1250 64.3338 64.8884 66.1706 67.9236 68.2851 68.5343 68.7752 69.4276 72.1389 73.6817 74.6662 77.4828 78.6889 84.1491 85.0532 85.8570 267.0619 683.2510 683.7508 686.8094 689.5947 692.8637 693.5615 886.4584 887.4559 895.8385 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 0.743871 -0.373543 -0.405952 -0.379101 -0.760027 0.521491 0.541823 0.464295 0.470190 0.474012 -0.858862 0.473203 -0.856924 0.512715 0.501092 0.517777 -0.831976 0.478113 -0.826559 0.461760 -0.829449 0.473026 0.489024 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 4.2561 9.3735 9.4060 9.3791 8.7600 0.4785 0.4582 0.5357 0.5298 0.5260 8.8589 0.5268 8.8569 0.4873 0.4989 0.4822 8.8320 0.5219 8.8266 0.5382 8.8294 0.5270 0.5110 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 0.7439 -0.3735 -0.4060 -0.3791 -0.7600 0.5215 0.5418 0.4643 0.4702 0.4740 -0.8589 0.4732 -0.8569 0.5127 0.5011 0.5178 -0.8320 0.4781 -0.8266 0.4618 -0.8294 0.4730 0.4890 3.5954 1.0350 1.0095 1.0279 1.8801 0.7519 0.7085 0.7680 0.7636 0.7629 1.7253 0.7618 1.7581 0.7612 0.7723 0.7559 1.7411 0.7642 1.7330 0.7739 1.7411 0.7611 0.7465 3.5954 1.0350 1.0095 1.0279 1.8801 0.7519 0.7085 0.7680 0.7636 0.7629 1.7253 0.7618 1.7581 0.7612 0.7723 0.7559 1.7411 0.7642 1.7330 0.7739 1.7411 0.7611 0.7465 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9853 0.8257 0.9598 0.7415 0.1403 0.3659 0.7330 0.6073 0.3324 0.7666 0.7612 0.7525 0.7575 0.5809 0.5399 0.5374 0.2180 0.1883 0.2146 0.7380 0.7621 0.7579 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007782229 -781.983468297760 0.93071 -0.93816 -0.00745 3.61284 -3.33466 0.27819 1.88580 -1.14111 0.74469 0.79499 2.02071 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:.0491,-.5498,-.2634;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8394,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5561,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3788,-2.0396,-1.7156; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.3988631948 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 1.882e-02 Time for diagonalization 0.005 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 0.022 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:.0491,-.5498,-.2634;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8394,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5561,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3788,-2.0396,-1.7156; -782.04649127 671.39886319 -1453.44535446 -2408.22854664 954.78319218 -1559.37972036 777.33322910 2.00606337 45.999985901765 45.999985901765 91.999971803531 -49.269135743946 -4.186982572856 -53.456118316802 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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-16.7580 -16.7375 -16.5455 -16.4056 -16.2071 -15.8888 -15.7696 -15.5638 -15.1601 -15.0585 -14.9196 -14.8546 -14.6151 -14.4339 -1.0310 -0.6977 -0.3919 0.1444 0.6885 1.5895 1.7319 1.8059 2.0393 3.8834 4.2532 4.4329 4.8741 5.3521 5.7147 5.9154 6.9211 8.1271 8.8458 10.0604 11.3340 16.8882 17.5788 17.7720 18.3125 18.7432 19.1372 19.7149 20.6057 20.6806 20.9320 21.5056 21.7922 21.9837 22.5242 22.6578 22.9038 23.0142 23.7199 24.4851 25.0180 25.9580 26.4287 26.6484 27.2355 27.3740 27.8022 27.9353 28.2837 28.3702 28.6452 28.8255 29.3615 29.6202 30.2815 30.7070 31.2049 31.2927 31.5075 32.0232 32.3145 32.6794 33.5637 33.8546 34.1194 35.3435 35.7311 38.0494 38.5475 41.5557 41.9017 42.2133 42.5222 42.9443 43.2476 43.4602 43.6853 43.7904 43.8446 43.9370 44.0222 44.1335 44.3253 44.5741 44.9491 45.1550 45.2674 45.5999 45.7385 45.9498 46.3230 47.0659 48.1136 48.2690 48.9229 49.1242 50.5738 52.9689 56.9253 60.4757 61.0364 61.2269 61.3528 63.1247 64.3336 64.8883 66.1704 67.9236 68.2850 68.5341 68.7750 69.4272 72.1388 73.6817 74.6662 77.4823 78.6885 84.1490 85.0531 85.8569 267.0617 683.2506 683.7501 686.8089 689.5934 692.8636 693.5604 886.4584 887.4560 895.8386 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 0.743875 -0.373538 -0.405950 -0.379097 -0.760065 0.521491 0.541830 0.464300 0.470195 0.474014 -0.858860 0.473204 -0.856922 0.512716 0.501094 0.517778 -0.831987 0.478117 -0.826569 0.461764 -0.829454 0.473027 0.489038 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 4.2561 9.3735 9.4060 9.3791 8.7601 0.4785 0.4582 0.5357 0.5298 0.5260 8.8589 0.5268 8.8569 0.4873 0.4989 0.4822 8.8320 0.5219 8.8266 0.5382 8.8295 0.5270 0.5110 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 0.7439 -0.3735 -0.4060 -0.3791 -0.7601 0.5215 0.5418 0.4643 0.4702 0.4740 -0.8589 0.4732 -0.8569 0.5127 0.5011 0.5178 -0.8320 0.4781 -0.8266 0.4618 -0.8295 0.4730 0.4890 3.5954 1.0350 1.0096 1.0279 1.8801 0.7519 0.7085 0.7680 0.7636 0.7629 1.7253 0.7618 1.7581 0.7612 0.7723 0.7559 1.7411 0.7642 1.7330 0.7739 1.7411 0.7611 0.7465 3.5954 1.0350 1.0096 1.0279 1.8801 0.7519 0.7085 0.7680 0.7636 0.7629 1.7253 0.7618 1.7581 0.7612 0.7723 0.7559 1.7411 0.7642 1.7330 0.7739 1.7411 0.7611 0.7465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.8257 0.9598 0.7415 0.1403 0.3659 0.7330 0.6073 0.3324 0.7666 0.7611 0.7525 0.7575 0.5809 0.5399 0.5374 0.2180 0.1883 0.2146 0.7380 0.7621 0.7579 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007782229 -781.983475234451 0.93071 -0.93817 -0.00746 3.61284 -3.33465 0.27820 1.88580 -1.14110 0.74470 0.79500 2.02073