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:.1903,.3327,-.5182;-.8256,-.4564,-1.1037;-.0677,1.6638,-.776;.2854,.0649,.8324;1.4945,-.0725,-1.1422;-2.3185,-.3559,-.5043;2.4195,-.2716,-.514;5.023,-3.2271,.55;-3.6662,2.7705,-1.303;-1.4152,-.1819,2.4253;3.46,-.4969,.1489;3.4468,-.0691,1.0112;-3.1071,-.0134,-.0082;-3.1824,.9852,-.2558;3.6941,-1.4607,.2831;-2.8917,-.11,.9952;-3.0943,2.4241,-.6115;-2.1908,2.6859,-.8239;4.0952,-2.977,.5657;3.604,-3.71,.1841;-2.3739,-.2698,2.3828;-2.7448,.2136,3.1266;1.7022,.3553,-1.9812; 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 657.5939969727 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 1.859e-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 0.016 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:.1903,.3327,-.5182;-.8256,-.4564,-1.1037;-.0677,1.6638,-.776;.2854,.0649,.8324;1.4945,-.0725,-1.1422;-2.3185,-.3559,-.5043;2.4195,-.2716,-.514;5.023,-3.2271,.55;-3.6662,2.7705,-1.303;-1.4152,-.1819,2.4253;3.46,-.4969,.1489;3.4468,-.0691,1.0112;-3.1071,-.0134,-.0082;-3.1824,.9852,-.2558;3.6941,-1.4607,.2831;-2.8917,-.11,.9952;-3.0943,2.4241,-.6115;-2.1908,2.6859,-.8239;4.0952,-2.977,.5657;3.604,-3.71,.1841;-2.3739,-.2698,2.3828;-2.7448,.2136,3.1266;1.7022,.3553,-1.9812; -782.04819307 657.59399697 -1439.64219004 -2380.73413429 941.09194425 -1559.38716642 777.33897335 2.00605813 45.999993001624 45.999993001624 91.999986003248 -49.269622269704 -4.186983643026 -53.456605912730 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 -685.5785 -685.3047 -685.1845 -535.9033 -535.1902 -535.0600 -535.0047 -534.9534 -534.6544 -196.0352 -39.4341 -38.1838 -38.0185 -36.3975 -35.6511 -34.9852 -34.8510 -34.8148 -34.4695 -21.9795 -21.7745 -21.6491 -21.2719 -21.0187 -20.7911 -20.7447 -20.4782 -19.7877 -19.0591 -18.8074 -17.8476 -17.5141 -16.7190 -16.6475 -16.5639 -16.4599 -16.1675 -15.8813 -15.7717 -15.5654 -15.1681 -14.9400 -14.7941 -14.7377 -14.6857 -14.4176 -0.8849 -0.6301 -0.2060 0.0998 0.6815 1.7569 1.9305 1.9778 2.0126 3.9551 4.3488 4.4116 4.5374 5.3144 5.8283 5.8485 6.9718 8.0424 9.0023 10.1752 11.2660 16.4167 17.5287 17.9439 18.8429 19.1212 19.1732 19.5933 20.3351 20.8680 21.1519 21.7267 22.0231 22.1113 22.2076 22.7609 22.9114 23.1855 23.7273 24.6744 25.1567 25.7860 26.1638 26.8006 27.1761 27.3179 27.6989 28.0081 28.3112 28.5798 28.9609 29.1022 29.4673 29.8703 30.2087 30.3014 30.9289 31.2759 31.4797 31.8999 32.4354 32.9811 33.8899 33.9827 35.0876 35.6129 36.4817 36.8046 38.5178 41.6557 41.7504 41.8415 42.3192 43.2334 43.4917 43.6571 43.8150 43.8548 43.9976 44.1288 44.2934 44.3252 44.4635 44.5809 45.1029 45.3509 45.5219 45.5316 45.8495 46.1364 46.4930 47.0254 47.9008 48.3510 48.8255 48.8943 49.5824 52.3286 56.6171 60.9263 61.2372 61.3729 61.3866 62.1423 64.3682 64.6794 66.0490 67.8643 68.2408 68.4130 68.8170 69.7483 72.4496 73.9669 74.2823 77.6122 78.3629 84.2503 85.1121 85.6602 266.9601 683.6113 683.6318 686.9522 689.1341 692.6989 693.6545 886.5467 887.0811 895.5051 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 0.751279 -0.394494 -0.369008 -0.378975 -0.760761 0.518723 0.548117 0.463764 0.471028 0.473410 -0.869171 0.472110 -0.853131 0.510107 0.500892 0.515014 -0.834243 0.476747 -0.829410 0.461902 -0.832635 0.469491 0.489244 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 4.2487 9.3945 9.3690 9.3790 8.7608 0.4813 0.4519 0.5362 0.5290 0.5266 8.8692 0.5279 8.8531 0.4899 0.4991 0.4850 8.8342 0.5233 8.8294 0.5381 8.8326 0.5305 0.5108 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 0.7513 -0.3945 -0.3690 -0.3790 -0.7608 0.5187 0.5481 0.4638 0.4710 0.4734 -0.8692 0.4721 -0.8531 0.5101 0.5009 0.5150 -0.8342 0.4767 -0.8294 0.4619 -0.8326 0.4695 0.4892 3.5806 1.0203 1.0455 1.0271 1.8823 0.7537 0.7033 0.7682 0.7630 0.7713 1.7095 0.7631 1.7627 0.7641 0.7744 0.7585 1.7399 0.7685 1.7267 0.7700 1.7385 0.7645 0.7458 3.5806 1.0203 1.0455 1.0271 1.8823 0.7537 0.7033 0.7682 0.7630 0.7713 1.7095 0.7631 1.7627 0.7641 0.7744 0.7585 1.7399 0.7685 1.7267 0.7700 1.7385 0.7645 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8409 0.9810 0.9559 0.7283 0.1384 0.3813 0.7335 0.6108 0.3121 0.7671 0.7605 0.7381 0.7582 0.5912 0.5396 0.5397 0.2220 0.1790 0.2173 0.7352 0.7687 0.7617 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 -0.007503913 -781.983902453709 1.83524 -0.87140 0.96384 -3.82292 3.47272 -0.35019 4.42298 -3.99723 0.42575 1.11035 2.82230 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:.1903,.331,-.5176;-.8243,-.4596,-1.1037;-.0703,1.6622,-.7727;.2872,.061,.8328;1.4963,-.071,-1.1435;-2.3187,-.3559,-.5052;2.4209,-.2708,-.515;5.024,-3.2272,.5437;-3.6682,2.7718,-1.303;-1.4157,-.1807,2.4291;3.4604,-.4972,.1493;3.4467,-.069,1.0116;-3.1063,-.0116,-.0077;-3.1819,.9866,-.2572;3.6943,-1.4611,.2834;-2.8895,-.1073,.9955;-3.0956,2.4251,-.6124;-2.1925,2.6879,-.8254;4.0966,-2.9769,.5656;3.6036,-3.7111,.1904;-2.3739,-.27,2.3829;-2.7487,.2117,3.1256;1.7022,.356,-1.9833; 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 657.4942024141 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.861e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.059 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:.1903,.331,-.5176;-.8243,-.4596,-1.1037;-.0703,1.6622,-.7727;.2872,.061,.8328;1.4963,-.071,-1.1435;-2.3187,-.3559,-.5052;2.4209,-.2708,-.515;5.024,-3.2272,.5437;-3.6682,2.7718,-1.303;-1.4157,-.1807,2.4291;3.4604,-.4972,.1493;3.4467,-.069,1.0116;-3.1063,-.0116,-.0077;-3.1819,.9866,-.2572;3.6943,-1.4611,.2834;-2.8895,-.1073,.9955;-3.0956,2.4251,-.6124;-2.1925,2.6879,-.8254;4.0966,-2.9769,.5656;3.6036,-3.7111,.1904;-2.3739,-.27,2.3829;-2.7487,.2117,3.1256;1.7022,.356,-1.9833; -782.04816270 657.49420241 -1439.54236512 -2380.54249537 941.00013026 -1559.38411109 777.33594839 2.00606200 45.999992245110 45.999992245110 91.999984490221 -49.269265587828 -4.186919099778 -53.456184687605 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 -685.5772 -685.3045 -685.1860 -535.9016 -535.1837 -535.0554 -535.0080 -534.9535 -534.6505 -196.0390 -39.4297 -38.1801 -38.0175 -36.3930 -35.6413 -34.9891 -34.8455 -34.8176 -34.4682 -21.9689 -21.7754 -21.6463 -21.2653 -21.0141 -20.7923 -20.7506 -20.4781 -19.7822 -19.0552 -18.8043 -17.8467 -17.5100 -16.7168 -16.6443 -16.5621 -16.4589 -16.1657 -15.8788 -15.7685 -15.5623 -15.1671 -14.9340 -14.7930 -14.7365 -14.6885 -14.4168 -0.8843 -0.6259 -0.2076 0.1033 0.6839 1.7544 1.9286 1.9823 2.0101 3.9563 4.3488 4.4080 4.5384 5.3094 5.8244 5.8553 6.9792 8.0205 9.0018 10.1703 11.2595 16.4243 17.5309 17.9447 18.8381 19.1201 19.1755 19.5929 20.3360 20.8632 21.1485 21.7324 22.0205 22.1110 22.2184 22.7690 22.9189 23.1829 23.7240 24.6752 25.1587 25.7930 26.1661 26.8038 27.1720 27.3220 27.7008 28.0125 28.3107 28.5863 28.9541 29.1104 29.4673 29.8720 30.2094 30.3097 30.9239 31.2716 31.4818 31.9053 32.4323 32.9801 33.8878 33.9861 35.0743 35.5965 36.4923 36.8016 38.5092 41.6541 41.7448 41.8370 42.3218 43.2335 43.4921 43.6650 43.8147 43.8505 43.9939 44.1237 44.2910 44.3258 44.4621 44.5812 45.0957 45.3404 45.5180 45.5336 45.8500 46.1424 46.4930 47.0305 47.9033 48.3512 48.8243 48.8907 49.5794 52.3253 56.5697 60.9285 61.2356 61.3775 61.4025 62.1287 64.3591 64.6721 66.0338 67.8662 68.2438 68.4344 68.8131 69.7407 72.4552 73.9535 74.2996 77.5760 78.3574 84.2477 85.1061 85.6480 266.9340 683.6127 683.6262 686.9614 689.1349 692.7100 693.6565 886.5381 887.0770 895.5016 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 0.752285 -0.394548 -0.369000 -0.379143 -0.761734 0.518735 0.548184 0.463691 0.471047 0.473493 -0.869261 0.472089 -0.853316 0.510175 0.500950 0.515033 -0.834139 0.476722 -0.829352 0.461866 -0.832423 0.469486 0.489159 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 4.2477 9.3945 9.3690 9.3791 8.7617 0.4813 0.4518 0.5363 0.5290 0.5265 8.8693 0.5279 8.8533 0.4898 0.4991 0.4850 8.8341 0.5233 8.8294 0.5381 8.8324 0.5305 0.5108 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 0.7523 -0.3945 -0.3690 -0.3791 -0.7617 0.5187 0.5482 0.4637 0.4710 0.4735 -0.8693 0.4721 -0.8533 0.5102 0.5009 0.5150 -0.8341 0.4767 -0.8294 0.4619 -0.8324 0.4695 0.4892 3.5794 1.0205 1.0456 1.0269 1.8811 0.7537 0.7033 0.7683 0.7629 0.7711 1.7094 0.7632 1.7623 0.7640 0.7743 0.7584 1.7400 0.7685 1.7268 0.7700 1.7387 0.7645 0.7459 3.5794 1.0205 1.0456 1.0269 1.8811 0.7537 0.7033 0.7683 0.7629 0.7711 1.7094 0.7632 1.7623 0.7640 0.7743 0.7584 1.7400 0.7685 1.7268 0.7700 1.7387 0.7645 0.7459 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8410 0.9812 0.9559 0.7268 0.1382 0.3814 0.7336 0.6109 0.3120 0.7672 0.7605 0.7382 0.7582 0.5911 0.5393 0.5393 0.2221 0.1789 0.2176 0.7354 0.7688 0.7617 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 -0.007501681 -781.983938645546 1.82896 -0.87560 0.95336 -3.80156 3.45802 -0.34354 4.41353 -3.98945 0.42408 1.09852 2.79223 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:.1914,.325,-.5144;-.8184,-.4705,-1.1022;-.0779,1.6558,-.7616;.2956,.0487,.8346;1.5024,-.066,-1.1471;-2.3185,-.3532,-.5081;2.4258,-.2682,-.5188;5.0292,-3.2274,.5197;-3.6769,2.7748,-1.3047;-1.4192,-.1772,2.4417;3.4621,-.4982,.1502;3.446,-.0694,1.0125;-3.1025,-.005,-.0074;-3.1778,.994,-.2557;3.6951,-1.4625,.2841;-2.884,-.1062,.9956;-3.1007,2.4293,-.6163;-2.1996,2.6967,-.8321;4.1024,-2.9767,.5655;3.6007,-3.7154,.2127;-2.3762,-.2694,2.3829;-2.7637,.2073,3.1222;1.7014,.3576,-1.9902; 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 657.1768775636 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 1.866e-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 0.037 sec Total time needed 0.042 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:.1914,.325,-.5144;-.8184,-.4705,-1.1022;-.0779,1.6558,-.7616;.2956,.0487,.8346;1.5024,-.066,-1.1471;-2.3185,-.3532,-.5081;2.4258,-.2682,-.5188;5.0292,-3.2274,.5197;-3.6769,2.7748,-1.3047;-1.4192,-.1772,2.4417;3.4621,-.4982,.1502;3.446,-.0694,1.0125;-3.1025,-.005,-.0074;-3.1778,.994,-.2557;3.6951,-1.4625,.2841;-2.884,-.1062,.9956;-3.1007,2.4293,-.6163;-2.1996,2.6967,-.8321;4.1024,-2.9767,.5655;3.6007,-3.7154,.2127;-2.3762,-.2694,2.3829;-2.7637,.2073,3.1222;1.7014,.3576,-1.9902; -782.04800864 657.17687756 -1439.22488621 -2379.93746002 940.71257381 -1559.37313452 777.32512587 2.00607581 45.999989110951 45.999989110951 91.999978221901 -49.268145797302 -4.186731324638 -53.454877121940 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 -685.5706 -685.2874 -685.1839 -535.8911 -535.1543 -535.0307 -535.0182 -534.9693 -534.6429 -196.0380 -39.4141 -38.1663 -38.0092 -36.3801 -35.6083 -35.0013 -34.8280 -34.8198 -34.4508 -21.9373 -21.7806 -21.6366 -21.2480 -20.9958 -20.7976 -20.7707 -20.4643 -19.7617 -19.0412 -18.7907 -17.8444 -17.4928 -16.7083 -16.6289 -16.5546 -16.4540 -16.1574 -15.8674 -15.7540 -15.5475 -15.1584 -14.9093 -14.7903 -14.7255 -14.7003 -14.4082 -0.8853 -0.6155 -0.2186 0.1135 0.6971 1.7465 1.9162 1.9826 2.0068 3.9652 4.3534 4.4038 4.5427 5.3031 5.8229 5.8796 7.0054 7.9697 9.0137 10.1702 11.2560 16.4483 17.5387 17.9535 18.8248 19.1188 19.1850 19.5931 20.3371 20.8501 21.1387 21.7455 21.9963 22.1066 22.2522 22.7798 22.9299 23.1637 23.7148 24.6800 25.1671 25.8186 26.1747 26.8157 27.1688 27.3344 27.7176 28.0222 28.3111 28.6077 28.9293 29.1372 29.4643 29.8735 30.2124 30.3429 30.9141 31.2597 31.4907 31.9306 32.4273 32.9828 33.8755 34.0048 35.0283 35.5461 36.5378 36.7888 38.4957 41.6610 41.7325 41.8370 42.3291 43.2322 43.5006 43.6921 43.8100 43.8357 43.9899 44.1142 44.2864 44.3373 44.4680 44.5859 45.0813 45.3125 45.5066 45.5482 45.8527 46.1625 46.5117 47.0512 47.9260 48.3643 48.8019 48.8982 49.5828 52.3255 56.4446 60.9443 61.2210 61.3724 61.4141 62.1210 64.3527 64.6724 66.0133 67.8858 68.2406 68.4455 68.7877 69.7364 72.4797 73.9303 74.3818 77.4840 78.3668 84.2680 85.1051 85.6261 266.8857 683.5930 683.6209 686.9679 689.1465 692.7449 693.6726 886.5283 887.0844 895.5128 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 0.754356 -0.394506 -0.368945 -0.379358 -0.764273 0.518695 0.548357 0.463565 0.471228 0.473932 -0.869431 0.471932 -0.853977 0.510625 0.500987 0.515392 -0.833913 0.476661 -0.829349 0.461805 -0.832297 0.469707 0.488807 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 4.2456 9.3945 9.3689 9.3794 8.7643 0.4813 0.4516 0.5364 0.5288 0.5261 8.8694 0.5281 8.8540 0.4894 0.4990 0.4846 8.8339 0.5233 8.8293 0.5382 8.8323 0.5303 0.5112 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 0.7544 -0.3945 -0.3689 -0.3794 -0.7643 0.5187 0.5484 0.4636 0.4712 0.4739 -0.8694 0.4719 -0.8540 0.5106 0.5010 0.5154 -0.8339 0.4767 -0.8293 0.4618 -0.8323 0.4697 0.4888 3.5771 1.0210 1.0459 1.0267 1.8777 0.7538 0.7032 0.7683 0.7628 0.7704 1.7090 0.7633 1.7614 0.7634 0.7742 0.7578 1.7402 0.7683 1.7266 0.7701 1.7389 0.7643 0.7463 3.5771 1.0210 1.0459 1.0267 1.8777 0.7538 0.7032 0.7683 0.7628 0.7704 1.7090 0.7633 1.7614 0.7634 0.7742 0.7578 1.7402 0.7683 1.7266 0.7701 1.7389 0.7643 0.7463 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8417 0.9819 0.9566 0.7224 0.1378 0.3820 0.7338 0.6113 0.3112 0.7674 0.7603 0.7385 0.7583 0.5913 0.5385 0.5384 0.2222 0.1786 0.2178 0.7359 0.7688 0.7614 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 -0.007493421 -781.983994536312 1.79122 -0.88215 0.90908 -3.73294 3.40682 -0.32612 4.37754 -3.95660 0.42094 1.05355 2.67791 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:.1926,.3234,-.5128;-.8158,-.4736,-1.1001;-.0794,1.6536,-.7588;.2994,.0464,.8356;1.5038,-.0648,-1.1473;-2.3171,-.3538,-.5069;2.4273,-.2676,-.5202;5.0317,-3.2279,.5083;-3.6809,2.776,-1.3043;-1.4215,-.1773,2.4456;3.463,-.4985,.15;3.446,-.0703,1.0124;-3.1006,-.0032,-.0079;-3.1772,.9944,-.2618;3.6959,-1.4627,.2836;-2.8818,-.0992,.9957;-3.1031,2.4305,-.6172;-2.2029,2.7006,-.8334;4.1056,-2.9765,.5654;3.5981,-3.7171,.2235;-2.3783,-.2697,2.3827;-2.7689,.2037,3.1225;1.7008,.3573,-1.9914; 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 657.1206185588 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 1.867e-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 0.023 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:.1926,.3234,-.5128;-.8158,-.4736,-1.1001;-.0794,1.6536,-.7588;.2994,.0464,.8356;1.5038,-.0648,-1.1473;-2.3171,-.3538,-.5069;2.4273,-.2676,-.5202;5.0317,-3.2279,.5083;-3.6809,2.776,-1.3043;-1.4215,-.1773,2.4456;3.463,-.4985,.15;3.446,-.0703,1.0124;-3.1006,-.0032,-.0079;-3.1772,.9944,-.2618;3.6959,-1.4627,.2836;-2.8818,-.0992,.9957;-3.1031,2.4305,-.6172;-2.2029,2.7006,-.8334;4.1056,-2.9765,.5654;3.5981,-3.7171,.2235;-2.3783,-.2697,2.3827;-2.7689,.2037,3.1225;1.7008,.3573,-1.9914; -782.04798194 657.12061856 -1439.16860050 -2379.83454772 940.66594722 -1559.37579114 777.32780920 2.00607231 45.999989846421 45.999989846421 91.999979692841 -49.268426946439 -4.186747384870 -53.455174331309 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 -685.5651 -685.2847 -685.1790 -535.8902 -535.1508 -535.0242 -535.0224 -534.9721 -534.6408 -196.0316 -39.4117 -38.1635 -38.0057 -36.3806 -35.6036 -35.0056 -34.8310 -34.8142 -34.4440 -21.9342 -21.7827 -21.6371 -21.2481 -20.9903 -20.8018 -20.7747 -20.4578 -19.7581 -19.0384 -18.7877 -17.8438 -17.4879 -16.7048 -16.6239 -16.5522 -16.4523 -16.1554 -15.8638 -15.7509 -15.5430 -15.1540 -14.9030 -14.7926 -14.7229 -14.7052 -14.4038 -0.8857 -0.6133 -0.2234 0.1158 0.7019 1.7451 1.9114 1.9815 2.0061 3.9687 4.3569 4.4031 4.5466 5.3067 5.8275 5.8835 7.0099 7.9711 9.0225 10.1778 11.2658 16.4512 17.5415 17.9504 18.8199 19.1255 19.1912 19.5962 20.3380 20.8436 21.1366 21.7509 21.9888 22.1003 22.2638 22.7836 22.9314 23.1610 23.7089 24.6771 25.1703 25.8198 26.1783 26.8114 27.1643 27.3343 27.7219 28.0329 28.3053 28.6130 28.9261 29.1424 29.4630 29.8737 30.2164 30.3521 30.9148 31.2596 31.4912 31.9346 32.4272 32.9855 33.8672 34.0124 35.0028 35.5311 36.5564 36.7903 38.4945 41.6719 41.7384 41.8470 42.3306 43.2358 43.5050 43.6978 43.8110 43.8318 43.9830 44.1039 44.2852 44.3428 44.4742 44.5898 45.0858 45.3152 45.5134 45.5542 45.8552 46.1670 46.5244 47.0553 47.9354 48.3720 48.7948 48.9117 49.5894 52.3375 56.4459 60.9502 61.2136 61.3703 61.4078 62.1373 64.3614 64.6808 66.0222 67.8946 68.2385 68.4338 68.7833 69.7495 72.4854 73.9391 74.3946 77.4859 78.3821 84.2844 85.1176 85.6333 266.9007 683.5834 683.6194 686.9785 689.1498 692.7604 693.6750 886.5383 887.0956 895.5256 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 0.753827 -0.394331 -0.368890 -0.379215 -0.764441 0.518696 0.548419 0.463568 0.471239 0.473952 -0.869467 0.471893 -0.854056 0.510605 0.500933 0.515298 -0.833663 0.476650 -0.829411 0.461787 -0.831955 0.469762 0.488801 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 4.2462 9.3943 9.3689 9.3792 8.7644 0.4813 0.4516 0.5364 0.5288 0.5260 8.8695 0.5281 8.8541 0.4894 0.4991 0.4847 8.8337 0.5234 8.8294 0.5382 8.8320 0.5302 0.5112 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 0.7538 -0.3943 -0.3689 -0.3792 -0.7644 0.5187 0.5484 0.4636 0.4712 0.4740 -0.8695 0.4719 -0.8541 0.5106 0.5009 0.5153 -0.8337 0.4766 -0.8294 0.4618 -0.8320 0.4698 0.4888 3.5778 1.0212 1.0459 1.0268 1.8774 0.7538 0.7031 0.7683 0.7628 0.7703 1.7089 0.7634 1.7610 0.7634 0.7742 0.7578 1.7406 0.7682 1.7265 0.7701 1.7393 0.7642 0.7463 3.5778 1.0212 1.0459 1.0268 1.8774 0.7538 0.7031 0.7683 0.7628 0.7703 1.7089 0.7634 1.7610 0.7634 0.7742 0.7578 1.7406 0.7682 1.7265 0.7701 1.7393 0.7642 0.7463 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8422 0.9823 0.9571 0.7219 0.1376 0.3822 0.7338 0.6115 0.3110 0.7673 0.7603 0.7388 0.7583 0.5915 0.5383 0.5381 0.2225 0.1785 0.2181 0.7362 0.7688 0.7614 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 -0.007490616 -781.984013709846 1.77026 -0.87896 0.89130 -3.71494 3.39397 -0.32096 4.36131 -3.94349 0.41782 1.03537 2.63171 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:.1951,.3228,-.5105;-.8131,-.4749,-1.0961;-.0786,1.6523,-.7575;.3033,.0474,.8373;1.5042,-.0646,-1.1457;-2.3155,-.352,-.5067;2.4284,-.2679,-.5211;5.0344,-3.2293,.4949;-3.6858,2.7752,-1.3052;-1.4252,-.1771,2.4475;3.4649,-.4988,.149;3.4471,-.0722,1.0118;-3.0993,-.0017,-.0094;-3.176,.9963,-.2615;3.6983,-1.4627,.2821;-2.8828,-.0996,.9946;-3.1056,2.4321,-.619;-2.2066,2.7052,-.8359;4.1098,-2.9767,.5651;3.5952,-3.7183,.2352;-2.3819,-.2691,2.3821;-2.7739,.2014,3.1231;1.7002,.356,-1.9908; 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 657.0918510613 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 1.866e-02 Time for diagonalization 0.022 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 0.251 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:.1951,.3228,-.5105;-.8131,-.4749,-1.0961;-.0786,1.6523,-.7575;.3033,.0474,.8373;1.5042,-.0646,-1.1457;-2.3155,-.352,-.5067;2.4284,-.2679,-.5211;5.0344,-3.2293,.4949;-3.6858,2.7752,-1.3052;-1.4252,-.1771,2.4475;3.4649,-.4988,.149;3.4471,-.0722,1.0118;-3.0993,-.0017,-.0094;-3.176,.9963,-.2615;3.6983,-1.4627,.2821;-2.8828,-.0996,.9946;-3.1056,2.4321,-.619;-2.2066,2.7052,-.8359;4.1098,-2.9767,.5651;3.5952,-3.7183,.2352;-2.3819,-.2691,2.3821;-2.7739,.2014,3.1231;1.7002,.356,-1.9908; -782.04797455 657.09185106 -1439.13982561 -2379.78202103 940.64219543 -1559.38388782 777.33591328 2.00606181 45.999990348661 45.999990348661 91.999980697322 -49.269494664061 -4.186851519012 -53.456346183073 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 -685.5583 -685.2782 -685.1647 -535.8934 -535.1595 -535.0218 -535.0205 -534.9730 -534.6324 -196.0184 -39.4108 -38.1611 -37.9978 -36.3843 -35.6082 -35.0064 -34.8327 -34.8159 -34.4412 -21.9419 -21.7859 -21.6431 -21.2560 -20.9851 -20.8053 -20.7764 -20.4551 -19.7583 -19.0368 -18.7842 -17.8445 -17.4856 -16.7015 -16.6194 -16.5504 -16.4505 -16.1534 -15.8596 -15.7489 -15.5384 -15.1457 -14.9001 -14.7927 -14.7237 -14.7069 -14.3987 -0.8856 -0.6104 -0.2269 0.1172 0.7056 1.7471 1.9084 1.9842 2.0093 3.9730 4.3631 4.4036 4.5512 5.3193 5.8356 5.8867 7.0069 7.9962 9.0338 10.1926 11.2871 16.4506 17.5429 17.9545 18.8190 19.1317 19.1942 19.6015 20.3371 20.8410 21.1390 21.7512 21.9867 22.0944 22.2757 22.7854 22.9316 23.1537 23.7057 24.6750 25.1729 25.8166 26.1819 26.8099 27.1689 27.3430 27.7329 28.0366 28.3002 28.6122 28.9265 29.1429 29.4582 29.8664 30.2157 30.3593 30.9215 31.2643 31.4924 31.9424 32.4317 32.9930 33.8601 34.0218 34.9879 35.5294 36.5633 36.7903 38.5060 41.6920 41.7563 41.8623 42.3305 43.2398 43.5096 43.6993 43.8114 43.8297 43.9848 44.1067 44.2853 44.3469 44.4792 44.5958 45.0995 45.3245 45.5249 45.5584 45.8566 46.1665 46.5400 47.0547 47.9426 48.3823 48.7888 48.9223 49.5982 52.3586 56.5037 60.9521 61.2097 61.3646 61.4114 62.1695 64.3758 64.6910 66.0488 67.9176 68.2376 68.4359 68.7850 69.7784 72.4834 73.9720 74.4059 77.5303 78.4054 84.3043 85.1437 85.6571 266.9488 683.5785 683.6229 686.9723 689.1504 692.7622 693.6713 886.5618 887.1187 895.5456 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 0.752036 -0.394054 -0.368838 -0.378771 -0.763723 0.518743 0.548467 0.463532 0.471276 0.473976 -0.869454 0.471884 -0.854345 0.510755 0.500772 0.515460 -0.833525 0.476652 -0.829376 0.461691 -0.832009 0.469868 0.488984 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 4.2480 9.3941 9.3688 9.3788 8.7637 0.4813 0.4515 0.5365 0.5287 0.5260 8.8695 0.5281 8.8543 0.4892 0.4992 0.4845 8.8335 0.5233 8.8294 0.5383 8.8320 0.5301 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 0.7520 -0.3941 -0.3688 -0.3788 -0.7637 0.5187 0.5485 0.4635 0.4713 0.4740 -0.8695 0.4719 -0.8543 0.5108 0.5008 0.5155 -0.8335 0.4767 -0.8294 0.4617 -0.8320 0.4699 0.4890 3.5802 1.0214 1.0457 1.0272 1.8782 0.7539 0.7031 0.7684 0.7627 0.7702 1.7090 0.7634 1.7606 0.7633 0.7744 0.7576 1.7407 0.7680 1.7264 0.7702 1.7392 0.7642 0.7462 3.5802 1.0214 1.0457 1.0272 1.8782 0.7539 0.7031 0.7684 0.7627 0.7702 1.7090 0.7634 1.7606 0.7633 0.7744 0.7576 1.7407 0.7680 1.7264 0.7702 1.7392 0.7642 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8425 0.9827 0.9579 0.7229 0.1377 0.3825 0.7336 0.6115 0.3107 0.7673 0.7603 0.7390 0.7583 0.5918 0.5381 0.5380 0.2224 0.1784 0.2180 0.7365 0.7689 0.7613 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 -0.007487440 -781.984029830538 1.74156 -0.86779 0.87376 -3.71472 3.39077 -0.32395 4.34303 -3.92787 0.41517 1.02018 2.59309 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:.2005,.3201,-.5042;-.8058,-.4813,-1.0862;-.0792,1.6482,-.7514;.3136,.0464,.8427;1.5073,-.0626,-1.1423;-2.3112,-.348,-.5064;2.4328,-.2676,-.5233;5.0441,-3.2341,.4503;-3.7005,2.7749,-1.3077;-1.4353,-.1752,2.4555;3.4712,-.5007,.1467;3.4525,-.0763,1.0106;-3.096,.0037,-.013;-3.1736,1.0017,-.2652;3.7042,-1.4642,.2794;-2.8843,-.0952,.9922;-3.114,2.4369,-.6243;-2.2184,2.7188,-.8434;4.1234,-2.978,.5646;3.5876,-3.7229,.2735;-2.3913,-.2676,2.3808;-2.7904,.193,3.1244;1.6996,.3537,-1.9902; 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 656.7521896498 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 1.869e-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 0.057 sec Total time needed 0.156 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:.2005,.3201,-.5042;-.8058,-.4813,-1.0862;-.0792,1.6482,-.7514;.3136,.0464,.8427;1.5073,-.0626,-1.1423;-2.3112,-.348,-.5064;2.4328,-.2676,-.5233;5.0441,-3.2341,.4503;-3.7005,2.7749,-1.3077;-1.4353,-.1752,2.4555;3.4712,-.5007,.1467;3.4525,-.0763,1.0106;-3.096,.0037,-.013;-3.1736,1.0017,-.2652;3.7042,-1.4642,.2794;-2.8843,-.0952,.9922;-3.114,2.4369,-.6243;-2.2184,2.7188,-.8434;4.1234,-2.978,.5646;3.5876,-3.7229,.2735;-2.3913,-.2676,2.3808;-2.7904,.193,3.1244;1.6996,.3537,-1.9902; -782.04786596 656.75218965 -1438.80005561 -2379.12812997 940.32807436 -1559.38516401 777.33729805 2.00605988 45.999992084903 45.999992084903 91.999984169806 -49.269790864126 -4.186851430128 -53.456642294254 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 -685.5465 -685.2605 -685.1439 -535.8848 -535.1556 -535.0268 -535.0040 -534.9803 -534.6233 -195.9956 -39.4016 -38.1509 -37.9800 -36.3804 -35.6033 -35.0111 -34.8362 -34.8031 -34.4170 -21.9444 -21.7891 -21.6465 -21.2605 -20.9629 -20.8140 -20.7814 -20.4321 -19.7506 -19.0278 -18.7708 -17.8430 -17.4715 -16.6919 -16.6028 -16.5419 -16.4437 -16.1428 -15.8473 -15.7392 -15.5251 -15.1286 -14.8855 -14.7936 -14.7199 -14.7125 -14.3820 -0.8873 -0.6086 -0.2386 0.1171 0.7136 1.7458 1.8968 1.9818 2.0057 3.9799 4.3706 4.3992 4.5588 5.3380 5.8481 5.9009 7.0065 8.0286 9.0510 10.2154 11.3167 16.4575 17.5549 17.9654 18.8119 19.1457 19.2051 19.6104 20.3356 20.8268 21.1351 21.7515 21.9739 22.0794 22.3088 22.7842 22.9236 23.1349 23.6927 24.6700 25.1779 25.8160 26.1913 26.8083 27.1748 27.3585 27.7608 28.0537 28.2817 28.6157 28.9226 29.1456 29.4482 29.8512 30.2170 30.3786 30.9326 31.2686 31.4967 31.9613 32.4371 33.0037 33.8342 34.0384 34.9267 35.5099 36.5837 36.7942 38.5262 41.7239 41.7804 41.8853 42.3386 43.2465 43.5235 43.7121 43.8112 43.8247 43.9845 44.1024 44.2835 44.3673 44.4949 44.6141 45.1128 45.3286 45.5402 45.5748 45.8610 46.1732 46.5706 47.0580 47.9538 48.4053 48.7676 48.9484 49.6164 52.3929 56.5730 60.9479 61.1936 61.3496 61.3763 62.2116 64.3872 64.6998 66.0897 67.9610 68.2309 68.3792 68.7773 69.8257 72.4708 74.0243 74.4429 77.5841 78.4354 84.3303 85.1798 85.6836 267.0100 683.5576 683.6162 686.9617 689.1547 692.7864 693.6714 886.5903 887.1524 895.5713 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 0.750056 -0.393858 -0.369085 -0.378216 -0.762588 0.518821 0.548455 0.463518 0.471381 0.474107 -0.869409 0.471764 -0.854805 0.511016 0.500334 0.515689 -0.833108 0.476616 -0.829387 0.461518 -0.832077 0.470129 0.489129 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 4.2499 9.3939 9.3691 9.3782 8.7626 0.4812 0.4515 0.5365 0.5286 0.5259 8.8694 0.5282 8.8548 0.4890 0.4997 0.4843 8.8331 0.5234 8.8294 0.5385 8.8321 0.5299 0.5109 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 0.7501 -0.3939 -0.3691 -0.3782 -0.7626 0.5188 0.5485 0.4635 0.4714 0.4741 -0.8694 0.4718 -0.8548 0.5110 0.5003 0.5157 -0.8331 0.4766 -0.8294 0.4615 -0.8321 0.4701 0.4891 3.5829 1.0215 1.0450 1.0276 1.8794 0.7539 0.7032 0.7684 0.7626 0.7697 1.7090 0.7635 1.7599 0.7630 0.7749 0.7572 1.7411 0.7677 1.7260 0.7704 1.7390 0.7639 0.7460 3.5829 1.0215 1.0450 1.0276 1.8794 0.7539 0.7032 0.7684 0.7626 0.7697 1.7090 0.7635 1.7599 0.7630 0.7749 0.7572 1.7411 0.7677 1.7260 0.7704 1.7390 0.7639 0.7460 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8426 0.9834 0.9594 0.7236 0.1379 0.3835 0.7335 0.6113 0.3099 0.7672 0.7601 0.7395 0.7584 0.5926 0.5378 0.5379 0.2223 0.1781 0.2177 0.7375 0.7689 0.7610 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 -0.007475581 -781.984050931529 1.66876 -0.84777 0.82099 -3.69452 3.37051 -0.32401 4.28598 -3.88191 0.40408 0.97072 2.46737 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:.1998,.321,-.5046;-.8074,-.4798,-1.0867;-.0784,1.6494,-.7529;.3115,.0479,.8428;1.5066,-.0634,-1.1416;-2.3114,-.348,-.5061;2.432,-.2683,-.5221;5.0426,-3.2347,.4567;-3.6994,2.7745,-1.308;-1.4347,-.175,2.4536;3.4714,-.5009,.1466;3.4539,-.0761,1.0103;-3.097,.0029,-.0128;-3.1747,1.0007,-.2651;3.7048,-1.4644,.2793;-2.8855,-.0955,.9924;-3.1138,2.4363,-.624;-2.2178,2.7174,-.8427;4.1224,-2.9787,.564;3.5908,-3.7221,.2668;-2.3909,-.2674,2.3812;-2.7882,.1942,3.125;1.7002,.3538,-1.9889; 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 656.7428897611 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 1.869e-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 0.012 sec Total time needed 0.219 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:.1998,.321,-.5046;-.8074,-.4798,-1.0867;-.0784,1.6494,-.7529;.3115,.0479,.8428;1.5066,-.0634,-1.1416;-2.3114,-.348,-.5061;2.432,-.2683,-.5221;5.0426,-3.2347,.4567;-3.6994,2.7745,-1.308;-1.4347,-.175,2.4536;3.4714,-.5009,.1466;3.4539,-.0761,1.0103;-3.097,.0029,-.0128;-3.1747,1.0007,-.2651;3.7048,-1.4644,.2793;-2.8855,-.0955,.9924;-3.1138,2.4363,-.624;-2.2178,2.7174,-.8427;4.1224,-2.9787,.564;3.5908,-3.7221,.2668;-2.3909,-.2674,2.3812;-2.7882,.1942,3.125;1.7002,.3538,-1.9889; -782.04787454 656.74288976 -1438.79076430 -2379.10188060 940.31111630 -1559.38932450 777.34144997 2.00605451 45.999992580492 45.999992580492 91.999985160985 -49.270293314043 -4.186880160587 -53.457173474630 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 -685.5502 -685.2639 -685.1477 -535.8853 -535.1591 -535.0254 -535.0079 -534.9765 -534.6258 -196.0012 -39.4028 -38.1528 -37.9824 -36.3798 -35.6065 -35.0095 -34.8347 -34.8133 -34.4330 -21.9464 -21.7875 -21.6463 -21.2598 -20.9670 -20.8127 -20.7786 -20.4488 -19.7528 -19.0293 -18.7725 -17.8432 -17.4768 -16.6936 -16.6080 -16.5443 -16.4451 -16.1451 -15.8502 -15.7422 -15.5288 -15.1318 -14.8894 -14.7936 -14.7225 -14.7099 -14.3902 -0.8861 -0.6043 -0.2357 0.1191 0.7121 1.7468 1.9002 1.9860 2.0151 3.9771 4.3683 4.3970 4.5558 5.3345 5.8456 5.8974 7.0035 8.0254 9.0427 10.2100 11.3082 16.4549 17.5548 17.9655 18.8129 19.1418 19.2002 19.6117 20.3356 20.8284 21.1396 21.7547 21.9798 22.0830 22.3097 22.7932 22.9357 23.1388 23.6960 24.6723 25.1756 25.8131 26.1903 26.8083 27.1744 27.3609 27.7582 28.0515 28.2852 28.6134 28.9268 29.1434 29.4488 29.8511 30.2161 30.3716 30.9320 31.2689 31.4948 31.9564 32.4385 33.0009 33.8365 34.0318 34.9362 35.5182 36.5716 36.7923 38.5293 41.7151 41.7746 41.8779 42.3380 43.2453 43.5205 43.7092 43.8125 43.8264 43.9853 44.1038 44.2834 44.3561 44.4847 44.6082 45.1088 45.3271 45.5349 45.5660 45.8589 46.1694 46.5611 47.0549 47.9440 48.3995 48.7721 48.9408 49.6117 52.3841 56.5673 60.9418 61.1979 61.3536 61.4185 62.1964 64.3802 64.6940 66.0850 67.9567 68.2353 68.4418 68.7837 69.8163 72.4641 74.0239 74.4288 77.5802 78.4196 84.3162 85.1685 85.6764 266.9959 683.5631 683.6220 686.9600 689.1486 692.7815 693.6677 886.5813 887.1431 895.5605 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 0.750584 -0.394046 -0.369117 -0.378346 -0.762510 0.518855 0.548421 0.463518 0.471353 0.474037 -0.869394 0.471781 -0.854714 0.510940 0.500435 0.515612 -0.833141 0.476595 -0.829512 0.461555 -0.832127 0.470068 0.489155 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 4.2494 9.3940 9.3691 9.3783 8.7625 0.4811 0.4516 0.5365 0.5286 0.5260 8.8694 0.5282 8.8547 0.4891 0.4996 0.4844 8.8331 0.5234 8.8295 0.5384 8.8321 0.5299 0.5108 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 0.7506 -0.3940 -0.3691 -0.3783 -0.7625 0.5189 0.5484 0.4635 0.4714 0.4740 -0.8694 0.4718 -0.8547 0.5109 0.5004 0.5156 -0.8331 0.4766 -0.8295 0.4616 -0.8321 0.4701 0.4892 3.5822 1.0212 1.0450 1.0275 1.8796 0.7538 0.7033 0.7684 0.7626 0.7698 1.7091 0.7634 1.7601 0.7631 0.7748 0.7574 1.7411 0.7677 1.7260 0.7703 1.7390 0.7640 0.7460 3.5822 1.0212 1.0450 1.0275 1.8796 0.7538 0.7033 0.7684 0.7626 0.7698 1.7091 0.7634 1.7601 0.7631 0.7748 0.7574 1.7411 0.7677 1.7260 0.7703 1.7390 0.7640 0.7460 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8421 0.9833 0.9591 0.7238 0.1381 0.3834 0.7335 0.6110 0.3100 0.7673 0.7601 0.7394 0.7584 0.5926 0.5380 0.5381 0.2223 0.1780 0.2177 0.7375 0.7690 0.7611 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 -0.007476172 -781.984055794175 1.68168 -0.85000 0.83169 -3.70328 3.37843 -0.32485 4.29074 -3.88656 0.40418 0.98010 2.49121 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:.1997,.3215,-.502;-.808,-.48,-1.084;-.0783,1.6498,-.7516;.3104,.0489,.8459;1.5069,-.0638,-1.1387;-2.3099,-.3455,-.5061;2.432,-.2701,-.5198;5.0462,-3.2393,.4438;-3.704,2.7742,-1.3107;-1.4381,-.1725,2.4544;3.4745,-.5024,.1459;3.4608,-.0773,1.0097;-3.0977,.0041,-.014;-3.1763,1.0017,-.2661;3.7098,-1.4656,.2777;-2.8883,-.0944,.9912;-3.1178,2.4375,-.6266;-2.2226,2.7209,-.8454;4.1291,-2.9803,.5611;3.5933,-3.7246,.2765;-2.394,-.2663,2.3814;-2.7924,.1932,3.1258;1.7014,.3539,-1.9855; 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 656.4905040983 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 1.870e-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 0.042 sec Total time needed 0.067 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:.1997,.3215,-.502;-.808,-.48,-1.084;-.0783,1.6498,-.7516;.3104,.0489,.8459;1.5069,-.0638,-1.1387;-2.3099,-.3455,-.5061;2.432,-.2701,-.5198;5.0462,-3.2393,.4438;-3.704,2.7742,-1.3107;-1.4381,-.1725,2.4544;3.4745,-.5024,.1459;3.4608,-.0773,1.0097;-3.0977,.0041,-.014;-3.1763,1.0017,-.2661;3.7098,-1.4656,.2777;-2.8883,-.0944,.9912;-3.1178,2.4375,-.6266;-2.2226,2.7209,-.8454;4.1291,-2.9803,.5611;3.5933,-3.7246,.2765;-2.394,-.2663,2.3814;-2.7924,.1932,3.1258;1.7014,.3539,-1.9855; -782.04782175 656.49050410 -1438.53832584 -2378.59721847 940.05889262 -1559.38795752 777.34013578 2.00605615 45.999994144183 45.999994144183 91.999988288366 -49.270243218551 -4.186824603970 -53.457067822522 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5540 -685.2645 -685.1495 -535.8853 -535.1645 -535.0248 -535.0085 -534.9697 -534.6126 -196.0089 -39.4012 -38.1522 -37.9824 -36.3771 -35.6057 -35.0074 -34.8322 -34.8164 -34.4374 -21.9479 -21.7867 -21.6453 -21.2568 -20.9648 -20.8118 -20.7752 -20.4516 -19.7526 -19.0277 -18.7708 -17.8429 -17.4768 -16.6924 -16.6085 -16.5433 -16.4455 -16.1441 -15.8502 -15.7418 -15.5289 -15.1329 -14.8899 -14.7932 -14.7248 -14.7051 -14.3885 -0.8845 -0.5993 -0.2345 0.1207 0.7128 1.7481 1.9029 1.9880 2.0259 3.9741 4.3637 4.3896 4.5524 5.3319 5.8459 5.8965 7.0027 8.0141 9.0288 10.2057 11.2975 16.4547 17.5639 17.9725 18.8092 19.1394 19.1975 19.6188 20.3359 20.8241 21.1383 21.7566 21.9852 22.0860 22.3230 22.8033 22.9493 23.1384 23.6947 24.6768 25.1695 25.8106 26.1889 26.8114 27.1764 27.3712 27.7684 28.0549 28.2895 28.6129 28.9305 29.1452 29.4464 29.8467 30.2136 30.3637 30.9324 31.2682 31.4937 31.9555 32.4440 32.9981 33.8276 34.0247 34.9235 35.5271 36.5518 36.7877 38.5461 41.7041 41.7673 41.8672 42.3388 43.2442 43.5227 43.7127 43.8150 43.8295 43.9880 44.1059 44.2850 44.3578 44.4845 44.6106 45.1001 45.3206 45.5267 45.5637 45.8552 46.1675 46.5508 47.0560 47.9250 48.3985 48.7715 48.9351 49.6068 52.3727 56.5460 60.9292 61.1995 61.3576 61.4518 62.1694 64.3680 64.6861 66.0869 67.9671 68.2413 68.4870 68.7943 69.8030 72.4538 74.0462 74.4158 77.5682 78.3879 84.2923 85.1530 85.6674 266.9698 683.5652 683.6300 686.9515 689.1370 692.7810 693.6589 886.5691 887.1350 895.5461 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 0.751594 -0.394444 -0.369128 -0.378407 -0.762583 0.519014 0.548418 0.463404 0.471335 0.473964 -0.869570 0.471779 -0.854837 0.510945 0.500501 0.515566 -0.833011 0.476495 -0.829451 0.461414 -0.832235 0.470000 0.489237 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 4.2484 9.3944 9.3691 9.3784 8.7626 0.4810 0.4516 0.5366 0.5287 0.5260 8.8696 0.5282 8.8548 0.4891 0.4995 0.4844 8.8330 0.5235 8.8295 0.5386 8.8322 0.5300 0.5108 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 0.7516 -0.3944 -0.3691 -0.3784 -0.7626 0.5190 0.5484 0.4634 0.4713 0.4740 -0.8696 0.4718 -0.8548 0.5109 0.5005 0.5156 -0.8330 0.4765 -0.8295 0.4614 -0.8322 0.4700 0.4892 3.5808 1.0208 1.0450 1.0275 1.8796 0.7537 0.7033 0.7685 0.7626 0.7699 1.7089 0.7634 1.7600 0.7631 0.7747 0.7575 1.7411 0.7677 1.7260 0.7704 1.7387 0.7641 0.7459 3.5808 1.0208 1.0450 1.0275 1.8796 0.7537 0.7033 0.7685 0.7626 0.7699 1.7089 0.7634 1.7600 0.7631 0.7747 0.7575 1.7411 0.7677 1.7260 0.7704 1.7387 0.7641 0.7459 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8409 0.9837 0.9591 0.7235 0.1387 0.3837 0.7334 0.6102 0.3097 0.7675 0.7602 0.7395 0.7585 0.5929 0.5382 0.5385 0.2220 0.1777 0.2174 0.7378 0.7692 0.7611 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 -0.007471105 -781.984062519235 1.68209 -0.85337 0.82873 -3.70792 3.38262 -0.32530 4.27247 -3.87117 0.40130 0.97655 2.48220 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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; 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 656.2651119528 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 1.871e-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 0.039 sec Total time needed 0.046 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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; -782.04779266 656.26511195 -1438.31290461 -2378.14744695 939.83454234 -1559.38276307 777.33497042 2.00606279 45.999995743679 45.999995743679 91.999991487359 -49.269567813073 -4.186723318056 -53.456291131128 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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-16.6931 -16.6102 -16.5428 -16.4481 -16.1442 -15.8532 -15.7420 -15.5309 -15.1384 -14.8899 -14.7930 -14.7271 -14.6991 -14.3859 -0.8835 -0.5997 -0.2331 0.1190 0.7125 1.7489 1.9065 1.9878 2.0248 3.9714 4.3561 4.3833 4.5479 5.3252 5.8488 5.8932 7.0065 7.9899 9.0167 10.2012 11.2865 16.4535 17.5793 17.9775 18.8050 19.1357 19.1888 19.6187 20.3366 20.8200 21.1330 21.7551 21.9899 22.0899 22.3322 22.8045 22.9502 23.1405 23.6923 24.6817 25.1590 25.8083 26.1839 26.8168 27.1754 27.3747 27.7710 28.0542 28.2932 28.6097 28.9316 29.1456 29.4451 29.8485 30.2106 30.3513 30.9289 31.2686 31.4915 31.9525 32.4421 32.9933 33.8212 34.0158 34.9139 35.5386 36.5286 36.7878 38.5619 41.6892 41.7558 41.8551 42.3378 43.2410 43.5292 43.7180 43.8169 43.8337 43.9897 44.1088 44.2865 44.3644 44.4865 44.6120 45.0927 45.3159 45.5178 45.5639 45.8506 46.1673 46.5381 47.0612 47.9072 48.3974 48.7730 48.9318 49.6056 52.3535 56.4944 60.9302 61.1992 61.3621 61.4448 62.1423 64.3646 64.6850 66.0836 67.9736 68.2444 68.4764 68.8046 69.7784 72.4446 74.0670 74.3955 77.5376 78.3590 84.2718 85.1365 85.6597 266.9348 683.5684 683.6233 686.9438 689.1259 692.7780 693.6557 886.5556 887.1279 895.5352 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 0.752836 -0.394834 -0.368828 -0.378343 -0.763142 0.519196 0.548419 0.463406 0.471307 0.473873 -0.869793 0.471737 -0.854879 0.510900 0.500601 0.515458 -0.832913 0.476352 -0.829520 0.461376 -0.832282 0.469872 0.489198 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 4.2472 9.3948 9.3688 9.3783 8.7631 0.4808 0.4516 0.5366 0.5287 0.5261 8.8698 0.5283 8.8549 0.4891 0.4994 0.4845 8.8329 0.5236 8.8295 0.5386 8.8323 0.5301 0.5108 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 0.7528 -0.3948 -0.3688 -0.3783 -0.7631 0.5192 0.5484 0.4634 0.4713 0.4739 -0.8698 0.4717 -0.8549 0.5109 0.5006 0.5155 -0.8329 0.4764 -0.8295 0.4614 -0.8323 0.4699 0.4892 3.5791 1.0204 1.0455 1.0277 1.8790 0.7534 0.7034 0.7685 0.7626 0.7700 1.7085 0.7634 1.7600 0.7632 0.7746 0.7577 1.7412 0.7677 1.7259 0.7704 1.7386 0.7642 0.7460 3.5791 1.0204 1.0455 1.0277 1.8790 0.7534 0.7034 0.7685 0.7626 0.7700 1.7085 0.7634 1.7600 0.7632 0.7746 0.7577 1.7412 0.7677 1.7259 0.7704 1.7386 0.7642 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8396 0.9844 0.9591 0.7223 0.1394 0.3841 0.7335 0.6094 0.3093 0.7675 0.7602 0.7395 0.7585 0.5929 0.5386 0.5390 0.2217 0.1775 0.2171 0.7382 0.7692 0.7613 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 -0.007467365 -781.984064408355 1.69516 -0.86432 0.83084 -3.70900 3.38869 -0.32031 4.25344 -3.85772 0.39572 0.97442 2.47677 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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; 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 656.2651119528 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 1.871e-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 0.018 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:1,2,3,4,11,5,7;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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; -782.04778878 656.26511195 -1438.31290073 -2378.14717915 939.83427842 -1559.38251743 777.33472866 2.00606310 45.999995743875 45.999995743875 91.999991487750 -49.269560511006 -4.186722991094 -53.456283502101 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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-16.6931 -16.6101 -16.5428 -16.4482 -16.1442 -15.8533 -15.7419 -15.5308 -15.1386 -14.8895 -14.7927 -14.7269 -14.6989 -14.3857 -0.8834 -0.5996 -0.2331 0.1191 0.7126 1.7489 1.9065 1.9879 2.0249 3.9715 4.3562 4.3834 4.5480 5.3253 5.8488 5.8932 7.0066 7.9900 9.0167 10.2012 11.2865 16.4535 17.5795 17.9776 18.8050 19.1358 19.1889 19.6188 20.3367 20.8200 21.1331 21.7552 21.9899 22.0899 22.3324 22.8046 22.9503 23.1406 23.6925 24.6818 25.1591 25.8084 26.1840 26.8169 27.1755 27.3748 27.7712 28.0542 28.2934 28.6097 28.9317 29.1458 29.4451 29.8485 30.2106 30.3513 30.9289 31.2685 31.4914 31.9525 32.4422 32.9932 33.8212 34.0158 34.9139 35.5385 36.5287 36.7879 38.5618 41.6893 41.7558 41.8551 42.3378 43.2411 43.5295 43.7183 43.8170 43.8338 43.9898 44.1089 44.2865 44.3646 44.4867 44.6121 45.0928 45.3160 45.5178 45.5640 45.8507 46.1673 46.5382 47.0615 47.9074 48.3975 48.7731 48.9319 49.6057 52.3535 56.4945 60.9303 61.1993 61.3622 61.4450 62.1423 64.3647 64.6853 66.0836 67.9736 68.2445 68.4765 68.8047 69.7786 72.4449 74.0670 74.3955 77.5377 78.3593 84.2717 85.1365 85.6596 266.9348 683.5688 683.6239 686.9442 689.1268 692.7782 693.6568 886.5550 887.1277 895.5348 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 0.752839 -0.394842 -0.368832 -0.378343 -0.763125 0.519196 0.548413 0.463403 0.471305 0.473871 -0.869778 0.471731 -0.854879 0.510899 0.500596 0.515457 -0.832906 0.476350 -0.829514 0.461373 -0.832276 0.469870 0.489192 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 4.2472 9.3948 9.3688 9.3783 8.7631 0.4808 0.4516 0.5366 0.5287 0.5261 8.8698 0.5283 8.8549 0.4891 0.4994 0.4845 8.8329 0.5237 8.8295 0.5386 8.8323 0.5301 0.5108 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 0.7528 -0.3948 -0.3688 -0.3783 -0.7631 0.5192 0.5484 0.4634 0.4713 0.4739 -0.8698 0.4717 -0.8549 0.5109 0.5006 0.5155 -0.8329 0.4763 -0.8295 0.4614 -0.8323 0.4699 0.4892 3.5791 1.0204 1.0455 1.0277 1.8791 0.7534 0.7034 0.7685 0.7627 0.7700 1.7085 0.7634 1.7600 0.7632 0.7746 0.7577 1.7412 0.7677 1.7259 0.7704 1.7386 0.7642 0.7460 3.5791 1.0204 1.0455 1.0277 1.8791 0.7534 0.7034 0.7685 0.7627 0.7700 1.7085 0.7634 1.7600 0.7632 0.7746 0.7577 1.7412 0.7677 1.7259 0.7704 1.7386 0.7642 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8396 0.9843 0.9591 0.7223 0.1394 0.3841 0.7335 0.6094 0.3093 0.7675 0.7602 0.7395 0.7585 0.5929 0.5386 0.5390 0.2217 0.1775 0.2171 0.7382 0.7692 0.7613 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 -0.007467365 -781.984060527542 1.69516 -0.86432 0.83084 -3.70900 3.38869 -0.32031 4.25344 -3.85771 0.39573 0.97442 2.47678