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:.1449,-.0069,-.3682;-.3948,-.9052,.5355;-.8615,.5082,-1.2264;.8049,1.007,.2645;1.0864,-.7789,-1.271;-2.1947,1.1712,-.676;2.1391,-.921,-.9196;3.1013,-3.8231,1.1345;-3.6294,4.5314,.0206;-3.47,-.5847,2.094;3.3467,-1.0752,-.5135;3.6493,-.3258,.0135;-2.9707,1.472,-.1331;-2.9217,2.4774,.031;3.5155,-1.9081,.011;-2.964,.9132,.7454;-2.8618,3.9748,.1804;-2.2994,4.427,.8154;3.8024,-3.2096,.9021;4.584,-3.7384,.7208;-2.782,.0634,1.9114;-1.952,-.4235,1.8066;1.0616,-.5091,-2.1972; 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 644.1299784119 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 1.887e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.074 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:.1449,-.0069,-.3682;-.3948,-.9052,.5355;-.8615,.5082,-1.2264;.8049,1.007,.2645;1.0864,-.7789,-1.271;-2.1947,1.1712,-.676;2.1391,-.921,-.9196;3.1013,-3.8231,1.1345;-3.6294,4.5314,.0206;-3.47,-.5847,2.094;3.3467,-1.0752,-.5135;3.6493,-.3258,.0135;-2.9707,1.472,-.1331;-2.9217,2.4774,.031;3.5155,-1.9081,.011;-2.964,.9132,.7454;-2.8618,3.9748,.1804;-2.2994,4.427,.8154;3.8024,-3.2096,.9021;4.584,-3.7384,.7208;-2.782,.0634,1.9114;-1.952,-.4235,1.8066;1.0616,-.5091,-2.1972; -782.04734624 644.12997841 -1426.17732465 -2354.25456515 928.07724051 -1559.38442236 777.33707612 2.00605949 46.000033168307 46.000033168307 92.000066336614 -49.269959142837 -4.186933977498 -53.456893120335 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 -685.6589 -685.1095 -684.8112 -535.8396 -535.0843 -535.0327 -534.9481 -534.7252 -534.4375 -195.8778 -39.3181 -38.1283 -37.7401 -36.3071 -35.4224 -35.0092 -34.8055 -34.6387 -34.2272 -22.0665 -21.8277 -21.3856 -21.1547 -20.8791 -20.6750 -20.6645 -20.2737 -19.6001 -18.8319 -18.6702 -17.7317 -17.3470 -16.7287 -16.5823 -16.4401 -16.1409 -16.0311 -15.7118 -15.6153 -15.4615 -14.9496 -14.8226 -14.7270 -14.7129 -14.4392 -14.2002 -0.7865 -0.4891 -0.2110 0.2594 0.9330 1.7555 1.7824 2.1545 2.2970 3.9341 4.3078 4.4032 5.1150 5.5420 5.9659 6.1540 7.1338 8.0621 9.4974 9.8837 11.6236 16.7790 17.9023 18.3959 18.6747 19.0226 19.2655 19.4983 20.2692 21.0308 21.3407 21.7606 21.9688 22.3210 22.5317 22.7647 23.0468 23.4295 23.6636 24.5252 25.2946 25.8022 26.2933 27.3761 27.4915 27.5989 27.7414 28.0272 28.5054 28.8248 28.9536 29.0550 29.5507 29.6426 30.2436 30.4856 30.8099 31.1816 31.6897 31.9032 32.2213 32.9044 33.4122 34.1931 34.6345 34.9630 37.0917 37.8964 39.1710 41.5518 41.8701 42.1312 42.5355 43.2200 43.5614 43.8472 43.9261 43.9815 44.0140 44.2521 44.3924 44.5448 44.6843 44.7079 45.2803 45.4379 45.5027 45.6515 46.0353 46.5876 46.6986 47.1689 47.9249 48.6281 48.9824 49.0909 49.5638 52.3931 56.2248 59.6939 61.1160 61.6120 61.8820 63.8852 64.7480 65.2870 66.6707 67.9085 68.3744 68.5531 68.6787 69.8434 72.6315 74.0928 75.1317 76.9435 78.4518 84.5192 85.4970 85.7082 266.7841 683.6140 683.7199 687.1232 689.3473 693.0395 693.8180 886.5513 887.5287 895.6539 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 0.752777 -0.371514 -0.408699 -0.346038 -0.760158 0.524512 0.544781 0.459604 0.473217 0.468880 -0.870733 0.470733 -0.871741 0.516979 0.498399 0.512702 -0.832475 0.471894 -0.828245 0.461995 -0.840429 0.484218 0.489341 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 9.3715 9.4087 9.3460 8.7602 0.4755 0.4552 0.5404 0.5268 0.5311 8.8707 0.5293 8.8717 0.4830 0.5016 0.4873 8.8325 0.5281 8.8282 0.5380 8.8404 0.5158 0.5107 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 -0.3715 -0.4087 -0.3460 -0.7602 0.5245 0.5448 0.4596 0.4732 0.4689 -0.8707 0.4707 -0.8717 0.5170 0.4984 0.5127 -0.8325 0.4719 -0.8282 0.4620 -0.8404 0.4842 0.4893 3.5756 1.0438 1.0020 1.0736 1.8850 0.7481 0.7076 0.7718 0.7606 0.7650 1.7079 0.7643 1.7309 0.7582 0.7762 0.7604 1.7336 0.7618 1.7253 0.7697 1.7385 0.7701 0.7465 3.5756 1.0438 1.0020 1.0736 1.8850 0.7481 0.7076 0.7718 0.7606 0.7650 1.7079 0.7643 1.7309 0.7582 0.7762 0.7604 1.7336 0.7618 1.7253 0.7697 1.7385 0.7701 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 0.9486 0.8114 1.0381 0.7075 0.1436 0.4040 0.7335 0.5978 0.2962 0.7706 0.7582 0.7628 0.7590 0.5984 0.5501 0.5177 0.2038 0.1741 0.2404 0.7594 0.7687 0.7070 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 -0.007180219 -781.983416391597 -0.27666 -0.02843 -0.30508 -0.33314 0.36529 0.03214 3.63343 -2.92800 0.70543 0.76924 1.95526 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:.1457,-.0071,-.3685;-.3918,-.9049,.5371;-.8619,.5038,-1.2272;.804,1.0097,.2627;1.089,-.7774,-1.2713;-2.1936,1.1718,-.6747;2.1402,-.9188,-.9181;3.102,-3.8241,1.1342;-3.629,4.5309,.018;-3.4724,-.5828,2.0944;3.3462,-1.0746,-.5119;3.6499,-.3264,.0134;-2.9697,1.4723,-.1321;-2.9243,2.4778,.0314;3.5138,-1.9072,.0131;-2.9629,.9137,.7465;-2.8614,3.9756,.1798;-2.302,4.4284,.8165;3.8032,-3.2109,.901;4.5833,-3.7403,.7167;-2.7833,.0633,1.9114;-1.9543,-.4253,1.8082;1.063,-.5113,-2.1984; 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 644.0949308857 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 1.877e-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 0.017 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:.1457,-.0071,-.3685;-.3918,-.9049,.5371;-.8619,.5038,-1.2272;.804,1.0097,.2627;1.089,-.7774,-1.2713;-2.1936,1.1718,-.6747;2.1402,-.9188,-.9181;3.102,-3.8241,1.1342;-3.629,4.5309,.018;-3.4724,-.5828,2.0944;3.3462,-1.0746,-.5119;3.6499,-.3264,.0134;-2.9697,1.4723,-.1321;-2.9243,2.4778,.0314;3.5138,-1.9072,.0131;-2.9629,.9137,.7465;-2.8614,3.9756,.1798;-2.302,4.4284,.8165;3.8032,-3.2109,.901;4.5833,-3.7403,.7167;-2.7833,.0633,1.9114;-1.9543,-.4253,1.8082;1.063,-.5113,-2.1984; -782.04730589 644.09493089 -1426.14223678 -2354.18621352 928.04397674 -1559.39278228 777.34547639 2.00604857 46.000032854199 46.000032854199 92.000065708399 -49.271091200896 -4.186997640186 -53.458088841082 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 -685.6544 -685.1063 -684.8032 -535.8415 -535.0778 -535.0332 -534.9532 -534.7234 -534.4345 -195.8749 -39.3130 -38.1236 -37.7315 -36.3102 -35.4268 -35.0164 -34.8134 -34.6395 -34.2304 -22.0718 -21.8300 -21.3950 -21.1563 -20.8839 -20.6855 -20.6721 -20.2717 -19.5955 -18.8280 -18.6652 -17.7332 -17.3460 -16.7283 -16.5789 -16.4373 -16.1372 -16.0308 -15.7077 -15.6114 -15.4604 -14.9439 -14.8256 -14.7232 -14.7182 -14.4396 -14.1980 -0.7846 -0.4831 -0.2105 0.2636 0.9443 1.7562 1.7843 2.1574 2.2932 3.9430 4.3096 4.4060 5.1159 5.5458 5.9694 6.1606 7.1536 8.0612 9.5065 9.8831 11.6213 16.7780 17.9010 18.3951 18.6781 19.0195 19.2619 19.4979 20.2690 21.0308 21.3500 21.7612 21.9780 22.3258 22.5351 22.7701 23.0549 23.4317 23.6641 24.5304 25.2982 25.8082 26.2896 27.3794 27.4941 27.5953 27.7462 28.0272 28.5087 28.8241 28.9579 29.0604 29.5533 29.6467 30.2383 30.4829 30.8099 31.1822 31.6914 31.9007 32.2235 32.9081 33.4122 34.1941 34.6390 34.9751 37.0814 37.9130 39.1691 41.5604 41.8712 42.1273 42.5355 43.2127 43.5633 43.8459 43.9224 43.9763 44.0085 44.2447 44.3881 44.5474 44.6836 44.7083 45.2819 45.4394 45.5011 45.6505 46.0391 46.5943 46.6992 47.1810 47.9500 48.6269 48.9894 49.0952 49.5700 52.4029 56.2190 59.6625 61.1286 61.6183 61.8771 63.8962 64.7990 65.2834 66.6799 67.9276 68.3809 68.5709 68.6876 69.8560 72.6391 74.0865 75.1368 76.9616 78.5099 84.5374 85.4989 85.6991 266.7843 683.6124 683.7274 687.1170 689.3549 693.0402 693.8424 886.5588 887.5254 895.6572 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 0.753062 -0.371448 -0.408470 -0.346610 -0.760632 0.524659 0.545111 0.459534 0.473095 0.468964 -0.870946 0.470759 -0.871962 0.517039 0.498418 0.512883 -0.832425 0.471942 -0.828212 0.461984 -0.840375 0.484232 0.489396 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 4.2469 9.3714 9.4085 9.3466 8.7606 0.4753 0.4549 0.5405 0.5269 0.5310 8.8709 0.5292 8.8720 0.4830 0.5016 0.4871 8.8324 0.5281 8.8282 0.5380 8.8404 0.5158 0.5106 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 0.7531 -0.3714 -0.4085 -0.3466 -0.7606 0.5247 0.5451 0.4595 0.4731 0.4690 -0.8709 0.4708 -0.8720 0.5170 0.4984 0.5129 -0.8324 0.4719 -0.8282 0.4620 -0.8404 0.4842 0.4894 3.5754 1.0439 1.0023 1.0728 1.8842 0.7480 0.7072 0.7719 0.7607 0.7649 1.7075 0.7643 1.7306 0.7582 0.7762 0.7601 1.7338 0.7617 1.7253 0.7697 1.7385 0.7700 0.7466 3.5754 1.0439 1.0023 1.0728 1.8842 0.7480 0.7072 0.7719 0.7607 0.7649 1.7075 0.7643 1.7306 0.7582 0.7762 0.7601 1.7338 0.7617 1.7253 0.7697 1.7385 0.7700 0.7466 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9491 0.8119 1.0374 0.7070 0.1435 0.4040 0.7334 0.5978 0.2959 0.7707 0.7583 0.7627 0.7590 0.5985 0.5501 0.5176 0.2039 0.1741 0.2403 0.7594 0.7687 0.7073 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 -0.007178846 -781.983434445397 -0.28837 -0.02828 -0.31666 -0.33167 0.36325 0.03158 3.63603 -2.92989 0.70615 0.77454 1.96872 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:.147,-.0066,-.3699;-.3855,-.9033,.5395;-.8627,.496,-1.2297;.8024,1.0154,.2582;1.0942,-.7743,-1.2718;-2.1951,1.168,-.6748;2.143,-.9148,-.9162;3.1028,-3.8268,1.1333;-3.6313,4.529,.0101;-3.4786,-.5781,2.0968;3.3464,-1.073,-.5064;3.654,-.3262,.0163;-2.9667,1.4738,-.1296;-2.9185,2.4789,.0333;3.5147,-1.9062,.0165;-2.962,.9139,.7482;-2.863,3.9777,.1802;-2.3112,4.435,.8198;3.8046,-3.2149,.8983;4.581,-3.7465,.7055;-2.7867,.0641,1.9123;-1.9596,-.4281,1.8133;1.0647,-.5172,-2.2011; 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 643.9294910357 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.026 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:.147,-.0066,-.3699;-.3855,-.9033,.5395;-.8627,.496,-1.2297;.8024,1.0154,.2582;1.0942,-.7743,-1.2718;-2.1951,1.168,-.6748;2.143,-.9148,-.9162;3.1028,-3.8268,1.1333;-3.6313,4.529,.0101;-3.4786,-.5781,2.0968;3.3464,-1.073,-.5064;3.654,-.3262,.0163;-2.9667,1.4738,-.1296;-2.9185,2.4789,.0333;3.5147,-1.9062,.0165;-2.962,.9139,.7482;-2.863,3.9777,.1802;-2.3112,4.435,.8198;3.8046,-3.2149,.8983;4.581,-3.7465,.7055;-2.7867,.0641,1.9123;-1.9596,-.4281,1.8133;1.0647,-.5172,-2.2011; -782.04719166 643.92949104 -1425.97668269 -2353.86907338 927.89239068 -1559.39752554 777.35033388 2.00604214 46.000033153325 46.000033153325 92.000066306650 -49.272016444484 -4.187008197489 -53.459024641973 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 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-16.7250 -16.5684 -16.4314 -16.1262 -16.0293 -15.6967 -15.6013 -15.4502 -14.9300 -14.8229 -14.7281 -14.7062 -14.4341 -14.1919 -0.7815 -0.4730 -0.2133 0.2708 0.9588 1.7560 1.7870 2.1618 2.2812 3.9532 4.3214 4.4148 5.1128 5.5516 5.9756 6.1673 7.1840 8.0599 9.5288 9.8868 11.6190 16.7846 17.9039 18.3947 18.6724 19.0247 19.2583 19.5044 20.2714 21.0269 21.3553 21.7646 21.9883 22.3316 22.5397 22.7785 23.0674 23.4246 23.6650 24.5329 25.3103 25.8182 26.2837 27.3805 27.5046 27.5801 27.7592 28.0330 28.5151 28.8318 28.9654 29.0746 29.5633 29.6574 30.2331 30.4814 30.8159 31.1920 31.6998 31.9000 32.2239 32.9023 33.4127 34.2009 34.6398 35.0025 37.0514 37.9458 39.1497 41.5781 41.8802 42.1230 42.5370 43.2131 43.5671 43.8454 43.9230 43.9738 44.0139 44.2468 44.3858 44.5541 44.6853 44.7128 45.2889 45.4416 45.5037 45.6504 46.0477 46.6151 46.7112 47.2121 47.9918 48.6103 48.9983 49.1064 49.5849 52.4215 56.2088 59.6027 61.1408 61.6264 61.8478 63.9183 64.8563 65.2860 66.6917 67.9419 68.3911 68.5926 68.6992 69.8845 72.6531 74.0720 75.1305 76.9816 78.5937 84.5737 85.5017 85.6869 266.7936 683.6009 683.7372 687.1038 689.3651 693.0368 693.8692 886.5754 887.5230 895.6664 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 0.753475 -0.371380 -0.408006 -0.347636 -0.761406 0.524757 0.545727 0.459439 0.472982 0.469118 -0.871445 0.470789 -0.872181 0.517275 0.498436 0.513238 -0.832421 0.471935 -0.828107 0.461838 -0.840031 0.484200 0.489406 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 4.2465 9.3714 9.4080 9.3476 8.7614 0.4752 0.4543 0.5406 0.5270 0.5309 8.8714 0.5292 8.8722 0.4827 0.5016 0.4868 8.8324 0.5281 8.8281 0.5382 8.8400 0.5158 0.5106 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 0.7535 -0.3714 -0.4080 -0.3476 -0.7614 0.5248 0.5457 0.4594 0.4730 0.4691 -0.8714 0.4708 -0.8722 0.5173 0.4984 0.5132 -0.8324 0.4719 -0.8281 0.4618 -0.8400 0.4842 0.4894 3.5752 1.0439 1.0031 1.0715 1.8830 0.7480 0.7065 0.7719 0.7608 0.7647 1.7065 0.7642 1.7302 0.7580 0.7762 0.7597 1.7337 0.7617 1.7253 0.7698 1.7388 0.7698 0.7467 3.5752 1.0439 1.0031 1.0715 1.8830 0.7480 0.7065 0.7719 0.7608 0.7647 1.7065 0.7642 1.7302 0.7580 0.7762 0.7597 1.7337 0.7617 1.7253 0.7698 1.7388 0.7698 0.7467 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9502 0.8130 1.0360 0.7059 0.1432 0.4042 0.7334 0.5980 0.2950 0.7708 0.7584 0.7626 0.7590 0.5987 0.5499 0.5171 0.2038 0.1739 0.2403 0.7594 0.7688 0.7082 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 -0.007173275 -781.983450671782 -0.30981 -0.02921 -0.33902 -0.34077 0.36380 0.02303 3.64145 -2.94021 0.70124 0.77923 1.98065 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:.1471,-.0058,-.3711;-.3856,-.9016,.5389;-.8621,.4953,-1.2321;.8016,1.017,.2565;1.0957,-.7737,-1.2713;-2.1923,1.171,-.6731;2.1444,-.9143,-.9152;3.1039,-3.8278,1.1334;-3.6326,4.5288,.0042;-3.4816,-.5768,2.0983;3.348,-1.0726,-.5037;3.6574,-.3255,.0189;-2.9653,1.4738,-.1285;-2.9219,2.4792,.0338;3.516,-1.9064,.0185;-2.9597,.9144,.7499;-2.8647,3.9781,.1795;-2.3165,4.4369,.8214;3.8065,-3.2176,.8967;4.5802,-3.7513,.6981;-2.7883,.0642,1.9136;-1.9614,-.4289,1.8172;1.0649,-.5206,-2.2016; 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 643.8126967670 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.061 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:.1471,-.0058,-.3711;-.3856,-.9016,.5389;-.8621,.4953,-1.2321;.8016,1.017,.2565;1.0957,-.7737,-1.2713;-2.1923,1.171,-.6731;2.1444,-.9143,-.9152;3.1039,-3.8278,1.1334;-3.6326,4.5288,.0042;-3.4816,-.5768,2.0983;3.348,-1.0726,-.5037;3.6574,-.3255,.0189;-2.9653,1.4738,-.1285;-2.9219,2.4792,.0338;3.516,-1.9064,.0185;-2.9597,.9144,.7499;-2.8647,3.9781,.1795;-2.3165,4.4369,.8214;3.8065,-3.2176,.8967;4.5802,-3.7513,.6981;-2.7883,.0642,1.9136;-1.9614,-.4289,1.8172;1.0649,-.5206,-2.2016; -782.04717455 643.81269677 -1425.85987132 -2353.64850148 927.78863016 -1559.39440550 777.34723095 2.00604613 46.000031312222 46.000031312222 92.000062624444 -49.271642150355 -4.186954080152 -53.458596230506 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.3313 -16.7218 -16.5634 -16.4265 -16.1207 -16.0271 -15.6920 -15.5956 -15.4465 -14.9241 -14.8236 -14.7292 -14.6994 -14.4306 -14.1887 -0.7836 -0.4726 -0.2165 0.2719 0.9559 1.7542 1.7848 2.1625 2.2767 3.9572 4.3240 4.4131 5.1100 5.5597 5.9773 6.1714 7.1805 8.0635 9.5379 9.8925 11.6272 16.7893 17.9137 18.3962 18.6773 19.0240 19.2595 19.5097 20.2764 21.0295 21.3494 21.7562 21.9857 22.3304 22.5403 22.7820 23.0681 23.4223 23.6629 24.5287 25.3143 25.8195 26.2799 27.3865 27.5033 27.5743 27.7645 28.0339 28.5146 28.8286 28.9695 29.0797 29.5674 29.6590 30.2327 30.4829 30.8138 31.1938 31.7019 31.8979 32.2292 32.8987 33.4185 34.2072 34.6468 35.0071 37.0300 37.9528 39.1559 41.5852 41.8895 42.1282 42.5386 43.2113 43.5734 43.8478 43.9240 43.9754 44.0209 44.2463 44.3847 44.5577 44.6862 44.7157 45.2955 45.4428 45.5138 45.6515 46.0534 46.6255 46.7186 47.2143 47.9979 48.6100 49.0045 49.1049 49.5821 52.4339 56.2139 59.5901 61.1329 61.6257 61.8276 63.9277 64.8418 65.2938 66.7009 67.9326 68.3910 68.5912 68.6978 69.8839 72.6501 74.0732 75.1324 76.9849 78.5767 84.5914 85.5054 85.6949 266.8038 683.5963 683.7346 687.0962 689.3640 693.0461 693.8588 886.5819 887.5303 895.6766 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 0.753282 -0.371383 -0.407834 -0.347660 -0.761529 0.524897 0.545798 0.459382 0.472934 0.469232 -0.871644 0.470832 -0.872395 0.517239 0.498412 0.513421 -0.832442 0.472008 -0.828037 0.461793 -0.839935 0.484208 0.489424 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 4.2467 9.3714 9.4078 9.3477 8.7615 0.4751 0.4542 0.5406 0.5271 0.5308 8.8716 0.5292 8.8724 0.4828 0.5016 0.4866 8.8324 0.5280 8.8280 0.5382 8.8399 0.5158 0.5106 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 0.7533 -0.3714 -0.4078 -0.3477 -0.7615 0.5249 0.5458 0.4594 0.4729 0.4692 -0.8716 0.4708 -0.8724 0.5172 0.4984 0.5134 -0.8324 0.4720 -0.8280 0.4618 -0.8399 0.4842 0.4894 3.5756 1.0438 1.0034 1.0714 1.8828 0.7479 0.7065 0.7720 0.7608 0.7647 1.7062 0.7642 1.7299 0.7582 0.7762 0.7594 1.7338 0.7617 1.7253 0.7698 1.7389 0.7697 0.7467 3.5756 1.0438 1.0034 1.0714 1.8828 0.7479 0.7065 0.7720 0.7608 0.7647 1.7062 0.7642 1.7299 0.7582 0.7762 0.7594 1.7338 0.7617 1.7253 0.7698 1.7389 0.7697 0.7467 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9506 0.8133 1.0359 0.7056 0.1432 0.4044 0.7333 0.5979 0.2947 0.7708 0.7585 0.7624 0.7590 0.5987 0.5500 0.5168 0.2038 0.1738 0.2402 0.7593 0.7689 0.7085 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 -0.007169933 -781.983463015812 -0.31443 -0.03375 -0.34818 -0.34729 0.37065 0.02336 3.65170 -2.95008 0.70162 0.78361 1.99177 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:.1473,-.0039,-.3721;-.3887,-.8988,.5368;-.8593,.4988,-1.2349;.8018,1.0177,.2565;1.0968,-.7738,-1.2694;-2.191,1.1713,-.6732;2.1455,-.9146,-.913;3.1057,-3.8292,1.1336;-3.6363,4.5275,-.0028;-3.484,-.5743,2.1008;3.3505,-1.0727,-.5015;3.6601,-.3255,.0222;-2.9635,1.4737,-.1277;-2.9191,2.4791,.0347;3.5184,-1.9072,.0196;-2.9592,.9135,.7505;-2.8687,3.9783,.1794;-2.3246,4.4402,.8228;3.8093,-3.2214,.8937;4.5798,-3.7577,.6894;-2.7898,.066,1.9161;-1.963,-.4274,1.8213;1.0658,-.524,-2.2005; 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 643.6791079602 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 1.875e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1473,-.0039,-.3721;-.3887,-.8988,.5368;-.8593,.4988,-1.2349;.8018,1.0177,.2565;1.0968,-.7738,-1.2694;-2.191,1.1713,-.6732;2.1455,-.9146,-.913;3.1057,-3.8292,1.1336;-3.6363,4.5275,-.0028;-3.484,-.5743,2.1008;3.3505,-1.0727,-.5015;3.6601,-.3255,.0222;-2.9635,1.4737,-.1277;-2.9191,2.4791,.0347;3.5184,-1.9072,.0196;-2.9592,.9135,.7505;-2.8687,3.9783,.1794;-2.3246,4.4402,.8228;3.8093,-3.2214,.8937;4.5798,-3.7577,.6894;-2.7898,.066,1.9161;-1.963,-.4274,1.8213;1.0658,-.524,-2.2005; -782.04717556 643.67910796 -1425.72628352 -2353.38799890 927.66171539 -1559.38937188 777.34219633 2.00605265 46.000029413354 46.000029413354 92.000058826709 -49.271083496689 -4.186897530874 -53.457981027563 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 -685.6396 -685.0829 -684.7775 -535.8412 -535.0628 -535.0254 -534.9685 -534.6980 -534.4235 -195.8553 -39.2959 -38.1047 -37.7043 -36.3098 -35.4078 -35.0148 -34.8218 -34.6238 -34.2151 -22.0712 -21.8313 -21.4010 -21.1553 -20.8759 -20.6894 -20.6739 -20.2590 -19.5786 -18.8121 -18.6452 -17.7259 -17.3268 -16.7199 -16.5611 -16.4242 -16.1175 -16.0249 -15.6902 -15.5917 -15.4444 -14.9219 -14.8202 -14.7309 -14.6958 -14.4280 -14.1865 -0.7841 -0.4727 -0.2188 0.2714 0.9531 1.7531 1.7837 2.1630 2.2726 3.9557 4.3283 4.4101 5.1056 5.5635 5.9773 6.1678 7.1738 8.0629 9.5412 9.9012 11.6366 16.8013 17.9243 18.4000 18.6730 19.0267 19.2666 19.5145 20.2798 21.0286 21.3435 21.7539 21.9821 22.3285 22.5404 22.7850 23.0674 23.4175 23.6628 24.5248 25.3156 25.8189 26.2779 27.3875 27.5020 27.5655 27.7705 28.0366 28.5149 28.8309 28.9697 29.0770 29.5723 29.6605 30.2386 30.4888 30.8086 31.1983 31.7051 31.8955 32.2293 32.8972 33.4244 34.2136 34.6491 35.0019 37.0060 37.9535 39.1533 41.5880 41.8975 42.1364 42.5399 43.2172 43.5818 43.8499 43.9264 43.9769 44.0272 44.2533 44.3846 44.5602 44.6890 44.7182 45.3007 45.4387 45.5270 45.6516 46.0543 46.6339 46.7273 47.2109 47.9930 48.6024 49.0075 49.1021 49.5706 52.4374 56.2209 59.5847 61.1271 61.6255 61.8101 63.9328 64.8290 65.3059 66.7103 67.9225 68.3918 68.5863 68.6961 69.8786 72.6426 74.0708 75.1231 76.9862 78.5377 84.5971 85.5081 85.7092 266.8134 683.5916 683.7327 687.0948 689.3593 693.0505 693.8464 886.5848 887.5389 895.6847 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 0.752918 -0.371472 -0.407801 -0.347262 -0.761573 0.524938 0.545681 0.459320 0.472965 0.469268 -0.871502 0.470756 -0.872547 0.517284 0.498295 0.513482 -0.832494 0.471995 -0.828022 0.461786 -0.839665 0.484157 0.489494 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 4.2471 9.3715 9.4078 9.3473 8.7616 0.4751 0.4543 0.5407 0.5270 0.5307 8.8715 0.5292 8.8725 0.4827 0.5017 0.4865 8.8325 0.5280 8.8280 0.5382 8.8397 0.5158 0.5105 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 0.7529 -0.3715 -0.4078 -0.3473 -0.7616 0.5249 0.5457 0.4593 0.4730 0.4693 -0.8715 0.4708 -0.8725 0.5173 0.4983 0.5135 -0.8325 0.4720 -0.8280 0.4618 -0.8397 0.4842 0.4895 3.5761 1.0436 1.0035 1.0718 1.8827 0.7479 0.7067 0.7720 0.7608 0.7646 1.7064 0.7643 1.7296 0.7580 0.7763 0.7593 1.7336 0.7617 1.7252 0.7698 1.7393 0.7696 0.7466 3.5761 1.0436 1.0035 1.0718 1.8827 0.7479 0.7067 0.7720 0.7608 0.7646 1.7064 0.7643 1.7296 0.7580 0.7763 0.7593 1.7336 0.7617 1.7252 0.7698 1.7393 0.7696 0.7466 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9508 0.8134 1.0364 0.7055 0.1432 0.4045 0.7333 0.5978 0.2947 0.7708 0.7584 0.7624 0.7590 0.5989 0.5500 0.5165 0.2037 0.1737 0.2405 0.7593 0.7689 0.7088 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 -0.007166802 -781.983474102915 -0.31921 -0.03639 -0.35560 -0.36772 0.38597 0.01825 3.66022 -2.95945 0.70077 0.78605 1.99797 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:.1489,-.0007,-.3724;-.3911,-.8939,.5359;-.8546,.5035,-1.2382;.8041,1.0197,.2567;1.0992,-.7738,-1.2662;-2.1877,1.1726,-.6721;2.1477,-.9137,-.9106;3.1089,-3.8317,1.1346;-3.6416,4.5254,-.0149;-3.488,-.5701,2.1035;3.3536,-1.0724,-.4978;3.6623,-.3268,.0283;-2.9607,1.4733,-.1263;-2.919,2.4791,.0349;3.5223,-1.9086,.0203;-2.9569,.9139,.7527;-2.875,3.9784,.1781;-2.3389,4.4442,.8256;3.8136,-3.2277,.8883;4.5784,-3.7684,.6737;-2.7924,.069,1.9197;-1.966,-.4256,1.8275;1.0669,-.5298,-2.1989; 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 643.4758839603 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 1.878e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 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:.1489,-.0007,-.3724;-.3911,-.8939,.5359;-.8546,.5035,-1.2382;.8041,1.0197,.2567;1.0992,-.7738,-1.2662;-2.1877,1.1726,-.6721;2.1477,-.9137,-.9106;3.1089,-3.8317,1.1346;-3.6416,4.5254,-.0149;-3.488,-.5701,2.1035;3.3536,-1.0724,-.4978;3.6623,-.3268,.0283;-2.9607,1.4733,-.1263;-2.919,2.4791,.0349;3.5223,-1.9086,.0203;-2.9569,.9139,.7527;-2.875,3.9784,.1781;-2.3389,4.4442,.8256;3.8136,-3.2277,.8883;4.5784,-3.7684,.6737;-2.7924,.069,1.9197;-1.966,-.4256,1.8275;1.0669,-.5298,-2.1989; -782.04714851 643.47588396 -1425.52303247 -2352.99023069 927.46719822 -1559.38891672 777.34176822 2.00605317 46.000026689050 46.000026689050 92.000053378100 -49.271019227599 -4.186854666749 -53.457873894348 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 -685.6354 -685.0766 -684.7754 -535.8401 -535.0630 -535.0263 -534.9755 -534.6956 -534.4189 -195.8518 -39.2913 -38.0996 -37.7021 -36.3076 -35.4040 -35.0163 -34.8253 -34.6195 -34.2104 -22.0659 -21.8325 -21.3986 -21.1582 -20.8751 -20.6956 -20.6687 -20.2541 -19.5757 -18.8090 -18.6405 -17.7244 -17.3223 -16.7193 -16.5581 -16.4207 -16.1129 -16.0231 -15.6877 -15.5868 -15.4426 -14.9190 -14.8203 -14.7356 -14.6906 -14.4261 -14.1824 -0.7847 -0.4698 -0.2213 0.2723 0.9563 1.7511 1.7828 2.1647 2.2657 3.9552 4.3327 4.4123 5.0967 5.5649 5.9796 6.1659 7.1704 8.0608 9.5435 9.9117 11.6426 16.8142 17.9317 18.4018 18.6709 19.0254 19.2769 19.5239 20.2838 21.0281 21.3413 21.7489 21.9805 22.3268 22.5419 22.7930 23.0691 23.4132 23.6612 24.5183 25.3170 25.8186 26.2761 27.3936 27.4995 27.5542 27.7822 28.0392 28.5132 28.8299 28.9741 29.0746 29.5806 29.6639 30.2479 30.4968 30.8060 31.2068 31.7090 31.8902 32.2306 32.8918 33.4306 34.2181 34.6498 34.9962 36.9678 37.9505 39.1532 41.5823 41.9035 42.1369 42.5404 43.2157 43.5897 43.8503 43.9252 43.9760 44.0331 44.2556 44.3814 44.5651 44.6921 44.7211 45.3051 45.4328 45.5342 45.6517 46.0566 46.6441 46.7406 47.2103 47.9899 48.5976 49.0146 49.0997 49.5626 52.4395 56.2146 59.5659 61.1245 61.6269 61.7871 63.9383 64.8402 65.3219 66.7214 67.9188 68.3966 68.5874 68.6972 69.8757 72.6312 74.0730 75.1286 76.9865 78.5203 84.6062 85.5040 85.7179 266.8157 683.5853 683.7312 687.0901 689.3528 693.0613 693.8348 886.5813 887.5447 895.6902 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 0.752968 -0.371624 -0.407866 -0.346938 -0.761614 0.525061 0.545639 0.459230 0.472986 0.469379 -0.871737 0.470758 -0.872856 0.517334 0.498223 0.513631 -0.832616 0.472047 -0.827971 0.461725 -0.839367 0.484090 0.489518 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 4.2470 9.3716 9.4079 9.3469 8.7616 0.4749 0.4544 0.5408 0.5270 0.5306 8.8717 0.5292 8.8729 0.4827 0.5018 0.4864 8.8326 0.5280 8.8280 0.5383 8.8394 0.5159 0.5105 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 0.7530 -0.3716 -0.4079 -0.3469 -0.7616 0.5251 0.5456 0.4592 0.4730 0.4694 -0.8717 0.4708 -0.8729 0.5173 0.4982 0.5136 -0.8326 0.4720 -0.8280 0.4617 -0.8394 0.4841 0.4895 3.5760 1.0433 1.0036 1.0722 1.8826 0.7478 0.7068 0.7721 0.7608 0.7645 1.7061 0.7643 1.7291 0.7580 0.7764 0.7591 1.7334 0.7617 1.7252 0.7699 1.7398 0.7696 0.7466 3.5760 1.0433 1.0036 1.0722 1.8826 0.7478 0.7068 0.7721 0.7608 0.7645 1.7061 0.7643 1.7291 0.7580 0.7764 0.7591 1.7334 0.7617 1.7252 0.7699 1.7398 0.7696 0.7466 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9511 0.8133 1.0368 0.7049 0.1433 0.4050 0.7332 0.5976 0.2943 0.7709 0.7584 0.7623 0.7590 0.5991 0.5500 0.5160 0.2036 0.1735 0.2407 0.7593 0.7689 0.7094 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 -0.007162340 -781.983484529028 -0.34107 -0.03306 -0.37413 -0.40055 0.41148 0.01092 3.66346 -2.96591 0.69754 0.79162 2.01214 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:.1511,.0024,-.371;-.3927,-.8889,.537;-.8499,.5085,-1.2389;.8081,1.0213,.2584;1.1008,-.7743,-1.2629;-2.1842,1.1742,-.671;2.1485,-.9138,-.9071;3.113,-3.8338,1.136;-3.6465,4.5233,-.026;-3.4907,-.5656,2.1055;3.3553,-1.0729,-.4954;3.6634,-.3292,.0334;-2.9586,1.4729,-.1265;-2.9207,2.4789,.0342;3.5249,-1.9107,.0195;-2.9565,.914,.7529;-2.881,3.9784,.1766;-2.3528,4.4466,.8286;3.8184,-3.2336,.8821;4.5777,-3.7783,.659;-2.7944,.0727,1.9222;-1.9682,-.4226,1.8324;1.0686,-.5339,-2.1964; 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 643.3307551812 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 0.015 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1511,.0024,-.371;-.3927,-.8889,.537;-.8499,.5085,-1.2389;.8081,1.0213,.2584;1.1008,-.7743,-1.2629;-2.1842,1.1742,-.671;2.1485,-.9138,-.9071;3.113,-3.8338,1.136;-3.6465,4.5233,-.026;-3.4907,-.5656,2.1055;3.3553,-1.0729,-.4954;3.6634,-.3292,.0334;-2.9586,1.4729,-.1265;-2.9207,2.4789,.0342;3.5249,-1.9107,.0195;-2.9565,.914,.7529;-2.881,3.9784,.1766;-2.3528,4.4466,.8286;3.8184,-3.2336,.8821;4.5777,-3.7783,.659;-2.7944,.0727,1.9222;-1.9682,-.4226,1.8324;1.0686,-.5339,-2.1964; -782.04713302 643.33075518 -1425.37788820 -2352.70194647 927.32405827 -1559.39050244 777.34336942 2.00605108 46.000024466930 46.000024466930 92.000048933861 -49.271239643246 -4.186851908994 -53.458091552240 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 -685.6342 -685.0766 -684.7750 -535.8385 -535.0657 -535.0257 -534.9788 -534.6881 -534.4165 -195.8530 -39.2892 -38.0982 -37.7019 -36.3063 -35.4047 -35.0188 -34.8284 -34.6178 -34.2082 -22.0645 -21.8339 -21.4012 -21.1606 -20.8766 -20.6993 -20.6645 -20.2520 -19.5744 -18.8088 -18.6380 -17.7241 -17.3200 -16.7198 -16.5570 -16.4194 -16.1117 -16.0211 -15.6874 -15.5857 -15.4413 -14.9188 -14.8208 -14.7388 -14.6880 -14.4252 -14.1803 -0.7838 -0.4665 -0.2221 0.2731 0.9603 1.7514 1.7840 2.1669 2.2613 3.9573 4.3331 4.4135 5.0895 5.5648 5.9827 6.1681 7.1772 8.0541 9.5408 9.9158 11.6425 16.8224 17.9361 18.4019 18.6685 19.0216 19.2855 19.5293 20.2845 21.0252 21.3422 21.7468 21.9811 22.3264 22.5445 22.8001 23.0732 23.4138 23.6603 24.5151 25.3147 25.8162 26.2755 27.3982 27.4949 27.5465 27.7933 28.0402 28.5150 28.8287 28.9764 29.0723 29.5838 29.6685 30.2553 30.5029 30.8021 31.2114 31.7113 31.8887 32.2333 32.8912 33.4351 34.2201 34.6513 34.9898 36.9433 37.9475 39.1558 41.5756 41.9019 42.1338 42.5406 43.2139 43.5944 43.8513 43.9230 43.9734 44.0366 44.2553 44.3794 44.5682 44.6949 44.7239 45.3051 45.4276 45.5359 45.6520 46.0568 46.6516 46.7445 47.2120 47.9895 48.5957 49.0198 49.0974 49.5595 52.4357 56.2010 59.5473 61.1285 61.6315 61.7737 63.9387 64.8506 65.3247 66.7276 67.9242 68.4035 68.5931 68.7023 69.8801 72.6314 74.0853 75.1424 76.9856 78.5259 84.6055 85.4989 85.7180 266.8074 683.5847 683.7331 687.0897 689.3491 693.0679 693.8423 886.5763 887.5454 895.6877 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 0.753321 -0.371704 -0.407998 -0.346764 -0.761784 0.525204 0.545649 0.459154 0.472971 0.469378 -0.871761 0.470694 -0.873165 0.517379 0.498118 0.513666 -0.832663 0.472076 -0.828039 0.461727 -0.839075 0.484016 0.489600 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 4.2467 9.3717 9.4080 9.3468 8.7618 0.4748 0.4544 0.5408 0.5270 0.5306 8.8718 0.5293 8.8732 0.4826 0.5019 0.4863 8.8327 0.5279 8.8280 0.5383 8.8391 0.5160 0.5104 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 0.7533 -0.3717 -0.4080 -0.3468 -0.7618 0.5252 0.5456 0.4592 0.4730 0.4694 -0.8718 0.4707 -0.8732 0.5174 0.4981 0.5137 -0.8327 0.4721 -0.8280 0.4617 -0.8391 0.4840 0.4896 3.5756 1.0432 1.0035 1.0725 1.8824 0.7477 0.7069 0.7722 0.7608 0.7645 1.7061 0.7643 1.7286 0.7579 0.7765 0.7591 1.7334 0.7617 1.7250 0.7699 1.7402 0.7695 0.7466 3.5756 1.0432 1.0035 1.0725 1.8824 0.7477 0.7069 0.7722 0.7608 0.7645 1.7061 0.7643 1.7286 0.7579 0.7765 0.7591 1.7334 0.7617 1.7250 0.7699 1.7402 0.7695 0.7466 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9513 0.8131 1.0371 0.7044 0.1435 0.4054 0.7332 0.5973 0.2940 0.7710 0.7584 0.7623 0.7591 0.5994 0.5500 0.5158 0.2036 0.1733 0.2409 0.7592 0.7689 0.7097 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 -0.007159704 -781.983489572785 -0.36926 -0.02287 -0.39212 -0.43364 0.43636 0.00272 3.65421 -2.95900 0.69520 0.79817 2.02879 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:.1544,.0057,-.3675;-.3916,-.8835,.5412;-.8454,.5138,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6525,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.4731,-.1277;-2.9224,2.4793,.0313;3.527,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9789,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; 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 643.1626167271 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 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:.1544,.0057,-.3675;-.3916,-.8835,.5412;-.8454,.5138,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6525,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.4731,-.1277;-2.9224,2.4793,.0313;3.527,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9789,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; -782.04711193 643.16261673 -1425.20972866 -2352.36386914 927.15414049 -1559.39234930 777.34523738 2.00604863 46.000023260472 46.000023260472 92.000046520945 -49.271474644741 -4.186850010842 -53.458324655583 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 -685.6390 -685.0773 -684.7766 -535.8369 -535.0675 -535.0256 -534.9824 -534.6827 -534.4108 -195.8570 -39.2907 -38.1008 -37.7030 -36.3068 -35.4056 -35.0216 -34.8316 -34.6155 -34.2051 -22.0666 -21.8356 -21.4022 -21.1623 -20.8789 -20.7018 -20.6595 -20.2479 -19.5754 -18.8108 -18.6384 -17.7250 -17.3188 -16.7218 -16.5569 -16.4205 -16.1125 -16.0213 -15.6885 -15.5876 -15.4406 -14.9206 -14.8222 -14.7410 -14.6859 -14.4246 -14.1764 -0.7834 -0.4624 -0.2229 0.2739 0.9650 1.7525 1.7848 2.1701 2.2570 3.9568 4.3326 4.4175 5.0835 5.5614 5.9852 6.1710 7.1772 8.0463 9.5347 9.9178 11.6393 16.8239 17.9386 18.3974 18.6669 19.0164 19.2915 19.5364 20.2843 21.0237 21.3462 21.7449 21.9805 22.3264 22.5485 22.8077 23.0796 23.4123 23.6592 24.5104 25.3133 25.8119 26.2768 27.4047 27.4912 27.5398 27.8023 28.0391 28.5146 28.8267 28.9768 29.0703 29.5864 29.6709 30.2629 30.5051 30.8063 31.2169 31.7124 31.8905 32.2378 32.8839 33.4375 34.2180 34.6494 34.9844 36.9296 37.9373 39.1604 41.5656 41.8967 42.1287 42.5414 43.2106 43.5923 43.8507 43.9220 43.9724 44.0402 44.2524 44.3749 44.5734 44.6986 44.7271 45.3028 45.4216 45.5334 45.6529 46.0549 46.6526 46.7426 47.2111 47.9847 48.5964 49.0231 49.1009 49.5644 52.4265 56.1797 59.5368 61.1328 61.6376 61.7619 63.9370 64.8588 65.3252 66.7255 67.9305 68.4130 68.6000 68.7078 69.8916 72.6315 74.1050 75.1673 76.9718 78.5310 84.5975 85.4938 85.7137 266.7947 683.5857 683.7339 687.0883 689.3457 693.0765 693.8430 886.5694 887.5462 895.6806 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 0.753752 -0.371599 -0.408190 -0.346598 -0.761777 0.525264 0.545621 0.459047 0.472965 0.469412 -0.871941 0.470681 -0.873300 0.517363 0.498057 0.513632 -0.832666 0.472072 -0.828055 0.461694 -0.838933 0.483914 0.489587 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 9.3716 9.4082 9.3466 8.7618 0.4747 0.4544 0.5410 0.5270 0.5306 8.8719 0.5293 8.8733 0.4826 0.5019 0.4864 8.8327 0.5279 8.8281 0.5383 8.8389 0.5161 0.5104 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 -0.3716 -0.4082 -0.3466 -0.7618 0.5253 0.5456 0.4590 0.4730 0.4694 -0.8719 0.4707 -0.8733 0.5174 0.4981 0.5136 -0.8327 0.4721 -0.8281 0.4617 -0.8389 0.4839 0.4896 3.5749 1.0432 1.0033 1.0728 1.8824 0.7477 0.7070 0.7723 0.7608 0.7645 1.7058 0.7643 1.7284 0.7580 0.7766 0.7591 1.7334 0.7617 1.7249 0.7699 1.7403 0.7696 0.7466 3.5749 1.0432 1.0033 1.0728 1.8824 0.7477 0.7070 0.7723 0.7608 0.7645 1.7058 0.7643 1.7284 0.7580 0.7766 0.7591 1.7334 0.7617 1.7249 0.7699 1.7403 0.7696 0.7466 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9517 0.8125 1.0373 0.7038 0.1437 0.4060 0.7332 0.5970 0.2935 0.7711 0.7584 0.7622 0.7591 0.5998 0.5500 0.5159 0.2036 0.1731 0.2407 0.7593 0.7689 0.7101 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 -0.007156985 -781.983489684927 -0.40989 -0.00312 -0.41301 -0.46839 0.46300 -0.00539 3.62424 -2.93605 0.68818 0.80262 2.04010 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:.1544,.0057,-.3675;-.3916,-.8835,.5412;-.8454,.5138,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6525,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.4731,-.1277;-2.9224,2.4793,.0313;3.527,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9789,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; 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 643.1626167271 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 0.009 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 0.021 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:.1544,.0057,-.3675;-.3916,-.8835,.5412;-.8454,.5138,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6525,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.4731,-.1277;-2.9224,2.4793,.0313;3.527,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9789,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; -782.04710200 643.16261673 -1425.20971872 -2352.36338100 927.15366228 -1559.39173196 777.34462996 2.00604940 46.000023260248 46.000023260248 92.000046520496 -49.271456765137 -4.186849488522 -53.458306253658 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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