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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8762,.3139,.226;.8506,1.6983,.1989;.6338,-.209,-1.0428;2.0748,-.1706,.726;-.2148,-.1389,1.1851;-.1491,-1.1104,1.4781;-1.1889,.0784,.9178;-.1799,2.8503,-1.0233;-1.8103,1.7884,-1.997;1.6058,-2.9316,-.8364;-2.5661,.3671,.4615;-2.5156,.5495,-.5214;-.0141,-2.6044,1.8127;.3349,-2.7503,2.695;-3.1965,-.3459,.5828;.6846,-2.9118,1.1868;-2.1881,.8835,-2.0612;-1.438,.3311,-2.2998;-.9368,3.2241,-1.4922;-1.4307,3.7012,-.8224;1.9692,-3.0151,.049;2.3915,-2.1618,.2088; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.9057530237 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 2.093e-02 Time for diagonalization 0.010 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 0.031 sec 0 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8762,.3139,.226;.8506,1.6983,.1989;.6338,-.209,-1.0428;2.0748,-.1706,.726;-.2148,-.1389,1.1851;-.1491,-1.1104,1.4781;-1.1889,.0784,.9178;-.1799,2.8503,-1.0233;-1.8103,1.7884,-1.997;1.6058,-2.9316,-.8364;-2.5661,.3671,.4615;-2.5156,.5495,-.5214;-.0141,-2.6044,1.8127;.3349,-2.7503,2.695;-3.1965,-.3459,.5828;.6846,-2.9118,1.1868;-2.1881,.8835,-2.0612;-1.438,.3311,-2.2998;-.9368,3.2241,-1.4922;-1.4307,3.7012,-.8224;1.9692,-3.0151,.049;2.3915,-2.1618,.2088; -781.68855108 675.90575302 -1457.59430410 -2430.47814825 972.88384415 -1558.69596638 777.00741530 2.00602457 46.000056524002 46.000056524002 92.000113048005 -49.229897929103 -4.184798068567 -53.414695997670 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 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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 -681.7588 -681.7369 -681.6931 -531.4567 -531.1088 -531.0796 -530.8411 -530.6514 -530.4497 -192.4091 -35.7731 -34.5204 -34.4142 -31.8159 -31.2576 -30.9571 -30.7891 -30.6372 -30.1892 -17.8755 -17.8424 -17.0260 -16.8107 -16.7773 -16.5165 -16.2765 -16.0547 -15.3839 -15.1550 -13.8702 -13.4818 -13.1468 -13.0403 -12.7723 -12.6538 -12.5333 -12.3048 -12.1092 -11.8465 -11.6003 -11.4179 -10.9808 -10.7291 -10.6551 -10.4732 -10.1390 2.5606 2.9910 3.7035 3.9035 4.5562 5.4848 6.0224 6.5675 7.5915 7.7324 8.1208 8.2793 8.8450 8.9051 9.9491 10.2160 10.9467 13.1558 14.2528 14.9200 21.5836 22.0358 22.3319 23.1570 23.5199 23.7872 24.3614 24.7224 24.8159 25.3229 25.6719 26.2425 26.4675 26.5443 27.2239 27.6493 27.9189 28.4521 29.5672 29.6746 30.4343 30.6191 30.9500 31.1851 31.3980 31.6557 32.0090 32.2972 32.5544 33.0645 33.4395 33.6603 33.8562 34.3987 34.5301 34.8106 35.3065 35.6932 36.4595 36.7894 37.1011 37.6439 38.5855 39.6421 40.6728 41.0183 42.1563 45.1117 45.6519 46.0309 46.7540 47.3066 47.4931 47.6243 47.6677 47.7990 47.8383 48.0552 48.1573 48.2180 48.2859 48.4956 48.6076 48.6383 48.7629 48.8503 49.0798 49.4145 50.1086 51.6928 51.9513 52.5303 52.8788 53.4122 53.5653 56.0429 56.9305 59.4221 65.2182 66.0856 66.8935 67.4747 67.7937 68.0484 69.2358 69.3955 69.8192 72.2819 73.3495 73.7473 74.1182 75.2428 76.2298 79.8481 82.1814 88.3547 88.9604 89.2824 270.1354 687.5058 688.3573 691.3548 693.2588 695.4504 697.9165 890.6446 891.6425 899.7393 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734183 -0.374962 -0.397532 -0.382601 -0.808627 0.506487 0.516091 0.462416 0.462170 0.440628 -0.879162 0.469448 -0.865311 0.437290 0.433579 0.466276 -0.867454 0.436166 -0.845718 0.429875 -0.835816 0.462573 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2658 9.3750 9.3975 9.3826 8.8086 0.4935 0.4839 0.5376 0.5378 0.5594 8.8792 0.5306 8.8653 0.5627 0.5664 0.5337 8.8675 0.5638 8.8457 0.5701 8.8358 0.5374 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 0.7342 -0.3750 -0.3975 -0.3826 -0.8086 0.5065 0.5161 0.4624 0.4622 0.4406 -0.8792 0.4694 -0.8653 0.4373 0.4336 0.4663 -0.8675 0.4362 -0.8457 0.4299 -0.8358 0.4626 3.6164 1.0433 1.0077 1.0283 1.8233 0.7685 0.7560 0.7945 0.8084 0.7897 1.6704 0.8061 1.6929 0.7906 0.7943 0.8064 1.6897 0.8011 1.6928 0.7961 1.7189 0.7902 3.6164 1.0433 1.0077 1.0283 1.8233 0.7685 0.7560 0.7945 0.8084 0.7897 1.6704 0.8061 1.6929 0.7906 0.7943 0.8064 1.6897 0.8011 1.6928 0.7961 1.7189 0.7902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9359 0.9408 0.9329 0.7148 0.5422 0.5125 0.2189 0.2372 0.7198 0.6653 0.1450 0.7856 0.6029 0.7911 0.2001 0.7894 0.6458 0.1596 0.7783 0.7971 0.7303 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008198959 -781.620749145544 -10.79252 10.03250 -0.76002 -4.43179 3.46400 -0.96779 -0.42419 1.02498 0.60079 1.36938 3.48069 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3128,.2246;.851,1.6974,.1968;.6333,-.211,-1.0439;2.0748,-.1717,.7244;-.2141,-.139,1.1842;-.1493,-1.1103,1.4774;-1.188,.0786,.9176;-.1808,2.8527,-1.0222;-1.8111,1.7888,-1.9949;1.6088,-2.9344,-.8344;-2.5663,.3658,.4624;-2.5168,.5525,-.5196;-.0147,-2.6044,1.8132;.3353,-2.7518,2.6949;-3.1967,-.3476,.5816;.6818,-2.9136,1.186;-2.1878,.8836,-2.0608;-1.4371,.3323,-2.2995;-.9369,3.2263,-1.4928;-1.4321,3.7042,-.8244;1.9712,-3.0149,.0518;2.3914,-2.1602,.2096; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.8601062825 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 2.092e-02 Time for diagonalization 0.010 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 0.031 sec 0 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3128,.2246;.851,1.6974,.1968;.6333,-.211,-1.0439;2.0748,-.1717,.7244;-.2141,-.139,1.1842;-.1493,-1.1103,1.4774;-1.188,.0786,.9176;-.1808,2.8527,-1.0222;-1.8111,1.7888,-1.9949;1.6088,-2.9344,-.8344;-2.5663,.3658,.4624;-2.5168,.5525,-.5196;-.0147,-2.6044,1.8132;.3353,-2.7518,2.6949;-3.1967,-.3476,.5816;.6818,-2.9136,1.186;-2.1878,.8836,-2.0608;-1.4371,.3323,-2.2995;-.9369,3.2263,-1.4928;-1.4321,3.7042,-.8244;1.9712,-3.0149,.0518;2.3914,-2.1602,.2096; -781.68857755 675.86010628 -1457.54868383 -2430.38657817 972.83789433 -1558.69593823 777.00736067 2.00602468 46.000057075892 46.000057075892 92.000114151785 -49.229876447617 -4.184775440905 -53.414651888522 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7595 -681.7387 -681.6941 -531.4554 -531.1089 -531.0768 -530.8422 -530.6540 -530.4478 -192.4095 -35.7741 -34.5222 -34.4145 -31.8175 -31.2556 -30.9558 -30.7884 -30.6377 -30.1892 -17.8788 -17.8438 -17.0247 -16.8122 -16.7743 -16.5172 -16.2755 -16.0555 -15.3841 -15.1564 -13.8701 -13.4820 -13.1470 -13.0392 -12.7719 -12.6530 -12.5336 -12.3060 -12.1090 -11.8472 -11.6013 -11.4181 -10.9819 -10.7261 -10.6562 -10.4714 -10.1396 2.5613 2.9907 3.7025 3.9036 4.5585 5.4880 6.0228 6.5679 7.5874 7.7276 8.1227 8.2798 8.8440 8.9049 9.9440 10.2178 10.9483 13.1542 14.2536 14.9204 21.5852 22.0335 22.3383 23.1561 23.5184 23.7895 24.3612 24.7238 24.8162 25.3262 25.6711 26.2420 26.4679 26.5412 27.2293 27.6472 27.9217 28.4494 29.5704 29.6780 30.4307 30.6199 30.9588 31.1855 31.3927 31.6539 32.0050 32.2970 32.5523 33.0687 33.4440 33.6582 33.8546 34.3905 34.5309 34.8077 35.3037 35.6940 36.4580 36.7842 37.1009 37.6437 38.5968 39.6439 40.6787 41.0192 42.1588 45.1152 45.6471 46.0294 46.7572 47.3080 47.4931 47.6280 47.6714 47.7965 47.8401 48.0575 48.1570 48.2169 48.2866 48.4931 48.6119 48.6416 48.7611 48.8482 49.0787 49.4151 50.1059 51.6983 51.9558 52.5341 52.8842 53.4131 53.5685 56.0437 56.9267 59.4256 65.2310 66.0859 66.8971 67.4701 67.7840 68.0286 69.2353 69.3900 69.8165 72.2918 73.3415 73.7390 74.1262 75.2294 76.2141 79.8517 82.1837 88.3532 88.9613 89.2846 270.1404 687.5107 688.3544 691.3522 693.2451 695.4366 697.9129 890.6419 891.6421 899.7393 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734109 -0.375103 -0.397600 -0.382250 -0.808396 0.506559 0.516189 0.462334 0.462000 0.440458 -0.879272 0.469425 -0.865329 0.437365 0.433673 0.466244 -0.867545 0.436282 -0.845605 0.429796 -0.835991 0.462658 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2659 9.3751 9.3976 9.3822 8.8084 0.4934 0.4838 0.5377 0.5380 0.5595 8.8793 0.5306 8.8653 0.5626 0.5663 0.5338 8.8675 0.5637 8.8456 0.5702 8.8360 0.5373 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 0.7341 -0.3751 -0.3976 -0.3822 -0.8084 0.5066 0.5162 0.4623 0.4620 0.4405 -0.8793 0.4694 -0.8653 0.4374 0.4337 0.4662 -0.8675 0.4363 -0.8456 0.4298 -0.8360 0.4627 3.6164 1.0431 1.0076 1.0288 1.8237 0.7684 0.7559 0.7945 0.8086 0.7898 1.6703 0.8062 1.6929 0.7905 0.7942 0.8065 1.6896 0.8011 1.6928 0.7962 1.7186 0.7902 3.6164 1.0431 1.0076 1.0288 1.8237 0.7684 0.7559 0.7945 0.8086 0.7898 1.6703 0.8062 1.6929 0.7905 0.7942 0.8065 1.6896 0.8011 1.6928 0.7962 1.7186 0.7902 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9357 0.9407 0.9331 0.7149 0.5423 0.5128 0.2187 0.2369 0.7199 0.6654 0.1450 0.7858 0.6031 0.7910 0.1999 0.7894 0.6461 0.1594 0.7782 0.7972 0.7300 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008197561 -781.620765905002 -10.79635 10.03310 -0.76325 -4.42060 3.45530 -0.96530 -0.41344 1.01472 0.60128 1.36963 3.48133 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3116,.2224;.8505,1.6964,.1935;.6326,-.2134,-1.0456;2.0749,-.172,.7217;-.2132,-.1394,1.1831;-.1487,-1.1105,1.4768;-1.1872,.0777,.9176;-.1823,2.8566,-1.0212;-1.8107,1.7906,-1.9945;1.6132,-2.9376,-.8331;-2.5666,.3651,.4633;-2.5163,.5493,-.5189;-.0157,-2.6053,1.8131;.3325,-2.7534,2.6954;-3.1971,-.348,.5833;.6819,-2.9147,1.1877;-2.1876,.8857,-2.0601;-1.4374,.334,-2.2995;-.9379,3.2299,-1.493;-1.4336,3.7094,-.826;1.9737,-3.0161,.0542;2.3908,-2.1598,.2117; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.7543937792 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 2.092e-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 0.008 sec Total time needed 0.018 sec 0 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3116,.2224;.8505,1.6964,.1935;.6326,-.2134,-1.0456;2.0749,-.172,.7217;-.2132,-.1394,1.1831;-.1487,-1.1105,1.4768;-1.1872,.0777,.9176;-.1823,2.8566,-1.0212;-1.8107,1.7906,-1.9945;1.6132,-2.9376,-.8331;-2.5666,.3651,.4633;-2.5163,.5493,-.5189;-.0157,-2.6053,1.8131;.3325,-2.7534,2.6954;-3.1971,-.348,.5833;.6819,-2.9147,1.1877;-2.1876,.8857,-2.0601;-1.4374,.334,-2.2995;-.9379,3.2299,-1.493;-1.4336,3.7094,-.826;1.9737,-3.0161,.0542;2.3908,-2.1598,.2117; -781.68857036 675.75439378 -1457.44296414 -2430.17496752 972.73200338 -1558.69705614 777.00848578 2.00602321 46.000057766222 46.000057766222 92.000115532443 -49.229972436418 -4.184737493211 -53.414709929629 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 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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 -681.7579 -681.7434 -681.6930 -531.4597 -531.1119 -531.0744 -530.8434 -530.6514 -530.4443 -192.4107 -35.7751 -34.5239 -34.4141 -31.8225 -31.2553 -30.9546 -30.7884 -30.6378 -30.1879 -17.8835 -17.8464 -17.0264 -16.8109 -16.7701 -16.5160 -16.2744 -16.0560 -15.3841 -15.1577 -13.8692 -13.4809 -13.1477 -13.0366 -12.7704 -12.6536 -12.5354 -12.3062 -12.1095 -11.8476 -11.6017 -11.4199 -10.9836 -10.7262 -10.6568 -10.4702 -10.1381 2.5619 2.9916 3.7015 3.9024 4.5601 5.4895 6.0239 6.5657 7.5884 7.7243 8.1218 8.2814 8.8461 8.9022 9.9385 10.2150 10.9494 13.1513 14.2509 14.9208 21.5902 22.0373 22.3420 23.1577 23.5195 23.7932 24.3655 24.7265 24.8167 25.3333 25.6734 26.2429 26.4717 26.5418 27.2316 27.6461 27.9244 28.4467 29.5719 29.6771 30.4275 30.6166 30.9588 31.1885 31.3911 31.6530 32.0063 32.2938 32.5513 33.0769 33.4440 33.6533 33.8514 34.3815 34.5317 34.8036 35.2964 35.6942 36.4571 36.7827 37.1010 37.6396 38.5994 39.6412 40.6804 41.0199 42.1583 45.1166 45.6457 46.0303 46.7589 47.3059 47.4912 47.6305 47.6719 47.7981 47.8429 48.0575 48.1570 48.2187 48.2910 48.4934 48.6186 48.6434 48.7585 48.8487 49.0763 49.4095 50.1054 51.7028 51.9576 52.5349 52.8871 53.4132 53.5699 56.0456 56.9231 59.4285 65.2420 66.0876 66.9007 67.4660 67.7914 68.0271 69.2354 69.3925 69.8157 72.2943 73.3331 73.7286 74.1221 75.2237 76.2018 79.8403 82.1825 88.3488 88.9615 89.2857 270.1445 687.5128 688.3515 691.3517 693.2401 695.4351 697.9050 890.6397 891.6399 899.7370 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734064 -0.375231 -0.397645 -0.381882 -0.808115 0.506511 0.516113 0.462197 0.461983 0.440380 -0.879124 0.469404 -0.865271 0.437367 0.433627 0.466179 -0.867565 0.436254 -0.845541 0.429778 -0.836119 0.462638 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2659 9.3752 9.3976 9.3819 8.8081 0.4935 0.4839 0.5378 0.5380 0.5596 8.8791 0.5306 8.8653 0.5626 0.5664 0.5338 8.8676 0.5637 8.8455 0.5702 8.8361 0.5374 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 0.7341 -0.3752 -0.3976 -0.3819 -0.8081 0.5065 0.5161 0.4622 0.4620 0.4404 -0.8791 0.4694 -0.8653 0.4374 0.4336 0.4662 -0.8676 0.4363 -0.8455 0.4298 -0.8361 0.4626 3.6164 1.0428 1.0075 1.0293 1.8240 0.7685 0.7561 0.7946 0.8086 0.7899 1.6705 0.8062 1.6929 0.7905 0.7943 0.8066 1.6895 0.8011 1.6927 0.7962 1.7184 0.7903 3.6164 1.0428 1.0075 1.0293 1.8240 0.7685 0.7561 0.7946 0.8086 0.7899 1.6705 0.8062 1.6929 0.7905 0.7943 0.8066 1.6895 0.8011 1.6927 0.7962 1.7184 0.7903 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9356 0.9406 0.9333 0.7149 0.5425 0.5130 0.2186 0.2369 0.7201 0.6656 0.1449 0.7859 0.6035 0.7911 0.1997 0.7894 0.6463 0.1593 0.7782 0.7972 0.7298 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008194068 -781.620771036411 -10.79566 10.03159 -0.76407 -4.41180 3.44609 -0.96571 -0.39275 0.99959 0.60684 1.37283 3.48945 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.832;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.6080979584 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 2.093e-02 Time for diagonalization 0.010 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 0.023 sec 0 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.832;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; -781.68853867 675.60809796 -1457.29663663 -2429.88536720 972.58873057 -1558.69683609 777.00829742 2.00602341 46.000058281411 46.000058281411 92.000116562823 -49.229962308573 -4.184681785371 -53.414644093944 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.6004 -11.4199 -10.9837 -10.7272 -10.6570 -10.4686 -10.1346 2.5626 2.9922 3.7010 3.9012 4.5634 5.4893 6.0241 6.5638 7.5865 7.7240 8.1244 8.2802 8.8448 8.9003 9.9343 10.2154 10.9477 13.1504 14.2480 14.9211 21.5938 22.0460 22.3460 23.1590 23.5235 23.7990 24.3664 24.7287 24.8189 25.3352 25.6717 26.2453 26.4768 26.5442 27.2337 27.6421 27.9299 28.4429 29.5731 29.6808 30.4256 30.6130 30.9578 31.1940 31.3886 31.6481 32.0057 32.2933 32.5495 33.0845 33.4476 33.6497 33.8482 34.3734 34.5325 34.7998 35.2912 35.6993 36.4583 36.7762 37.1045 37.6332 38.6093 39.6425 40.6786 41.0186 42.1544 45.1156 45.6495 46.0337 46.7603 47.3055 47.4909 47.6304 47.6716 47.7987 47.8448 48.0572 48.1579 48.2196 48.2942 48.4915 48.6241 48.6488 48.7559 48.8510 49.0767 49.4090 50.1078 51.7055 51.9581 52.5368 52.8874 53.4116 53.5674 56.0467 56.9200 59.4263 65.2450 66.0878 66.8972 67.4626 67.7888 68.0361 69.2329 69.3909 69.8120 72.2930 73.3315 73.7227 74.1201 75.2114 76.1882 79.8282 82.1755 88.3495 88.9612 89.2842 270.1451 687.5105 688.3487 691.3465 693.2391 695.4209 697.8974 890.6399 891.6374 899.7351 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734151 -0.375235 -0.397502 -0.381856 -0.808037 0.506411 0.516102 0.462061 0.461976 0.440430 -0.879069 0.469459 -0.865170 0.437285 0.433611 0.466149 -0.867705 0.436320 -0.845526 0.429764 -0.836163 0.462541 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2658 9.3752 9.3975 9.3819 8.8080 0.4936 0.4839 0.5379 0.5380 0.5596 8.8791 0.5305 8.8652 0.5627 0.5664 0.5339 8.8677 0.5637 8.8455 0.5702 8.8362 0.5375 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 0.7342 -0.3752 -0.3975 -0.3819 -0.8080 0.5064 0.5161 0.4621 0.4620 0.4404 -0.8791 0.4695 -0.8652 0.4373 0.4336 0.4661 -0.8677 0.4363 -0.8455 0.4298 -0.8362 0.4625 3.6163 1.0427 1.0077 1.0293 1.8241 0.7687 0.7562 0.7947 0.8086 0.7898 1.6706 0.8062 1.6930 0.7906 0.7943 0.8066 1.6893 0.8011 1.6926 0.7962 1.7182 0.7903 3.6163 1.0427 1.0077 1.0293 1.8241 0.7687 0.7562 0.7947 0.8086 0.7898 1.6706 0.8062 1.6930 0.7906 0.7943 0.8066 1.6893 0.8011 1.6926 0.7962 1.7182 0.7903 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9357 0.9408 0.9333 0.7146 0.5427 0.5133 0.2186 0.2367 0.7204 0.6659 0.1446 0.7860 0.6038 0.7911 0.1993 0.7894 0.6465 0.1591 0.7780 0.7972 0.7299 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008189659 -781.620774939891 -10.79316 10.03024 -0.76292 -4.40163 3.43996 -0.96167 -0.37016 0.98084 0.61068 1.37105 3.48494 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.832;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.6080979584 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 2.093e-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 0.008 sec Total time needed 0.015 sec 0 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.832;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; -781.68854083 675.60809796 -1457.29663879 -2429.88538622 972.58874743 -1558.69695767 777.00841684 2.00602326 46.000058281272 46.000058281272 92.000116562544 -49.229966009606 -4.184681780746 -53.414647790352 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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687.5110 688.3485 691.3461 693.2397 695.4205 697.8962 890.6402 891.6376 899.7354 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.734168 -0.375229 -0.397499 -0.381863 -0.808072 0.506416 0.516110 0.462063 0.461981 0.440427 -0.879072 0.469464 -0.865147 0.437276 0.433613 0.466141 -0.867718 0.436326 -0.845532 0.429767 -0.836153 0.462535 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2658 9.3752 9.3975 9.3819 8.8081 0.4936 0.4839 0.5379 0.5380 0.5596 8.8791 0.5305 8.8651 0.5627 0.5664 0.5339 8.8677 0.5637 8.8455 0.5702 8.8362 0.5375 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 0.7342 -0.3752 -0.3975 -0.3819 -0.8081 0.5064 0.5161 0.4621 0.4620 0.4404 -0.8791 0.4695 -0.8651 0.4373 0.4336 0.4661 -0.8677 0.4363 -0.8455 0.4298 -0.8362 0.4625 3.6163 1.0427 1.0077 1.0293 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