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:.0144,-.269,-.4026;-.706,-1.0802,.4431;-.8477,.2447,-1.4031;.6404,.7638,.2711;1.0905,-1.0637,-1.0861;-2.2887,.8431,-.8567;2.1845,-.7687,-1.0443;5.671,-2.0327,.5823;-1.5816,3.6806,1.0589;-4.3907,-.7292,1.7962;3.4005,-.4655,-.9939;3.5369,.4806,-.8764;-2.9672,1.2141,-.2382;-2.4651,1.8823,.3676;3.9337,-.9435,-.295;-3.3412,.4293,.3222;-1.599,2.7322,1.2187;-.6854,2.422,1.2164;4.8284,-1.6402,.8249;4.4598,-2.1844,1.5254;-3.7602,-.7663,1.0716;-3.0367,-1.3448,1.334;.8389,-1.5463,-1.8812; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.4163727842 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.871e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0144,-.269,-.4026;-.706,-1.0802,.4431;-.8477,.2447,-1.4031;.6404,.7638,.2711;1.0905,-1.0637,-1.0861;-2.2887,.8431,-.8567;2.1845,-.7687,-1.0443;5.671,-2.0327,.5823;-1.5816,3.6806,1.0589;-4.3907,-.7292,1.7962;3.4005,-.4655,-.9939;3.5369,.4806,-.8764;-2.9672,1.2141,-.2382;-2.4651,1.8823,.3676;3.9337,-.9435,-.295;-3.3412,.4293,.3222;-1.599,2.7322,1.2187;-.6854,2.422,1.2164;4.8284,-1.6402,.8249;4.4598,-2.1844,1.5254;-3.7602,-.7663,1.0716;-3.0367,-1.3448,1.334;.8389,-1.5463,-1.8812; -782.04735852 656.41637278 -1438.46373131 -2378.55417121 940.09043990 -1559.37772742 777.33036890 2.00606819 45.999963932787 45.999963932787 91.999927865573 -49.269719807559 -4.186774044203 -53.456493851762 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 -685.5548 -685.2183 -684.9866 -535.8974 -535.0923 -535.0408 -534.9987 -534.9681 -534.6080 -195.9477 -39.3317 -38.1081 -37.8564 -36.3795 -35.5737 -35.0155 -34.8333 -34.7817 -34.4180 -21.8797 -21.7892 -21.6128 -21.3048 -20.9563 -20.8104 -20.7926 -20.4444 -19.7226 -18.9200 -18.7231 -17.8531 -17.4461 -16.7456 -16.5984 -16.4652 -16.2489 -16.1339 -15.7763 -15.7006 -15.5299 -15.0449 -14.8765 -14.7967 -14.7264 -14.6290 -14.3819 -0.8714 -0.5877 -0.2374 0.1514 0.7398 1.7291 1.9031 1.9538 2.0255 4.0708 4.1287 4.4998 4.6813 5.4155 5.6863 5.9836 7.0879 8.1245 9.0984 10.2646 11.3841 16.5940 17.6198 17.9727 18.9682 18.9948 19.1664 19.7135 20.2595 20.6850 21.0851 21.8615 22.0058 22.0792 22.5265 22.7604 22.9045 23.1605 23.6149 24.6311 24.9805 25.9149 26.5077 26.8568 27.2963 27.4587 27.7191 27.9939 28.3756 28.7138 28.9282 29.1303 29.3808 29.8221 30.2685 30.6089 31.0444 31.3602 31.5661 32.1370 32.3702 32.9572 33.5064 34.0787 34.5651 35.9098 36.6146 36.7005 38.3249 41.5660 41.8719 41.9536 42.3985 43.1696 43.5558 43.6722 43.7664 43.8914 43.9183 44.0138 44.2767 44.3779 44.5331 44.7008 45.2113 45.4095 45.6483 45.7113 45.8424 46.2462 46.7799 47.1432 47.7696 48.3437 48.9188 49.0124 49.6070 52.5593 56.6803 59.7363 61.2107 61.3774 61.4491 63.2187 64.2725 64.6973 66.4432 67.5190 68.3148 68.4618 68.6288 70.1291 72.5013 73.7120 74.5877 77.6576 78.5206 84.2937 85.3035 85.6696 267.0634 683.5006 683.6499 687.0408 689.2359 692.8348 693.6814 886.3874 887.2743 895.7235 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 0.753063 -0.362388 -0.404836 -0.381096 -0.765415 0.518707 0.548426 0.463752 0.470258 0.471582 -0.867392 0.471743 -0.855091 0.511177 0.500884 0.517681 -0.834719 0.477344 -0.830163 0.461581 -0.830450 0.475813 0.489541 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 9.3624 9.4048 9.3811 8.7654 0.4813 0.4516 0.5362 0.5297 0.5284 8.8674 0.5283 8.8551 0.4888 0.4991 0.4823 8.8347 0.5227 8.8302 0.5384 8.8305 0.5242 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 0.7531 -0.3624 -0.4048 -0.3811 -0.7654 0.5187 0.5484 0.4638 0.4703 0.4716 -0.8674 0.4717 -0.8551 0.5112 0.5009 0.5177 -0.8347 0.4773 -0.8302 0.4616 -0.8305 0.4758 0.4895 3.5803 1.0521 1.0100 1.0254 1.8730 0.7538 0.7035 0.7683 0.7636 0.7626 1.7128 0.7636 1.7593 0.7626 0.7739 0.7554 1.7389 0.7691 1.7249 0.7703 1.7418 0.7651 0.7462 3.5803 1.0521 1.0100 1.0254 1.8730 0.7538 0.7035 0.7683 0.7636 0.7626 1.7128 0.7636 1.7593 0.7626 0.7739 0.7554 1.7389 0.7691 1.7249 0.7703 1.7418 0.7651 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0015 0.8325 0.9496 0.7228 0.1324 0.3795 0.7323 0.6166 0.3136 0.7671 0.7613 0.7593 0.7584 0.5927 0.5380 0.5322 0.2221 0.1771 0.2201 0.7312 0.7689 0.7446 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 -0.007484213 -781.983663104473 3.43336 -2.30453 1.12883 0.64015 -0.78233 -0.14218 4.07252 -2.99482 1.07770 1.56714 3.98335 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:.0145,-.2671,-.4053;-.706,-1.0775,.4414;-.8478,.2451,-1.4059;.641,.7662,.267;1.0909,-1.0637,-1.0882;-2.2887,.8415,-.8576;2.185,-.7693,-1.046;5.6701,-2.0375,.584;-1.5836,3.6799,1.0607;-4.39,-.7298,1.7976;3.4005,-.4654,-.9934;3.5363,.481,-.8779;-2.9661,1.2128,-.2381;-2.4637,1.8825,.3655;3.9319,-.9419,-.2924;-3.3384,.4294,.325;-1.5998,2.7316,1.2209;-.6858,2.4229,1.2186;4.8282,-1.6422,.8247;4.4592,-2.181,1.5287;-3.7598,-.7667,1.0728;-3.0364,-1.3455,1.3351;.838,-1.5471,-1.8822; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.4049793466 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 1.872e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.125 sec Total time needed 0.145 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:.0145,-.2671,-.4053;-.706,-1.0775,.4414;-.8478,.2451,-1.4059;.641,.7662,.267;1.0909,-1.0637,-1.0882;-2.2887,.8415,-.8576;2.185,-.7693,-1.046;5.6701,-2.0375,.584;-1.5836,3.6799,1.0607;-4.39,-.7298,1.7976;3.4005,-.4654,-.9934;3.5363,.481,-.8779;-2.9661,1.2128,-.2381;-2.4637,1.8825,.3655;3.9319,-.9419,-.2924;-3.3384,.4294,.325;-1.5998,2.7316,1.2209;-.6858,2.4229,1.2186;4.8282,-1.6422,.8247;4.4592,-2.181,1.5287;-3.7598,-.7667,1.0728;-3.0364,-1.3455,1.3351;.838,-1.5471,-1.8822; -782.04734295 656.40497935 -1438.45232230 -2378.53019128 940.07786899 -1559.37826293 777.33091998 2.00606746 45.999964941572 45.999964941572 91.999929883144 -49.269791301556 -4.186761101041 -53.456552402596 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.7460 -16.5991 -16.4674 -16.2501 -16.1357 -15.7764 -15.7019 -15.5309 -15.0463 -14.8759 -14.7981 -14.7273 -14.6264 -14.3775 -0.8717 -0.5852 -0.2384 0.1540 0.7414 1.7282 1.9014 1.9516 2.0292 4.0723 4.1277 4.4981 4.6825 5.4126 5.6882 5.9795 7.0908 8.1125 9.1008 10.2655 11.3840 16.6008 17.6214 17.9668 18.9663 19.0007 19.1677 19.7096 20.2594 20.6834 21.0847 21.8633 22.0056 22.0813 22.5304 22.7621 22.9056 23.1639 23.6078 24.6289 24.9803 25.9180 26.5075 26.8585 27.2984 27.4524 27.7232 27.9967 28.3817 28.7102 28.9266 29.1230 29.3844 29.8230 30.2732 30.6103 31.0424 31.3565 31.5649 32.1378 32.3703 32.9503 33.5070 34.0743 34.5678 35.8975 36.6141 36.7053 38.3184 41.5653 41.8689 41.9544 42.3973 43.1684 43.5599 43.6706 43.7658 43.8875 43.9123 44.0124 44.2757 44.3832 44.5433 44.7010 45.2109 45.4064 45.6477 45.7099 45.8430 46.2480 46.7828 47.1450 47.7737 48.3464 48.9171 49.0205 49.6069 52.5599 56.6522 59.7529 61.2079 61.3766 61.4553 63.2211 64.2772 64.7071 66.4409 67.5159 68.3171 68.4665 68.6295 70.1129 72.4994 73.6999 74.5839 77.6405 78.5291 84.2988 85.3022 85.6718 267.0565 683.4967 683.6500 687.0442 689.2381 692.8366 693.6818 886.3922 887.2731 895.7275 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 0.753210 -0.362551 -0.404572 -0.380935 -0.765991 0.518840 0.548439 0.463830 0.470179 0.471575 -0.867292 0.471746 -0.854962 0.511050 0.500980 0.517621 -0.834515 0.477276 -0.830332 0.461495 -0.830303 0.475733 0.489479 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 4.2468 9.3626 9.4046 9.3809 8.7660 0.4812 0.4516 0.5362 0.5298 0.5284 8.8673 0.5283 8.8550 0.4889 0.4990 0.4824 8.8345 0.5227 8.8303 0.5385 8.8303 0.5243 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 0.7532 -0.3626 -0.4046 -0.3809 -0.7660 0.5188 0.5484 0.4638 0.4702 0.4716 -0.8673 0.4717 -0.8550 0.5111 0.5010 0.5176 -0.8345 0.4773 -0.8303 0.4615 -0.8303 0.4757 0.4895 3.5802 1.0519 1.0104 1.0256 1.8722 0.7537 0.7035 0.7682 0.7637 0.7626 1.7129 0.7636 1.7593 0.7628 0.7738 0.7554 1.7392 0.7691 1.7245 0.7704 1.7419 0.7651 0.7462 3.5802 1.0519 1.0104 1.0256 1.8722 0.7537 0.7035 0.7682 0.7637 0.7626 1.7129 0.7636 1.7593 0.7628 0.7738 0.7554 1.7392 0.7691 1.7245 0.7704 1.7419 0.7651 0.7462 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0013 0.8329 0.9501 0.7219 0.1324 0.3795 0.7323 0.6165 0.3136 0.7671 0.7613 0.7593 0.7584 0.5929 0.5382 0.5321 0.2222 0.1767 0.2202 0.7314 0.7690 0.7447 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 -0.007483858 -781.983661280857 3.43013 -2.30563 1.12450 0.62761 -0.76736 -0.13975 4.09958 -3.01365 1.08593 1.56949 3.98932 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:.0145,-.2638,-.4101;-.7064,-1.0733,.4372;-.8472,.2469,-1.4112;.6417,.7695,.2607;1.0915,-1.0632,-1.0919;-2.2872,.8413,-.8588;2.1858,-.7699,-1.0473;5.6668,-2.0461,.5885;-1.5876,3.6789,1.0623;-4.3874,-.7295,1.8017;3.4007,-.4649,-.9936;3.5361,.4815,-.8788;-2.9642,1.2109,-.2379;-2.4629,1.8775,.3691;3.9333,-.942,-.2944;-3.3387,.4265,.3223;-1.6007,2.7309,1.2242;-.6856,2.4256,1.2218;4.8266,-1.6448,.8254;4.4558,-2.174,1.5356;-3.758,-.7671,1.0761;-3.0344,-1.3455,1.3386;.8371,-1.5477,-1.8847; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3857216814 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 1.872e-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 0.023 sec Total time needed 0.030 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:.0145,-.2638,-.4101;-.7064,-1.0733,.4372;-.8472,.2469,-1.4112;.6417,.7695,.2607;1.0915,-1.0632,-1.0919;-2.2872,.8413,-.8588;2.1858,-.7699,-1.0473;5.6668,-2.0461,.5885;-1.5876,3.6789,1.0623;-4.3874,-.7295,1.8017;3.4007,-.4649,-.9936;3.5361,.4815,-.8788;-2.9642,1.2109,-.2379;-2.4629,1.8775,.3691;3.9333,-.942,-.2944;-3.3387,.4265,.3223;-1.6007,2.7309,1.2242;-.6856,2.4256,1.2218;4.8266,-1.6448,.8254;4.4558,-2.174,1.5356;-3.758,-.7671,1.0761;-3.0344,-1.3455,1.3386;.8371,-1.5477,-1.8847; -782.04732317 656.38572168 -1438.43304486 -2378.49343054 940.06038568 -1559.37720685 777.32988367 2.00606877 45.999965895964 45.999965895964 91.999931791927 -49.269738628518 -4.186720900596 -53.456459529114 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 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-17.8537 -17.4390 -16.7463 -16.6001 -16.4710 -16.2510 -16.1369 -15.7744 -15.7022 -15.5295 -15.0474 -14.8737 -14.7964 -14.7262 -14.6217 -14.3727 -0.8722 -0.5828 -0.2395 0.1575 0.7445 1.7276 1.8993 1.9493 2.0327 4.0741 4.1298 4.4973 4.6824 5.4077 5.6893 5.9782 7.1003 8.0936 9.1073 10.2697 11.3867 16.6156 17.6165 17.9670 18.9612 19.0037 19.1733 19.7133 20.2569 20.6829 21.0773 21.8653 22.0060 22.0866 22.5359 22.7581 22.9031 23.1642 23.5976 24.6251 24.9829 25.9273 26.5088 26.8604 27.2975 27.4630 27.7283 27.9988 28.3898 28.7108 28.9262 29.1145 29.3908 29.8208 30.2795 30.6116 31.0395 31.3547 31.5741 32.1370 32.3719 32.9505 33.5045 34.0673 34.5741 35.8844 36.6058 36.7145 38.3147 41.5636 41.8666 41.9541 42.3952 43.1625 43.5583 43.6719 43.7655 43.8903 43.9161 44.0186 44.2738 44.3889 44.5579 44.7046 45.2115 45.3945 45.6517 45.7093 45.8425 46.2524 46.7903 47.1535 47.7811 48.3444 48.9122 49.0269 49.6081 52.5662 56.6126 59.7794 61.2042 61.3709 61.4602 63.2276 64.2846 64.7126 66.4435 67.5185 68.3196 68.4700 68.6287 70.0895 72.4910 73.6906 74.5885 77.6164 78.5402 84.3125 85.3031 85.6765 267.0507 683.4925 683.6494 687.0340 689.2302 692.8316 693.6833 886.4027 887.2727 895.7371 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 0.753370 -0.362789 -0.404095 -0.380673 -0.766872 0.519111 0.548595 0.463820 0.470110 0.471564 -0.867336 0.471826 -0.855037 0.511119 0.501115 0.517828 -0.834352 0.477149 -0.830571 0.461439 -0.830419 0.475693 0.489405 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 4.2466 9.3628 9.4041 9.3807 8.7669 0.4809 0.4514 0.5362 0.5299 0.5284 8.8673 0.5282 8.8550 0.4889 0.4989 0.4822 8.8344 0.5229 8.8306 0.5386 8.8304 0.5243 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 0.7534 -0.3628 -0.4041 -0.3807 -0.7669 0.5191 0.5486 0.4638 0.4701 0.4716 -0.8673 0.4718 -0.8550 0.5111 0.5011 0.5178 -0.8344 0.4771 -0.8306 0.4614 -0.8304 0.4757 0.4894 3.5801 1.0516 1.0111 1.0260 1.8711 0.7534 0.7033 0.7683 0.7637 0.7626 1.7128 0.7636 1.7594 0.7628 0.7737 0.7553 1.7393 0.7691 1.7241 0.7704 1.7418 0.7651 0.7463 3.5801 1.0516 1.0111 1.0260 1.8711 0.7534 0.7033 0.7683 0.7637 0.7626 1.7128 0.7636 1.7594 0.7628 0.7737 0.7553 1.7393 0.7691 1.7241 0.7704 1.7418 0.7651 0.7463 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0010 0.8335 0.9508 0.7207 0.1325 0.3795 0.7324 0.6161 0.3134 0.7671 0.7614 0.7593 0.7583 0.5932 0.5384 0.5323 0.2218 0.1763 0.2199 0.7318 0.7690 0.7448 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 -0.007482957 -781.983660697433 3.42463 -2.30819 1.11645 0.60211 -0.74317 -0.14106 4.14742 -3.04863 1.09879 1.57280 3.99774 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:.015,-.2635,-.4114;-.7059,-1.0732,.4356;-.8466,.2481,-1.4121;.6424,.7694,.26;1.0916,-1.0624,-1.0938;-2.2872,.8403,-.8591;2.186,-.7696,-1.0494;5.6642,-2.0483,.5896;-1.5893,3.6792,1.0637;-4.3864,-.7294,1.8028;3.4011,-.4651,-.9941;3.5369,.4813,-.879;-2.9641,1.2099,-.2378;-2.463,1.8785,.3671;3.9336,-.9428,-.2952;-3.3364,.4261,.3246;-1.6019,2.7309,1.2244;-.6865,2.4263,1.2227;4.8253,-1.6448,.8268;4.4541,-2.1722,1.5384;-3.7569,-.7676,1.0774;-3.0336,-1.3461,1.3403;.8371,-1.547,-1.8866; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3761891132 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 1.873e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.091 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:.015,-.2635,-.4114;-.7059,-1.0732,.4356;-.8466,.2481,-1.4121;.6424,.7694,.26;1.0916,-1.0624,-1.0938;-2.2872,.8403,-.8591;2.186,-.7696,-1.0494;5.6642,-2.0483,.5896;-1.5893,3.6792,1.0637;-4.3864,-.7294,1.8028;3.4011,-.4651,-.9941;3.5369,.4813,-.879;-2.9641,1.2099,-.2378;-2.463,1.8785,.3671;3.9336,-.9428,-.2952;-3.3364,.4261,.3246;-1.6019,2.7309,1.2244;-.6865,2.4263,1.2227;4.8253,-1.6448,.8268;4.4541,-2.1722,1.5384;-3.7569,-.7676,1.0774;-3.0336,-1.3461,1.3403;.8371,-1.547,-1.8866; -782.04730583 656.37618911 -1438.42349495 -2378.47657457 940.05307963 -1559.37751855 777.33021271 2.00606833 45.999966900399 45.999966900399 91.999933800798 -49.269769731875 -4.186717779949 -53.456487511824 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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-17.4380 -16.7446 -16.5993 -16.4698 -16.2497 -16.1374 -15.7736 -15.7006 -15.5281 -15.0459 -14.8725 -14.7969 -14.7268 -14.6216 -14.3722 -0.8724 -0.5826 -0.2400 0.1573 0.7447 1.7268 1.8992 1.9481 2.0334 4.0743 4.1295 4.4974 4.6819 5.4084 5.6886 5.9769 7.0986 8.0984 9.1082 10.2713 11.3888 16.6185 17.6161 17.9631 18.9636 19.0054 19.1743 19.7162 20.2562 20.6812 21.0764 21.8655 22.0053 22.0851 22.5377 22.7600 22.9043 23.1660 23.5961 24.6233 24.9841 25.9259 26.5080 26.8600 27.3003 27.4590 27.7308 27.9997 28.3859 28.7088 28.9290 29.1158 29.3902 29.8211 30.2826 30.6145 31.0398 31.3548 31.5735 32.1378 32.3714 32.9474 33.5044 34.0670 34.5746 35.8768 36.6091 36.7179 38.3123 41.5663 41.8691 41.9571 42.3957 43.1641 43.5567 43.6726 43.7669 43.8888 43.9136 44.0169 44.2746 44.3893 44.5575 44.7045 45.2127 45.3963 45.6514 45.7076 45.8438 46.2528 46.7925 47.1537 47.7813 48.3479 48.9144 49.0277 49.6062 52.5690 56.6225 59.7769 61.2031 61.3718 61.4616 63.2299 64.2823 64.7088 66.4467 67.5193 68.3208 68.4719 68.6283 70.0935 72.4846 73.6829 74.5911 77.6228 78.5366 84.3145 85.3054 85.6760 267.0556 683.4899 683.6485 687.0377 689.2280 692.8333 693.6782 886.4029 887.2759 895.7383 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 0.753181 -0.362813 -0.404151 -0.380643 -0.766641 0.519169 0.548628 0.463758 0.470087 0.471542 -0.867467 0.471875 -0.855080 0.511061 0.501131 0.517803 -0.834247 0.477124 -0.830533 0.461438 -0.830289 0.475664 0.489403 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 4.2468 9.3628 9.4042 9.3806 8.7666 0.4808 0.4514 0.5362 0.5299 0.5285 8.8675 0.5281 8.8551 0.4889 0.4989 0.4822 8.8342 0.5229 8.8305 0.5386 8.8303 0.5243 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 0.7532 -0.3628 -0.4042 -0.3806 -0.7666 0.5192 0.5486 0.4638 0.4701 0.4715 -0.8675 0.4719 -0.8551 0.5111 0.5011 0.5178 -0.8342 0.4771 -0.8305 0.4614 -0.8303 0.4757 0.4894 3.5803 1.0515 1.0110 1.0260 1.8714 0.7534 0.7033 0.7683 0.7637 0.7626 1.7126 0.7635 1.7593 0.7629 0.7738 0.7553 1.7395 0.7691 1.7241 0.7704 1.7419 0.7651 0.7463 3.5803 1.0515 1.0110 1.0260 1.8714 0.7534 0.7033 0.7683 0.7637 0.7626 1.7126 0.7635 1.7593 0.7629 0.7738 0.7553 1.7395 0.7691 1.7241 0.7704 1.7419 0.7651 0.7463 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0010 0.8334 0.9510 0.7209 0.1326 0.3797 0.7324 0.6160 0.3132 0.7671 0.7614 0.7593 0.7582 0.5932 0.5385 0.5322 0.2219 0.1763 0.2200 0.7319 0.7690 0.7449 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 -0.007482132 -781.983653258694 3.41993 -2.30475 1.11518 0.60002 -0.74063 -0.14061 4.15848 -3.05650 1.10198 1.57409 4.00101 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:.0161,-.2629,-.4134;-.7045,-1.0729,.4336;-.8461,.2495,-1.4135;.6435,.7697,.2584;1.0918,-1.0608,-1.0968;-2.2866,.8405,-.8588;2.1864,-.769,-1.0526;5.6614,-2.0502,.5918;-1.5915,3.6794,1.0643;-4.3843,-.7289,1.805;3.4021,-.4662,-.995;3.5384,.4803,-.881;-2.964,1.2089,-.2374;-2.4636,1.8777,.3678;3.9312,-.9426,-.2927;-3.3356,.4246,.3247;-1.6032,2.7311,1.2251;-.6876,2.4273,1.2231;4.823,-1.6456,.8286;4.4518,-2.1714,1.5413;-3.7551,-.7682,1.0794;-3.0316,-1.3463,1.3425;.8375,-1.5457,-1.8895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3652682622 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 1.874e-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:.0161,-.2629,-.4134;-.7045,-1.0729,.4336;-.8461,.2495,-1.4135;.6435,.7697,.2584;1.0918,-1.0608,-1.0968;-2.2866,.8405,-.8588;2.1864,-.769,-1.0526;5.6614,-2.0502,.5918;-1.5915,3.6794,1.0643;-4.3843,-.7289,1.805;3.4021,-.4662,-.995;3.5384,.4803,-.881;-2.964,1.2089,-.2374;-2.4636,1.8777,.3678;3.9312,-.9426,-.2927;-3.3356,.4246,.3247;-1.6032,2.7311,1.2251;-.6876,2.4273,1.2231;4.823,-1.6456,.8286;4.4518,-2.1714,1.5413;-3.7551,-.7682,1.0794;-3.0316,-1.3463,1.3425;.8375,-1.5457,-1.8895; -782.04729328 656.36526826 -1438.41256154 -2378.45569367 940.04313212 -1559.37818367 777.33089039 2.00606743 45.999968074632 45.999968074632 91.999936149263 -49.269848841518 -4.186720822722 -53.456569664240 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 -685.5597 -685.2175 -684.9844 -535.9071 -535.0824 -535.0412 -534.9966 -534.9682 -534.5933 -195.9462 -39.3353 -38.1119 -37.8554 -36.3876 -35.5666 -35.0160 -34.8357 -34.7699 -34.4099 -21.8822 -21.7891 -21.6138 -21.3056 -20.9589 -20.8083 -20.7916 -20.4356 -19.7208 -18.9192 -18.7244 -17.8531 -17.4377 -16.7438 -16.5990 -16.4692 -16.2486 -16.1368 -15.7737 -15.6999 -15.5282 -15.0445 -14.8722 -14.7975 -14.7273 -14.6230 -14.3709 -0.8734 -0.5819 -0.2411 0.1565 0.7441 1.7261 1.8985 1.9464 2.0351 4.0744 4.1269 4.4953 4.6832 5.4129 5.6901 5.9779 7.0935 8.1073 9.1066 10.2710 11.3905 16.6221 17.6214 17.9624 18.9604 19.0070 19.1728 19.7110 20.2535 20.6791 21.0798 21.8649 22.0051 22.0841 22.5393 22.7609 22.9071 23.1657 23.5964 24.6253 24.9867 25.9237 26.5053 26.8625 27.2996 27.4603 27.7297 27.9976 28.3855 28.7090 28.9296 29.1151 29.3892 29.8191 30.2834 30.6170 31.0401 31.3540 31.5752 32.1400 32.3703 32.9478 33.5018 34.0659 34.5757 35.8711 36.6107 36.7200 38.3167 41.5682 41.8700 41.9591 42.3970 43.1616 43.5611 43.6707 43.7659 43.8882 43.9123 44.0160 44.2718 44.3909 44.5590 44.7028 45.2134 45.3940 45.6478 45.7045 45.8441 46.2525 46.7933 47.1506 47.7779 48.3471 48.9138 49.0294 49.6070 52.5737 56.6414 59.7658 61.2008 61.3698 61.4644 63.2304 64.2781 64.7106 66.4529 67.5264 68.3201 68.4746 68.6272 70.1030 72.4826 73.6822 74.5996 77.6337 78.5339 84.3128 85.3071 85.6742 267.0616 683.4884 683.6480 687.0354 689.2327 692.8370 693.6755 886.4015 887.2775 895.7368 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 0.752981 -0.362854 -0.404292 -0.380666 -0.766303 0.519187 0.548572 0.463777 0.470117 0.471553 -0.867336 0.471823 -0.855115 0.511032 0.501105 0.517814 -0.834214 0.477104 -0.830562 0.461417 -0.830281 0.475679 0.489464 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 9.3629 9.4043 9.3807 8.7663 0.4808 0.4514 0.5362 0.5299 0.5284 8.8673 0.5282 8.8551 0.4890 0.4989 0.4822 8.8342 0.5229 8.8306 0.5386 8.8303 0.5243 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 -0.3629 -0.4043 -0.3807 -0.7663 0.5192 0.5486 0.4638 0.4701 0.4716 -0.8673 0.4718 -0.8551 0.5110 0.5011 0.5178 -0.8342 0.4771 -0.8306 0.4614 -0.8303 0.4757 0.4895 3.5806 1.0514 1.0108 1.0259 1.8719 0.7534 0.7034 0.7683 0.7637 0.7626 1.7128 0.7636 1.7593 0.7629 0.7737 0.7553 1.7395 0.7690 1.7240 0.7705 1.7419 0.7651 0.7462 3.5806 1.0514 1.0108 1.0259 1.8719 0.7534 0.7034 0.7683 0.7637 0.7626 1.7128 0.7636 1.7593 0.7629 0.7737 0.7553 1.7395 0.7690 1.7240 0.7705 1.7419 0.7651 0.7462 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0009 0.8331 0.9511 0.7213 0.1327 0.3797 0.7323 0.6159 0.3132 0.7671 0.7614 0.7593 0.7583 0.5933 0.5386 0.5322 0.2218 0.1762 0.2200 0.7321 0.7690 0.7449 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 -0.007481352 -781.983655621728 3.41008 -2.29834 1.11175 0.59606 -0.73605 -0.13999 4.17475 -3.06881 1.10594 1.57438 4.00176 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:.0161,-.2629,-.4134;-.7045,-1.0729,.4336;-.8461,.2495,-1.4135;.6435,.7697,.2584;1.0918,-1.0608,-1.0968;-2.2866,.8405,-.8588;2.1864,-.769,-1.0526;5.6614,-2.0502,.5918;-1.5915,3.6794,1.0643;-4.3843,-.7289,1.805;3.4021,-.4662,-.995;3.5384,.4803,-.881;-2.964,1.2089,-.2374;-2.4636,1.8777,.3678;3.9312,-.9426,-.2927;-3.3356,.4246,.3247;-1.6032,2.7311,1.2251;-.6876,2.4273,1.2231;4.823,-1.6456,.8286;4.4518,-2.1714,1.5413;-3.7551,-.7682,1.0794;-3.0316,-1.3463,1.3425;.8375,-1.5457,-1.8895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3652682622 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 1.874e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.045 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 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