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:.3336,.4132,.7325;1.4913,.0944,1.4364;-.7943,.1017,1.4971;.3169,1.7469,.3659;.3195,-.3984,-.5419;.4684,-1.3969,-.4336;-.4776,-.1796,-1.2007;-.1285,2.7506,-1.5504;-3.9028,.2029,.3201;2.3956,-1.5704,1.8465;-1.5573,.2455,-2.0195;-2.2981,.4478,-1.4074;.7747,-2.8867,-.1557;.0525,-3.3211,.3064;-1.2651,1.1132,-2.3705;1.5293,-2.8756,.48;-3.2575,.8582,.0441;-2.5695,.8427,.7213;-.4183,2.6986,-2.4679;.3885,2.6655,-2.9849;2.6922,-2.4752,1.6702;3.5845,-2.3885,1.3234; 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 668.9162192731 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 2.031e-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 0.014 sec Total time needed 0.024 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:.3336,.4132,.7325;1.4913,.0944,1.4364;-.7943,.1017,1.4971;.3169,1.7469,.3659;.3195,-.3984,-.5419;.4684,-1.3969,-.4336;-.4776,-.1796,-1.2007;-.1285,2.7506,-1.5504;-3.9028,.2029,.3201;2.3956,-1.5704,1.8465;-1.5573,.2455,-2.0195;-2.2981,.4478,-1.4074;.7747,-2.8867,-.1557;.0525,-3.3211,.3064;-1.2651,1.1132,-2.3705;1.5293,-2.8756,.48;-3.2575,.8582,.0441;-2.5695,.8427,.7213;-.4183,2.6986,-2.4679;.3885,2.6655,-2.9849;2.6922,-2.4752,1.6702;3.5845,-2.3885,1.3234; -781.68676587 668.91621927 -1450.60298514 -2416.77142138 966.16843624 -1558.67565345 776.98888758 2.00604626 46.000026123589 46.000026123589 92.000052247178 -49.226900068657 -4.183580898323 -53.410480966980 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 -681.7194 -681.6064 -681.5852 -531.2120 -530.9574 -530.9143 -530.8107 -530.7731 -530.5295 -192.2953 -35.6633 -34.4178 -34.3085 -31.5796 -31.1053 -30.9062 -30.7906 -30.6280 -30.2203 -17.7426 -17.6323 -16.9487 -16.7011 -16.6769 -16.6383 -16.3368 -15.9032 -15.2727 -15.0691 -13.6948 -13.3570 -13.0124 -12.8206 -12.6785 -12.6473 -12.5358 -12.2283 -12.0278 -11.8135 -11.4951 -11.2823 -10.7594 -10.6686 -10.5762 -10.4967 -10.2650 2.7144 2.9778 3.4514 3.9093 5.2427 5.8049 5.9143 6.0267 7.1261 7.9818 8.1920 8.2774 8.7447 8.9466 10.1389 10.5952 11.3900 13.0120 14.0432 15.0651 21.4555 22.3138 22.3614 23.3231 23.4542 23.9077 24.3779 24.6680 24.8661 25.8125 25.8814 26.0709 26.2554 26.4862 27.0608 27.2305 28.1346 28.6601 29.3799 29.8080 30.0665 30.6328 30.9312 31.0257 31.3993 31.5750 32.1214 32.6092 32.7173 32.7796 33.5059 33.8315 33.8908 34.4342 34.7223 34.9386 35.4136 36.0770 36.5583 36.8646 37.3118 37.4984 39.3619 40.2417 40.4326 41.0569 42.1811 45.0702 45.8934 46.3268 47.1891 47.3811 47.5975 47.6786 47.7704 47.8785 47.9315 47.9434 48.1257 48.3602 48.4616 48.5571 48.7601 48.8817 48.9977 49.0372 49.5111 49.6782 49.7433 51.7190 52.2463 52.7990 52.8044 53.5083 53.7415 54.9208 56.6881 59.9552 65.0935 65.5609 66.0280 66.9948 67.1604 68.0303 68.7102 69.7304 69.9735 72.6068 72.8235 73.0463 73.9596 74.1886 76.3544 79.8673 82.4991 88.5552 88.9369 89.1897 270.4429 687.3391 688.6280 689.8125 693.1088 694.9203 698.4588 890.4925 891.3706 899.5400 -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 0.737121 -0.383076 -0.393903 -0.379569 -0.815453 0.511159 0.510075 0.450888 0.428490 0.463444 -0.896551 0.461406 -0.861577 0.434145 0.462259 0.464877 -0.840969 0.460534 -0.831202 0.430494 -0.845577 0.432985 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 4.2629 9.3831 9.3939 9.3796 8.8155 0.4888 0.4899 0.5491 0.5715 0.5366 8.8966 0.5386 8.8616 0.5659 0.5377 0.5351 8.8410 0.5395 8.8312 0.5695 8.8456 0.5670 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 0.7371 -0.3831 -0.3939 -0.3796 -0.8155 0.5112 0.5101 0.4509 0.4285 0.4634 -0.8966 0.4614 -0.8616 0.4341 0.4623 0.4649 -0.8410 0.4605 -0.8312 0.4305 -0.8456 0.4330 3.6086 1.0311 1.0182 1.0289 1.8109 0.7629 0.7596 0.7969 0.7975 0.7941 1.6851 0.8101 1.6957 0.7927 0.8081 0.8078 1.6926 0.7918 1.7017 0.7953 1.6977 0.7939 3.6086 1.0311 1.0182 1.0289 1.8109 0.7629 0.7596 0.7969 0.7975 0.7941 1.6851 0.8101 1.6957 0.7927 0.8081 0.8078 1.6926 0.7918 1.7017 0.7953 1.6977 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9193 0.9198 0.9480 0.7345 0.5431 0.4764 0.2117 0.2765 0.7491 0.7981 0.7158 0.6698 0.6733 0.1393 0.7919 0.6470 0.1350 0.1603 0.7279 0.7964 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007995064 -781.618504177128 -3.18650 3.46374 0.27724 -5.90213 5.00880 -0.89333 -8.75391 8.51138 -0.24253 0.96629 2.45613 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:.3339,.414,.7344;1.492,.0945,1.4366;-.7924,.103,1.5012;.3173,1.7479,.3682;.3186,-.3981,-.5396;.4642,-1.3966,-.4299;-.4795,-.1787,-1.1974;-.1251,2.75,-1.5514;-3.901,.2013,.3147;2.3963,-1.5685,1.8454;-1.5571,.2467,-2.0183;-2.298,.446,-1.4062;.7727,-2.8855,-.1558;.0526,-3.3246,.3028;-1.2658,1.1157,-2.3663;1.527,-2.8746,.4799;-3.2558,.8559,.0418;-2.5715,.8397,.7218;-.4153,2.6964,-2.4686;.3914,2.6601,-2.9862;2.6919,-2.4717,1.6661;3.5819,-2.3841,1.3182; 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 669.1049117786 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 2.029e-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:.3339,.414,.7344;1.492,.0945,1.4366;-.7924,.103,1.5012;.3173,1.7479,.3682;.3186,-.3981,-.5396;.4642,-1.3966,-.4299;-.4795,-.1787,-1.1974;-.1251,2.75,-1.5514;-3.901,.2013,.3147;2.3963,-1.5685,1.8454;-1.5571,.2467,-2.0183;-2.298,.446,-1.4062;.7727,-2.8855,-.1558;.0526,-3.3246,.3028;-1.2658,1.1157,-2.3663;1.527,-2.8746,.4799;-3.2558,.8559,.0418;-2.5715,.8397,.7218;-.4153,2.6964,-2.4686;.3914,2.6601,-2.9862;2.6919,-2.4717,1.6661;3.5819,-2.3841,1.3182; -781.68679829 669.10491178 -1450.79171007 -2417.14651136 966.35480129 -1558.69313469 777.00633640 2.00602371 46.000027180172 46.000027180172 92.000054360344 -49.229166784082 -4.183829166674 -53.412995950757 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 -681.7141 -681.6022 -681.5806 -531.2055 -530.9514 -530.9103 -530.8124 -530.7809 -530.5219 -192.2884 -35.6610 -34.4144 -34.3047 -31.5798 -31.1168 -30.9145 -30.8065 -30.6376 -30.2210 -17.7405 -17.6283 -16.9596 -16.7083 -16.6850 -16.6493 -16.3427 -15.9025 -15.2696 -15.0668 -13.6982 -13.3617 -13.0115 -12.8187 -12.6787 -12.6490 -12.5363 -12.2261 -12.0246 -11.8111 -11.4910 -11.2802 -10.7605 -10.6705 -10.5778 -10.5037 -10.2633 2.7233 2.9866 3.4526 3.9228 5.2483 5.8111 5.9313 6.0311 7.1430 7.9884 8.2015 8.2836 8.7690 8.9586 10.1440 10.6009 11.3956 13.0211 14.0494 15.0701 21.4595 22.3190 22.3596 23.3272 23.4587 23.9117 24.3761 24.6612 24.8613 25.8180 25.8969 26.0723 26.2685 26.4929 27.0667 27.2291 28.1335 28.6697 29.3866 29.8162 30.0769 30.6376 30.9394 31.0367 31.3935 31.5793 32.1278 32.6142 32.7244 32.7869 33.5093 33.8366 33.8948 34.4410 34.7327 34.9407 35.4221 36.0949 36.5696 36.8746 37.3135 37.5119 39.3712 40.2515 40.4414 41.0614 42.1834 45.0696 45.9135 46.3345 47.1924 47.3771 47.5965 47.6725 47.7709 47.8671 47.9314 47.9392 48.1221 48.3524 48.4597 48.5601 48.7686 48.8797 49.0106 49.0412 49.5092 49.6685 49.7476 51.7126 52.2514 52.7974 52.8062 53.5063 53.7520 54.9266 56.6890 59.9677 65.0880 65.5796 66.0741 67.0082 67.1810 68.0815 68.7434 69.7550 70.0142 72.6007 72.8734 73.0964 73.9939 74.2483 76.3864 79.8866 82.5107 88.5627 88.9560 89.1974 270.4534 687.3487 688.6377 689.8188 693.1203 694.9553 698.4843 890.5047 891.3794 899.5490 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 0.736520 -0.382834 -0.393771 -0.379684 -0.815392 0.511247 0.509900 0.450944 0.428668 0.463640 -0.896814 0.461470 -0.861822 0.434168 0.462343 0.465095 -0.840889 0.460563 -0.831114 0.430594 -0.845969 0.433137 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 4.2635 9.3828 9.3938 9.3797 8.8154 0.4888 0.4901 0.5491 0.5713 0.5364 8.8968 0.5385 8.8618 0.5658 0.5377 0.5349 8.8409 0.5394 8.8311 0.5694 8.8460 0.5669 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 0.7365 -0.3828 -0.3938 -0.3797 -0.8154 0.5112 0.5099 0.4509 0.4287 0.4636 -0.8968 0.4615 -0.8618 0.4342 0.4623 0.4651 -0.8409 0.4606 -0.8311 0.4306 -0.8460 0.4331 3.6094 1.0313 1.0183 1.0287 1.8109 0.7628 0.7598 0.7968 0.7973 0.7940 1.6849 0.8101 1.6954 0.7926 0.8080 0.8076 1.6929 0.7917 1.7019 0.7952 1.6973 0.7937 3.6094 1.0313 1.0183 1.0287 1.8109 0.7628 0.7598 0.7968 0.7973 0.7940 1.6849 0.8101 1.6954 0.7926 0.8080 0.8076 1.6929 0.7917 1.7019 0.7952 1.6973 0.7937 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9195 0.9202 0.9480 0.7348 0.5429 0.4762 0.2117 0.2769 0.7492 0.7979 0.7156 0.6695 0.6730 0.1397 0.7918 0.6469 0.1353 0.1602 0.7281 0.7963 0.7945 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007998092 -781.618529991152 -3.19777 3.46537 0.26760 -5.91291 5.01445 -0.89846 -8.76953 8.52739 -0.24214 0.96823 2.46106 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:.3338,.4165,.7394;1.4926,.0977,1.4395;-.7906,.1056,1.5082;.3164,1.7505,.3725;.3174,-.3961,-.5343;.4584,-1.395,-.4239;-.4793,-.1746,-1.194;-.1152,2.7478,-1.5524;-3.8995,.1935,.3058;2.3946,-1.5641,1.8402;-1.557,.2486,-2.0139;-2.2966,.4506,-1.4018;.7662,-2.8833,-.1553;.0506,-3.333,.2983;-1.2624,1.1164,-2.3624;1.5217,-2.871,.4786;-3.2549,.8497,.0391;-2.5754,.8326,.7231;-.4083,2.6909,-2.4683;.3967,2.6449,-2.9883;2.6915,-2.4651,1.6577;3.5772,-2.3743,1.3034; 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 669.4251041817 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 2.027e-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 0.009 sec Total time needed 0.019 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:.3338,.4165,.7394;1.4926,.0977,1.4395;-.7906,.1056,1.5082;.3164,1.7505,.3725;.3174,-.3961,-.5343;.4584,-1.395,-.4239;-.4793,-.1746,-1.194;-.1152,2.7478,-1.5524;-3.8995,.1935,.3058;2.3946,-1.5641,1.8402;-1.557,.2486,-2.0139;-2.2966,.4506,-1.4018;.7662,-2.8833,-.1553;.0506,-3.333,.2983;-1.2624,1.1164,-2.3624;1.5217,-2.871,.4786;-3.2549,.8497,.0391;-2.5754,.8326,.7231;-.4083,2.6909,-2.4683;.3967,2.6449,-2.9883;2.6915,-2.4651,1.6577;3.5772,-2.3743,1.3034; -781.68686401 669.42510418 -1451.11196819 -2417.78431651 966.67234832 -1558.70631761 777.01945360 2.00600681 46.000027377193 46.000027377193 92.000054754385 -49.231060123987 -4.184128241408 -53.415188365395 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 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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 -681.7128 -681.5975 -681.5748 -531.1956 -530.9387 -530.9039 -530.8188 -530.7878 -530.5081 -192.2809 -35.6596 -34.4131 -34.3005 -31.5756 -31.1240 -30.9247 -30.8226 -30.6423 -30.2152 -17.7387 -17.6230 -16.9685 -16.7187 -16.6942 -16.6599 -16.3488 -15.9015 -15.2672 -15.0649 -13.7012 -13.3637 -13.0100 -12.8179 -12.6773 -12.6513 -12.5356 -12.2218 -12.0211 -11.8078 -11.4875 -11.2756 -10.7573 -10.6704 -10.5794 -10.5108 -10.2582 2.7320 2.9957 3.4502 3.9353 5.2534 5.8154 5.9546 6.0363 7.1671 7.9919 8.2149 8.2912 8.8090 8.9734 10.1554 10.6106 11.4045 13.0322 14.0579 15.0731 21.4581 22.3254 22.3647 23.3330 23.4565 23.9141 24.3664 24.6475 24.8563 25.8212 25.9120 26.0660 26.2778 26.4935 27.0685 27.2284 28.1286 28.6725 29.3984 29.8364 30.0952 30.6417 30.9491 31.0671 31.3907 31.5832 32.1415 32.6123 32.7336 32.8011 33.5001 33.8446 33.9029 34.4486 34.7474 34.9566 35.4313 36.1075 36.5882 36.8809 37.3122 37.5243 39.3838 40.2659 40.4602 41.0688 42.1943 45.0751 45.9286 46.3469 47.1963 47.3778 47.5984 47.6653 47.7724 47.8612 47.9240 47.9445 48.1131 48.3488 48.4568 48.5684 48.7788 48.8894 49.0164 49.0501 49.5085 49.6626 49.7565 51.7062 52.2610 52.8010 52.8143 53.5032 53.7582 54.9252 56.6983 59.9790 65.0783 65.5918 66.1322 67.0108 67.2130 68.1402 68.7854 69.7899 70.0761 72.5917 72.9236 73.1497 74.0285 74.3428 76.4278 79.9303 82.5203 88.5825 88.9751 89.2051 270.4691 687.3636 688.6572 689.8346 693.1502 695.0149 698.5168 890.5185 891.3855 899.5595 -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 0.736114 -0.382457 -0.393432 -0.379948 -0.815780 0.511386 0.509606 0.451120 0.428963 0.463856 -0.897420 0.461881 -0.862338 0.434354 0.462243 0.465185 -0.840634 0.460666 -0.830927 0.430613 -0.846223 0.433172 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 4.2639 9.3825 9.3934 9.3799 8.8158 0.4886 0.4904 0.5489 0.5710 0.5361 8.8974 0.5381 8.8623 0.5656 0.5378 0.5348 8.8406 0.5393 8.8309 0.5694 8.8462 0.5668 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 0.7361 -0.3825 -0.3934 -0.3799 -0.8158 0.5114 0.5096 0.4511 0.4290 0.4639 -0.8974 0.4619 -0.8623 0.4344 0.4622 0.4652 -0.8406 0.4607 -0.8309 0.4306 -0.8462 0.4332 3.6100 1.0319 1.0186 1.0284 1.8102 0.7625 0.7601 0.7966 0.7970 0.7940 1.6843 0.8098 1.6945 0.7926 0.8082 0.8075 1.6937 0.7916 1.7024 0.7952 1.6972 0.7936 3.6100 1.0319 1.0186 1.0284 1.8102 0.7625 0.7601 0.7966 0.7970 0.7940 1.6843 0.8098 1.6945 0.7926 0.8082 0.8075 1.6937 0.7916 1.7024 0.7952 1.6972 0.7936 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9197 0.9209 0.9476 0.7349 0.5427 0.4755 0.2117 0.2779 0.7490 0.7976 0.7151 0.6683 0.6725 0.1405 0.7917 0.6466 0.1359 0.1604 0.7283 0.7963 0.7945 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008004634 -781.618543308983 -3.20161 3.46090 0.25929 -5.94192 5.03421 -0.90772 -8.81723 8.56255 -0.25468 0.97777 2.48530 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:.3332,.4188,.7434;1.493,.1013,1.4424;-.7901,.1077,1.5134;.3146,1.7526,.3755;.3156,-.3944,-.53;.4539,-1.3937,-.4193;-.4816,-.1726,-1.1894;-.1064,2.7451,-1.5535;-3.8989,.1856,.299;2.3928,-1.56,1.8359;-1.5557,.2511,-2.0117;-2.2959,.4508,-1.3989;.7618,-2.8821,-.1548;.048,-3.3387,.2948;-1.2614,1.12,-2.3582;1.5176,-2.8697,.4788;-3.2552,.8454,.0381;-2.578,.8273,.7246;-.4002,2.687,-2.4692;.4042,2.6327,-2.9894;2.6921,-2.4599,1.6508;3.5746,-2.3655,1.289; 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 669.5726128347 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 2.024e-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 0.009 sec Total time needed 0.019 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:.3332,.4188,.7434;1.493,.1013,1.4424;-.7901,.1077,1.5134;.3146,1.7526,.3755;.3156,-.3944,-.53;.4539,-1.3937,-.4193;-.4816,-.1726,-1.1894;-.1064,2.7451,-1.5535;-3.8989,.1856,.299;2.3928,-1.56,1.8359;-1.5557,.2511,-2.0117;-2.2959,.4508,-1.3989;.7618,-2.8821,-.1548;.048,-3.3387,.2948;-1.2614,1.12,-2.3582;1.5176,-2.8697,.4788;-3.2552,.8454,.0381;-2.578,.8273,.7246;-.4002,2.687,-2.4692;.4042,2.6327,-2.9894;2.6921,-2.4599,1.6508;3.5746,-2.3655,1.289; -781.68692498 669.57261283 -1451.25953782 -2418.07974422 966.82020641 -1558.70594997 777.01902499 2.00600745 46.000029124858 46.000029124858 92.000058249717 -49.230996604966 -4.184215217086 -53.415211822052 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 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-11.2739 -10.7559 -10.6712 -10.5794 -10.5150 -10.2566 2.7317 2.9961 3.4443 3.9334 5.2525 5.8142 5.9602 6.0370 7.1760 7.9913 8.2194 8.2915 8.8253 8.9791 10.1589 10.6184 11.4083 13.0368 14.0573 15.0722 21.4588 22.3230 22.3734 23.3345 23.4579 23.9122 24.3557 24.6309 24.8436 25.8192 25.9142 26.0577 26.2749 26.4864 27.0634 27.2267 28.1220 28.6781 29.3983 29.8500 30.1041 30.6413 30.9524 31.0737 31.3796 31.5834 32.1442 32.6039 32.7317 32.8118 33.4895 33.8455 33.9089 34.4536 34.7498 34.9500 35.4348 36.1154 36.5976 36.8839 37.3098 37.5269 39.4015 40.2763 40.4736 41.0727 42.1885 45.0749 45.9309 46.3473 47.1976 47.3780 47.6026 47.6622 47.7748 47.8584 47.9186 47.9475 48.1111 48.3477 48.4583 48.5714 48.7865 48.8935 49.0163 49.0554 49.5078 49.6567 49.7631 51.7005 52.2632 52.7956 52.8212 53.4991 53.7659 54.9182 56.7016 59.9832 65.0749 65.5774 66.1365 67.0055 67.2267 68.1664 68.8050 69.7962 70.1090 72.5847 72.9201 73.1476 74.0298 74.3683 76.4444 79.9507 82.5240 88.5915 88.9808 89.2048 270.4722 687.3661 688.6640 689.8404 693.1615 695.0453 698.5396 890.5213 891.3853 899.5628 -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 0.736057 -0.382353 -0.393300 -0.380065 -0.815915 0.511335 0.509427 0.451229 0.429052 0.464011 -0.897756 0.461872 -0.862616 0.434357 0.462359 0.465244 -0.840386 0.460768 -0.830837 0.430693 -0.846343 0.433168 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 4.2639 9.3824 9.3933 9.3801 8.8159 0.4887 0.4906 0.5488 0.5709 0.5360 8.8978 0.5381 8.8626 0.5656 0.5376 0.5348 8.8404 0.5392 8.8308 0.5693 8.8463 0.5668 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 0.7361 -0.3824 -0.3933 -0.3801 -0.8159 0.5113 0.5094 0.4512 0.4291 0.4640 -0.8978 0.4619 -0.8626 0.4344 0.4624 0.4652 -0.8404 0.4608 -0.8308 0.4307 -0.8463 0.4332 3.6101 1.0321 1.0188 1.0282 1.8099 0.7625 0.7602 0.7965 0.7969 0.7939 1.6840 0.8098 1.6940 0.7926 0.8081 0.8074 1.6942 0.7915 1.7027 0.7951 1.6972 0.7936 3.6101 1.0321 1.0188 1.0282 1.8099 0.7625 0.7602 0.7965 0.7969 0.7939 1.6840 0.8098 1.6940 0.7926 0.8081 0.8074 1.6942 0.7915 1.7027 0.7951 1.6972 0.7936 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9195 0.9211 0.9474 0.7352 0.5427 0.4750 0.2117 0.2786 0.7488 0.7975 0.7147 0.6677 0.6720 0.1411 0.7916 0.6462 0.1364 0.1606 0.7282 0.7962 0.7945 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008008557 -781.618555143676 -3.20332 3.45271 0.24939 -5.97171 5.05194 -0.91977 -8.85230 8.58974 -0.26257 0.98849 2.51254 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:.3302,.422,.7494;1.4904,.1063,1.449;-.7932,.1113,1.5194;.3112,1.7556,.3802;.313,-.3919,-.5233;.4474,-1.3919,-.4133;-.4824,-.1683,-1.1856;-.092,2.7399,-1.5553;-3.8986,.1714,.2931;2.3909,-1.5526,1.8277;-1.5541,.2543,-2.0076;-2.2948,.4552,-1.3945;.7552,-2.8812,-.1544;.0435,-3.344,.2926;-1.2575,1.1226,-2.3546;1.5123,-2.8686,.4779;-3.2574,.8372,.0388;-2.5822,.8201,.7278;-.386,2.6802,-2.4709;.4178,2.615,-2.9905;2.6931,-2.4517,1.6394;3.5712,-2.3522,1.2659; 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 669.7650768378 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 2.023e-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 0.014 sec Total time needed 0.024 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:.3302,.422,.7494;1.4904,.1063,1.449;-.7932,.1113,1.5194;.3112,1.7556,.3802;.313,-.3919,-.5233;.4474,-1.3919,-.4133;-.4824,-.1683,-1.1856;-.092,2.7399,-1.5553;-3.8986,.1714,.2931;2.3909,-1.5526,1.8277;-1.5541,.2543,-2.0076;-2.2948,.4552,-1.3945;.7552,-2.8812,-.1544;.0435,-3.344,.2926;-1.2575,1.1226,-2.3546;1.5123,-2.8686,.4779;-3.2574,.8372,.0388;-2.5822,.8201,.7278;-.386,2.6802,-2.4709;.4178,2.615,-2.9905;2.6931,-2.4517,1.6394;3.5712,-2.3522,1.2659; -781.68702580 669.76507684 -1451.45210264 -2418.46549040 967.01338776 -1558.69907569 777.01204989 2.00601661 46.000030773855 46.000030773855 92.000061547709 -49.230132879481 -4.184277151140 -53.414410030621 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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-11.4889 -11.2721 -10.7537 -10.6715 -10.5780 -10.5185 -10.2562 2.7300 2.9950 3.4359 3.9292 5.2504 5.8108 5.9639 6.0389 7.1816 7.9896 8.2207 8.2895 8.8388 8.9809 10.1617 10.6237 11.4149 13.0365 14.0502 15.0664 21.4568 22.3207 22.3822 23.3327 23.4527 23.9067 24.3442 24.6088 24.8275 25.8164 25.9112 26.0412 26.2685 26.4773 27.0508 27.2280 28.1134 28.6768 29.3969 29.8643 30.1157 30.6373 30.9563 31.0863 31.3651 31.5831 32.1447 32.5961 32.7293 32.8234 33.4729 33.8463 33.9135 34.4541 34.7568 34.9530 35.4375 36.1187 36.6068 36.8830 37.3055 37.5263 39.4113 40.2811 40.4929 41.0749 42.1842 45.0724 45.9264 46.3498 47.1960 47.3794 47.6072 47.6603 47.7754 47.8620 47.9142 47.9490 48.1037 48.3508 48.4593 48.5753 48.7903 48.9020 49.0101 49.0589 49.5088 49.6553 49.7721 51.6914 52.2647 52.7838 52.8255 53.4961 53.7698 54.9026 56.7031 59.9876 65.0716 65.5603 66.1386 66.9867 67.2354 68.1871 68.8160 69.7949 70.1403 72.5758 72.9042 73.1314 74.0227 74.3772 76.4579 79.9814 82.5235 88.5970 88.9808 89.1987 270.4721 687.3709 688.6723 689.8467 693.1695 695.0737 698.5608 890.5190 891.3757 899.5568 -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 0.736336 -0.382403 -0.393129 -0.380142 -0.816192 0.511135 0.509249 0.451366 0.429177 0.464192 -0.898116 0.462090 -0.862858 0.434329 0.462467 0.465246 -0.840317 0.460998 -0.830819 0.430784 -0.846435 0.433041 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 4.2637 9.3824 9.3931 9.3801 8.8162 0.4889 0.4908 0.5486 0.5708 0.5358 8.8981 0.5379 8.8629 0.5657 0.5375 0.5348 8.8403 0.5390 8.8308 0.5692 8.8464 0.5670 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 0.7363 -0.3824 -0.3931 -0.3801 -0.8162 0.5111 0.5092 0.4514 0.4292 0.4642 -0.8981 0.4621 -0.8629 0.4343 0.4625 0.4652 -0.8403 0.4610 -0.8308 0.4308 -0.8464 0.4330 3.6096 1.0323 1.0191 1.0281 1.8093 0.7627 0.7603 0.7965 0.7968 0.7939 1.6837 0.8096 1.6935 0.7927 0.8080 0.8073 1.6946 0.7913 1.7030 0.7950 1.6972 0.7937 3.6096 1.0323 1.0191 1.0281 1.8093 0.7627 0.7603 0.7965 0.7968 0.7939 1.6837 0.8096 1.6935 0.7927 0.8080 0.8073 1.6946 0.7913 1.7030 0.7950 1.6972 0.7937 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9188 0.9212 0.9472 0.7355 0.5427 0.4739 0.2118 0.2797 0.7486 0.7974 0.7139 0.6667 0.6713 0.1419 0.7916 0.6458 0.1369 0.1609 0.7278 0.7961 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008013948 -781.618566965130 -3.18124 3.42500 0.24376 -6.00941 5.08003 -0.92937 -8.90914 8.63043 -0.27871 1.00041 2.54285 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:.3196,.429,.7653;1.48,.117,1.4678;-.8043,.1188,1.5349;.2998,1.7619,.3933;.3043,-.386,-.506;.4327,-1.3874,-.3994;-.4889,-.1594,-1.1734;-.0521,2.7282,-1.5604;-3.896,.1328,.2803;2.3872,-1.534,1.803;-1.5502,.2638,-1.9981;-2.2929,.4663,-1.3858;.738,-2.8793,-.1527;.0319,-3.3523,.2933;-1.247,1.1302,-2.3458;1.5003,-2.8643,.4742;-3.2655,.8166,.0423;-2.5937,.8028,.7355;-.3452,2.6642,-2.4763;.4581,2.5656,-2.9924;2.6986,-2.4301,1.6082;3.5632,-2.3154,1.2031; 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 670.1633247729 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 2.018e-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 0.009 sec Total time needed 0.019 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:.3196,.429,.7653;1.48,.117,1.4678;-.8043,.1188,1.5349;.2998,1.7619,.3933;.3043,-.386,-.506;.4327,-1.3874,-.3994;-.4889,-.1594,-1.1734;-.0521,2.7282,-1.5604;-3.896,.1328,.2803;2.3872,-1.534,1.803;-1.5502,.2638,-1.9981;-2.2929,.4663,-1.3858;.738,-2.8793,-.1527;.0319,-3.3523,.2933;-1.247,1.1302,-2.3458;1.5003,-2.8643,.4742;-3.2655,.8166,.0423;-2.5937,.8028,.7355;-.3452,2.6642,-2.4763;.4581,2.5656,-2.9924;2.6986,-2.4301,1.6082;3.5632,-2.3154,1.2031; -781.68718061 670.16332477 -1451.85050538 -2419.24937800 967.39887263 -1558.68314143 776.99596083 2.00603764 46.000037215943 46.000037215943 92.000074431885 -49.228020582572 -4.184364664138 -53.412385246710 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 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-11.2746 -10.7526 -10.6780 -10.5766 -10.5265 -10.2670 2.7216 2.9891 3.4123 3.9190 5.2423 5.7969 5.9686 6.0407 7.1835 7.9814 8.2147 8.2836 8.8499 8.9827 10.1615 10.6323 11.4315 13.0276 14.0271 15.0518 21.4392 22.3173 22.3943 23.3174 23.4411 23.8907 24.3127 24.5560 24.7898 25.8020 25.9011 26.0053 26.2503 26.4635 27.0228 27.2389 28.0961 28.6612 29.3865 29.8926 30.1371 30.6220 30.9665 31.1003 31.3368 31.5738 32.1401 32.5765 32.7107 32.8457 33.4314 33.8427 33.9207 34.4456 34.7730 34.9533 35.4443 36.1175 36.6216 36.8764 37.2914 37.5244 39.4358 40.2799 40.5417 41.0725 42.1599 45.0549 45.9167 46.3515 47.1843 47.3783 47.6114 47.6510 47.7720 47.8635 47.9027 47.9435 48.0863 48.3553 48.4577 48.5748 48.7886 48.9098 48.9928 49.0650 49.5055 49.6546 49.7908 51.6713 52.2630 52.7530 52.8375 53.4833 53.7738 54.8656 56.7008 60.0046 65.0408 65.5294 66.1665 66.9384 67.2390 68.2209 68.8249 69.7785 70.1839 72.5299 72.8806 73.1156 73.9956 74.3429 76.4875 80.0401 82.5227 88.5931 88.9800 89.1817 270.4667 687.3796 688.6951 689.8528 693.1842 695.1141 698.6049 890.5070 891.3472 899.5336 -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 0.737010 -0.382762 -0.392909 -0.380158 -0.816821 0.510547 0.509005 0.451625 0.429316 0.464468 -0.898583 0.462612 -0.863329 0.434351 0.462781 0.465050 -0.840209 0.461476 -0.830522 0.430867 -0.846451 0.432636 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 4.2630 9.3828 9.3929 9.3802 8.8168 0.4895 0.4910 0.5484 0.5707 0.5355 8.8986 0.5374 8.8633 0.5656 0.5372 0.5350 8.8402 0.5385 8.8305 0.5691 8.8465 0.5674 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 0.7370 -0.3828 -0.3929 -0.3802 -0.8168 0.5105 0.5090 0.4516 0.4293 0.4645 -0.8986 0.4626 -0.8633 0.4344 0.4628 0.4650 -0.8402 0.4615 -0.8305 0.4309 -0.8465 0.4326 3.6086 1.0322 1.0195 1.0280 1.8081 0.7634 0.7600 0.7963 0.7968 0.7942 1.6834 0.8092 1.6926 0.7928 0.8079 0.8074 1.6952 0.7911 1.7038 0.7950 1.6974 0.7940 3.6086 1.0322 1.0195 1.0280 1.8081 0.7634 0.7600 0.7963 0.7968 0.7942 1.6834 0.8092 1.6926 0.7928 0.8079 0.8074 1.6952 0.7911 1.7038 0.7950 1.6974 0.7940 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9168 0.9210 0.9471 0.7365 0.5428 0.4712 0.2123 0.2822 0.7483 0.7972 0.7121 0.6648 0.6700 0.1432 0.7915 0.6450 0.1379 0.1618 0.7269 0.7960 0.7950 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008026979 -781.618545320981 -3.09726 3.33219 0.23493 -6.09262 5.13932 -0.95330 -9.06237 8.73753 -0.32485 1.03417 2.62865 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:.319,.4271,.7632;1.4785,.1137,1.4668;-.8058,.117,1.5317;.3005,1.7602,.3921;.3044,-.3872,-.5084;.4346,-1.3883,-.4019;-.4887,-.1609,-1.1756;-.0564,2.7302,-1.5599;-3.8962,.138,.2852;2.3897,-1.5358,1.8044;-1.5511,.2626,-1.9999;-2.2942,.4645,-1.3885;.7405,-2.88,-.1531;.0336,-3.347,.2976;-1.2487,1.129,-2.3477;1.5036,-2.8651,.4726;-3.2656,.8192,.0427;-2.5922,.8062,.7342;-.3481,2.666,-2.4762;.4558,2.5725,-2.9911;2.6989,-2.4324,1.6101;3.566,-2.3205,1.2127; 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 670.1210589603 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 2.018e-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 0.009 sec Total time needed 0.019 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:.319,.4271,.7632;1.4785,.1137,1.4668;-.8058,.117,1.5317;.3005,1.7602,.3921;.3044,-.3872,-.5084;.4346,-1.3883,-.4019;-.4887,-.1609,-1.1756;-.0564,2.7302,-1.5599;-3.8962,.138,.2852;2.3897,-1.5358,1.8044;-1.5511,.2626,-1.9999;-2.2942,.4645,-1.3885;.7405,-2.88,-.1531;.0336,-3.347,.2976;-1.2487,1.129,-2.3477;1.5036,-2.8651,.4726;-3.2656,.8192,.0427;-2.5922,.8062,.7342;-.3481,2.666,-2.4762;.4558,2.5725,-2.9911;2.6989,-2.4324,1.6101;3.566,-2.3205,1.2127; -781.68716784 670.12105896 -1451.80822680 -2419.16244986 967.35422307 -1558.68987058 777.00270274 2.00602889 46.000035344210 46.000035344210 92.000070688419 -49.228939420061 -4.184391450788 -53.413330870848 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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-11.4951 -11.2750 -10.7541 -10.6783 -10.5763 -10.5240 -10.2683 2.7261 2.9942 3.4205 3.9258 5.2474 5.8012 5.9700 6.0420 7.1798 7.9863 8.2136 8.2835 8.8417 8.9811 10.1603 10.6303 11.4302 13.0247 14.0265 15.0540 21.4399 22.3240 22.3868 23.3183 23.4423 23.8945 24.3223 24.5654 24.7956 25.8085 25.9056 26.0111 26.2603 26.4710 27.0317 27.2394 28.1021 28.6590 29.3870 29.8837 30.1315 30.6240 30.9686 31.0955 31.3490 31.5749 32.1422 32.5879 32.7134 32.8360 33.4415 33.8451 33.9171 34.4442 34.7741 34.9571 35.4437 36.1169 36.6180 36.8767 37.2933 37.5238 39.4249 40.2713 40.5334 41.0707 42.1629 45.0562 45.9164 46.3499 47.1826 47.3770 47.6081 47.6518 47.7700 47.8626 47.9039 47.9415 48.0881 48.3562 48.4570 48.5749 48.7840 48.9075 48.9935 49.0606 49.5075 49.6577 49.7887 51.6730 52.2628 52.7570 52.8283 53.4871 53.7710 54.8711 56.6977 60.0052 65.0517 65.5512 66.1907 66.9472 67.2326 68.2083 68.8186 69.7830 70.1628 72.5481 72.8995 73.1346 74.0128 74.3276 76.4851 80.0317 82.5243 88.5869 88.9770 89.1830 270.4673 687.3836 688.6945 689.8513 693.1758 695.0946 698.5946 890.5057 891.3487 899.5334 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 0.736959 -0.382830 -0.393044 -0.380044 -0.816692 0.510560 0.509167 0.451534 0.429242 0.464411 -0.898339 0.462576 -0.863092 0.434287 0.462842 0.465143 -0.840449 0.461406 -0.830661 0.430903 -0.846637 0.432760 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 4.2630 9.3828 9.3930 9.3800 8.8167 0.4894 0.4908 0.5485 0.5708 0.5356 8.8983 0.5374 8.8631 0.5657 0.5372 0.5349 8.8404 0.5386 8.8307 0.5691 8.8466 0.5672 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 0.7370 -0.3828 -0.3930 -0.3800 -0.8167 0.5106 0.5092 0.4515 0.4292 0.4644 -0.8983 0.4626 -0.8631 0.4343 0.4628 0.4651 -0.8404 0.4614 -0.8307 0.4309 -0.8466 0.4328 3.6087 1.0321 1.0194 1.0282 1.8083 0.7634 0.7599 0.7963 0.7968 0.7942 1.6837 0.8093 1.6931 0.7928 0.8078 0.8073 1.6948 0.7912 1.7035 0.7949 1.6971 0.7939 3.6087 1.0321 1.0194 1.0282 1.8083 0.7634 0.7599 0.7963 0.7968 0.7942 1.6837 0.8093 1.6931 0.7928 0.8078 0.8073 1.6948 0.7912 1.7035 0.7949 1.6971 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9169 0.9207 0.9474 0.7365 0.5427 0.4716 0.2124 0.2817 0.7485 0.7973 0.7124 0.6654 0.6703 0.1427 0.7916 0.6452 0.1375 0.1616 0.7269 0.7959 0.7949 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008025018 -781.618560476359 -3.08750 3.33094 0.24344 -6.06890 5.12470 -0.94420 -9.03982 8.72415 -0.31567 1.02491 2.60510 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:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; 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 670.1131637599 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 2.017e-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 0.011 sec Total time needed 0.021 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:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; -781.68715078 670.11316376 -1451.80031454 -2419.13514840 967.33483386 -1558.69691054 777.00975976 2.00601973 46.000033685800 46.000033685800 92.000067371601 -49.229837282434 -4.184426029716 -53.414263312150 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 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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 -681.7274 -681.6086 -681.5813 -531.1886 -530.9333 -530.9021 -530.8436 -530.8069 -530.5359 -192.2909 -35.6669 -34.4212 -34.3102 -31.5765 -31.1174 -30.9340 -30.8372 -30.6308 -30.2234 -17.7535 -17.6150 -16.9525 -16.7376 -16.7104 -16.6665 -16.3942 -15.9080 -15.2730 -15.0701 -13.7077 -13.3603 -13.0160 -12.8354 -12.6801 -12.6609 -12.5486 -12.2281 -12.0320 -11.8125 -11.4969 -11.2789 -10.7582 -10.6823 -10.5772 -10.5226 -10.2769 2.7280 2.9972 3.4250 3.9313 5.2503 5.8017 5.9712 6.0441 7.1707 7.9905 8.2066 8.2821 8.8267 8.9797 10.1565 10.6269 11.4320 13.0164 14.0206 15.0557 21.4314 22.3318 22.3698 23.3138 23.4388 23.8931 24.3290 24.5694 24.7980 25.8150 25.9040 26.0131 26.2669 26.4801 27.0405 27.2437 28.1094 28.6468 29.3826 29.8734 30.1253 30.6217 30.9735 31.0854 31.3627 31.5685 32.1385 32.5986 32.7100 32.8208 33.4525 33.8451 33.9093 34.4357 34.7799 34.9658 35.4451 36.1145 36.6128 36.8747 37.2928 37.5245 39.4112 40.2545 40.5304 41.0654 42.1613 45.0510 45.9184 46.3492 47.1754 47.3733 47.6024 47.6506 47.7634 47.8573 47.9025 47.9344 48.0855 48.3573 48.4516 48.5708 48.7738 48.9038 48.9910 49.0540 49.5066 49.6612 49.7879 51.6715 52.2603 52.7582 52.8150 53.4886 53.7647 54.8738 56.6891 60.0128 65.0466 65.5798 66.2339 66.9538 67.2185 68.1804 68.8065 69.7827 70.1305 72.5491 72.9275 73.1654 74.0251 74.2936 76.4880 80.0285 82.5282 88.5718 88.9754 89.1827 270.4676 687.3882 688.6970 689.8478 693.1654 695.0673 698.5863 890.5013 891.3451 899.5272 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 0.736817 -0.382968 -0.393248 -0.379818 -0.816636 0.510452 0.509386 0.451409 0.429095 0.464357 -0.897942 0.462669 -0.862677 0.434212 0.462936 0.465144 -0.840776 0.461371 -0.830634 0.430900 -0.846886 0.432840 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 4.2632 9.3830 9.3932 9.3798 8.8166 0.4895 0.4906 0.5486 0.5709 0.5356 8.8979 0.5373 8.8627 0.5658 0.5371 0.5349 8.8408 0.5386 8.8306 0.5691 8.8469 0.5672 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 0.7368 -0.3830 -0.3932 -0.3798 -0.8166 0.5105 0.5094 0.4514 0.4291 0.4644 -0.8979 0.4627 -0.8627 0.4342 0.4629 0.4651 -0.8408 0.4614 -0.8306 0.4309 -0.8469 0.4328 3.6089 1.0318 1.0192 1.0285 1.8083 0.7636 0.7596 0.7963 0.7969 0.7943 1.6841 0.8093 1.6939 0.7928 0.8077 0.8073 1.6943 0.7913 1.7033 0.7949 1.6968 0.7938 3.6089 1.0318 1.0192 1.0285 1.8083 0.7636 0.7596 0.7963 0.7969 0.7943 1.6841 0.8093 1.6939 0.7928 0.8077 0.8073 1.6943 0.7913 1.7033 0.7949 1.6968 0.7938 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9166 0.9201 0.9479 0.7368 0.5426 0.4714 0.2127 0.2815 0.7488 0.7975 0.7124 0.6659 0.6707 0.1421 0.7917 0.6454 0.1370 0.1614 0.7267 0.7960 0.7948 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008024851 -781.618561246045 -3.04096 3.29750 0.25654 -6.04033 5.10597 -0.93436 -9.04538 8.73193 -0.31345 1.01838 2.58850 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:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; 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 670.1131637599 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 2.017e-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 0.033 sec Total time needed 0.044 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:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; -781.68715146 670.11316376 -1451.80031522 -2419.13516403 967.33484881 -1558.69694922 777.00979776 2.00601968 46.000033685560 46.000033685560 92.000067371119 -49.229838511709 -4.184426093000 -53.414264604709 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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-11.4968 -11.2788 -10.7582 -10.6823 -10.5772 -10.5225 -10.2771 2.7280 2.9972 3.4250 3.9313 5.2503 5.8018 5.9712 6.0441 7.1707 7.9905 8.2067 8.2822 8.8266 8.9798 10.1565 10.6269 11.4321 13.0165 14.0207 15.0558 21.4314 22.3318 22.3698 23.3139 23.4388 23.8931 24.3290 24.5693 24.7979 25.8151 25.9040 26.0131 26.2669 26.4801 27.0405 27.2436 28.1094 28.6468 29.3827 29.8734 30.1253 30.6218 30.9734 31.0854 31.3627 31.5685 32.1386 32.5986 32.7100 32.8208 33.4525 33.8452 33.9093 34.4358 34.7800 34.9658 35.4451 36.1145 36.6128 36.8748 37.2928 37.5246 39.4113 40.2546 40.5304 41.0655 42.1614 45.0510 45.9185 46.3493 47.1754 47.3733 47.6023 47.6506 47.7635 47.8573 47.9024 47.9344 48.0855 48.3573 48.4515 48.5708 48.7738 48.9037 48.9910 49.0540 49.5066 49.6612 49.7878 51.6715 52.2603 52.7582 52.8150 53.4886 53.7648 54.8739 56.6891 60.0129 65.0467 65.5798 66.2338 66.9539 67.2186 68.1805 68.8066 69.7827 70.1304 72.5491 72.9275 73.1654 74.0252 74.2934 76.4881 80.0285 82.5282 88.5719 88.9755 89.1828 270.4677 687.3881 688.6968 689.8479 693.1653 695.0671 698.5864 890.5014 891.3454 899.5274 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 0.736814 -0.382965 -0.393249 -0.379819 -0.816633 0.510452 0.509385 0.451409 0.429094 0.464363 -0.897953 0.462672 -0.862668 0.434208 0.462939 0.465143 -0.840776 0.461371 -0.830631 0.430899 -0.846901 0.432846 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 4.2632 9.3830 9.3932 9.3798 8.8166 0.4895 0.4906 0.5486 0.5709 0.5356 8.8980 0.5373 8.8627 0.5658 0.5371 0.5349 8.8408 0.5386 8.8306 0.5691 8.8469 0.5672 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 0.7368 -0.3830 -0.3932 -0.3798 -0.8166 0.5105 0.5094 0.4514 0.4291 0.4644 -0.8980 0.4627 -0.8627 0.4342 0.4629 0.4651 -0.8408 0.4614 -0.8306 0.4309 -0.8469 0.4328 3.6089 1.0318 1.0192 1.0285 1.8084 0.7636 0.7596 0.7963 0.7969 0.7943 1.6841 0.8092 1.6939 0.7928 0.8077 0.8073 1.6943 0.7913 1.7033 0.7949 1.6968 0.7938 3.6089 1.0318 1.0192 1.0285 1.8084 0.7636 0.7596 0.7963 0.7969 0.7943 1.6841 0.8092 1.6939 0.7928 0.8077 0.8073 1.6943 0.7913 1.7033 0.7949 1.6968 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9166 0.9201 0.9479 0.7369 0.5426 0.4714 0.2127 0.2815 0.7488 0.7975 0.7124 0.6659 0.6706 0.1421 0.7917 0.6454 0.1370 0.1614 0.7267 0.7960 0.7948 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008024851 -781.618561928873 -3.04096 3.29752 0.25656 -6.04033 5.10600 -0.93433 -9.04538 8.73193 -0.31345 1.01836 2.58845