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:.7663,-.1654,.2325;1.7075,-1.1769,.3365;-.3234,-.4307,1.0582;1.3248,1.073,.5315;.3072,-.0994,-1.209;-.3822,.6468,-1.4169;.0125,-.9864,-1.6165;-2.0747,1.2768,1.2316;.8492,-3.0571,.4438;.6905,2.6843,1.2507;-.4061,-2.3701,-2.1163;.1733,-2.7234,-2.795;-1.3716,1.7077,-1.6232;-1.7811,1.9113,-.7344;-.3009,-2.9536,-1.3283;-.9804,2.5265,-1.9358;.0996,-3.6193,.2114;-.5872,-3.3612,.8316;-2.1926,2.1424,.8302;-1.4598,2.6836,1.1926;.1159,3.381,1.5949;.3313,3.4568,2.5254; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.8472754296 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 2.076e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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:.7663,-.1654,.2325;1.7075,-1.1769,.3365;-.3234,-.4307,1.0582;1.3248,1.073,.5315;.3072,-.0994,-1.209;-.3822,.6468,-1.4169;.0125,-.9864,-1.6165;-2.0747,1.2768,1.2316;.8492,-3.0571,.4438;.6905,2.6843,1.2507;-.4061,-2.3701,-2.1163;.1733,-2.7234,-2.795;-1.3716,1.7077,-1.6232;-1.7811,1.9113,-.7344;-.3009,-2.9536,-1.3283;-.9804,2.5265,-1.9358;.0996,-3.6193,.2114;-.5872,-3.3612,.8316;-2.1926,2.1424,.8302;-1.4598,2.6836,1.1926;.1159,3.381,1.5949;.3313,3.4568,2.5254; -781.69007935 675.84727543 -1457.53735478 -2430.41753371 972.88017894 -1558.69926684 777.00918749 2.00602424 46.000031573399 46.000031573399 92.000063146798 -49.230131456642 -4.185088000491 -53.415219457133 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 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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 -681.8670 -681.7537 -681.7047 -531.3939 -531.0119 -530.9881 -530.8169 -530.6852 -530.3914 -192.4315 -35.8163 -34.5785 -34.4384 -31.7511 -31.1772 -30.9095 -30.7544 -30.6036 -30.1619 -17.9084 -17.7996 -16.9259 -16.7460 -16.7141 -16.6868 -16.2452 -16.0260 -15.3957 -15.1858 -13.8367 -13.4376 -13.0928 -13.0358 -12.7630 -12.6582 -12.4830 -12.3365 -12.1182 -11.8947 -11.6432 -11.3213 -10.9361 -10.7148 -10.5825 -10.4298 -10.1325 2.6403 2.9987 3.7867 3.9521 4.5999 5.5360 6.1257 6.6493 7.5026 7.8293 8.1007 8.3436 8.8602 8.9510 10.0295 10.2675 11.0578 13.1074 14.0523 14.8682 21.8098 22.1668 22.3238 23.1369 23.2929 23.5147 23.8476 24.7941 24.9731 25.5673 25.9445 26.2887 26.5846 26.9080 27.0706 27.8542 28.1879 28.2652 29.5148 29.9372 30.1153 30.8379 31.0330 31.2611 31.4056 31.8030 31.9650 32.3096 32.3517 33.1926 33.4158 33.6954 33.9291 34.3116 34.4739 34.8930 35.1025 35.7597 36.4339 36.7887 37.1952 37.5686 38.8650 39.6105 40.6451 41.1669 42.0335 45.0562 45.6196 46.1826 46.7790 47.2880 47.6135 47.6749 47.7580 47.8134 47.9756 48.0366 48.1752 48.2417 48.3765 48.4893 48.6009 48.7229 48.8308 48.9212 49.0174 49.4671 50.2270 51.7365 52.0404 52.7173 52.9936 53.5778 53.6032 55.9824 57.0260 59.6670 65.3106 66.6163 67.1311 67.4133 68.0578 68.2553 68.7855 69.1769 69.7820 72.4043 73.5211 73.9071 74.4027 75.0487 76.3270 79.8788 82.4472 88.3148 88.8468 89.1227 270.2629 687.6290 688.4797 691.5413 693.3592 695.1554 698.0382 890.5581 891.5527 899.6266 -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 0.726960 -0.379504 -0.394949 -0.381377 -0.808413 0.518312 0.512517 0.436557 0.461720 0.461215 -0.862114 0.436292 -0.872257 0.473762 0.465804 0.436267 -0.836172 0.440251 -0.865524 0.455660 -0.853734 0.428726 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 4.2730 9.3795 9.3949 9.3814 8.8084 0.4817 0.4875 0.5634 0.5383 0.5388 8.8621 0.5637 8.8723 0.5262 0.5342 0.5637 8.8362 0.5597 8.8655 0.5443 8.8537 0.5713 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 0.7270 -0.3795 -0.3949 -0.3814 -0.8084 0.5183 0.5125 0.4366 0.4617 0.4612 -0.8621 0.4363 -0.8723 0.4738 0.4658 0.4363 -0.8362 0.4403 -0.8655 0.4557 -0.8537 0.4287 3.6270 1.0328 1.0108 1.0340 1.8240 0.7527 0.7612 0.8014 0.7915 0.7981 1.6953 0.7913 1.6870 0.8022 0.8062 0.7916 1.7169 0.7894 1.6894 0.8151 1.6799 0.7976 3.6270 1.0328 1.0108 1.0340 1.8240 0.7527 0.7612 0.8014 0.7915 0.7981 1.6953 0.7913 1.6870 0.8022 0.8062 0.7916 1.7169 0.7894 1.6894 0.8151 1.6799 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9370 0.9439 0.9146 0.7288 0.5055 0.5357 0.2408 0.2193 0.7763 0.7298 0.7115 0.7899 0.6475 0.6094 0.7888 0.1915 0.1577 0.7865 0.6734 0.1414 0.7984 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 12 13 12 15 13 18 14 16 16 17 18 19 19 20 20 21 -0.008193175 -781.621679612427 -8.26604 8.36798 0.10194 2.23593 -2.36259 -0.12667 -4.18906 4.18780 -0.00126 0.16260 0.41329 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:.7657,-.1651,.2315;1.707,-1.1763,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8495,-3.0557,.4426;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9349;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.8524741976 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 2.076e-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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7657,-.1651,.2315;1.707,-1.1763,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8495,-3.0557,.4426;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9349;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; -781.69009323 675.85247420 -1457.54256742 -2430.42725519 972.88468777 -1558.69979756 777.00970434 2.00602359 46.000032951060 46.000032951060 92.000065902121 -49.230136571942 -4.185085254645 -53.415221826587 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 -681.8660 -681.7551 -681.7029 -531.3953 -531.0117 -530.9889 -530.8201 -530.6888 -530.3879 -192.4300 -35.8170 -34.5791 -34.4378 -31.7537 -31.1787 -30.9086 -30.7547 -30.6048 -30.1595 -17.9104 -17.8017 -16.9277 -16.7439 -16.7152 -16.6836 -16.2422 -16.0247 -15.3953 -15.1866 -13.8375 -13.4378 -13.0937 -13.0357 -12.7620 -12.6597 -12.4844 -12.3370 -12.1188 -11.8947 -11.6429 -11.3221 -10.9368 -10.7162 -10.5849 -10.4302 -10.1293 2.6397 2.9977 3.7834 3.9515 4.5968 5.5366 6.1249 6.6486 7.5070 7.8312 8.0979 8.3464 8.8603 8.9517 10.0279 10.2664 11.0618 13.1072 14.0518 14.8704 21.8042 22.1645 22.3236 23.1357 23.2923 23.5132 23.8482 24.7977 24.9752 25.5664 25.9418 26.2886 26.5840 26.9105 27.0715 27.8551 28.1886 28.2653 29.5132 29.9376 30.1158 30.8376 31.0289 31.2675 31.4056 31.8024 31.9654 32.3080 32.3510 33.1869 33.4146 33.6947 33.9299 34.3138 34.4748 34.8933 35.0997 35.7571 36.4337 36.7916 37.1965 37.5697 38.8583 39.6078 40.6470 41.1679 42.0331 45.0571 45.6274 46.1841 46.7797 47.2855 47.6141 47.6747 47.7564 47.8124 47.9742 48.0355 48.1754 48.2460 48.3784 48.4875 48.6039 48.7242 48.8353 48.9234 49.0167 49.4632 50.2199 51.7387 52.0417 52.7179 52.9946 53.5753 53.6063 55.9880 57.0281 59.6770 65.3177 66.6122 67.1392 67.4136 68.0673 68.2551 68.7572 69.1775 69.7822 72.4056 73.5050 73.9147 74.4108 75.0419 76.3260 79.8755 82.4535 88.3133 88.8511 89.1260 270.2695 687.6310 688.4753 691.5432 693.3699 695.1489 698.0381 890.5609 891.5544 899.6281 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 0.726641 -0.379483 -0.394968 -0.381294 -0.808312 0.518369 0.512510 0.436383 0.461712 0.461213 -0.862084 0.436269 -0.872054 0.473798 0.465714 0.436383 -0.836188 0.440246 -0.865618 0.455656 -0.853538 0.428645 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 4.2734 9.3795 9.3950 9.3813 8.8083 0.4816 0.4875 0.5636 0.5383 0.5388 8.8621 0.5637 8.8721 0.5262 0.5343 0.5636 8.8362 0.5598 8.8656 0.5443 8.8535 0.5714 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 0.7266 -0.3795 -0.3950 -0.3813 -0.8083 0.5184 0.5125 0.4364 0.4617 0.4612 -0.8621 0.4363 -0.8721 0.4738 0.4657 0.4364 -0.8362 0.4402 -0.8656 0.4557 -0.8535 0.4286 3.6274 1.0329 1.0107 1.0341 1.8242 0.7526 0.7612 0.8014 0.7915 0.7981 1.6953 0.7913 1.6874 0.8023 0.8064 0.7915 1.7169 0.7895 1.6891 0.8151 1.6801 0.7977 3.6274 1.0329 1.0107 1.0341 1.8242 0.7526 0.7612 0.8014 0.7915 0.7981 1.6953 0.7913 1.6874 0.8023 0.8064 0.7915 1.7169 0.7895 1.6891 0.8151 1.6801 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9369 0.9440 0.9148 0.7290 0.5054 0.5357 0.2409 0.2193 0.7765 0.7297 0.7116 0.7899 0.6475 0.6098 0.7888 0.1910 0.1578 0.7865 0.6734 0.1415 0.7984 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 12 13 12 15 13 18 14 16 16 17 18 19 19 20 20 21 -0.008192935 -781.621682353227 -8.26138 8.36334 0.10197 2.23166 -2.35826 -0.12660 -4.17993 4.17917 -0.00076 0.16256 0.41319 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:.7657,-.1651,.2315;1.707,-1.1763,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8495,-3.0557,.4426;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9349;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.8524741976 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 2.076e-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 0.018 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:.7657,-.1651,.2315;1.707,-1.1763,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8495,-3.0557,.4426;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9349;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; -781.69008861 675.85247420 -1457.54256281 -2430.42709875 972.88453594 -1558.69952377 777.00943516 2.00602393 46.000032951647 46.000032951647 92.000065903295 -49.230128337596 -4.185084933677 -53.415213271273 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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-11.6430 -11.3223 -10.9371 -10.7162 -10.5851 -10.4293 -10.1292 2.6397 2.9978 3.7836 3.9515 4.5968 5.5366 6.1250 6.6485 7.5071 7.8311 8.0978 8.3463 8.8603 8.9516 10.0278 10.2662 11.0615 13.1069 14.0516 14.8701 21.8040 22.1645 22.3236 23.1357 23.2923 23.5134 23.8481 24.7976 24.9751 25.5667 25.9419 26.2887 26.5840 26.9108 27.0715 27.8550 28.1886 28.2654 29.5132 29.9375 30.1158 30.8376 31.0290 31.2678 31.4057 31.8024 31.9654 32.3079 32.3510 33.1869 33.4145 33.6945 33.9297 34.3137 34.4747 34.8933 35.0996 35.7570 36.4335 36.7916 37.1963 37.5696 38.8582 39.6078 40.6468 41.1680 42.0329 45.0568 45.6272 46.1839 46.7796 47.2854 47.6141 47.6746 47.7564 47.8125 47.9743 48.0356 48.1754 48.2462 48.3787 48.4874 48.6040 48.7242 48.8352 48.9234 49.0168 49.4630 50.2204 51.7387 52.0415 52.7178 52.9946 53.5753 53.6065 55.9879 57.0280 59.6767 65.3178 66.6123 67.1390 67.4136 68.0672 68.2551 68.7571 69.1772 69.7820 72.4057 73.5055 73.9145 74.4111 75.0417 76.3257 79.8753 82.4532 88.3131 88.8509 89.1256 270.2690 687.6312 688.4764 691.5441 693.3700 695.1491 698.0375 890.5608 891.5540 899.6280 -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 0.726633 -0.379487 -0.394963 -0.381289 -0.808315 0.518373 0.512513 0.436376 0.461708 0.461200 -0.862093 0.436274 -0.872067 0.473801 0.465715 0.436388 -0.836175 0.440241 -0.865608 0.455651 -0.853502 0.428627 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 4.2734 9.3795 9.3950 9.3813 8.8083 0.4816 0.4875 0.5636 0.5383 0.5388 8.8621 0.5637 8.8721 0.5262 0.5343 0.5636 8.8362 0.5598 8.8656 0.5443 8.8535 0.5714 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 0.7266 -0.3795 -0.3950 -0.3813 -0.8083 0.5184 0.5125 0.4364 0.4617 0.4612 -0.8621 0.4363 -0.8721 0.4738 0.4657 0.4364 -0.8362 0.4402 -0.8656 0.4557 -0.8535 0.4286 3.6274 1.0329 1.0107 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