Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2893,-1.6595,.2529;-.5461,-1.3424,-.8433;.0733,-2.9471,.6459;1.6296,-1.4512,-.1093;-.038,-.7084,1.3717;-.906,-.1323,1.3027;.7148,-.1419,1.7833;2.0747,2.211,-.299;-1.4839,3.3313,-.8896;1.704,.8406,2.3048;1.5101,1.2052,3.1706;-2.0839,.6974,1.1739;-1.8545,1.4193,.555;1.7308,1.601,1.6614;-2.7298,.1178,.7211;1.6452,2.6743,.4349;.7198,2.7764,.1552;-1.0285,2.5429,-.587;-.7793,2.026,-1.3999;-3.4119,-1.3142,-.1575;-3.6145,-2.019,.4608;-2.6015,-1.5947,-.5967;2.3659,.7309,-1.5917;2.1888,-.0634,-1.0571;3.1856,.5634,-2.0609;-.2136,1.0752,-2.6162;-.5387,.1905,-2.4215;.7448,1.0082,-2.4574; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.5681679117 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.026 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 0.039 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2893,-1.6595,.2529;-.5461,-1.3424,-.8433;.0733,-2.9471,.6459;1.6296,-1.4512,-.1093;-.038,-.7084,1.3717;-.906,-.1323,1.3027;.7148,-.1419,1.7833;2.0747,2.211,-.299;-1.4839,3.3313,-.8896;1.704,.8406,2.3048;1.5101,1.2052,3.1706;-2.0839,.6974,1.1739;-1.8545,1.4193,.555;1.7308,1.601,1.6614;-2.7298,.1178,.7211;1.6452,2.6743,.4349;.7198,2.7764,.1552;-1.0285,2.5429,-.587;-.7793,2.026,-1.3999;-3.4119,-1.3142,-.1575;-3.6145,-2.019,.4608;-2.6015,-1.5947,-.5967;2.3659,.7309,-1.5917;2.1888,-.0634,-1.0571;3.1856,.5634,-2.0609;-.2136,1.0752,-2.6162;-.5387,.1905,-2.4215;.7448,1.0082,-2.4574; -934.26961549 955.56816791 -1889.83778340 -3199.13817190 1309.30038849 -1862.88766266 928.61804717 2.00608600 56.000071681581 56.000071681581 112.000143363163 -59.251300299852 -5.082671158910 -64.333971458762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -681.9376 -681.8713 -681.1791 -531.2743 -531.0845 -530.9677 -530.8361 -530.6820 -530.6507 -530.5316 -530.3520 -192.3117 -35.7148 -34.5559 -34.1791 -31.4952 -31.2854 -31.0360 -30.9112 -30.7089 -30.5258 -30.2258 -30.1153 -17.8533 -17.5096 -17.1871 -16.9494 -16.7519 -16.6777 -16.5400 -16.4824 -16.2080 -15.9619 -15.2006 -15.1663 -13.8427 -13.7261 -13.1916 -13.0567 -12.9937 -12.8282 -12.6888 -12.4214 -12.2975 -12.0661 -11.9996 -11.7203 -11.4305 -11.1266 -11.0079 -10.7502 -10.6326 -10.5008 -10.4810 -10.3136 -10.1642 2.1782 3.0259 3.3757 3.6244 4.4290 5.4387 5.6044 6.0041 6.1303 7.0940 7.4172 7.6921 7.7912 8.4518 8.5221 9.0217 9.1226 9.2328 9.9684 10.7457 11.4495 13.6515 13.9091 15.0703 21.8889 22.4200 22.5956 22.7447 22.8902 23.1680 23.6213 23.9102 24.1842 24.5797 24.9184 24.9508 25.2304 25.7761 26.2885 26.4212 26.8035 27.0366 27.4546 27.5590 28.0736 28.3332 28.7836 29.2931 29.6912 29.9788 30.4031 30.5386 30.7821 31.1793 31.3968 31.7638 31.9646 32.1928 32.4059 32.8792 33.2225 33.2874 33.6779 33.8034 34.3440 34.5534 35.1333 35.4562 35.6043 35.9603 36.2768 36.6964 36.9410 37.2448 37.6877 38.1726 39.7592 40.2134 40.5842 41.1799 41.8271 45.0686 45.4206 45.7245 47.0546 47.2476 47.5097 47.6286 47.6442 47.7625 47.8217 47.9098 47.9929 48.0583 48.1665 48.2447 48.3787 48.4468 48.5102 48.6156 48.9550 49.0117 49.2239 49.4942 49.7734 49.8983 50.1049 50.4513 51.4164 51.7357 52.0190 52.4550 52.9719 53.4474 53.7073 54.0300 54.5870 54.9424 55.8959 60.0683 64.6551 65.6658 66.6430 67.2357 67.5020 68.7074 69.1307 69.2578 69.9554 70.3655 70.6376 72.4982 73.0853 73.4723 73.8345 74.5506 75.0991 75.5046 77.3453 81.0541 82.3485 88.1153 88.8313 89.5810 270.3506 687.2289 688.6636 690.5822 691.6506 693.3797 695.2249 695.7432 698.7969 890.0193 891.2098 899.3157 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.752428 -0.418828 -0.340241 -0.396080 -0.817913 0.506280 0.516513 0.445364 0.435696 -0.874335 0.433467 -0.898507 0.460512 0.468389 0.457789 -0.884720 0.445990 -0.883137 0.465741 -0.838269 0.434346 0.453279 -0.874872 0.479316 0.441740 -0.867854 0.443814 0.454092 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2476 9.4188 9.3402 9.3961 8.8179 0.4937 0.4835 0.5546 0.5643 8.8743 0.5665 8.8985 0.5395 0.5316 0.5422 8.8847 0.5540 8.8831 0.5343 8.8383 0.5657 0.5467 8.8749 0.5207 0.5583 8.8679 0.5562 0.5459 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7524 -0.4188 -0.3402 -0.3961 -0.8179 0.5063 0.5165 0.4454 0.4357 -0.8743 0.4335 -0.8985 0.4605 0.4684 0.4578 -0.8847 0.4460 -0.8831 0.4657 -0.8383 0.4343 0.4533 -0.8749 0.4793 0.4417 -0.8679 0.4438 0.4541 3.5807 0.9883 1.0803 1.0198 1.8037 0.7676 0.7587 0.8128 0.7923 1.6786 0.7943 1.6767 0.8092 0.8064 0.8132 1.6668 0.8193 1.6830 0.8084 1.6980 0.7924 0.7984 1.6895 0.7863 0.7882 1.6885 0.8026 0.8112 3.5807 0.9883 1.0803 1.0198 1.8037 0.7676 0.7587 0.8128 0.7923 1.6786 0.7943 1.6767 0.8092 0.8064 0.8132 1.6668 0.8193 1.6830 0.8084 1.6980 0.7924 0.7984 1.6895 0.7863 0.7882 1.6885 0.8026 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 1.0516 0.8672 0.7445 0.1093 0.4891 0.5141 0.2690 0.2350 0.7262 0.7899 0.7911 0.6155 0.6771 0.6759 0.1285 0.1882 0.1355 0.7083 0.1102 0.6161 0.1887 0.7940 0.7375 0.6680 0.7862 0.1129 0.7589 0.6988 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011813251 -934.180818292250 -3.19825 3.10171 -0.09654 18.93189 -17.67894 1.25295 -1.23582 0.80365 -0.43217 1.32890 3.37778 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2899,-1.6604,.2542;-.5466,-1.3448,-.8418;.0741,-2.9475,.6496;1.6303,-1.4528,-.1093;-.0372,-.7078,1.3718;-.9057,-.1317,1.3031;.716,-.1415,1.7831;2.0746,2.2122,-.2998;-1.4851,3.3306,-.8892;1.7057,.8405,2.3035;1.5117,1.2024,3.1702;-2.0837,.6971,1.1739;-1.854,1.4193,.5556;1.7264,1.6027,1.662;-2.73,.1186,.7203;1.6458,2.6749,.4347;.7201,2.7771,.1558;-1.0284,2.543,-.5867;-.7799,2.0256,-1.3998;-3.4117,-1.3128,-.1598;-3.6183,-2.0178,.4581;-2.6006,-1.5956,-.597;2.3664,.7309,-1.5917;2.1891,-.0643,-1.0588;3.1857,.5639,-2.0618;-.2144,1.0754,-2.6155;-.5379,.1905,-2.4193;.7444,1.0098,-2.4583; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.4661767243 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.920e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.064 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2899,-1.6604,.2542;-.5466,-1.3448,-.8418;.0741,-2.9475,.6496;1.6303,-1.4528,-.1093;-.0372,-.7078,1.3718;-.9057,-.1317,1.3031;.716,-.1415,1.7831;2.0746,2.2122,-.2998;-1.4851,3.3306,-.8892;1.7057,.8405,2.3035;1.5117,1.2024,3.1702;-2.0837,.6971,1.1739;-1.854,1.4193,.5556;1.7264,1.6027,1.662;-2.73,.1186,.7203;1.6458,2.6749,.4347;.7201,2.7771,.1558;-1.0284,2.543,-.5867;-.7799,2.0256,-1.3998;-3.4117,-1.3128,-.1598;-3.6183,-2.0178,.4581;-2.6006,-1.5956,-.597;2.3664,.7309,-1.5917;2.1891,-.0643,-1.0588;3.1857,.5639,-2.0618;-.2144,1.0754,-2.6155;-.5379,.1905,-2.4193;.7444,1.0098,-2.4583; -934.26957374 955.46617672 -1889.73575046 -3198.93743591 1309.20168545 -1862.88448497 928.61491124 2.00608935 56.000071139553 56.000071139553 112.000142279106 -59.250949868364 -5.082625356830 -64.333575225195 0 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14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011811000 -934.180810241862 -3.20824 3.10450 -0.10374 18.94235 -17.68725 1.25510 -1.24883 0.81484 -0.43399 1.33206 3.38583 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2907,-1.6619,.2556;-.5462,-1.3488,-.8409;.0757,-2.9484,.6542;1.6312,-1.4547,-.109;-.0366,-.7071,1.3711;-.9059,-.1314,1.3025;.7169,-.141,1.7824;2.0742,2.2136,-.2986;-1.4869,3.3299,-.8886;1.7067,.8401,2.3026;1.5122,1.2026,3.1688;-2.0833,.6967,1.1741;-1.8536,1.4191,.5561;1.7302,1.602,1.6607;-2.7296,.1188,.7197;1.6447,2.676,.4356;.7192,2.7779,.1562;-1.0293,2.5429,-.5863;-.7799,2.026,-1.3996;-3.412,-1.3106,-.1633;-3.624,-2.0155,.4535;-2.5997,-1.5961,-.5969;2.3665,.7309,-1.5925;2.1899,-.0639,-1.059;3.1859,.5644,-2.0626;-.2161,1.0747,-2.6139;-.5375,.1897,-2.4153;.7431,1.0111,-2.4591; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.3423930688 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.920e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.071 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.753281 -0.418910 -0.340601 -0.396527 -0.818215 0.506356 0.516473 0.445331 0.435685 -0.874124 0.433423 -0.898466 0.460534 0.468331 0.457848 -0.884478 0.446047 -0.883303 0.465802 -0.838382 0.434165 0.453359 -0.874857 0.479184 0.441681 -0.867658 0.443996 0.454027 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2467 9.4189 9.3406 9.3965 8.8182 0.4936 0.4835 0.5547 0.5643 8.8741 0.5666 8.8985 0.5395 0.5317 0.5422 8.8845 0.5540 8.8833 0.5342 8.8384 0.5658 0.5466 8.8749 0.5208 0.5583 8.8677 0.5560 0.5460 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7533 -0.4189 -0.3406 -0.3965 -0.8182 0.5064 0.5165 0.4453 0.4357 -0.8741 0.4334 -0.8985 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13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011808486 -934.180812734430 -3.21493 3.11069 -0.10424 18.96019 -17.69918 1.26100 -1.26354 0.82763 -0.43591 1.33829 3.40166 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2922,-1.6636,.2572;-.544,-1.3537,-.841;.0784,-2.9495,.6587;1.6325,-1.4565,-.1079;-.0356,-.7061,1.3699;-.9056,-.1311,1.3011;.7181,-.1402,1.7813;2.0737,2.2154,-.2984;-1.4892,3.3294,-.8881;1.7083,.84,2.3013;1.5142,1.2019,3.168;-2.0824,.6962,1.1739;-1.853,1.4193,.5563;1.7318,1.6024,1.6599;-2.7285,.1185,.7187;1.6441,2.6775,.436;.7185,2.7793,.1568;-1.0298,2.5435,-.5852;-.7822,2.0246,-1.3979;-3.413,-1.3071,-.1677;-3.6308,-2.0116,.4467;-2.5997,-1.5951,-.5975;2.3669,.7313,-1.5932;2.1908,-.0633,-1.0593;3.1861,.5649,-2.0635;-.2183,1.0729,-2.6107;-.5384,.1877,-2.4099;.7412,1.0102,-2.4585; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.2477156345 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.918e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.062 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2922,-1.6636,.2572;-.544,-1.3537,-.841;.0784,-2.9495,.6587;1.6325,-1.4565,-.1079;-.0356,-.7061,1.3699;-.9056,-.1311,1.3011;.7181,-.1402,1.7813;2.0737,2.2154,-.2984;-1.4892,3.3294,-.8881;1.7083,.84,2.3013;1.5142,1.2019,3.168;-2.0824,.6962,1.1739;-1.853,1.4193,.5563;1.7318,1.6024,1.6599;-2.7285,.1185,.7187;1.6441,2.6775,.436;.7185,2.7793,.1568;-1.0298,2.5435,-.5852;-.7822,2.0246,-1.3979;-3.413,-1.3071,-.1677;-3.6308,-2.0116,.4467;-2.5997,-1.5951,-.5975;2.3669,.7313,-1.5932;2.1908,-.0633,-1.0593;3.1861,.5649,-2.0635;-.2183,1.0729,-2.6107;-.5384,.1877,-2.4099;.7412,1.0102,-2.4585; -934.26948893 955.24771563 -1889.51720456 -3198.50757515 1308.99037058 -1862.88272573 928.61323680 2.00609107 56.000072610910 56.000072610910 112.000145221819 -59.250745482449 -5.082575457414 -64.333320939863 0 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13 15 14 19 15 16 16 17 17 18 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011806939 -934.180815226835 -3.23533 3.12292 -0.11241 18.97822 -17.71466 1.26356 -1.27748 0.84059 -0.43689 1.34168 3.41028 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2922,-1.6636,.2572;-.544,-1.3537,-.841;.0784,-2.9495,.6587;1.6325,-1.4565,-.1079;-.0356,-.7061,1.3699;-.9056,-.1311,1.3011;.7181,-.1402,1.7813;2.0737,2.2154,-.2984;-1.4892,3.3294,-.8881;1.7083,.84,2.3013;1.5142,1.2019,3.168;-2.0824,.6962,1.1739;-1.853,1.4193,.5563;1.7318,1.6024,1.6599;-2.7285,.1185,.7187;1.6441,2.6775,.436;.7185,2.7793,.1568;-1.0298,2.5435,-.5852;-.7822,2.0246,-1.3979;-3.413,-1.3071,-.1677;-3.6308,-2.0116,.4467;-2.5997,-1.5951,-.5975;2.3669,.7313,-1.5932;2.1908,-.0633,-1.0593;3.1861,.5649,-2.0635;-.2183,1.0729,-2.6107;-.5384,.1877,-2.4099;.7412,1.0102,-2.4585; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.2477156345 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.918e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.091 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 4 195.8014096 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