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:-.5356,.7154,-.0316;-.9356,.056,1.142;-1.6553,1.0788,-.767;.2485,1.813,.2906;.2968,-.2086,-.8789;1.2176,-.5153,-.4557;-.2006,-.9746,-1.3272;2.3025,2.1245,-.0019;-3.1127,-.2487,-1.0104;.3897,-.7235,2.3315;-1.0586,-2.0741,-1.9743;-1.9834,-1.876,-1.6966;2.4362,-.7946,.2049;2.9188,.0574,.1935;-1.0526,-2.0328,-2.9332;2.1865,-.9518,1.1402;-3.4313,-1.1557,-1.1095;-3.6227,-1.4479,-.2153;3.2154,1.8418,.1243;3.5191,2.2975,.9109;1.262,-.9457,2.6831;1.4722,-.2332,3.2896; 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 675.6727563631 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 2.002e-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:-.5356,.7154,-.0316;-.9356,.056,1.142;-1.6553,1.0788,-.767;.2485,1.813,.2906;.2968,-.2086,-.8789;1.2176,-.5153,-.4557;-.2006,-.9746,-1.3272;2.3025,2.1245,-.0019;-3.1127,-.2487,-1.0104;.3897,-.7235,2.3315;-1.0586,-2.0741,-1.9743;-1.9834,-1.876,-1.6966;2.4362,-.7946,.2049;2.9188,.0574,.1935;-1.0526,-2.0328,-2.9332;2.1865,-.9518,1.1402;-3.4313,-1.1557,-1.1095;-3.6227,-1.4479,-.2153;3.2154,1.8418,.1243;3.5191,2.2975,.9109;1.262,-.9457,2.6831;1.4722,-.2332,3.2896; -781.68869039 675.67275636 -1457.36144675 -2430.08119376 972.71974700 -1558.69075096 777.00206057 2.00603168 45.999983768350 45.999983768350 91.999967536700 -49.228448903037 -4.184523046104 -53.412971949141 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 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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 0.0000 -681.8110 -681.7694 -681.7421 -531.2345 -530.9428 -530.8870 -530.8540 -530.7742 -530.5854 -192.4081 -35.7905 -34.5208 -34.4642 -31.6100 -31.1104 -30.9413 -30.8217 -30.6358 -30.2763 -17.8225 -17.6791 -16.9034 -16.8727 -16.7345 -16.6570 -16.3486 -15.9913 -15.3872 -15.1519 -13.7157 -13.4298 -13.1263 -12.9198 -12.7415 -12.6988 -12.5540 -12.3412 -12.1304 -11.9056 -11.6247 -11.2844 -10.8441 -10.6666 -10.5863 -10.5431 -10.2554 2.6500 2.9524 3.5404 3.9696 5.2163 5.8129 5.9230 6.1747 7.1401 7.8927 8.0681 8.4634 8.6195 8.8708 10.0547 10.5678 11.5233 12.8702 13.9980 14.7770 21.3288 22.2880 22.4903 22.9698 23.6775 23.7599 24.0658 24.8647 25.1213 25.5635 26.0692 26.2458 26.3566 26.5508 26.8632 27.4494 28.0023 28.6115 29.3916 29.7051 30.1104 30.6436 31.0022 31.2470 31.3242 31.7082 31.8924 32.1741 32.7426 33.1119 33.5779 33.8047 34.0628 34.1056 34.5196 34.8208 35.2648 36.0021 36.2557 36.7511 37.2595 37.5326 39.2908 40.3978 40.6660 41.1252 42.1163 44.9194 45.9055 46.2052 47.0294 47.2710 47.5887 47.6657 47.7949 47.8228 47.8559 48.0833 48.1350 48.2487 48.4376 48.4724 48.7391 48.8006 48.9002 49.2204 49.3026 49.6455 49.8809 51.5787 52.3629 52.7223 52.8905 53.5169 53.8023 55.4931 56.5180 60.1331 65.4149 65.7499 66.1724 66.9798 67.4918 68.2246 68.5211 69.5158 69.9853 72.5257 72.6814 73.0574 74.0981 74.1714 76.5349 79.9805 82.6535 88.4024 88.8776 89.2624 270.3581 687.5007 688.6771 690.0256 693.1371 694.8013 698.5026 890.3373 891.3787 899.3639 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 0.736672 -0.398944 -0.380370 -0.380744 -0.814234 0.512956 0.512829 0.454432 0.464044 0.459675 -0.863015 0.465315 -0.890075 0.460535 0.435780 0.460412 -0.841496 0.436532 -0.837890 0.426669 -0.844418 0.425336 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 4.2633 9.3989 9.3804 9.3807 8.8142 0.4870 0.4872 0.5456 0.5360 0.5403 8.8630 0.5347 8.8901 0.5395 0.5642 0.5396 8.8415 0.5635 8.8379 0.5733 8.8444 0.5747 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 0.7367 -0.3989 -0.3804 -0.3807 -0.8142 0.5130 0.5128 0.4544 0.4640 0.4597 -0.8630 0.4653 -0.8901 0.4605 0.4358 0.4604 -0.8415 0.4365 -0.8379 0.4267 -0.8444 0.4253 3.6101 1.0141 1.0336 1.0314 1.8131 0.7552 0.7617 0.7963 0.7924 0.7979 1.6936 0.8070 1.6915 0.8096 0.7916 0.8108 1.7073 0.7910 1.6912 0.7989 1.6894 0.7998 3.6101 1.0141 1.0336 1.0314 1.8131 0.7552 0.7617 0.7963 0.7924 0.7979 1.6936 0.8070 1.6915 0.8096 0.7916 0.8108 1.7073 0.7910 1.6912 0.7989 1.6894 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8971 0.9266 0.9413 0.7451 0.4727 0.5368 0.2779 0.2174 0.7387 0.7195 0.7177 0.6481 0.7904 0.1579 0.6768 0.6720 0.1310 0.1363 0.7916 0.7994 0.8009 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 13 18 15 20 16 17 18 19 20 21 -0.008182866 -781.619175598017 6.52027 -6.45044 0.06983 -7.82325 8.00359 0.18035 -0.27657 0.91185 0.63528 0.66407 1.68792 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:-.5356,.7169,-.0317;-.9357,.0584,1.1424;-1.6552,1.0802,-.7674;.2488,1.8144,.2895;.2962,-.2081,-.8788;1.2172,-.5147,-.4562;-.2013,-.9744,-1.3266;2.3024,2.1253,-.0039;-3.1119,-.2491,-1.0112;.3891,-.7238,2.3318;-1.0582,-2.0747,-1.9739;-1.9833,-1.8759,-1.6975;2.4355,-.7948,.2048;2.9185,.057,.193;-1.0509,-2.0341,-2.9327;2.1859,-.9519,1.14;-3.4305,-1.1562,-1.1084;-3.6189,-1.4471,-.2132;3.2146,1.8414,.124;3.5169,2.2966,.9115;1.2611,-.9473,2.6832;1.4724,-.2362,3.2905; 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 675.6600325202 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 2.002e-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 0.099 sec Total time needed 0.109 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:-.5356,.7169,-.0317;-.9357,.0584,1.1424;-1.6552,1.0802,-.7674;.2488,1.8144,.2895;.2962,-.2081,-.8788;1.2172,-.5147,-.4562;-.2013,-.9744,-1.3266;2.3024,2.1253,-.0039;-3.1119,-.2491,-1.0112;.3891,-.7238,2.3318;-1.0582,-2.0747,-1.9739;-1.9833,-1.8759,-1.6975;2.4355,-.7948,.2048;2.9185,.057,.193;-1.0509,-2.0341,-2.9327;2.1859,-.9519,1.14;-3.4305,-1.1562,-1.1084;-3.6189,-1.4471,-.2132;3.2146,1.8414,.124;3.5169,2.2966,.9115;1.2611,-.9473,2.6832;1.4724,-.2362,3.2905; -781.68870673 675.66003252 -1457.34873925 -2430.05524104 972.70650179 -1558.69195906 777.00325233 2.00603016 45.999983847864 45.999983847864 91.999967695728 -49.228474901100 -4.184518037236 -53.412992938335 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 -681.8094 -681.7681 -681.7444 -531.2347 -530.9447 -530.8877 -530.8551 -530.7787 -530.5859 -192.4081 -35.7900 -34.5204 -34.4639 -31.6101 -31.1124 -30.9428 -30.8242 -30.6374 -30.2768 -17.8227 -17.6786 -16.9040 -16.8726 -16.7372 -16.6580 -16.3503 -15.9920 -15.3874 -15.1516 -13.7157 -13.4299 -13.1265 -12.9200 -12.7428 -12.6990 -12.5548 -12.3419 -12.1314 -11.9058 -11.6246 -11.2846 -10.8448 -10.6678 -10.5872 -10.5449 -10.2559 2.6498 2.9520 3.5405 3.9693 5.2163 5.8129 5.9229 6.1729 7.1392 7.8920 8.0683 8.4613 8.6181 8.8700 10.0527 10.5668 11.5234 12.8711 13.9970 14.7767 21.3295 22.2853 22.4903 22.9714 23.6780 23.7597 24.0646 24.8628 25.1209 25.5627 26.0718 26.2467 26.3580 26.5507 26.8653 27.4436 28.0014 28.6121 29.3925 29.7068 30.1102 30.6425 31.0016 31.2443 31.3216 31.7068 31.8886 32.1742 32.7419 33.1163 33.5761 33.8026 34.0590 34.1069 34.5183 34.8233 35.2651 36.0019 36.2549 36.7521 37.2608 37.5303 39.2895 40.3989 40.6679 41.1260 42.1183 44.9186 45.9031 46.2088 47.0269 47.2697 47.5866 47.6648 47.7943 47.8218 47.8550 48.0821 48.1337 48.2482 48.4372 48.4700 48.7363 48.7998 48.8983 49.2190 49.3001 49.6422 49.8809 51.5780 52.3620 52.7203 52.8882 53.5155 53.8000 55.4887 56.5147 60.1309 65.4111 65.7459 66.1707 66.9818 67.4858 68.2319 68.5219 69.5152 69.9839 72.5237 72.6824 73.0592 74.0935 74.1691 76.5341 79.9840 82.6498 88.4014 88.8803 89.2586 270.3567 687.4991 688.6749 690.0205 693.1346 694.8009 698.5015 890.3360 891.3774 899.3628 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 0.736731 -0.398943 -0.380429 -0.380690 -0.814309 0.512948 0.512778 0.454460 0.463999 0.459696 -0.862963 0.465284 -0.890088 0.460573 0.435758 0.460402 -0.841462 0.436610 -0.837903 0.426671 -0.844483 0.425361 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 4.2633 9.3989 9.3804 9.3807 8.8143 0.4871 0.4872 0.5455 0.5360 0.5403 8.8630 0.5347 8.8901 0.5394 0.5642 0.5396 8.8415 0.5634 8.8379 0.5733 8.8445 0.5746 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 0.7367 -0.3989 -0.3804 -0.3807 -0.8143 0.5129 0.5128 0.4545 0.4640 0.4597 -0.8630 0.4653 -0.8901 0.4606 0.4358 0.4604 -0.8415 0.4366 -0.8379 0.4267 -0.8445 0.4254 3.6100 1.0141 1.0335 1.0315 1.8130 0.7553 0.7618 0.7963 0.7924 0.7979 1.6937 0.8070 1.6915 0.8096 0.7916 0.8108 1.7074 0.7909 1.6913 0.7989 1.6893 0.7998 3.6100 1.0141 1.0335 1.0315 1.8130 0.7553 0.7618 0.7963 0.7924 0.7979 1.6937 0.8070 1.6915 0.8096 0.7916 0.8108 1.7074 0.7909 1.6913 0.7989 1.6893 0.7998 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8971 0.9266 0.9414 0.7450 0.4728 0.5367 0.2778 0.2175 0.7387 0.7195 0.7177 0.6480 0.7904 0.1579 0.6768 0.6721 0.1310 0.1363 0.7915 0.7994 0.8008 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 13 18 15 20 16 17 18 19 20 21 -0.008182541 -781.619208415398 6.52242 -6.44945 0.07297 -7.83579 8.01554 0.17975 -0.27559 0.90996 0.63438 0.66338 1.68617 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:-.5358,.7194,-.0321;-.9363,.0618,1.1424;-1.655,1.0829,-.7685;.2487,1.8168,.2886;.2956,-.2066,-.8786;1.216,-.5141,-.4557;-.2017,-.9731,-1.3268;2.3011,2.1244,-.005;-3.1102,-.2487,-1.0106;.388,-.7257,2.3318;-1.0563,-2.0754,-1.9732;-1.9815,-1.878,-1.6955;2.4348,-.7949,.2042;2.9173,.0572,.1935;-1.0502,-2.0351,-2.932;2.185,-.9536,1.139;-3.4274,-1.1562,-1.1074;-3.6154,-1.4466,-.212;3.2138,1.8415,.1222;3.5149,2.2959,.9105;1.2598,-.9498,2.683;1.4718,-.24,3.2913; 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 675.6624089743 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 2.002e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5358,.7194,-.0321;-.9363,.0618,1.1424;-1.655,1.0829,-.7685;.2487,1.8168,.2886;.2956,-.2066,-.8786;1.216,-.5141,-.4557;-.2017,-.9731,-1.3268;2.3011,2.1244,-.005;-3.1102,-.2487,-1.0106;.388,-.7257,2.3318;-1.0563,-2.0754,-1.9732;-1.9815,-1.878,-1.6955;2.4348,-.7949,.2042;2.9173,.0572,.1935;-1.0502,-2.0351,-2.932;2.185,-.9536,1.139;-3.4274,-1.1562,-1.1074;-3.6154,-1.4466,-.212;3.2138,1.8415,.1222;3.5149,2.2959,.9105;1.2598,-.9498,2.683;1.4718,-.24,3.2913; -781.68866926 675.66240897 -1457.35107823 -2430.05659868 972.70552045 -1558.69167031 777.00300106 2.00603044 45.999984165284 45.999984165284 91.999968330568 -49.228541320851 -4.184515386876 -53.413056707727 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 -681.8105 -681.7669 -681.7470 -531.2349 -530.9471 -530.8882 -530.8516 -530.7782 -530.5875 -192.4092 -35.7906 -34.5206 -34.4649 -31.6105 -31.1145 -30.9431 -30.8256 -30.6383 -30.2782 -17.8238 -17.6771 -16.9032 -16.8724 -16.7395 -16.6607 -16.3521 -15.9938 -15.3884 -15.1519 -13.7160 -13.4307 -13.1269 -12.9201 -12.7444 -12.6996 -12.5552 -12.3431 -12.1321 -11.9064 -11.6254 -11.2850 -10.8462 -10.6690 -10.5863 -10.5461 -10.2575 2.6491 2.9519 3.5398 3.9692 5.2163 5.8133 5.9235 6.1685 7.1379 7.8924 8.0662 8.4599 8.6167 8.8697 10.0498 10.5673 11.5238 12.8721 13.9972 14.7767 21.3336 22.2831 22.4839 22.9723 23.6783 23.7597 24.0635 24.8604 25.1198 25.5648 26.0737 26.2498 26.3564 26.5570 26.8685 27.4334 28.0013 28.6118 29.3938 29.7094 30.1121 30.6375 31.0009 31.2446 31.3166 31.7030 31.8868 32.1738 32.7388 33.1209 33.5714 33.7989 34.0567 34.1086 34.5159 34.8214 35.2646 36.0023 36.2526 36.7509 37.2613 37.5276 39.2989 40.4001 40.6733 41.1228 42.1187 44.9180 45.9013 46.2110 47.0259 47.2677 47.5836 47.6622 47.7930 47.8213 47.8538 48.0822 48.1331 48.2453 48.4367 48.4730 48.7316 48.7994 48.8960 49.2158 49.3007 49.6463 49.8805 51.5784 52.3622 52.7175 52.8857 53.5117 53.8014 55.4823 56.5124 60.1279 65.4208 65.7429 66.1634 66.9796 67.4789 68.2263 68.5234 69.5092 69.9807 72.5277 72.6801 73.0576 74.0910 74.1636 76.5352 79.9900 82.6447 88.3999 88.8842 89.2553 270.3534 687.5010 688.6792 690.0198 693.1268 694.8016 698.5042 890.3340 891.3768 899.3623 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 0.736779 -0.399001 -0.380478 -0.380556 -0.814364 0.512910 0.512756 0.454443 0.464024 0.459656 -0.862985 0.465286 -0.890040 0.460536 0.435795 0.460369 -0.841419 0.436595 -0.837828 0.426609 -0.844469 0.425383 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 9.3990 9.3805 9.3806 8.8144 0.4871 0.4872 0.5456 0.5360 0.5403 8.8630 0.5347 8.8900 0.5395 0.5642 0.5396 8.8414 0.5634 8.8378 0.5734 8.8445 0.5746 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 -0.3990 -0.3805 -0.3806 -0.8144 0.5129 0.5128 0.4544 0.4640 0.4597 -0.8630 0.4653 -0.8900 0.4605 0.4358 0.4604 -0.8414 0.4366 -0.8378 0.4266 -0.8445 0.4254 3.6100 1.0140 1.0334 1.0317 1.8129 0.7553 0.7618 0.7964 0.7924 0.7979 1.6937 0.8069 1.6915 0.8096 0.7916 0.8108 1.7075 0.7909 1.6914 0.7989 1.6892 0.7998 3.6100 1.0140 1.0334 1.0317 1.8129 0.7553 0.7618 0.7964 0.7924 0.7979 1.6937 0.8069 1.6915 0.8096 0.7916 0.8108 1.7075 0.7909 1.6914 0.7989 1.6892 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8972 0.9265 0.9415 0.7449 0.4729 0.5366 0.2778 0.2176 0.7386 0.7195 0.7179 0.6480 0.7904 0.1579 0.6767 0.6722 0.1311 0.1362 0.7915 0.7995 0.8008 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 13 18 15 20 16 17 18 19 20 21 -0.008182880 -781.619184262508 6.52184 -6.45215 0.06970 -7.86059 8.03403 0.17343 -0.26805 0.90656 0.63850 0.66530 1.69105 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:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4559;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.387,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; 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 675.6873054967 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 2.002e-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 0.020 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:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4559;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.387,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; -781.68867883 675.68730550 -1457.37598433 -2430.10700495 972.73102062 -1558.69162661 777.00294778 2.00603052 45.999984508197 45.999984508197 91.999969016395 -49.228528218887 -4.184521102853 -53.413049321739 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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-11.9065 -11.6250 -11.2849 -10.8454 -10.6680 -10.5874 -10.5445 -10.2565 2.6499 2.9529 3.5389 3.9688 5.2163 5.8138 5.9247 6.1686 7.1396 7.8922 8.0668 8.4619 8.6177 8.8720 10.0490 10.5686 11.5240 12.8722 13.9980 14.7778 21.3370 22.2827 22.4862 22.9727 23.6788 23.7603 24.0644 24.8588 25.1216 25.5631 26.0752 26.2490 26.3573 26.5530 26.8680 27.4349 28.0018 28.6127 29.3943 29.7096 30.1150 30.6385 31.0014 31.2450 31.3160 31.7059 31.8871 32.1739 32.7412 33.1227 33.5680 33.7986 34.0553 34.1100 34.5173 34.8262 35.2650 36.0019 36.2544 36.7506 37.2612 37.5286 39.2946 40.4008 40.6720 41.1247 42.1196 44.9191 45.9044 46.2100 47.0262 47.2689 47.5859 47.6610 47.7939 47.8223 47.8539 48.0812 48.1347 48.2459 48.4380 48.4743 48.7322 48.8001 48.8973 49.2222 49.3009 49.6457 49.8814 51.5772 52.3597 52.7150 52.8864 53.5129 53.8003 55.4793 56.5145 60.1277 65.4176 65.7493 66.1601 66.9770 67.4771 68.2347 68.5245 69.5093 69.9814 72.5230 72.6834 73.0531 74.0947 74.1673 76.5369 79.9958 82.6434 88.4005 88.8850 89.2568 270.3535 687.5026 688.6818 690.0147 693.1319 694.8069 698.5051 890.3364 891.3761 899.3637 -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 0.736820 -0.398990 -0.380482 -0.380494 -0.814432 0.512869 0.512680 0.454496 0.464078 0.459552 -0.862954 0.465307 -0.890049 0.460563 0.435775 0.460344 -0.841463 0.436568 -0.837893 0.426649 -0.844355 0.425413 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 9.3990 9.3805 9.3805 8.8144 0.4871 0.4873 0.5455 0.5359 0.5404 8.8630 0.5347 8.8900 0.5394 0.5642 0.5397 8.8415 0.5634 8.8379 0.5734 8.8444 0.5746 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 -0.3990 -0.3805 -0.3805 -0.8144 0.5129 0.5127 0.4545 0.4641 0.4596 -0.8630 0.4653 -0.8900 0.4606 0.4358 0.4603 -0.8415 0.4366 -0.8379 0.4266 -0.8444 0.4254 3.6099 1.0140 1.0334 1.0318 1.8128 0.7553 0.7619 0.7963 0.7924 0.7980 1.6937 0.8069 1.6915 0.8096 0.7916 0.8108 1.7075 0.7909 1.6914 0.7989 1.6893 0.7997 3.6099 1.0140 1.0334 1.0318 1.8128 0.7553 0.7619 0.7963 0.7924 0.7980 1.6937 0.8069 1.6915 0.8096 0.7916 0.8108 1.7075 0.7909 1.6914 0.7989 1.6893 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8974 0.9263 0.9416 0.7447 0.4729 0.5366 0.2778 0.2178 0.7386 0.7193 0.7181 0.6479 0.7904 0.1580 0.6767 0.6723 0.1311 0.1361 0.7915 0.7995 0.8008 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 13 18 15 20 16 17 18 19 20 21 -0.008183297 -781.619188909865 6.52748 -6.45441 0.07307 -7.87092 8.04627 0.17536 -0.26894 0.90413 0.63519 0.66299 1.68519 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:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4559;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.387,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; 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 675.6873054967 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 2.002e-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 0.008 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:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4559;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.387,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; -781.68868785 675.68730550 -1457.37599335 -2430.10705496 972.73106161 -1558.69172890 777.00304105 2.00603041 45.999984494808 45.999984494808 91.999968989615 -49.228510594686 -4.184520421364 -53.413031016050 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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89.2570 270.3534 687.5021 688.6812 690.0141 693.1306 694.8063 698.5067 890.3359 891.3766 899.3635 -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 0.736825 -0.398982 -0.380476 -0.380495 -0.814422 0.512839 0.512638 0.454508 0.464121 0.459520 -0.862956 0.465319 -0.890035 0.460593 0.435786 0.460317 -0.841515 0.436570 -0.837910 0.426646 -0.844321 0.425431 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 9.3990 9.3805 9.3805 8.8144 0.4872 0.4874 0.5455 0.5359 0.5405 8.8630 0.5347 8.8900 0.5394 0.5642 0.5397 8.8415 0.5634 8.8379 0.5734 8.8443 0.5746 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 -0.3990 -0.3805 -0.3805 -0.8144 0.5128 0.5126 0.4545 0.4641 0.4595 -0.8630 0.4653 -0.8900 0.4606 0.4358 0.4603 -0.8415 0.4366 -0.8379 0.4266 -0.8443 0.4254 3.6099 1.0140 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