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:.8288,.5614,.4557;1.9049,.0935,1.1927;-.3259,.5681,1.2391;1.0719,1.8203,-.0672;.6305,-.3856,-.7201;.3467,-1.2957,-.4261;-.0978,-.0593,-1.4386;-.1324,2.8803,-1.2725;-2.4229,-.0526,.4638;.1539,-1.6894,3.1851;-1.1562,.3227,-2.2438;-1.9291,.0711,-1.6946;-.3855,-2.6197,.2533;-.1551,-3.4851,-.0917;-1.1291,1.3061,-2.2883;-.0339,-2.5781,1.1766;-2.7814,-.615,-.2298;-2.3455,-1.4629,-.0872;-.6956,2.9761,-2.0509;-.113,3.2918,-2.7449;.7507,-2.1939,2.6272;1.4023,-1.5436,2.3344; 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 687.2078928971 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 0.008 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:.8288,.5614,.4557;1.9049,.0935,1.1927;-.3259,.5681,1.2391;1.0719,1.8203,-.0672;.6305,-.3856,-.7201;.3467,-1.2957,-.4261;-.0978,-.0593,-1.4386;-.1324,2.8803,-1.2725;-2.4229,-.0526,.4638;.1539,-1.6894,3.1851;-1.1562,.3227,-2.2438;-1.9291,.0711,-1.6946;-.3855,-2.6197,.2533;-.1551,-3.4851,-.0917;-1.1291,1.3061,-2.2883;-.0339,-2.5781,1.1766;-2.7814,-.615,-.2298;-2.3455,-1.4629,-.0872;-.6956,2.9761,-2.0509;-.113,3.2918,-2.7449;.7507,-2.1939,2.6272;1.4023,-1.5436,2.3344; -781.69137308 687.20789290 -1468.89926598 -2452.89162737 983.99236140 -1558.67301476 776.98164168 2.00606157 45.999975662965 45.999975662965 91.999951325930 -49.223465719263 -4.184633044918 -53.408098764181 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 -681.8005 -681.7328 -681.7238 -531.4366 -531.2667 -531.2151 -530.8745 -530.7030 -530.6785 -192.4069 -35.7919 -34.5416 -34.4321 -31.8079 -31.3852 -31.0116 -30.8975 -30.7339 -30.3479 -17.8152 -17.6226 -17.1398 -16.9105 -16.8456 -16.5883 -16.4403 -16.0284 -15.3873 -15.1618 -14.0806 -13.5197 -13.2611 -12.9149 -12.7529 -12.7380 -12.6375 -12.4490 -12.0936 -11.9513 -11.6202 -11.4889 -11.1095 -10.9133 -10.6940 -10.4965 -10.3076 2.2775 3.1253 3.5642 4.0186 5.2217 5.7220 5.8530 6.2320 6.8396 7.7528 7.9264 8.3149 8.6250 8.9039 9.4139 10.4155 11.0621 13.0691 14.0664 14.8495 21.6413 21.8000 22.4387 23.3311 23.4556 23.8060 23.9913 24.2873 24.6738 25.3529 25.8219 26.1639 26.5210 26.9240 27.4013 27.4974 28.1285 28.5264 29.5500 29.9399 30.1375 30.3200 30.4890 30.9560 31.3701 31.7652 32.0815 32.6325 32.9701 33.2312 33.4029 33.5985 33.8810 34.2998 34.7935 34.9040 35.3713 36.3476 36.6087 37.1023 37.2700 37.3360 38.6652 39.7836 40.4959 41.0183 41.5936 45.0004 45.7479 45.9409 46.6804 47.0603 47.3749 47.4992 47.6090 47.7557 47.8219 47.8782 47.9648 48.2140 48.3479 48.4944 48.5652 48.8115 48.8744 48.9446 49.4731 49.5497 50.4146 51.2239 51.6251 52.5755 53.1319 53.6002 53.8855 55.2503 57.1294 59.5426 64.9340 65.1927 65.6725 67.1973 67.5153 68.5948 68.6879 69.0237 70.0809 72.2341 72.4686 72.9074 73.7920 74.0845 74.2897 79.5886 82.1586 88.4833 88.9291 89.3405 270.1571 686.9146 688.7132 689.9595 692.7938 694.6195 698.2844 890.6145 891.5805 899.7488 -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 0.736103 -0.377649 -0.398706 -0.376879 -0.801097 0.494004 0.508216 0.460577 0.440864 0.441000 -0.896868 0.460674 -0.879080 0.439455 0.466001 0.468869 -0.841643 0.437393 -0.841025 0.432284 -0.838417 0.465925 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 9.3776 9.3987 9.3769 8.8011 0.5060 0.4918 0.5394 0.5591 0.5590 8.8969 0.5393 8.8791 0.5605 0.5340 0.5311 8.8416 0.5626 8.8410 0.5677 8.8384 0.5341 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 -0.3776 -0.3987 -0.3769 -0.8011 0.4940 0.5082 0.4606 0.4409 0.4410 -0.8969 0.4607 -0.8791 0.4395 0.4660 0.4689 -0.8416 0.4374 -0.8410 0.4323 -0.8384 0.4659 3.6113 1.0366 1.0081 1.0395 1.8336 0.7798 0.7587 0.7935 0.8009 0.7882 1.6851 0.8101 1.6851 0.7897 0.8083 0.8036 1.6962 0.8092 1.6994 0.7941 1.7175 0.7891 3.6113 1.0366 1.0081 1.0395 1.8336 0.7798 0.7587 0.7935 0.8009 0.7882 1.6851 0.8101 1.6851 0.7897 0.8083 0.8036 1.6962 0.8092 1.6994 0.7941 1.7175 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9376 0.9329 0.9352 0.7158 0.5963 0.4619 0.1777 0.2916 0.7251 0.7678 0.7867 0.6729 0.6539 0.1360 0.7872 0.6368 0.1523 0.1647 0.7615 0.7952 0.7233 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 -0.008701708 -781.621000000179 -8.95435 8.86162 -0.09274 -7.46243 6.57009 -0.89234 -5.68115 5.64573 -0.03542 0.89784 2.28213 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:.8283,.5616,.4566;1.9052,.0951,1.1935;-.3269,.5657,1.2398;1.0693,1.821,-.0662;.6311,-.3852,-.7192;.3485,-1.2957,-.4251;-.0975,-.0611,-1.4386;-.1325,2.881,-1.2738;-2.4252,-.0527,.4665;.1541,-1.6907,3.185;-1.156,.323,-2.2431;-1.9311,.0698,-1.6979;-.3849,-2.619,.2525;-.1548,-3.484,-.0935;-1.1307,1.3064,-2.287;-.0349,-2.5783,1.1764;-2.7793,-.6128,-.2309;-2.3486,-1.4627,-.0846;-.6942,2.9767,-2.0533;-.1104,3.2915,-2.7466;.7523,-2.1949,2.6271;1.4043,-1.5441,2.3347; 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 687.2099852926 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 2.030e-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:.8283,.5616,.4566;1.9052,.0951,1.1935;-.3269,.5657,1.2398;1.0693,1.821,-.0662;.6311,-.3852,-.7192;.3485,-1.2957,-.4251;-.0975,-.0611,-1.4386;-.1325,2.881,-1.2738;-2.4252,-.0527,.4665;.1541,-1.6907,3.185;-1.156,.323,-2.2431;-1.9311,.0698,-1.6979;-.3849,-2.619,.2525;-.1548,-3.484,-.0935;-1.1307,1.3064,-2.287;-.0349,-2.5783,1.1764;-2.7793,-.6128,-.2309;-2.3486,-1.4627,-.0846;-.6942,2.9767,-2.0533;-.1104,3.2915,-2.7466;.7523,-2.1949,2.6271;1.4043,-1.5441,2.3347; -781.69135602 687.20998529 -1468.90134132 -2452.91431023 984.01296892 -1558.67047636 776.97912034 2.00606482 45.999971628655 45.999971628655 91.999943257310 -49.223259017276 -4.184611367119 -53.407870384395 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 -681.7943 -681.7297 -681.7162 -531.4280 -531.2677 -531.2123 -530.8665 -530.6962 -530.6764 -192.4027 -35.7840 -34.5356 -34.4246 -31.8014 -31.3770 -31.0050 -30.8923 -30.7325 -30.3426 -17.8105 -17.6177 -17.1375 -16.9047 -16.8413 -16.5815 -16.4386 -16.0231 -15.3807 -15.1554 -14.0758 -13.5145 -13.2535 -12.9084 -12.7489 -12.7327 -12.6369 -12.4425 -12.0881 -11.9448 -11.6148 -11.4817 -11.1075 -10.9083 -10.6894 -10.4934 -10.2992 2.2796 3.1313 3.5624 4.0206 5.2227 5.7248 5.8537 6.2314 6.8444 7.7519 7.9242 8.3126 8.6309 8.9061 9.4209 10.4168 11.0688 13.0678 14.0668 14.8488 21.6462 21.8028 22.4412 23.3350 23.4564 23.8038 23.9988 24.2851 24.6721 25.3534 25.8211 26.1648 26.5205 26.9253 27.3981 27.4986 28.1306 28.5336 29.5560 29.9478 30.1430 30.3198 30.4900 30.9594 31.3750 31.7687 32.0801 32.6396 32.9812 33.2408 33.4064 33.6013 33.8884 34.3031 34.7911 34.9079 35.3743 36.3354 36.6000 37.1030 37.2735 37.3400 38.6535 39.7684 40.5024 41.0169 41.5942 45.0086 45.7402 45.9400 46.6843 47.0644 47.3776 47.5050 47.6104 47.7582 47.8298 47.8844 47.9703 48.2172 48.3489 48.4955 48.5687 48.8076 48.8696 48.9517 49.4826 49.5506 50.4152 51.2321 51.6237 52.5797 53.1335 53.6044 53.8772 55.2474 57.1359 59.5519 64.9291 65.1716 65.6800 67.2011 67.5155 68.5914 68.6888 69.0251 70.0935 72.2174 72.4681 72.9151 73.7997 74.0710 74.2758 79.5927 82.1715 88.4785 88.9249 89.3388 270.1612 686.9145 688.7096 689.9455 692.7780 694.6100 698.2795 890.6118 891.5815 899.7487 -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 0.736341 -0.377751 -0.399041 -0.376987 -0.800946 0.494066 0.508408 0.460534 0.440999 0.440922 -0.897096 0.461097 -0.879014 0.439431 0.466047 0.468785 -0.841843 0.437368 -0.841110 0.432249 -0.838381 0.465923 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 9.3778 9.3990 9.3770 8.8009 0.5059 0.4916 0.5395 0.5590 0.5591 8.8971 0.5389 8.8790 0.5606 0.5340 0.5312 8.8418 0.5626 8.8411 0.5678 8.8384 0.5341 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 -0.3778 -0.3990 -0.3770 -0.8009 0.4941 0.5084 0.4605 0.4410 0.4409 -0.8971 0.4611 -0.8790 0.4394 0.4660 0.4688 -0.8418 0.4374 -0.8411 0.4322 -0.8384 0.4659 3.6110 1.0365 1.0076 1.0394 1.8339 0.7797 0.7585 0.7936 0.8008 0.7883 1.6849 0.8096 1.6850 0.7897 0.8082 0.8037 1.6958 0.8091 1.6992 0.7942 1.7174 0.7891 3.6110 1.0365 1.0076 1.0394 1.8339 0.7797 0.7585 0.7936 0.8008 0.7883 1.6849 0.8096 1.6850 0.7897 0.8082 0.8037 1.6958 0.8091 1.6992 0.7942 1.7174 0.7891 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9376 0.9325 0.9351 0.7161 0.5962 0.4621 0.1778 0.2911 0.7252 0.7678 0.7868 0.6730 0.6541 0.1354 0.7872 0.6370 0.1520 0.1646 0.7617 0.7952 0.7233 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 -0.008699541 -781.620996252364 -8.95495 8.85179 -0.10316 -7.46791 6.56756 -0.90034 -5.68492 5.65193 -0.03300 0.90683 2.30499 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:.8278,.5616,.4575;1.9052,.0956,1.194;-.3272,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7184;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1548,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; 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 687.1186942212 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 2.028e-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:.8278,.5616,.4575;1.9052,.0956,1.194;-.3272,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7184;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1548,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; -781.69132705 687.11869422 -1468.81002128 -2452.72294204 983.91292077 -1558.67047710 776.97915004 2.00606474 45.999974172871 45.999974172871 91.999948345743 -49.223196189662 -4.184571276274 -53.407767465936 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 -681.7959 -681.7308 -681.7175 -531.4324 -531.2703 -531.2104 -530.8693 -530.7055 -530.6803 -192.4042 -35.7846 -34.5364 -34.4248 -31.8071 -31.3772 -31.0076 -30.8938 -30.7362 -30.3501 -17.8135 -17.6219 -17.1404 -16.9038 -16.8439 -16.5870 -16.4414 -16.0254 -15.3817 -15.1561 -14.0764 -13.5150 -13.2554 -12.9103 -12.7495 -12.7346 -12.6378 -12.4456 -12.0906 -11.9484 -11.6159 -11.4857 -11.1094 -10.9083 -10.6933 -10.4963 -10.3074 2.2774 3.1276 3.5611 4.0185 5.2207 5.7218 5.8508 6.2289 6.8406 7.7505 7.9240 8.3115 8.6232 8.9003 9.4161 10.4163 11.0701 13.0642 14.0647 14.8457 21.6418 21.8006 22.4425 23.3329 23.4556 23.8051 23.9968 24.2881 24.6720 25.3520 25.8213 26.1636 26.5195 26.9219 27.3975 27.4955 28.1294 28.5246 29.5512 29.9430 30.1396 30.3182 30.4839 30.9551 31.3695 31.7688 32.0770 32.6340 32.9763 33.2353 33.4043 33.6019 33.8847 34.2978 34.7912 34.9047 35.3742 36.3433 36.6041 37.1028 37.2723 37.3374 38.6584 39.7756 40.4995 41.0162 41.5896 45.0034 45.7383 45.9379 46.6819 47.0638 47.3750 47.5027 47.6109 47.7560 47.8267 47.8802 47.9661 48.2141 48.3468 48.4932 48.5664 48.8073 48.8681 48.9447 49.4801 49.5491 50.4073 51.2279 51.6218 52.5775 53.1293 53.6011 53.8777 55.2408 57.1313 59.5574 64.9324 65.1645 65.6789 67.1959 67.5106 68.5951 68.6883 69.0164 70.0804 72.2133 72.4651 72.9130 73.7882 74.0681 74.2738 79.5964 82.1717 88.4723 88.9244 89.3335 270.1580 686.9112 688.7069 689.9476 692.7767 694.6076 698.2833 890.6068 891.5781 899.7432 -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 0.736364 -0.377760 -0.399190 -0.377058 -0.800819 0.494049 0.508340 0.460492 0.440974 0.440945 -0.896866 0.460910 -0.879006 0.439468 0.465995 0.468827 -0.841707 0.437366 -0.841124 0.432242 -0.838295 0.465852 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 4.2636 9.3778 9.3992 9.3771 8.8008 0.5060 0.4917 0.5395 0.5590 0.5591 8.8969 0.5391 8.8790 0.5605 0.5340 0.5312 8.8417 0.5626 8.8411 0.5678 8.8383 0.5341 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 0.7364 -0.3778 -0.3992 -0.3771 -0.8008 0.4940 0.5083 0.4605 0.4410 0.4409 -0.8969 0.4609 -0.8790 0.4395 0.4660 0.4688 -0.8417 0.4374 -0.8411 0.4322 -0.8383 0.4659 3.6110 1.0365 1.0074 1.0393 1.8340 0.7797 0.7586 0.7936 0.8008 0.7883 1.6851 0.8098 1.6851 0.7896 0.8083 0.8036 1.6960 0.8091 1.6992 0.7942 1.7175 0.7891 3.6110 1.0365 1.0074 1.0393 1.8340 0.7797 0.7586 0.7936 0.8008 0.7883 1.6851 0.8098 1.6851 0.7896 0.8083 0.8036 1.6960 0.8091 1.6992 0.7942 1.7175 0.7891 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9376 0.9322 0.9350 0.7164 0.5961 0.4620 0.1779 0.2913 0.7252 0.7678 0.7867 0.6729 0.6542 0.1357 0.7871 0.6370 0.1520 0.1646 0.7617 0.7952 0.7234 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 -0.008698340 -781.620996296103 -8.94623 8.84964 -0.09659 -7.46606 6.56841 -0.89765 -5.69782 5.65798 -0.03985 0.90371 2.29704 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:.8278,.5616,.4575;1.9052,.0956,1.194;-.3272,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7184;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1548,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; 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 687.1186942212 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 2.028e-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 0.025 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:.8278,.5616,.4575;1.9052,.0956,1.194;-.3272,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7184;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1548,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; -781.69132104 687.11869422 -1468.81001526 -2452.72278988 983.91277462 -1558.67010885 776.97878781 2.00606520 45.999974172726 45.999974172726 91.999948345452 -49.223185604031 -4.184570994810 -53.407756598841 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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