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:1.3246,.2346,.3549;2.0292,1.2017,-.3404;2.1088,-.5539,1.1483;.3179,.8727,1.121;.6573,-.6643,-.6716;.3418,-1.5676,-.2952;-.0777,-.2185,-1.2304;.8858,2.6062,-1.2991;-2.8493,1.2339,1.2966;-3.2663,-2.4999,.6775;-1.1887,.5789,-1.8987;-1.8692,.6872,-1.2212;-.1504,-2.8088,.3724;-1.0512,-2.6466,.7474;-.7893,1.47,-2.0192;.4312,-3.003,1.1132;-2.3503,.5684,.8177;-1.4121,.7259,1.0316;.1974,2.9064,-1.9065;.6537,3.124,-2.7216;-2.5775,-2.1565,1.2503;-2.6115,-1.1855,1.1605; 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 682.2782974450 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 1.950e-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:1.3246,.2346,.3549;2.0292,1.2017,-.3404;2.1088,-.5539,1.1483;.3179,.8727,1.121;.6573,-.6643,-.6716;.3418,-1.5676,-.2952;-.0777,-.2185,-1.2304;.8858,2.6062,-1.2991;-2.8493,1.2339,1.2966;-3.2663,-2.4999,.6775;-1.1887,.5789,-1.8987;-1.8692,.6872,-1.2212;-.1504,-2.8088,.3724;-1.0512,-2.6466,.7474;-.7893,1.47,-2.0192;.4312,-3.003,1.1132;-2.3503,.5684,.8177;-1.4121,.7259,1.0316;.1974,2.9064,-1.9065;.6537,3.124,-2.7216;-2.5775,-2.1565,1.2503;-2.6115,-1.1855,1.1605; -781.69243273 682.27829745 -1463.97073018 -2443.28761433 979.31688415 -1558.69416137 777.00172864 2.00603693 46.000009628174 46.000009628174 92.000019256348 -49.230680784183 -4.186569640866 -53.417250425049 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 -681.8361 -681.5758 -681.3081 -531.3917 -531.2739 -530.9083 -530.8181 -530.8146 -530.6964 -192.2349 -35.6358 -34.3848 -34.2602 -31.6437 -31.3690 -31.0466 -30.9082 -30.5533 -30.3846 -17.7561 -17.6379 -17.3212 -16.8400 -16.8040 -16.7355 -16.5315 -15.8874 -15.2593 -14.9248 -13.7555 -13.6462 -13.2796 -12.8623 -12.7861 -12.5373 -12.4243 -12.2723 -11.9009 -11.7461 -11.4583 -11.3702 -11.1537 -10.6827 -10.6634 -10.5288 -10.4258 2.2967 3.1567 3.4861 4.0877 5.0370 5.6716 6.2001 6.7865 7.3113 7.6310 8.2613 8.4351 8.6994 9.0370 9.7897 10.6945 11.5691 12.8743 14.4044 15.0946 21.2174 22.3141 22.7449 23.2573 23.2934 23.9325 24.3127 24.6682 24.9074 25.3176 25.6610 26.0077 26.2529 26.4700 26.9439 27.8296 28.0363 28.9207 29.4995 29.8678 30.0477 30.4231 31.0210 31.1556 31.3307 31.7597 32.4428 32.8257 33.0410 33.3391 33.5422 33.9193 34.0430 34.2683 34.6928 35.2665 35.3572 35.7650 36.4432 36.8088 37.0734 37.6814 38.1135 39.9739 40.6293 41.4347 41.6781 45.1463 45.8208 46.0513 46.9554 47.3022 47.4271 47.6426 47.7325 47.7809 47.7964 47.9020 47.9778 48.2040 48.2725 48.4423 48.6763 48.8145 49.0015 49.0997 49.4276 49.6080 51.1734 51.8242 52.2038 52.5724 53.1497 53.5790 54.0029 55.0204 56.5980 59.6298 65.7228 66.7743 67.3345 67.6587 67.8306 68.5100 68.8995 69.6013 69.7225 72.8884 73.0496 73.9209 74.2713 75.0487 76.3154 79.5628 82.3483 88.1565 89.0686 89.9580 270.3496 688.1990 688.2450 691.3281 693.8339 694.7956 698.2403 890.3459 891.7582 899.6550 -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 0.745989 -0.377482 -0.353686 -0.410236 -0.809917 0.518640 0.502907 0.463719 0.440757 0.428689 -0.879973 0.442074 -0.871096 0.467641 0.461222 0.445239 -0.874285 0.475567 -0.845757 0.433085 -0.860345 0.457248 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 4.2540 9.3775 9.3537 9.4102 8.8099 0.4814 0.4971 0.5363 0.5592 0.5713 8.8800 0.5579 8.8711 0.5324 0.5388 0.5548 8.8743 0.5244 8.8458 0.5669 8.8603 0.5428 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 0.7460 -0.3775 -0.3537 -0.4102 -0.8099 0.5186 0.5029 0.4637 0.4408 0.4287 -0.8800 0.4421 -0.8711 0.4676 0.4612 0.4452 -0.8743 0.4756 -0.8458 0.4331 -0.8603 0.4572 3.5915 1.0372 1.0600 1.0003 1.8237 0.7530 0.7726 0.7907 0.7888 0.7968 1.6895 0.8126 1.6908 0.8060 0.8110 0.7861 1.6865 0.7898 1.6929 0.7939 1.6767 0.8097 3.5915 1.0372 1.0600 1.0003 1.8237 0.7530 0.7726 0.7907 0.7888 0.7968 1.6895 0.8126 1.6908 0.8060 0.8110 0.7861 1.6865 0.7898 1.6929 0.7939 1.6767 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9364 1.0211 0.8454 0.7129 0.1115 0.5219 0.5313 0.2243 0.2341 0.7217 0.7875 0.7972 0.7378 0.6615 0.6364 0.7802 0.1675 0.1489 0.6685 0.1250 0.7946 0.6838 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008482132 -781.621759073174 -16.13620 14.24387 -1.89233 -3.02327 3.36926 0.34600 -4.90212 4.68407 -0.21804 1.93602 4.92097 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:1.3242,.2345,.3533;2.027,1.2051,-.3409;2.1101,-.5514,1.1475;.3151,.8702,1.1191;.6585,-.6655,-.6727;.3449,-1.5691,-.2947;-.0794,-.2216,-1.2291;.8891,2.6093,-1.2973;-2.8504,1.2325,1.2982;-3.2658,-2.4993,.6803;-1.1875,.58,-1.9005;-1.8701,.6868,-1.2246;-.1525,-2.8102,.3711;-1.0513,-2.6442,.7489;-.7906,1.4721,-2.0188;.4308,-3.0015,1.1104;-2.3526,.5693,.8156;-1.4146,.7214,1.0327;.2001,2.9071,-1.9051;.6563,3.1209,-2.7213;-2.577,-2.156,1.2527;-2.6102,-1.1849,1.1625; 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 682.2235953699 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 1.953e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3242,.2345,.3533;2.027,1.2051,-.3409;2.1101,-.5514,1.1475;.3151,.8702,1.1191;.6585,-.6655,-.6727;.3449,-1.5691,-.2947;-.0794,-.2216,-1.2291;.8891,2.6093,-1.2973;-2.8504,1.2325,1.2982;-3.2658,-2.4993,.6803;-1.1875,.58,-1.9005;-1.8701,.6868,-1.2246;-.1525,-2.8102,.3711;-1.0513,-2.6442,.7489;-.7906,1.4721,-2.0188;.4308,-3.0015,1.1104;-2.3526,.5693,.8156;-1.4146,.7214,1.0327;.2001,2.9071,-1.9051;.6563,3.1209,-2.7213;-2.577,-2.156,1.2527;-2.6102,-1.1849,1.1625; -781.69245627 682.22359537 -1463.91605164 -2443.17056311 979.25451147 -1558.69393464 777.00147837 2.00603728 46.000009386466 46.000009386466 92.000018772933 -49.230654123530 -4.186534587096 -53.417188710626 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 -681.8360 -681.5773 -681.3166 -531.3896 -531.2859 -530.8972 -530.8223 -530.8185 -530.6959 -192.2432 -35.6349 -34.3818 -34.2651 -31.6516 -31.3730 -31.0448 -30.9098 -30.5571 -30.3892 -17.7609 -17.6416 -17.3259 -16.8455 -16.7936 -16.7397 -16.5279 -15.8889 -15.2595 -14.9262 -13.7554 -13.6483 -13.2781 -12.8655 -12.7885 -12.5407 -12.4260 -12.2762 -11.9055 -11.7492 -11.4613 -11.3761 -11.1539 -10.6795 -10.6663 -10.5364 -10.4248 2.2971 3.1642 3.4871 4.0871 5.0370 5.6799 6.1999 6.7776 7.3076 7.6281 8.2548 8.4337 8.7004 9.0371 9.7711 10.6842 11.5648 12.8559 14.3883 15.0812 21.2164 22.3196 22.7425 23.2546 23.2939 23.9422 24.3128 24.6671 24.9100 25.3152 25.6553 26.0134 26.2620 26.4770 26.9445 27.8357 28.0312 28.9263 29.5007 29.8604 30.0370 30.4227 31.0326 31.1391 31.3232 31.7785 32.4454 32.8275 33.0279 33.3424 33.5471 33.9164 34.0318 34.2607 34.6853 35.2576 35.3590 35.7625 36.4445 36.8034 37.0825 37.6784 38.1218 39.9746 40.6202 41.4328 41.6534 45.1385 45.8028 46.0486 46.9487 47.3045 47.4240 47.6420 47.7318 47.7803 47.7903 47.9031 47.9707 48.1958 48.2736 48.4310 48.6695 48.8080 48.9937 49.0826 49.4256 49.6021 51.1649 51.8178 52.2002 52.5604 53.1488 53.5699 53.9990 55.0178 56.5908 59.6336 65.7415 66.7379 67.3309 67.6578 67.8322 68.5242 68.9045 69.5846 69.7186 72.9054 73.0666 73.8976 74.2725 75.0320 76.3061 79.5243 82.3393 88.1260 89.0560 89.9370 270.3321 688.2057 688.2439 691.3277 693.8230 694.8017 698.2312 890.3323 891.7426 899.6299 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 0.746433 -0.378045 -0.353590 -0.410552 -0.809421 0.518496 0.503003 0.463753 0.440811 0.428879 -0.879853 0.442119 -0.870936 0.467543 0.461283 0.445151 -0.874274 0.475454 -0.845796 0.432858 -0.860330 0.457015 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 4.2536 9.3780 9.3536 9.4106 8.8094 0.4815 0.4970 0.5362 0.5592 0.5711 8.8799 0.5579 8.8709 0.5325 0.5387 0.5548 8.8743 0.5245 8.8458 0.5671 8.8603 0.5430 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 0.7464 -0.3780 -0.3536 -0.4106 -0.8094 0.5185 0.5030 0.4638 0.4408 0.4289 -0.8799 0.4421 -0.8709 0.4675 0.4613 0.4452 -0.8743 0.4755 -0.8458 0.4329 -0.8603 0.4570 3.5909 1.0367 1.0602 0.9998 1.8245 0.7532 0.7725 0.7907 0.7888 0.7967 1.6897 0.8124 1.6911 0.8062 0.8109 0.7861 1.6865 0.7899 1.6927 0.7940 1.6768 0.8100 3.5909 1.0367 1.0602 0.9998 1.8245 0.7532 0.7725 0.7907 0.7888 0.7967 1.6897 0.8124 1.6911 0.8062 0.8109 0.7861 1.6865 0.7899 1.6927 0.7940 1.6768 0.8100 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9355 1.0212 0.8449 0.7135 0.1116 0.5217 0.5316 0.2246 0.2338 0.7215 0.7875 0.7971 0.7381 0.6617 0.6363 0.7802 0.1678 0.1486 0.6686 0.1253 0.7948 0.6837 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008481123 -781.621775924897 -16.12731 14.23791 -1.88940 -3.03270 3.37036 0.33766 -4.88630 4.67644 -0.20986 1.93078 4.90764 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:1.323,.2335,.3513;2.0264,1.2084,-.3387;2.1085,-.5516,1.1466;.3099,.8663,1.1155;.661,-.6659,-.6767;.3442,-1.5685,-.2982;-.0764,-.2207,-1.2324;.8912,2.6115,-1.294;-2.855,1.2299,1.3001;-3.2635,-2.5013,.6892;-1.1875,.5807,-1.9024;-1.8707,.6891,-1.227;-.153,-2.8107,.3694;-1.0521,-2.6448,.747;-.7892,1.4721,-2.0187;.4303,-2.998,1.109;-2.3571,.5675,.8171;-1.4188,.7232,1.0291;.2039,2.9096,-1.9034;.6625,3.1152,-2.7204;-2.5739,-2.1555,1.2585;-2.6095,-1.1845,1.1665; 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 682.1436908316 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 1.954e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.323,.2335,.3513;2.0264,1.2084,-.3387;2.1085,-.5516,1.1466;.3099,.8663,1.1155;.661,-.6659,-.6767;.3442,-1.5685,-.2982;-.0764,-.2207,-1.2324;.8912,2.6115,-1.294;-2.855,1.2299,1.3001;-3.2635,-2.5013,.6892;-1.1875,.5807,-1.9024;-1.8707,.6891,-1.227;-.153,-2.8107,.3694;-1.0521,-2.6448,.747;-.7892,1.4721,-2.0187;.4303,-2.998,1.109;-2.3571,.5675,.8171;-1.4188,.7232,1.0291;.2039,2.9096,-1.9034;.6625,3.1152,-2.7204;-2.5739,-2.1555,1.2585;-2.6095,-1.1845,1.1665; -781.69246021 682.14369083 -1463.83615104 -2442.99788697 979.16173593 -1558.69277925 777.00031905 2.00603879 46.000007057273 46.000007057273 92.000014114547 -49.230443973091 -4.186456666491 -53.416900639581 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 -681.8394 -681.5823 -681.3264 -531.3863 -531.3043 -530.8950 -530.8200 -530.8166 -530.7081 -192.2553 -35.6352 -34.3809 -34.2714 -31.6639 -31.3772 -31.0453 -30.9110 -30.5601 -30.3990 -17.7693 -17.6499 -17.3322 -16.8432 -16.7861 -16.7421 -16.5294 -15.8923 -15.2616 -14.9283 -13.7548 -13.6519 -13.2807 -12.8700 -12.7946 -12.5424 -12.4335 -12.2797 -11.9093 -11.7565 -11.4679 -11.3851 -11.1553 -10.6811 -10.6675 -10.5383 -10.4334 2.2980 3.1650 3.4899 4.0911 5.0251 5.6798 6.2063 6.7650 7.3108 7.6245 8.2391 8.4328 8.6930 9.0418 9.7530 10.6714 11.5578 12.8274 14.3737 15.0628 21.2183 22.3169 22.7449 23.2533 23.2956 23.9409 24.2991 24.6662 24.9182 25.3145 25.6477 26.0124 26.2655 26.4807 26.9485 27.8451 28.0261 28.9213 29.4974 29.8533 30.0485 30.4289 31.0195 31.1262 31.3141 31.7910 32.4238 32.8275 33.0255 33.3411 33.5489 33.9096 34.0344 34.2591 34.6930 35.2577 35.3555 35.7571 36.4448 36.7965 37.0800 37.6699 38.1182 39.9664 40.6199 41.4318 41.6413 45.1273 45.7817 46.0393 46.9479 47.3067 47.4228 47.6392 47.7256 47.7784 47.7835 47.8943 47.9660 48.1954 48.2686 48.4196 48.6556 48.8055 48.9733 49.0490 49.4161 49.5890 51.1529 51.8017 52.2003 52.5540 53.1557 53.5629 53.9958 55.0164 56.5846 59.6386 65.7489 66.6992 67.3443 67.6664 67.8064 68.5144 68.9342 69.5633 69.6982 72.9131 73.0817 73.8768 74.2700 75.0834 76.2709 79.4619 82.3364 88.0814 89.0387 89.9095 270.3090 688.2061 688.2497 691.3308 693.8243 694.7960 698.2087 890.3101 891.7294 899.6021 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 0.747012 -0.378987 -0.353279 -0.410995 -0.808529 0.518390 0.503062 0.463667 0.440807 0.428801 -0.879365 0.441972 -0.870946 0.467488 0.460993 0.445178 -0.874380 0.475405 -0.845717 0.432671 -0.860442 0.457195 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 4.2530 9.3790 9.3533 9.4110 8.8085 0.4816 0.4969 0.5363 0.5592 0.5712 8.8794 0.5580 8.8709 0.5325 0.5390 0.5548 8.8744 0.5246 8.8457 0.5673 8.8604 0.5428 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 0.7470 -0.3790 -0.3533 -0.4110 -0.8085 0.5184 0.5031 0.4637 0.4408 0.4288 -0.8794 0.4420 -0.8709 0.4675 0.4610 0.4452 -0.8744 0.4754 -0.8457 0.4327 -0.8604 0.4572 3.5902 1.0356 1.0607 0.9991 1.8259 0.7533 0.7725 0.7909 0.7888 0.7967 1.6901 0.8124 1.6913 0.8063 0.8112 0.7861 1.6862 0.7900 1.6928 0.7941 1.6768 0.8099 3.5902 1.0356 1.0607 0.9991 1.8259 0.7533 0.7725 0.7909 0.7888 0.7967 1.6901 0.8124 1.6913 0.8063 0.8112 0.7861 1.6862 0.7900 1.6928 0.7941 1.6768 0.8099 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9340 1.0217 0.8440 0.7145 0.1117 0.5217 0.5320 0.2248 0.2333 0.7214 0.7875 0.7971 0.7386 0.6622 0.6361 0.7802 0.1681 0.1484 0.6685 0.1257 0.7950 0.6833 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008479475 -781.621788324588 -16.11215 14.22472 -1.88743 -3.03035 3.36301 0.33266 -4.87832 4.66662 -0.21171 1.92818 4.90105 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:1.3204,.2333,.3497;2.0236,1.2102,-.3383;2.1061,-.5515,1.1447;.3046,.8643,1.1125;.6628,-.6659,-.6808;.3443,-1.568,-.3026;-.0744,-.2205,-1.2359;.8922,2.6117,-1.2898;-2.8593,1.227,1.3016;-3.263,-2.5033,.6988;-1.1866,.5822,-1.9042;-1.8712,.6894,-1.2303;-.1534,-2.8088,.3677;-1.0509,-2.6415,.7488;-.788,1.4738,-2.0174;.432,-2.9976,1.1059;-2.3612,.5667,.8157;-1.4228,.7208,1.0289;.2083,2.9111,-1.9027;.6713,3.1108,-2.7188;-2.5712,-2.1547,1.264;-2.6093,-1.1839,1.1699; 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 682.2289504646 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 1.955e-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 0.018 sec Total time needed 0.028 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:1.3204,.2333,.3497;2.0236,1.2102,-.3383;2.1061,-.5515,1.1447;.3046,.8643,1.1125;.6628,-.6659,-.6808;.3443,-1.568,-.3026;-.0744,-.2205,-1.2359;.8922,2.6117,-1.2898;-2.8593,1.227,1.3016;-3.263,-2.5033,.6988;-1.1866,.5822,-1.9042;-1.8712,.6894,-1.2303;-.1534,-2.8088,.3677;-1.0509,-2.6415,.7488;-.788,1.4738,-2.0174;.432,-2.9976,1.1059;-2.3612,.5667,.8157;-1.4228,.7208,1.0289;.2083,2.9111,-1.9027;.6713,3.1108,-2.7188;-2.5712,-2.1547,1.264;-2.6093,-1.1839,1.1699; -781.69252258 682.22895046 -1463.92147305 -2443.16440389 979.24293085 -1558.69169563 776.99917305 2.00604035 46.000004146077 46.000004146077 92.000008292153 -49.230206261768 -4.186455635577 -53.416661897345 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 -681.8455 -681.5849 -681.3326 -531.3883 -531.3110 -530.8872 -530.8226 -530.8183 -530.7079 -192.2610 -35.6392 -34.3854 -34.2775 -31.6702 -31.3765 -31.0405 -30.9072 -30.5580 -30.3997 -17.7745 -17.6540 -17.3343 -16.8408 -16.7787 -16.7379 -16.5259 -15.8960 -15.2650 -14.9324 -13.7530 -13.6549 -13.2792 -12.8743 -12.7975 -12.5444 -12.4353 -12.2830 -11.9121 -11.7602 -11.4737 -11.3919 -11.1544 -10.6782 -10.6644 -10.5403 -10.4328 2.2978 3.1699 3.4881 4.0883 5.0230 5.6843 6.2068 6.7644 7.3118 7.6227 8.2370 8.4329 8.6901 9.0439 9.7517 10.6644 11.5528 12.8185 14.3687 15.0557 21.2239 22.3175 22.7440 23.2482 23.2944 23.9411 24.2968 24.6591 24.9198 25.3095 25.6467 26.0101 26.2679 26.4801 26.9497 27.8475 28.0258 28.9214 29.5007 29.8508 30.0433 30.4313 31.0222 31.1195 31.3078 31.8121 32.4166 32.8255 33.0207 33.3428 33.5465 33.9075 34.0357 34.2646 34.6965 35.2574 35.3529 35.7518 36.4454 36.7928 37.0793 37.6632 38.1156 39.9642 40.6199 41.4277 41.6401 45.1207 45.7669 46.0272 46.9446 47.3116 47.4233 47.6420 47.7282 47.7803 47.7837 47.8951 47.9639 48.1957 48.2749 48.4130 48.6531 48.8047 48.9608 49.0484 49.4196 49.5890 51.1510 51.8044 52.2037 52.5563 53.1569 53.5586 54.0078 55.0123 56.5834 59.6390 65.7654 66.6965 67.3471 67.6691 67.8120 68.5071 68.9297 69.5609 69.6917 72.9246 73.0853 73.8625 74.2612 75.0863 76.2629 79.4457 82.3421 88.0544 89.0399 89.9042 270.3050 688.2178 688.2422 691.3381 693.8281 694.7974 698.2016 890.3013 891.7260 899.5950 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 0.746844 -0.379210 -0.353007 -0.411173 -0.807917 0.518401 0.503125 0.463678 0.440785 0.428839 -0.879274 0.442037 -0.871081 0.467551 0.460901 0.445142 -0.874369 0.475389 -0.845803 0.432546 -0.860542 0.457139 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 4.2532 9.3792 9.3530 9.4112 8.8079 0.4816 0.4969 0.5363 0.5592 0.5712 8.8793 0.5580 8.8711 0.5324 0.5391 0.5549 8.8744 0.5246 8.8458 0.5675 8.8605 0.5429 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 0.7468 -0.3792 -0.3530 -0.4112 -0.8079 0.5184 0.5031 0.4637 0.4408 0.4288 -0.8793 0.4420 -0.8711 0.4676 0.4609 0.4451 -0.8744 0.4754 -0.8458 0.4325 -0.8605 0.4571 3.5903 1.0354 1.0610 0.9989 1.8268 0.7533 0.7725 0.7910 0.7888 0.7967 1.6902 0.8123 1.6911 0.8062 0.8113 0.7861 1.6861 0.7899 1.6927 0.7942 1.6767 0.8100 3.5903 1.0354 1.0610 0.9989 1.8268 0.7533 0.7725 0.7910 0.7888 0.7967 1.6902 0.8123 1.6911 0.8062 0.8113 0.7861 1.6861 0.7899 1.6927 0.7942 1.6767 0.8100 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9332 1.0220 0.8437 0.7150 0.1118 0.5219 0.5324 0.2247 0.2330 0.7211 0.7875 0.7971 0.7389 0.6623 0.6358 0.7802 0.1683 0.1484 0.6684 0.1261 0.7951 0.6829 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008480853 -781.621797546887 -16.08678 14.20280 -1.88397 -3.03734 3.35783 0.32048 -4.85838 4.65770 -0.20067 1.92154 4.88418 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:1.3164,.2335,.3474;2.0189,1.2129,-.3375;2.1021,-.5503,1.1429;.2975,.8618,1.1082;.6639,-.6657,-.6862;.3453,-1.5676,-.308;-.0743,-.2209,-1.2398;.8944,2.6108,-1.2834;-2.8659,1.2233,1.3025;-3.262,-2.5085,.7159;-1.1847,.5862,-1.9074;-1.871,.6917,-1.2352;-.1536,-2.806,.3643;-1.05,-2.6388,.7487;-.7858,1.4779,-2.0186;.4339,-2.9969,1.1008;-2.3671,.5635,.8161;-1.4282,.7211,1.0258;.2154,2.9121,-1.9012;.6842,3.1043,-2.7159;-2.5665,-2.1546,1.2737;-2.6086,-1.1843,1.1744; 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 682.3936236438 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 1.953e-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 0.022 sec Total time needed 0.032 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:1.3164,.2335,.3474;2.0189,1.2129,-.3375;2.1021,-.5503,1.1429;.2975,.8618,1.1082;.6639,-.6657,-.6862;.3453,-1.5676,-.308;-.0743,-.2209,-1.2398;.8944,2.6108,-1.2834;-2.8659,1.2233,1.3025;-3.262,-2.5085,.7159;-1.1847,.5862,-1.9074;-1.871,.6917,-1.2352;-.1536,-2.806,.3643;-1.05,-2.6388,.7487;-.7858,1.4779,-2.0186;.4339,-2.9969,1.1008;-2.3671,.5635,.8161;-1.4282,.7211,1.0258;.2154,2.9121,-1.9012;.6842,3.1043,-2.7159;-2.5665,-2.1546,1.2737;-2.6086,-1.1843,1.1744; -781.69261531 682.39362364 -1464.08623895 -2443.48867646 979.40243751 -1558.69087077 776.99825547 2.00604166 46.000002979949 46.000002979949 92.000005959897 -49.230080314120 -4.186510645670 -53.416590959790 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 -681.8531 -681.5952 -681.3393 -531.3800 -531.3165 -530.8774 -530.8188 -530.8114 -530.7109 -192.2657 -35.6489 -34.3946 -34.2866 -31.6752 -31.3702 -31.0344 -30.9002 -30.5529 -30.3985 -17.7795 -17.6583 -17.3317 -16.8350 -16.7717 -16.7313 -16.5275 -15.9007 -15.2724 -14.9404 -13.7478 -13.6582 -13.2797 -12.8789 -12.8024 -12.5462 -12.4343 -12.2857 -11.9155 -11.7642 -11.4805 -11.3986 -11.1496 -10.6744 -10.6587 -10.5386 -10.4322 2.3000 3.1773 3.4882 4.0873 5.0167 5.6918 6.2147 6.7632 7.3197 7.6254 8.2340 8.4338 8.6914 9.0515 9.7520 10.6627 11.5483 12.8128 14.3671 15.0538 21.2293 22.3154 22.7467 23.2421 23.2953 23.9446 24.2919 24.6543 24.9131 25.3056 25.6470 26.0053 26.2689 26.4763 26.9521 27.8507 28.0189 28.9143 29.4996 29.8458 30.0505 30.4466 31.0195 31.1132 31.3056 31.8443 32.3943 32.8202 33.0286 33.3430 33.5467 33.9054 34.0409 34.2679 34.7033 35.2505 35.3502 35.7492 36.4498 36.7928 37.0816 37.6584 38.1187 39.9680 40.6180 41.4273 41.6325 45.1130 45.7572 46.0285 46.9498 47.3204 47.4245 47.6506 47.7300 47.7831 47.7857 47.8991 47.9659 48.2000 48.2809 48.4084 48.6597 48.8085 48.9627 49.0576 49.4255 49.5928 51.1440 51.8002 52.2076 52.5611 53.1627 53.5547 54.0238 55.0116 56.5829 59.6356 65.7961 66.6983 67.3672 67.6859 67.8164 68.5022 68.9426 69.5517 69.6853 72.9439 73.0939 73.8543 74.2656 75.1199 76.2671 79.4427 82.3534 88.0378 89.0487 89.9099 270.3106 688.2400 688.2475 691.3543 693.8357 694.8047 698.2013 890.3050 891.7240 899.5926 -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 0.746429 -0.379066 -0.352744 -0.411108 -0.807592 0.518569 0.503184 0.463867 0.440631 0.428663 -0.879140 0.441861 -0.871248 0.467586 0.460926 0.445107 -0.874259 0.475302 -0.846052 0.432392 -0.860573 0.457263 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 4.2536 9.3791 9.3527 9.4111 8.8076 0.4814 0.4968 0.5361 0.5594 0.5713 8.8791 0.5581 8.8712 0.5324 0.5391 0.5549 8.8743 0.5247 8.8461 0.5676 8.8606 0.5427 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 0.7464 -0.3791 -0.3527 -0.4111 -0.8076 0.5186 0.5032 0.4639 0.4406 0.4287 -0.8791 0.4419 -0.8712 0.4676 0.4609 0.4451 -0.8743 0.4753 -0.8461 0.4324 -0.8606 0.4573 3.5908 1.0357 1.0613 0.9990 1.8274 0.7531 0.7724 0.7911 0.7889 0.7969 1.6900 0.8123 1.6909 0.8062 0.8113 0.7862 1.6859 0.7900 1.6926 0.7943 1.6767 0.8099 3.5908 1.0357 1.0613 0.9990 1.8274 0.7531 0.7724 0.7911 0.7889 0.7969 1.6900 0.8123 1.6909 0.8062 0.8113 0.7862 1.6859 0.7900 1.6926 0.7943 1.6767 0.8099 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9327 1.0223 0.8435 0.7152 0.1118 0.5219 0.5330 0.2246 0.2324 0.7203 0.7876 0.7972 0.7395 0.6622 0.6354 0.7803 0.1688 0.1486 0.6684 0.1267 0.7953 0.6823 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008482435 -781.621807804150 -16.05008 14.17066 -1.87942 -3.04932 3.35626 0.30695 -4.83889 4.64468 -0.19422 1.91420 4.86550 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:1.3123,.2346,.3457;2.0163,1.2154,-.3348;2.0956,-.5495,1.1432;.2904,.8612,1.1033;.6635,-.6642,-.6912;.3432,-1.5658,-.3132;-.0735,-.2183,-1.2454;.8958,2.608,-1.277;-2.8716,1.2183,1.3026;-3.2615,-2.5142,.7372;-1.1838,.5912,-1.9113;-1.8722,.6952,-1.2413;-.1539,-2.8036,.3595;-1.0482,-2.6362,.749;-.7826,1.4824,-2.02;.4368,-2.9967,1.0927;-2.3729,.5606,.8133;-1.4341,.7177,1.0237;.2231,2.9125,-1.9003;.699,3.0965,-2.7128;-2.5606,-2.1546,1.2846;-2.6068,-1.1849,1.18; 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 682.5612043554 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 1.951e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3123,.2346,.3457;2.0163,1.2154,-.3348;2.0956,-.5495,1.1432;.2904,.8612,1.1033;.6635,-.6642,-.6912;.3432,-1.5658,-.3132;-.0735,-.2183,-1.2454;.8958,2.608,-1.277;-2.8716,1.2183,1.3026;-3.2615,-2.5142,.7372;-1.1838,.5912,-1.9113;-1.8722,.6952,-1.2413;-.1539,-2.8036,.3595;-1.0482,-2.6362,.749;-.7826,1.4824,-2.02;.4368,-2.9967,1.0927;-2.3729,.5606,.8133;-1.4341,.7177,1.0237;.2231,2.9125,-1.9003;.699,3.0965,-2.7128;-2.5606,-2.1546,1.2846;-2.6068,-1.1849,1.18; -781.69270168 682.56120436 -1464.25390604 -2443.81920836 979.56530232 -1558.69241316 776.99971148 2.00603989 45.999999854924 45.999999854924 91.999999709848 -49.230186247178 -4.186588102023 -53.416774349201 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 -681.8586 -681.6064 -681.3439 -531.3807 -531.3154 -530.8723 -530.8214 -530.8129 -530.7074 -192.2704 -35.6589 -34.4041 -34.2942 -31.6748 -31.3701 -31.0316 -30.8973 -30.5506 -30.3959 -17.7826 -17.6593 -17.3306 -16.8365 -16.7680 -16.7284 -16.5275 -15.9048 -15.2801 -14.9480 -13.7449 -13.6622 -13.2801 -12.8851 -12.8071 -12.5502 -12.4345 -12.2892 -11.9203 -11.7667 -11.4858 -11.4020 -11.1479 -10.6728 -10.6554 -10.5414 -10.4286 2.3023 3.1830 3.4894 4.0873 5.0148 5.6979 6.2189 6.7629 7.3240 7.6253 8.2355 8.4336 8.6974 9.0543 9.7563 10.6624 11.5434 12.8123 14.3691 15.0535 21.2261 22.3188 22.7477 23.2373 23.2945 23.9476 24.2904 24.6465 24.9042 25.3066 25.6496 26.0022 26.2676 26.4693 26.9545 27.8561 28.0173 28.9101 29.5047 29.8431 30.0471 30.4510 31.0228 31.1123 31.3011 31.8680 32.3850 32.8166 33.0273 33.3386 33.5435 33.9037 34.0471 34.2645 34.7084 35.2503 35.3501 35.7460 36.4544 36.7926 37.0835 37.6554 38.1239 39.9681 40.6216 41.4244 41.6262 45.1082 45.7551 46.0364 46.9472 47.3228 47.4252 47.6555 47.7290 47.7844 47.7877 47.9007 47.9638 48.2004 48.2863 48.4081 48.6667 48.8120 48.9697 49.0588 49.4299 49.5978 51.1405 51.7968 52.2093 52.5620 53.1574 53.5473 54.0323 55.0174 56.5903 59.6265 65.8251 66.6993 67.3787 67.6973 67.8256 68.5049 68.9464 69.5484 69.6854 72.9629 73.0990 73.8570 74.2688 75.1350 76.2682 79.4327 82.3593 88.0380 89.0522 89.9147 270.3109 688.2421 688.2637 691.3705 693.8475 694.8104 698.2063 890.3132 891.7266 899.5964 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 0.746111 -0.378813 -0.352620 -0.410945 -0.807640 0.518616 0.503175 0.464081 0.440540 0.428705 -0.879130 0.441932 -0.871403 0.467721 0.460900 0.445170 -0.874176 0.475251 -0.846278 0.432324 -0.860763 0.457240 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 4.2539 9.3788 9.3526 9.4109 8.8076 0.4814 0.4968 0.5359 0.5595 0.5713 8.8791 0.5581 8.8714 0.5323 0.5391 0.5548 8.8742 0.5247 8.8463 0.5677 8.8608 0.5428 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 0.7461 -0.3788 -0.3526 -0.4109 -0.8076 0.5186 0.5032 0.4641 0.4405 0.4287 -0.8791 0.4419 -0.8714 0.4677 0.4609 0.4452 -0.8742 0.4753 -0.8463 0.4323 -0.8608 0.4572 3.5912 1.0363 1.0615 0.9991 1.8275 0.7529 0.7724 0.7911 0.7890 0.7969 1.6899 0.8121 1.6908 0.8061 0.8114 0.7862 1.6859 0.7900 1.6926 0.7944 1.6765 0.8100 3.5912 1.0363 1.0615 0.9991 1.8275 0.7529 0.7724 0.7911 0.7890 0.7969 1.6899 0.8121 1.6908 0.8061 0.8114 0.7862 1.6859 0.7900 1.6926 0.7944 1.6765 0.8100 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9323 1.0225 0.8436 0.7152 0.1118 0.5217 0.5333 0.2247 0.2322 0.7194 0.7877 0.7972 0.7399 0.6618 0.6350 0.7802 0.1690 0.1489 0.6684 0.1273 0.7954 0.6818 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008485244 -781.621814167815 -16.01071 14.13556 -1.87516 -3.06889 3.35884 0.28995 -4.82267 4.63969 -0.18298 1.90624 4.84528 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:1.3107,.2358,.3466;2.016,1.2158,-.3336;2.0933,-.5496,1.1437;.2894,.8631,1.1042;.6609,-.6623,-.6907;.3413,-1.5648,-.3134;-.0755,-.2159,-1.2455;.8972,2.607,-1.276;-2.8728,1.2164,1.3011;-3.2614,-2.5173,.7462;-1.1837,.5938,-1.9138;-1.8734,.6966,-1.245;-.1543,-2.8039,.3568;-1.0474,-2.6367,.749;-.7819,1.4851,-2.0202;.4383,-2.9981,1.0879;-2.3739,.559,.8118;-1.4353,.7173,1.0217;.2263,2.9113,-1.9011;.7042,3.0946,-2.7123;-2.5581,-2.1555,1.2886;-2.6058,-1.1861,1.1817; 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 682.5722401618 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 1.950e-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 0.020 sec Total time needed 0.030 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:1.3107,.2358,.3466;2.016,1.2158,-.3336;2.0933,-.5496,1.1437;.2894,.8631,1.1042;.6609,-.6623,-.6907;.3413,-1.5648,-.3134;-.0755,-.2159,-1.2455;.8972,2.607,-1.276;-2.8728,1.2164,1.3011;-3.2614,-2.5173,.7462;-1.1837,.5938,-1.9138;-1.8734,.6966,-1.245;-.1543,-2.8039,.3568;-1.0474,-2.6367,.749;-.7819,1.4851,-2.0202;.4383,-2.9981,1.0879;-2.3739,.559,.8118;-1.4353,.7173,1.0217;.2263,2.9113,-1.9011;.7042,3.0946,-2.7123;-2.5581,-2.1555,1.2886;-2.6058,-1.1861,1.1817; -781.69270611 682.57224016 -1464.26494627 -2443.84152851 979.57658225 -1558.69397071 777.00126461 2.00603788 45.999999586112 45.999999586112 91.999999172225 -49.230429824461 -4.186627755166 -53.417057579627 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 -681.8589 -681.6060 -681.3425 -531.3807 -531.3131 -530.8700 -530.8212 -530.8130 -530.7071 -192.2696 -35.6588 -34.4052 -34.2928 -31.6704 -31.3714 -31.0339 -30.8990 -30.5523 -30.3951 -17.7800 -17.6570 -17.3293 -16.8405 -16.7710 -16.7305 -16.5287 -15.9041 -15.2803 -14.9476 -13.7448 -13.6619 -13.2815 -12.8846 -12.8069 -12.5505 -12.4331 -12.2891 -11.9201 -11.7660 -11.4848 -11.3997 -11.1482 -10.6729 -10.6554 -10.5424 -10.4277 2.3035 3.1858 3.4912 4.0894 5.0145 5.6987 6.2218 6.7630 7.3260 7.6255 8.2403 8.4341 8.7010 9.0559 9.7592 10.6637 11.5446 12.8191 14.3716 15.0535 21.2182 22.3203 22.7503 23.2385 23.2932 23.9497 24.2913 24.6442 24.8969 25.3102 25.6528 26.0026 26.2677 26.4669 26.9540 27.8578 28.0130 28.9077 29.5103 29.8469 30.0487 30.4527 31.0262 31.1178 31.3008 31.8748 32.3852 32.8164 33.0324 33.3363 33.5453 33.9036 34.0492 34.2657 34.7054 35.2507 35.3497 35.7458 36.4514 36.7943 37.0861 37.6580 38.1249 39.9720 40.6191 41.4279 41.6285 45.1103 45.7567 46.0324 46.9475 47.3214 47.4240 47.6547 47.7293 47.7839 47.7897 47.9008 47.9641 48.1991 48.2864 48.4125 48.6666 48.8122 48.9686 49.0631 49.4277 49.6006 51.1408 51.7937 52.2102 52.5598 53.1567 53.5445 54.0265 55.0155 56.5896 59.6202 65.8365 66.7051 67.3820 67.6975 67.8374 68.5141 68.9516 69.5535 69.6909 72.9757 73.1004 73.8709 74.2808 75.1407 76.2790 79.4369 82.3538 88.0503 89.0537 89.9116 270.3093 688.2447 688.2715 691.3775 693.8533 694.8164 698.2145 890.3150 891.7259 899.5990 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 0.746334 -0.378708 -0.352810 -0.410823 -0.808100 0.518597 0.503137 0.464194 0.440489 0.428758 -0.879044 0.441848 -0.871328 0.467794 0.461044 0.445192 -0.874184 0.475206 -0.846399 0.432404 -0.860862 0.457260 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 4.2537 9.3787 9.3528 9.4108 8.8081 0.4814 0.4969 0.5358 0.5595 0.5712 8.8790 0.5582 8.8713 0.5322 0.5390 0.5548 8.8742 0.5248 8.8464 0.5676 8.8609 0.5427 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 0.7463 -0.3787 -0.3528 -0.4108 -0.8081 0.5186 0.5031 0.4642 0.4405 0.4288 -0.8790 0.4418 -0.8713 0.4678 0.4610 0.4452 -0.8742 0.4752 -0.8464 0.4324 -0.8609 0.4573 3.5909 1.0365 1.0613 0.9993 1.8268 0.7529 0.7724 0.7911 0.7890 0.7968 1.6900 0.8121 1.6910 0.8060 0.8112 0.7861 1.6857 0.7900 1.6926 0.7943 1.6764 0.8100 3.5909 1.0365 1.0613 0.9993 1.8268 0.7529 0.7724 0.7911 0.7890 0.7968 1.6900 0.8121 1.6910 0.8060 0.8112 0.7861 1.6857 0.7900 1.6926 0.7943 1.6764 0.8100 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9323 1.0222 0.8439 0.7149 0.1118 0.5214 0.5330 0.2250 0.2324 0.7192 0.7878 0.7971 0.7402 0.6615 0.6350 0.7801 0.1690 0.1491 0.6685 0.1273 0.7953 0.6818 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008485409 -781.621820465595 -16.00103 14.12456 -1.87647 -3.07827 3.36546 0.28719 -4.82628 4.64632 -0.17996 1.90683 4.84677 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:1.3097,.2372,.3494;2.0171,1.2147,-.3323;2.0917,-.5499,1.146;.2913,.8674,1.1081;.656,-.6597,-.6868;.338,-1.5638,-.3113;-.0792,-.2128,-1.2434;.9,2.606,-1.2784;-2.8721,1.2154,1.2986;-3.2614,-2.5202,.7523;-1.184,.5962,-1.9156;-1.8747,.701,-1.2481;-.1543,-2.8059,.3541;-1.0472,-2.6403,.7472;-.7805,1.4868,-2.0229;.4396,-3.0006,1.0839;-2.3729,.5583,.8093;-1.4347,.7166,1.0204;.228,2.9104,-1.9018;.704,3.094,-2.714;-2.5562,-2.1572,1.2909;-2.6039,-1.1882,1.1822; 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 682.4959177180 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 1.949e-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 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.3097,.2372,.3494;2.0171,1.2147,-.3323;2.0917,-.5499,1.146;.2913,.8674,1.1081;.656,-.6597,-.6868;.338,-1.5638,-.3113;-.0792,-.2128,-1.2434;.9,2.606,-1.2784;-2.8721,1.2154,1.2986;-3.2614,-2.5202,.7523;-1.184,.5962,-1.9156;-1.8747,.701,-1.2481;-.1543,-2.8059,.3541;-1.0472,-2.6403,.7472;-.7805,1.4868,-2.0229;.4396,-3.0006,1.0839;-2.3729,.5583,.8093;-1.4347,.7166,1.0204;.228,2.9104,-1.9018;.704,3.094,-2.714;-2.5562,-2.1572,1.2909;-2.6039,-1.1882,1.1822; -781.69266571 682.49591772 -1464.18858343 -2443.69488967 979.50630624 -1558.69439331 777.00172760 2.00603723 46.000000969437 46.000000969437 92.000001938874 -49.230540319165 -4.186630014065 -53.417170333230 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 -681.8539 -681.6017 -681.3377 -531.3799 -531.3055 -530.8739 -530.8230 -530.8141 -530.7062 -192.2659 -35.6530 -34.4004 -34.2863 -31.6637 -31.3707 -31.0382 -30.9023 -30.5553 -30.3940 -17.7737 -17.6542 -17.3269 -16.8456 -16.7744 -16.7342 -16.5318 -15.9008 -15.2759 -14.9427 -13.7430 -13.6589 -13.2814 -12.8802 -12.8035 -12.5494 -12.4319 -12.2864 -11.9179 -11.7628 -11.4792 -11.3930 -11.1479 -10.6745 -10.6579 -10.5430 -10.4269 2.3043 3.1843 3.4918 4.0900 5.0157 5.6981 6.2211 6.7637 7.3252 7.6262 8.2411 8.4335 8.7034 9.0531 9.7638 10.6698 11.5516 12.8304 14.3742 15.0550 21.2036 22.3218 22.7542 23.2437 23.2900 23.9511 24.2946 24.6431 24.8948 25.3175 25.6578 26.0039 26.2650 26.4645 26.9553 27.8608 28.0141 28.9075 29.5138 29.8551 30.0490 30.4472 31.0274 31.1214 31.3019 31.8694 32.3954 32.8165 33.0349 33.3304 33.5472 33.9060 34.0506 34.2622 34.6986 35.2517 35.3513 35.7475 36.4466 36.7980 37.0870 37.6648 38.1263 39.9785 40.6202 41.4349 41.6344 45.1138 45.7685 46.0320 46.9479 47.3203 47.4225 47.6521 47.7263 47.7828 47.7903 47.9010 47.9657 48.1964 48.2820 48.4224 48.6650 48.8123 48.9708 49.0649 49.4236 49.6023 51.1419 51.7877 52.2119 52.5555 53.1566 53.5457 54.0109 55.0086 56.5855 59.6222 65.8392 66.7062 67.3704 67.6878 67.8353 68.5130 68.9466 69.5557 69.6973 72.9786 73.0964 73.8839 74.2931 75.1296 76.2993 79.4601 82.3478 88.0732 89.0559 89.9046 270.3076 688.2461 688.2724 691.3768 693.8536 694.8150 698.2266 890.3148 891.7234 899.5988 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 0.746868 -0.378761 -0.353131 -0.410693 -0.808799 0.518553 0.503136 0.464289 0.440418 0.428823 -0.879008 0.441896 -0.871184 0.467817 0.461094 0.445265 -0.874156 0.475163 -0.846377 0.432443 -0.860843 0.457190 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 4.2531 9.3788 9.3531 9.4107 8.8088 0.4814 0.4969 0.5357 0.5596 0.5712 8.8790 0.5581 8.8712 0.5322 0.5389 0.5547 8.8742 0.5248 8.8464 0.5676 8.8608 0.5428 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 0.7469 -0.3788 -0.3531 -0.4107 -0.8088 0.5186 0.5031 0.4643 0.4404 0.4288 -0.8790 0.4419 -0.8712 0.4678 0.4611 0.4453 -0.8742 0.4752 -0.8464 0.4324 -0.8608 0.4572 3.5903 1.0364 1.0609 0.9996 1.8256 0.7529 0.7724 0.7910 0.7891 0.7968 1.6901 0.8120 1.6912 0.8060 0.8112 0.7861 1.6857 0.7901 1.6927 0.7943 1.6764 0.8100 3.5903 1.0364 1.0609 0.9996 1.8256 0.7529 0.7724 0.7910 0.7891 0.7968 1.6901 0.8120 1.6912 0.8060 0.8112 0.7861 1.6857 0.7901 1.6927 0.7943 1.6764 0.8100 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9323 1.0218 0.8443 0.7146 0.1117 0.5209 0.5324 0.2254 0.2329 0.7191 0.7879 0.7971 0.7403 0.6611 0.6351 0.7801 0.1689 0.1494 0.6686 0.1271 0.7953 0.6821 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008483929 -781.621826375726 -16.00145 14.12043 -1.88101 -3.08878 3.37370 0.28493 -4.84987 4.66452 -0.18535 1.91148 4.85859 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:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5502,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2432;.9009,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6034,-1.1892,1.1824; 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 682.4350517435 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 1.949e-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:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5502,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2432;.9009,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6034,-1.1892,1.1824; -781.69264906 682.43505174 -1464.12770080 -2443.57385930 979.44615850 -1558.69151106 776.99886200 2.00604092 46.000000610346 46.000000610346 92.000001220691 -49.230198196484 -4.186593831163 -53.416792027647 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 -681.8518 -681.5995 -681.3379 -531.3782 -531.3061 -530.8749 -530.8228 -530.8146 -530.7088 -192.2655 -35.6512 -34.3979 -34.2855 -31.6649 -31.3687 -31.0370 -30.9001 -30.5547 -30.3946 -17.7735 -17.6564 -17.3259 -16.8450 -16.7725 -16.7321 -16.5311 -15.9005 -15.2747 -14.9417 -13.7411 -13.6579 -13.2804 -12.8792 -12.8028 -12.5484 -12.4324 -12.2857 -11.9174 -11.7632 -11.4782 -11.3921 -11.1470 -10.6740 -10.6571 -10.5436 -10.4287 2.3035 3.1820 3.4909 4.0878 5.0117 5.6948 6.2216 6.7620 7.3250 7.6247 8.2394 8.4327 8.7013 9.0529 9.7644 10.6729 11.5549 12.8290 14.3752 15.0547 21.2002 22.3212 22.7573 23.2429 23.2887 23.9499 24.2936 24.6407 24.8941 25.3170 25.6589 26.0022 26.2617 26.4603 26.9553 27.8618 28.0092 28.9051 29.5168 29.8560 30.0517 30.4473 31.0268 31.1236 31.2995 31.8680 32.3906 32.8163 33.0361 33.3281 33.5484 33.9043 34.0514 34.2613 34.6955 35.2489 35.3513 35.7474 36.4422 36.7977 37.0870 37.6663 38.1259 39.9798 40.6180 41.4365 41.6350 45.1131 45.7722 46.0327 46.9483 47.3219 47.4217 47.6524 47.7278 47.7829 47.7908 47.9012 47.9676 48.1968 48.2815 48.4232 48.6633 48.8108 48.9711 49.0631 49.4209 49.6020 51.1382 51.7885 52.2125 52.5532 53.1589 53.5444 54.0047 55.0069 56.5862 59.6306 65.8279 66.7024 67.3663 67.6850 67.8338 68.5128 68.9495 69.5557 69.6968 72.9678 73.0870 73.8773 74.2944 75.1273 76.3057 79.4678 82.3504 88.0751 89.0545 89.9008 270.3082 688.2442 688.2713 691.3792 693.8549 694.8160 698.2271 890.3128 891.7216 899.5952 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 0.746942 -0.378952 -0.353107 -0.410688 -0.808826 0.518535 0.503164 0.464271 0.440366 0.428809 -0.878831 0.441821 -0.871114 0.467853 0.461084 0.445239 -0.874178 0.475115 -0.846334 0.432465 -0.860844 0.457212 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 4.2531 9.3790 9.3531 9.4107 8.8088 0.4815 0.4968 0.5357 0.5596 0.5712 8.8788 0.5582 8.8711 0.5321 0.5389 0.5548 8.8742 0.5249 8.8463 0.5675 8.8608 0.5428 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 0.7469 -0.3790 -0.3531 -0.4107 -0.8088 0.5185 0.5032 0.4643 0.4404 0.4288 -0.8788 0.4418 -0.8711 0.4679 0.4611 0.4452 -0.8742 0.4751 -0.8463 0.4325 -0.8608 0.4572 3.5902 1.0362 1.0609 0.9996 1.8255 0.7530 0.7724 0.7910 0.7891 0.7968 1.6903 0.8120 1.6914 0.8059 0.8112 0.7861 1.6855 0.7902 1.6928 0.7943 1.6763 0.8100 3.5902 1.0362 1.0609 0.9996 1.8255 0.7530 0.7724 0.7910 0.7891 0.7968 1.6903 0.8120 1.6914 0.8059 0.8112 0.7861 1.6855 0.7902 1.6928 0.7943 1.6763 0.8100 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9320 1.0219 0.8443 0.7148 0.1118 0.5208 0.5322 0.2256 0.2330 0.7191 0.7879 0.7971 0.7405 0.6611 0.6350 0.7801 0.1688 0.1495 0.6687 0.1270 0.7952 0.6821 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008482370 -781.621830460800 -15.99503 14.11290 -1.88213 -3.09257 3.37298 0.28041 -4.85736 4.67144 -0.18592 1.91197 4.85983 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:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5502,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2432;.9009,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6034,-1.1892,1.1824; 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 682.4350517435 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 1.949e-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 0.018 sec Total time needed 0.029 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:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5502,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2432;.9009,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6034,-1.1892,1.1824; -781.69266220 682.43505174 -1464.12771394 -2443.57458921 979.44687528 -1558.69235691 776.99969472 2.00603986 46.000000610740 46.000000610740 92.000001221479 -49.230222141530 -4.186594722915 -53.416816864445 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 -681.8523 -681.6000 -681.3377 -531.3791 -531.3047 -530.8768 -530.8250 -530.8162 -530.7099 -192.2654 -35.6513 -34.3981 -34.2855 -31.6648 -31.3689 -31.0376 -30.9007 -30.5553 -30.3950 -17.7734 -17.6562 -17.3260 -16.8455 -16.7730 -16.7326 -16.5314 -15.9005 -15.2748 -14.9417 -13.7415 -13.6583 -13.2808 -12.8794 -12.8030 -12.5487 -12.4329 -12.2860 -11.9176 -11.7633 -11.4782 -11.3920 -11.1473 -10.6745 -10.6577 -10.5442 -10.4291 2.3034 3.1818 3.4908 4.0876 5.0116 5.6946 6.2215 6.7620 7.3248 7.6247 8.2392 8.4325 8.7013 9.0528 9.7644 10.6730 11.5550 12.8290 14.3752 15.0547 21.2001 22.3211 22.7571 23.2428 23.2887 23.9497 24.2933 24.6405 24.8937 25.3167 25.6589 26.0019 26.2615 26.4601 26.9550 27.8615 28.0090 28.9049 29.5167 29.8559 30.0515 30.4470 31.0265 31.1233 31.2992 31.8677 32.3905 32.8161 33.0358 33.3278 33.5483 33.9041 34.0512 34.2612 34.6953 35.2488 35.3512 35.7474 36.4421 36.7977 37.0868 37.6663 38.1258 39.9798 40.6180 41.4364 41.6350 45.1131 45.7722 46.0327 46.9480 47.3217 47.4214 47.6521 47.7273 47.7825 47.7905 47.9008 47.9672 48.1964 48.2812 48.4231 48.6631 48.8104 48.9710 49.0631 49.4206 49.6016 51.1381 51.7881 52.2124 52.5530 53.1586 53.5441 54.0045 55.0068 56.5862 59.6308 65.8275 66.7025 67.3661 67.6849 67.8336 68.5124 68.9493 69.5556 69.6968 72.9674 73.0866 73.8770 74.2941 75.1269 76.3057 79.4679 82.3507 88.0751 89.0545 89.9008 270.3083 688.2429 688.2701 691.3781 693.8539 694.8145 698.2278 890.3124 891.7216 899.5950 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 0.746944 -0.378957 -0.353105 -0.410694 -0.808801 0.518533 0.503160 0.464282 0.440371 0.428819 -0.878847 0.441828 -0.871145 0.467863 0.461092 0.445252 -0.874189 0.475119 -0.846359 0.432476 -0.860862 0.457219 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 4.2531 9.3790 9.3531 9.4107 8.8088 0.4815 0.4968 0.5357 0.5596 0.5712 8.8788 0.5582 8.8711 0.5321 0.5389 0.5547 8.8742 0.5249 8.8464 0.5675 8.8609 0.5428 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 0.7469 -0.3790 -0.3531 -0.4107 -0.8088 0.5185 0.5032 0.4643 0.4404 0.4288 -0.8788 0.4418 -0.8711 0.4679 0.4611 0.4453 -0.8742 0.4751 -0.8464 0.4325 -0.8609 0.4572 3.5902 1.0362 1.0610 0.9996 1.8256 0.7530 0.7724 0.7910 0.7891 0.7968 1.6903 0.8120 1.6913 0.8059 0.8112 0.7861 1.6855 0.7902 1.6927 0.7943 1.6763 0.8100 3.5902 1.0362 1.0610 0.9996 1.8256 0.7530 0.7724 0.7910 0.7891 0.7968 1.6903 0.8120 1.6913 0.8059 0.8112 0.7861 1.6855 0.7902 1.6927 0.7943 1.6763 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9320 1.0219 0.8443 0.7148 0.1118 0.5208 0.5323 0.2256 0.2330 0.7191 0.7879 0.7971 0.7405 0.6611 0.6350 0.7801 0.1688 0.1495 0.6687 0.1270 0.7952 0.6821 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008482370 -781.621843601739 -15.99503 14.11293 -1.88210 -3.09257 3.37299 0.28042 -4.85736 4.67145 -0.18591 1.91194 4.85975