Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0774,1.2356,-3.0738;-.7074,1.1356,-3.6147;.313,.3318,-2.7822;-1.5781,1.3899,.0277;-1.8927,-.977,-.0454;1.6751,-1.5163,.7013;1.5375,1.5074,1.1034;.8785,1.163,1.7687;-.538,2.3624,-.6664;.2717,2.2689,-.1395;2.1511,2.0633,1.5872;-.3058,2.0501,-1.5668;-1.5273,-1.8587,-.2475;-.9289,-1.7207,-.9999;-2.1586,.7441,.5333;-3.0286,1.1428,.5908;2.156,-.9996,.0326;2.1068,-.0804,.3561;.6141,-1.2409,-2.0472;1.2533,-1.1287,-1.2812;1.0067,-1.9005,-2.6227;.188,-2.1431,1.7196;-.5024,-2.1257,.9999;.1145,-2.9925,2.1576;-.3067,.4635,2.6577;-1.0943,.6147,2.1065;-.1356,-.4893,2.5635; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.8321295183 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 2.948e-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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0774,1.2356,-3.0738;-.7074,1.1356,-3.6147;.313,.3318,-2.7822;-1.5781,1.3899,.0277;-1.8927,-.977,-.0454;1.6751,-1.5163,.7013;1.5375,1.5074,1.1034;.8785,1.163,1.7687;-.538,2.3624,-.6664;.2717,2.2689,-.1395;2.1511,2.0633,1.5872;-.3058,2.0501,-1.5668;-1.5273,-1.8587,-.2475;-.9289,-1.7207,-.9999;-2.1586,.7441,.5333;-3.0286,1.1428,.5908;2.156,-.9996,.0326;2.1068,-.0804,.3561;.6141,-1.2409,-2.0472;1.2533,-1.1287,-1.2812;1.0067,-1.9005,-2.6227;.188,-2.1431,1.7196;-.5024,-2.1257,.9999;.1145,-2.9925,2.1576;-.3067,.4635,2.6577;-1.0943,.6147,2.1065;-.1356,-.4893,2.5635; -686.55539258 616.83212952 -1303.38752210 -2176.32432647 872.93680437 -1368.93724211 682.38184952 2.00611614 45.000094881123 45.000094881123 90.000189762245 -45.100608121952 -4.025416919153 -49.126025041105 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.7583 -11.6541 -10.9706 -10.3539 -10.2162 -10.1577 -10.1253 -9.8617 -9.8076 -9.7518 -9.6995 -9.5234 2.5686 3.5298 3.7816 3.8939 4.3389 5.8790 6.2023 6.2512 6.4030 8.1043 8.4014 8.5165 8.7458 9.2672 9.4650 9.6987 9.9857 10.3571 21.9316 22.4537 22.8573 23.2073 23.5087 23.8332 24.0339 24.2450 24.6093 24.9145 25.0030 25.3623 25.5986 25.8817 26.5551 26.8021 27.1337 27.4998 27.7245 28.1099 28.3103 28.9892 29.3123 29.6178 29.8532 30.3235 30.7557 31.0369 31.1461 31.9350 32.1092 32.3165 32.7112 32.8331 33.2983 34.0373 34.2405 34.4565 35.0266 35.4658 37.1017 37.8381 38.1386 38.7392 39.5951 46.1319 47.1427 48.0102 48.1154 48.2869 48.3418 48.3927 48.4349 48.4978 48.5511 48.5746 48.6972 48.7368 48.8012 48.8747 48.8856 48.9042 49.0043 49.1247 49.2224 49.3014 49.4320 49.5736 50.2636 50.5313 51.2690 52.0961 53.0828 53.3327 53.5623 53.6641 54.0979 54.4153 54.6971 54.9367 55.1355 67.8061 68.3074 68.6890 69.0423 69.6263 69.8016 70.0304 70.3382 70.5533 73.9028 74.2949 74.3723 74.6249 75.3984 75.6125 75.7515 76.6838 77.2008 686.4761 688.5109 691.6475 692.7325 693.4307 695.4203 695.4453 696.3590 696.6372 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.862754 0.415540 0.453918 0.464848 0.450984 0.444822 -0.884031 0.459181 -0.909358 0.444629 0.428795 0.454447 -0.897235 0.440904 -0.892103 0.426592 -0.898216 0.453030 -0.888597 0.469110 0.428839 -0.888533 0.459090 0.427956 -0.891222 0.443038 0.446326 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8628 0.5845 0.5461 0.5352 0.5490 0.5552 8.8840 0.5408 8.9094 0.5554 0.5712 0.5456 8.8972 0.5591 8.8921 0.5734 8.8982 0.5470 8.8886 0.5309 0.5712 8.8885 0.5409 0.5720 8.8912 0.5570 0.5537 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8628 0.4155 0.4539 0.4648 0.4510 0.4448 -0.8840 0.4592 -0.9094 0.4446 0.4288 0.4544 -0.8972 0.4409 -0.8921 0.4266 -0.8982 0.4530 -0.8886 0.4691 0.4288 -0.8885 0.4591 0.4280 -0.8912 0.4430 0.4463 1.6636 0.8069 0.8146 0.8113 0.8166 0.8197 1.6738 0.8157 1.6434 0.8182 0.7981 0.8193 1.6547 0.8227 1.6651 0.7997 1.6589 0.8156 1.6737 0.8068 0.7974 1.6657 0.8166 0.7993 1.6628 0.8218 0.8187 1.6636 0.8069 0.8146 0.8113 0.8166 0.8197 1.6738 0.8157 1.6434 0.8182 0.7981 0.8193 1.6547 0.8227 1.6651 0.7997 1.6589 0.8156 1.6737 0.8068 0.7974 1.6657 0.8166 0.7993 1.6628 0.8218 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8075 0.6773 0.1505 0.1354 0.2133 0.5941 0.6945 0.1217 0.7098 0.1086 0.6124 0.1048 0.7953 0.1233 0.1993 0.7132 0.6692 0.7148 0.1995 0.1074 0.7965 0.1135 0.6927 0.2084 0.5951 0.7951 0.6124 0.7956 0.1115 0.7087 0.7076 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010684688 -686.482861768801 -0.40563 0.13312 -0.27251 -0.75960 0.08458 -0.67503 -0.18006 -0.01242 -0.19248 0.75298 1.91391 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0794,1.2354,-3.0725;-.7023,1.1384,-3.6183;.312,.3309,-2.7809;-1.5792,1.3877,.0248;-1.893,-.975,-.0463;1.6757,-1.5171,.7011;1.5377,1.5069,1.1029;.8762,1.1654,1.7675;-.5392,2.3621,-.6653;.2716,2.2686,-.1393;2.1513,2.063,1.5858;-.3079,2.0517,-1.5665;-1.5251,-1.8567,-.2444;-.9292,-1.7216,-.9993;-2.1595,.7449,.5353;-3.0299,1.1425,.5901;2.1544,-.9999,.0314;2.1054,-.0806,.3545;.6132,-1.2423,-2.0475;1.2519,-1.1254,-1.2814;1.0086,-1.9009,-2.622;.1901,-2.1451,1.7194;-.5055,-2.1235,1.0042;.1146,-2.9933,2.1589;-.3041,.4613,2.6563;-1.0933,.6142,2.108;-.1349,-.492,2.5618; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.9310191144 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 2.952e-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 0.015 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0794,1.2354,-3.0725;-.7023,1.1384,-3.6183;.312,.3309,-2.7809;-1.5792,1.3877,.0248;-1.893,-.975,-.0463;1.6757,-1.5171,.7011;1.5377,1.5069,1.1029;.8762,1.1654,1.7675;-.5392,2.3621,-.6653;.2716,2.2686,-.1393;2.1513,2.063,1.5858;-.3079,2.0517,-1.5665;-1.5251,-1.8567,-.2444;-.9292,-1.7216,-.9993;-2.1595,.7449,.5353;-3.0299,1.1425,.5901;2.1544,-.9999,.0314;2.1054,-.0806,.3545;.6132,-1.2423,-2.0475;1.2519,-1.1254,-1.2814;1.0086,-1.9009,-2.622;.1901,-2.1451,1.7194;-.5055,-2.1235,1.0042;.1146,-2.9933,2.1589;-.3041,.4613,2.6563;-1.0933,.6142,2.108;-.1349,-.492,2.5618; -686.55541844 616.93101911 -1303.48643755 -2176.53115473 873.04471718 -1368.93654460 682.38112617 2.00611724 45.000094701950 45.000094701950 90.000189403900 -45.100655297437 -4.025494309633 -49.126149607069 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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75.7725 76.7024 77.1717 686.4795 688.5131 691.6471 692.7279 693.4383 695.4246 695.4424 696.3712 696.6286 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.863004 0.415516 0.453884 0.464782 0.450913 0.445140 -0.884235 0.459434 -0.909293 0.444643 0.428770 0.454468 -0.897416 0.441161 -0.892119 0.426572 -0.898372 0.453090 -0.888777 0.469193 0.428868 -0.888684 0.459428 0.427884 -0.891356 0.443179 0.446330 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8630 0.5845 0.5461 0.5352 0.5491 0.5549 8.8842 0.5406 8.9093 0.5554 0.5712 0.5455 8.8974 0.5588 8.8921 0.5734 8.8984 0.5469 8.8888 0.5308 0.5711 8.8887 0.5406 0.5721 8.8914 0.5568 0.5537 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010687170 -686.482864929493 -0.41770 0.13498 -0.28272 -0.74938 0.08201 -0.66736 -0.19027 -0.00957 -0.19984 0.75183 1.91099 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0818,1.2355,-3.0717;-.6966,1.1407,-3.6227;.3122,.3304,-2.7801;-1.5812,1.3911,.0267;-1.8923,-.9731,-.0444;1.6745,-1.5171,.7006;1.5359,1.5084,1.1018;.8783,1.1616,1.7679;-.5404,2.3619,-.6651;.2704,2.2687,-.1387;2.1512,2.063,1.584;-.3087,2.0518,-1.5662;-1.5237,-1.8549,-.2411;-.9291,-1.7218,-.9973;-2.1612,.7455,.5346;-3.0323,1.1412,.5903;2.1523,-.9991,.0308;2.1029,-.0798,.3538;.6127,-1.2428,-2.0477;1.251,-1.1269,-1.2809;1.0079,-1.901,-2.6225;.1894,-2.1452,1.7216;-.5017,-2.1257,1.0015;.1147,-2.9936,2.1608;-.3029,.4605,2.6547;-1.0927,.6134,2.1072;-.1335,-.493,2.5605; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.0319011700 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 2.947e-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 4 143.9946 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75.6742 75.8130 76.7287 77.1966 686.4830 688.5206 691.6556 692.7371 693.4433 695.4372 695.4606 696.3776 696.6384 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.863219 0.415514 0.453949 0.465013 0.451219 0.445026 -0.884347 0.459521 -0.909471 0.444841 0.428772 0.454533 -0.897610 0.441225 -0.892256 0.426504 -0.898331 0.453111 -0.888871 0.469252 0.428787 -0.888929 0.459609 0.427873 -0.891507 0.443201 0.446592 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8632 0.5845 0.5461 0.5350 0.5488 0.5550 8.8843 0.5405 8.9095 0.5552 0.5712 0.5455 8.8976 0.5588 8.8923 0.5735 8.8983 0.5469 8.8889 0.5307 0.5712 8.8889 0.5404 0.5721 8.8915 0.5568 0.5534 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 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0.7089 0.7066 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010689675 -686.482873392621 -0.41017 0.13274 -0.27743 -0.75714 0.08344 -0.67370 -0.19612 -0.00774 -0.20386 0.75657 1.92305 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0844,1.2364,-3.0714;-.6912,1.1423,-3.6263;.3141,.3309,-2.7801;-1.5823,1.3934,.0289;-1.89,-.9734,-.0388;1.6737,-1.5166,.6999;1.535,1.5081,1.1005;.8763,1.1626,1.7665;-.5416,2.3619,-.6649;.2677,2.2685,-.1366;2.1505,2.0631,1.5824;-.3077,2.0503,-1.5649;-1.5231,-1.8551,-.2396;-.9276,-1.7197,-.9947;-2.1626,.7454,.5331;-3.0339,1.1407,.5904;2.1511,-.9982,.0301;2.1013,-.0788,.3531;.6122,-1.2425,-2.048;1.251,-1.1315,-1.2807;1.0053,-1.9007,-2.6246;.1901,-2.1458,1.7214;-.5035,-2.1243,1.0034;.1143,-2.9936,2.1617;-.3018,.459,2.6536;-1.0917,.6116,2.1063;-.1307,-.4941,2.558; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.1150582821 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 2.939e-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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 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0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010693507 -686.482873325733 -0.40926 0.13250 -0.27676 -0.75588 0.08361 -0.67228 -0.18775 -0.00933 -0.19708 0.75326 1.91462 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 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0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.1788679562 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 2.942e-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 0.019 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 4 143.9946 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0864,1.237,-3.0706;-.6879,1.1437,-3.6274;.315,.3311,-2.7796;-1.5822,1.3898,.0261;-1.8898,-.9723,-.038;1.6736,-1.5167,.6999;1.5343,1.5078,1.0994;.8766,1.1617,1.7661;-.5427,2.3619,-.6643;.2669,2.2684,-.1366;2.1501,2.063,1.581;-.3091,2.0507,-1.5646;-1.5233,-1.8543,-.2382;-.9285,-1.7197,-.9941;-2.1626,.7454,.5349;-3.0339,1.1411,.5897;2.1505,-.9985,.0296;2.1009,-.079,.3524;.6109,-1.2431,-2.0479;1.25,-1.1293,-1.2812;1.0052,-1.901,-2.624;.1899,-2.1452,1.722;-.5022,-2.1251,1.0026;.1145,-2.9929,2.1626;-.3011,.4586,2.6534;-1.0918,.6113,2.1075;-.1305,-.4947,2.5578; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.1788679562 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 2.942e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.218 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 4 143.9946 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