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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.3918,-1.1483,-.7697;-5.1383,-.5947,-.5326;-4.7461,-2.0265,-.9212;1.5124,.5528,1.4564;3.1345,-.6109,-.2844;-.7922,-1.7822,.6098;-.518,.3837,-2.2066;.1822,1.0114,-1.9699;1.1337,1.4908,1.3448;1.3539,1.7768,.4008;-.9788,.7554,-2.9615;.0794,1.4756,1.4769;3.3983,-.1139,-1.0732;3.5498,-.7497,-1.7765;2.0414,-.9035,1.3655;2.5152,-1.1976,2.1491;-.0863,-2.3047,1.0516;-.0889,-3.1818,.6627;1.7098,1.8557,-1.1461;2.0894,2.6851,-1.4511;2.4099,1.1503,-1.2473;-1.8309,-.5868,-.0941;-1.4159,-.2584,-.9293;-2.7607,-.8193,-.3056;-1.3103,1.3965,1.5329;-1.7116,1.328,2.4028;-1.6413,.6475,.964;1.2549,-1.5212,1.2409; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 603.9475652127 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 2.400e-02 Time for diagonalization 0.006 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 0.019 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.3918,-1.1483,-.7697;-5.1383,-.5947,-.5326;-4.7461,-2.0265,-.9212;1.5124,.5528,1.4564;3.1345,-.6109,-.2844;-.7922,-1.7822,.6098;-.518,.3837,-2.2066;.1822,1.0114,-1.9699;1.1337,1.4908,1.3448;1.3539,1.7768,.4008;-.9788,.7554,-2.9615;.0794,1.4756,1.4769;3.3983,-.1139,-1.0732;3.5498,-.7497,-1.7765;2.0414,-.9035,1.3655;2.5152,-1.1976,2.1491;-.0863,-2.3047,1.0516;-.0889,-3.1818,.6627;1.7098,1.8557,-1.1461;2.0894,2.6851,-1.4511;2.4099,1.1503,-1.2473;-1.8309,-.5868,-.0941;-1.4159,-.2584,-.9293;-2.7607,-.8193,-.3056;-1.3103,1.3965,1.5329;-1.7116,1.328,2.4028;-1.6413,.6475,.964;1.2549,-1.5212,1.2409; -686.93140962 603.94756521 -1290.87897483 -2137.59773333 846.71875850 -1369.65465000 682.72324039 2.00616380 45.000042692191 45.000042692191 90.000085384381 -45.144945655231 -4.027676734931 -49.172622390162 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.9105 -19.8582 -19.8012 -19.6592 -19.5882 -17.5688 -17.0696 -16.7561 -16.3269 -15.7842 -15.6260 -15.4158 -15.3074 -14.8476 -14.3228 -14.2658 -14.0580 -13.8184 -13.7543 -13.7168 -13.5475 -13.4153 -0.8678 -0.0804 0.2229 0.4586 0.8377 1.1592 1.2163 2.3694 2.7448 3.1001 3.6348 3.9589 5.0290 5.3551 5.7367 5.9031 6.4793 6.6177 6.8991 17.1886 17.5183 17.8119 19.0898 19.5764 19.7798 19.8883 19.9449 20.3763 20.5664 20.6914 21.7774 22.0344 22.2026 22.6016 22.8181 22.8794 23.0860 23.3401 23.4149 23.5468 23.9325 24.1963 24.6571 24.9872 26.1500 26.4314 27.1286 27.6221 27.8213 28.0190 28.4051 28.7568 28.8512 29.2490 29.5124 29.6967 29.9040 30.4235 30.8415 31.4131 31.9251 33.2230 34.0728 34.5730 35.8671 42.6076 43.0954 43.2785 43.7854 44.2578 44.2985 44.3850 44.5235 44.5383 44.6159 44.8266 44.8974 44.9731 45.0187 45.0738 45.1115 45.2000 45.2320 45.2821 45.3444 45.3466 45.6341 45.6737 46.2599 46.3978 47.2089 47.3266 48.0744 49.1571 49.3999 49.8174 49.9560 50.1155 50.5411 50.7740 61.9943 63.1144 64.0858 65.4544 65.8615 66.1394 66.3111 67.7945 68.9387 69.0661 69.2263 69.8363 70.6148 71.1675 71.8546 73.0678 73.1607 74.3536 76.0939 683.2050 684.2034 687.0656 687.1575 688.5233 691.0797 692.0129 693.3560 694.0590 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.831874 0.451090 0.451543 0.493156 0.458695 0.471594 -0.863902 0.456066 -0.882121 0.495422 0.443567 0.507347 -0.853028 0.450223 -0.895066 0.458439 -0.880263 0.443715 -0.887644 0.461362 0.484577 -0.937827 0.476565 0.480986 -0.876795 0.456817 0.480833 0.486524 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 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 H 8.8319 0.5489 0.5485 0.5068 0.5413 0.5284 8.8639 0.5439 8.8821 0.5046 0.5564 0.4927 8.8530 0.5498 8.8951 0.5416 8.8803 0.5563 8.8876 0.5386 0.5154 8.9378 0.5234 0.5190 8.8768 0.5432 0.5192 0.5135 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 1.0000 -0.8319 0.4511 0.4515 0.4932 0.4587 0.4716 -0.8639 0.4561 -0.8821 0.4954 0.4436 0.5073 -0.8530 0.4502 -0.8951 0.4584 -0.8803 0.4437 -0.8876 0.4614 0.4846 -0.9378 0.4766 0.4810 -0.8768 0.4568 0.4808 0.4865 1.7053 0.7789 0.7785 0.7844 0.7993 0.7986 1.6731 0.8048 1.7016 0.7821 0.7861 0.7630 1.6946 0.7810 1.6940 0.7736 1.6668 0.7866 1.7069 0.7721 0.7868 1.6638 0.7956 0.7939 1.6863 0.7761 0.7926 0.7883 1.7053 0.7789 0.7785 0.7844 0.7993 0.7986 1.6731 0.8048 1.7016 0.7821 0.7861 0.7630 1.6946 0.7810 1.6940 0.7736 1.6668 0.7866 1.7069 0.7721 0.7868 1.6638 0.7956 0.7939 1.6863 0.7761 0.7926 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7782 0.7779 0.1392 0.5672 0.2137 0.7119 0.6521 0.1436 0.7056 0.7857 0.1592 0.5816 0.4911 0.1998 0.2696 0.7793 0.1800 0.7709 0.5836 0.7844 0.2007 0.7688 0.6030 0.6332 0.6513 0.1799 0.7720 0.6083 0 1 0 2 0 23 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009973457 -686.865202390243 -1.24102 0.27663 -0.96439 -1.24590 0.55386 -0.69204 -0.84915 0.43189 -0.41725 1.25820 3.19809 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.3926,-1.1484,-.7691;-5.1399,-.5954,-.5315;-4.7453,-2.028,-.9193;1.5094,.5509,1.4594;3.1369,-.6119,-.2868;-.7921,-1.7807,.6108;-.5207,.3849,-2.2059;.1839,1.0083,-1.972;1.1332,1.4897,1.3464;1.356,1.7753,.4029;-.9794,.7566,-2.9615;.0785,1.4777,1.4767;3.4022,-.1122,-1.0734;3.5512,-.7456,-1.778;2.043,-.9041,1.368;2.5135,-1.2007,2.153;-.086,-2.3035,1.0518;-.0873,-3.1785,.6598;1.7102,1.855,-1.1446;2.091,2.6841,-1.4498;2.4067,1.1464,-1.2514;-1.8331,-.584,-.0945;-1.4147,-.263,-.9309;-2.762,-.8192,-.3073;-1.3108,1.3979,1.5322;-1.713,1.3318,2.4021;-1.6423,.6481,.9647;1.2574,-1.5215,1.2372; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 603.8321131798 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 2.399e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.047 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.3926,-1.1484,-.7691;-5.1399,-.5954,-.5315;-4.7453,-2.028,-.9193;1.5094,.5509,1.4594;3.1369,-.6119,-.2868;-.7921,-1.7807,.6108;-.5207,.3849,-2.2059;.1839,1.0083,-1.972;1.1332,1.4897,1.3464;1.356,1.7753,.4029;-.9794,.7566,-2.9615;.0785,1.4777,1.4767;3.4022,-.1122,-1.0734;3.5512,-.7456,-1.778;2.043,-.9041,1.368;2.5135,-1.2007,2.153;-.086,-2.3035,1.0518;-.0873,-3.1785,.6598;1.7102,1.855,-1.1446;2.091,2.6841,-1.4498;2.4067,1.1464,-1.2514;-1.8331,-.584,-.0945;-1.4147,-.263,-.9309;-2.762,-.8192,-.3073;-1.3108,1.3979,1.5322;-1.713,1.3318,2.4021;-1.6423,.6481,.9647;1.2574,-1.5215,1.2372; -686.93136100 603.83211318 -1290.76347418 -2137.36716583 846.60369165 -1369.65457815 682.72321715 2.00616376 45.000041932139 45.000041932139 90.000083864278 -45.144937079234 -4.027633462564 -49.172570541799 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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65.8372 66.1371 66.2832 67.7968 68.9521 69.0474 69.2445 69.8496 70.5882 71.1909 71.8284 73.0736 73.1788 74.3216 76.1063 683.2007 684.1997 687.0646 687.1433 688.5192 691.0611 691.9966 693.3574 694.0579 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.831864 0.451214 0.451510 0.493136 0.458492 0.471188 -0.864259 0.456018 -0.882217 0.495530 0.443782 0.507518 -0.852271 0.449998 -0.894936 0.458540 -0.879829 0.443602 -0.887677 0.461449 0.484226 -0.938078 0.476802 0.480998 -0.876901 0.456753 0.481143 0.486132 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 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 H 8.8319 0.5488 0.5485 0.5069 0.5415 0.5288 8.8643 0.5440 8.8822 0.5045 0.5562 0.4925 8.8523 0.5500 8.8949 0.5415 8.8798 0.5564 8.8877 0.5386 0.5158 8.9381 0.5232 0.5190 8.8769 0.5432 0.5189 0.5139 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 1.0000 -0.8319 0.4512 0.4515 0.4931 0.4585 0.4712 -0.8643 0.4560 -0.8822 0.4955 0.4438 0.5075 -0.8523 0.4500 -0.8949 0.4585 -0.8798 0.4436 -0.8877 0.4614 0.4842 -0.9381 0.4768 0.4810 -0.8769 0.4568 0.4811 0.4861 1.7053 0.7788 0.7785 0.7845 0.7995 0.7991 1.6726 0.8049 1.7016 0.7820 0.7860 0.7628 1.6956 0.7811 1.6939 0.7736 1.6673 0.7866 1.7067 0.7720 0.7872 1.6636 0.7952 0.7939 1.6862 0.7762 0.7923 0.7886 1.7053 0.7788 0.7785 0.7845 0.7995 0.7991 1.6726 0.8049 1.7016 0.7820 0.7860 0.7628 1.6956 0.7811 1.6939 0.7736 1.6673 0.7866 1.7067 0.7720 0.7872 1.6636 0.7952 0.7939 1.6862 0.7762 0.7923 0.7886 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7781 0.7779 0.1394 0.5673 0.2137 0.7125 0.6526 0.1437 0.7056 0.7855 0.1588 0.5817 0.4909 0.1996 0.2696 0.7795 0.1803 0.7708 0.5841 0.7845 0.2006 0.7688 0.6031 0.6332 0.6511 0.1797 0.7720 0.6081 0 1 0 2 0 23 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009969638 -686.865204267491 -1.23953 0.27656 -0.96297 -1.26103 0.55670 -0.70433 -0.86439 0.43401 -0.43039 1.26831 3.22379 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.393,-1.1491,-.7685;-5.1405,-.5964,-.5309;-4.745,-2.0293,-.9175;1.5114,.551,1.46;3.1413,-.6126,-.2875;-.7927,-1.7803,.6105;-.5201,.3828,-2.2069;.1822,1.0078,-1.9708;1.1329,1.4888,1.3461;1.3544,1.7739,.4023;-.9799,.7555,-2.9613;.0782,1.4751,1.4777;3.4043,-.1125,-1.0746;3.5512,-.7455,-1.7798;2.0432,-.9051,1.3691;2.515,-1.2008,2.1538;-.0862,-2.3034,1.0502;-.0864,-3.177,.6556;1.7107,1.8531,-1.1453;2.0884,2.6842,-1.4491;2.4119,1.1486,-1.2479;-1.8341,-.583,-.0951;-1.4175,-.2585,-.931;-2.7635,-.8177,-.3068;-1.3108,1.3987,1.5314;-1.7146,1.3338,2.4007;-1.6437,.6501,.9629;1.2568,-1.5217,1.2416; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 603.7671717908 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 2.399e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.393,-1.1491,-.7685;-5.1405,-.5964,-.5309;-4.745,-2.0293,-.9175;1.5114,.551,1.46;3.1413,-.6126,-.2875;-.7927,-1.7803,.6105;-.5201,.3828,-2.2069;.1822,1.0078,-1.9708;1.1329,1.4888,1.3461;1.3544,1.7739,.4023;-.9799,.7555,-2.9613;.0782,1.4751,1.4777;3.4043,-.1125,-1.0746;3.5512,-.7455,-1.7798;2.0432,-.9051,1.3691;2.515,-1.2008,2.1538;-.0862,-2.3034,1.0502;-.0864,-3.177,.6556;1.7107,1.8531,-1.1453;2.0884,2.6842,-1.4491;2.4119,1.1486,-1.2479;-1.8341,-.583,-.0951;-1.4175,-.2585,-.931;-2.7635,-.8177,-.3068;-1.3108,1.3987,1.5314;-1.7146,1.3338,2.4007;-1.6437,.6501,.9629;1.2568,-1.5217,1.2416; -686.93133602 603.76717179 -1290.69850781 -2137.24016311 846.54165529 -1369.65545360 682.72411758 2.00616240 45.000045298968 45.000045298968 90.000090597936 -45.145022458699 -4.027611123039 -49.172633581738 0 1 2 3 4 5 6 7 8 9 10 11 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-19.8663 -19.8017 -19.6618 -19.5934 -17.5625 -17.0679 -16.7548 -16.3251 -15.7802 -15.6250 -15.4147 -15.3079 -14.8444 -14.3193 -14.2595 -14.0560 -13.8176 -13.7643 -13.7145 -13.5513 -13.4153 -0.8676 -0.0835 0.2233 0.4575 0.8386 1.1601 1.2191 2.3637 2.7459 3.1021 3.6138 3.9554 5.0244 5.3522 5.7379 5.9030 6.4916 6.6134 6.9050 17.2001 17.5246 17.8116 19.0899 19.5708 19.7748 19.8896 19.9462 20.3846 20.5701 20.6919 21.7756 22.0342 22.1985 22.5892 22.8282 22.8826 23.0895 23.3446 23.4171 23.5435 23.9313 24.1889 24.6546 24.9837 26.1262 26.4261 27.1201 27.6187 27.8218 28.0205 28.4127 28.7536 28.8615 29.2489 29.5075 29.6866 29.9039 30.4297 30.8369 31.4082 31.9206 33.2158 34.0669 34.5797 35.8694 42.6122 43.0995 43.2841 43.7854 44.2611 44.3086 44.3911 44.5277 44.5377 44.6214 44.8211 44.8938 44.9737 45.0196 45.0732 45.1025 45.1975 45.2243 45.2788 45.3409 45.3467 45.6321 45.6756 46.2687 46.4017 47.2053 47.3262 48.0639 49.1601 49.4049 49.8077 49.9543 50.1158 50.5500 50.7719 61.9781 63.0701 64.0851 65.4514 65.8502 66.1361 66.2999 67.7878 68.9623 69.0428 69.2470 69.8524 70.6009 71.1809 71.8442 73.0678 73.1824 74.3322 76.1038 683.2027 684.1989 687.0656 687.1357 688.5167 691.0723 692.0022 693.3610 694.0558 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.831815 0.451178 0.451562 0.493131 0.458457 0.471260 -0.863968 0.456046 -0.882238 0.495386 0.443700 0.507470 -0.852194 0.450164 -0.894910 0.458325 -0.879894 0.443610 -0.887649 0.461299 0.484455 -0.938062 0.476621 0.480928 -0.876936 0.456820 0.481039 0.486213 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 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 H 8.8318 0.5488 0.5484 0.5069 0.5415 0.5287 8.8640 0.5440 8.8822 0.5046 0.5563 0.4925 8.8522 0.5498 8.8949 0.5417 8.8799 0.5564 8.8876 0.5387 0.5155 8.9381 0.5234 0.5191 8.8769 0.5432 0.5190 0.5138 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 1.0000 -0.8318 0.4512 0.4516 0.4931 0.4585 0.4713 -0.8640 0.4560 -0.8822 0.4954 0.4437 0.5075 -0.8522 0.4502 -0.8949 0.4583 -0.8799 0.4436 -0.8876 0.4613 0.4845 -0.9381 0.4766 0.4809 -0.8769 0.4568 0.4810 0.4862 1.7054 0.7788 0.7785 0.7845 0.7994 0.7991 1.6730 0.8049 1.7014 0.7822 0.7860 0.7628 1.6957 0.7810 1.6938 0.7737 1.6672 0.7866 1.7068 0.7721 0.7869 1.6635 0.7954 0.7940 1.6861 0.7761 0.7924 0.7886 1.7054 0.7788 0.7785 0.7845 0.7994 0.7991 1.6730 0.8049 1.7014 0.7822 0.7860 0.7628 1.6957 0.7810 1.6938 0.7737 1.6672 0.7866 1.7068 0.7721 0.7869 1.6635 0.7954 0.7940 1.6861 0.7761 0.7924 0.7886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7781 0.7778 0.1395 0.5673 0.2138 0.7129 0.6528 0.1434 0.7057 0.7856 0.1592 0.5817 0.4907 0.1997 0.2698 0.7794 0.1801 0.7710 0.5843 0.7845 0.2003 0.7689 0.6031 0.6331 0.6511 0.1800 0.7720 0.6079 0 1 0 2 0 23 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009966662 -686.865212865124 -1.24358 0.27742 -0.96617 -1.24752 0.55438 -0.69314 -0.85284 0.43104 -0.42180 1.26168 3.20693 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.394,-1.1501,-.7676;-5.1419,-.5982,-.5299;-4.7449,-2.0308,-.9149;1.5114,.5502,1.4611;3.1462,-.612,-.2878;-.7927,-1.7793,.6094;-.5205,.3816,-2.2074;.1825,1.006,-1.9711;1.1328,1.4878,1.3467;1.3548,1.7724,.403;-.9802,.7551,-2.9617;.0777,1.4748,1.4775;3.4068,-.1115,-1.0752;3.5533,-.7446,-1.7813;2.0439,-.9058,1.3709;2.5143,-1.202,2.156;-.0865,-2.3032,1.0483;-.0859,-3.1759,.6507;1.7108,1.8523,-1.1447;2.0884,2.6833,-1.4483;2.4119,1.1478,-1.2473;-1.8357,-.5817,-.0949;-1.4196,-.2559,-.9306;-2.7653,-.816,-.3062;-1.311,1.3999,1.5305;-1.716,1.3367,2.3992;-1.6442,.6512,.9621;1.2572,-1.5216,1.2423; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 603.6824198211 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 2.398e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.122 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.394,-1.1501,-.7676;-5.1419,-.5982,-.5299;-4.7449,-2.0308,-.9149;1.5114,.5502,1.4611;3.1462,-.612,-.2878;-.7927,-1.7793,.6094;-.5205,.3816,-2.2074;.1825,1.006,-1.9711;1.1328,1.4878,1.3467;1.3548,1.7724,.403;-.9802,.7551,-2.9617;.0777,1.4748,1.4775;3.4068,-.1115,-1.0752;3.5533,-.7446,-1.7813;2.0439,-.9058,1.3709;2.5143,-1.202,2.156;-.0865,-2.3032,1.0483;-.0859,-3.1759,.6507;1.7108,1.8523,-1.1447;2.0884,2.6833,-1.4483;2.4119,1.1478,-1.2473;-1.8357,-.5817,-.0949;-1.4196,-.2559,-.9306;-2.7653,-.816,-.3062;-1.311,1.3999,1.5305;-1.716,1.3367,2.3992;-1.6442,.6512,.9621;1.2572,-1.5216,1.2423; -686.93130395 603.68241982 -1290.61372377 -2137.07155238 846.45782861 -1369.65501249 682.72370854 2.00616295 45.000047763714 45.000047763714 90.000095527428 -45.144937343077 -4.027569576843 -49.172506919921 0 1 2 3 4 5 6 7 8 9 10 11 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0.7856 0.1593 0.5818 0.4904 0.1997 0.2700 0.7793 0.1800 0.7711 0.5847 0.7846 0.2000 0.7689 0.6032 0.6331 0.6510 0.1803 0.7719 0.6077 0 1 0 2 0 23 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009963840 -686.865215907538 -1.24269 0.27773 -0.96496 -1.24491 0.55375 -0.69116 -0.85351 0.43038 -0.42313 1.26011 3.20295 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 27 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 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 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 603.6824198211 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 2.398e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 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 5 143.9946 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