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:.7863,-1.4405,-.3575;1.0677,-2.3143,-.7064;.3651,-1.593,.5257;1.525,1.5804,.6219;1.1172,-4.6762,-1.0788;-3.6664,.2469,.221;-.3742,-1.5133,2.0283;.1098,-1.82,2.7982;.7648,2.2925,.6421;.0128,1.9491,1.2241;-.6523,-.6048,2.2227;.4154,2.407,-.3228;1.4688,-3.8452,-1.4073;2.3389,-4.0439,-1.7606;2.446,.4609,.5249;1.9868,-.3119,.1162;-2.8709,.7651,.0788;-2.3699,.3358,-.6407;-1.1814,1.2438,1.9763;-1.552,1.7453,2.7088;-1.9163,1.0864,1.3129;-1.0609,-.1719,-1.7805;-.3689,-.7075,-1.3081;-1.278,-.641,-2.5904;-.0477,2.3502,-1.7273;-.642,3.034,-2.0468;-.4536,1.4774,-1.9193;3.2719,.6092,.0588; 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 613.7876417427 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 2.526e-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 0.058 sec Total time needed 0.066 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:.7863,-1.4405,-.3575;1.0677,-2.3143,-.7064;.3651,-1.593,.5257;1.525,1.5804,.6219;1.1172,-4.6762,-1.0788;-3.6664,.2469,.221;-.3742,-1.5133,2.0283;.1098,-1.82,2.7982;.7648,2.2925,.6421;.0128,1.9491,1.2241;-.6523,-.6048,2.2227;.4154,2.407,-.3228;1.4688,-3.8452,-1.4073;2.3389,-4.0439,-1.7606;2.446,.4609,.5249;1.9868,-.3119,.1162;-2.8709,.7651,.0788;-2.3699,.3358,-.6407;-1.1814,1.2438,1.9763;-1.552,1.7453,2.7088;-1.9163,1.0864,1.3129;-1.0609,-.1719,-1.7805;-.3689,-.7075,-1.3081;-1.278,-.641,-2.5904;-.0477,2.3502,-1.7273;-.642,3.034,-2.0468;-.4536,1.4774,-1.9193;3.2719,.6092,.0588; -686.93396462 613.78764174 -1300.72160636 -2157.10958915 856.38798279 -1369.65784742 682.72388280 2.00616660 44.999979558886 44.999979558886 89.999959117772 -45.144215232516 -4.027561998851 -49.171777231367 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 0.0000 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66.1281 66.3217 68.5601 68.9307 69.1408 69.4180 69.4857 69.8671 70.3070 72.1346 72.6841 72.7143 74.3901 75.8762 683.4829 684.7838 685.9341 686.8996 689.4084 690.9323 691.5828 693.2478 694.1291 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 -0.937606 0.479129 0.474663 0.504030 0.451631 0.448089 -0.858459 0.444045 -0.881596 0.495852 0.454647 0.499128 -0.830941 0.451567 -0.872035 0.473080 -0.869732 0.463676 -0.891560 0.459739 0.484124 -0.889796 0.478573 0.452821 -0.868255 0.457229 0.472348 0.455609 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 8.9376 0.5209 0.5253 0.4960 0.5484 0.5519 8.8585 0.5560 8.8816 0.5041 0.5454 0.5009 8.8309 0.5484 8.8720 0.5269 8.8697 0.5363 8.8916 0.5403 0.5159 8.8898 0.5214 0.5472 8.8683 0.5428 0.5277 0.5444 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5789 0.5394 0.1999 0.2340 0.7780 0.6382 0.7736 0.6767 0.1909 0.1224 0.7699 0.5928 0.6178 0.7765 0.1367 0.7728 0.6562 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010315774 -686.867279897414 -0.44866 0.36985 -0.07881 -2.10098 0.77426 -1.32672 -0.42746 0.09689 -0.33057 1.36955 3.48112 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:.7877,-1.4415,-.3567;1.0663,-2.3163,-.7053;.3644,-1.5921,.5262;1.5247,1.5813,.6209;1.1159,-4.6759,-1.0819;-3.6668,.2465,.224;-.3729,-1.5142,2.029;.1104,-1.8209,2.799;.7645,2.2932,.6415;.0121,1.951,1.2241;-.651,-.6054,2.2224;.4151,2.4083,-.3232;1.4704,-3.8454,-1.4061;2.3382,-4.0468,-1.7626;2.4455,.462,.5252;1.9874,-.3106,.1156;-2.8722,.7645,.0798;-2.3715,.3334,-.6389;-1.183,1.2436,1.9759;-1.5524,1.7453,2.7087;-1.9185,1.0875,1.3124;-1.0585,-.1712,-1.7808;-.3716,-.7116,-1.3066;-1.2771,-.6387,-2.5914;-.0468,2.3508,-1.7272;-.6396,3.0349,-2.0481;-.4518,1.4789,-1.9227;3.2732,.61,.061; 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 613.7092391378 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 2.524e-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 0.026 sec Total time needed 0.034 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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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:.7877,-1.4415,-.3567;1.0663,-2.3163,-.7053;.3644,-1.5921,.5262;1.5247,1.5813,.6209;1.1159,-4.6759,-1.0819;-3.6668,.2465,.224;-.3729,-1.5142,2.029;.1104,-1.8209,2.799;.7645,2.2932,.6415;.0121,1.951,1.2241;-.651,-.6054,2.2224;.4151,2.4083,-.3232;1.4704,-3.8454,-1.4061;2.3382,-4.0468,-1.7626;2.4455,.462,.5252;1.9874,-.3106,.1156;-2.8722,.7645,.0798;-2.3715,.3334,-.6389;-1.183,1.2436,1.9759;-1.5524,1.7453,2.7087;-1.9185,1.0875,1.3124;-1.0585,-.1712,-1.7808;-.3716,-.7116,-1.3066;-1.2771,-.6387,-2.5914;-.0468,2.3508,-1.7272;-.6396,3.0349,-2.0481;-.4518,1.4789,-1.9227;3.2732,.61,.061; 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 613.7092391378 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 2.524e-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 0.195 sec Total time needed 0.203 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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