Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1831,-1.5002,1.3029;-.3821,-.98,.1284;-.8321,-1.6899,2.2558;.8122,-2.703,1.0306;1.1559,-.492,1.7845;1.466,-.7214,2.6649;-2.7189,.8237,.6242;2.9483,.4973,-2.8658;-2.3065,1.6601,.2973;-1.8382,1.6632,-1.0227;.2766,2.0216,1.3933;.4207,2.5494,2.1805;-1.5136,1.8066,.844;.6107,1.114,1.5879;2.24,.4163,-2.2238;2.6057,-.1069,-1.4601;.9118,2.6923,-1.2874;1.5204,1.9968,-1.602;.8637,2.5899,-.3204;-3.2971,-.6461,1.2788;-3.5245,-1.2768,.5932;-2.5384,-1.0405,1.7333;-.3681,-.5208,-2.6692;-.4498,-1.0517,-1.8669;.5802,-.2922,-2.7015;-1.3471,1.748,-1.9659;-.4638,2.2355,-1.7682;-1.063,.8266,-2.2954;3.1359,-.9218,-.1432;2.9857,-1.8676,-.2259;2.5503,-.6688,.5955; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.2627030603 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 2.042e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1831,-1.5002,1.3029;-.3821,-.98,.1284;-.8321,-1.6899,2.2558;.8122,-2.703,1.0306;1.1559,-.492,1.7845;1.466,-.7214,2.6649;-2.7189,.8237,.6242;2.9483,.4973,-2.8658;-2.3065,1.6601,.2973;-1.8382,1.6632,-1.0227;.2766,2.0216,1.3933;.4207,2.5494,2.1805;-1.5136,1.8066,.844;.6107,1.114,1.5879;2.24,.4163,-2.2238;2.6057,-.1069,-1.4601;.9118,2.6923,-1.2874;1.5204,1.9968,-1.602;.8637,2.5899,-.3204;-3.2971,-.6461,1.2788;-3.5245,-1.2768,.5932;-2.5384,-1.0405,1.7333;-.3681,-.5208,-2.6692;-.4498,-1.0517,-1.8669;.5802,-.2922,-2.7015;-1.3471,1.748,-1.9659;-.4638,2.2355,-1.7682;-1.063,.8266,-2.2954;3.1359,-.9218,-.1432;2.9857,-1.8676,-.2259;2.5503,-.6688,.5955; -1010.56467457 1103.26270306 -2113.82737763 -3599.20445885 1485.37708122 -2014.97899697 1004.41432240 2.00612332 60.999956385117 60.999956385117 121.999912770235 -64.258665751295 -5.534245178597 -69.792910929892 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.1613 -10.8953 -10.8478 -10.5949 -10.5320 -10.4444 -10.4135 -10.2967 -10.2607 2.1815 3.0021 3.4606 3.5668 4.3481 4.4801 5.2010 5.8114 6.3628 6.6720 6.9932 7.5389 7.7734 8.1427 8.4687 8.8143 8.8529 9.1929 9.3364 9.5805 10.2403 10.8898 12.2512 13.2105 14.0958 15.2980 19.8661 21.0441 21.9970 22.6039 23.0207 23.2374 23.5196 23.5652 24.0074 24.0808 24.2998 24.7605 24.8621 25.3149 25.5316 26.0238 26.0798 26.6751 26.7813 27.0660 27.5388 27.6847 28.0288 28.5416 28.7226 29.0863 29.3547 29.6545 29.9462 30.5848 30.7510 31.0259 31.3790 31.7798 31.8778 32.0050 32.3130 32.5151 32.7936 32.9420 33.2251 33.4455 33.5262 33.7463 34.3635 34.9669 35.3456 35.8864 35.9573 36.0858 36.2729 36.5475 37.3839 37.5560 37.8395 37.9123 38.0943 38.6473 39.8403 40.4938 41.3161 41.9588 45.3883 45.9111 46.3604 46.6362 46.8248 46.9937 47.2764 47.6023 47.6944 47.7672 47.8231 47.8574 47.9962 48.0331 48.0837 48.1436 48.1975 48.2649 48.3409 48.4471 48.4890 48.5198 48.8852 49.1992 49.3652 49.5951 49.6703 50.0328 50.2492 50.5483 51.1482 51.4674 52.1244 52.3452 52.9294 53.2195 53.6529 53.9890 54.5264 54.5783 56.2305 56.5992 61.8062 66.2349 66.5808 66.7219 67.3255 67.5520 67.9490 68.8750 69.0921 69.4193 69.9972 71.1034 72.2123 72.3999 73.3057 73.3310 73.5938 73.8138 74.9104 75.2534 75.8305 77.1143 78.9747 83.5882 88.3333 89.2037 89.2244 270.6347 687.5788 688.8671 690.8477 692.2935 693.7212 694.3764 694.9549 695.5398 697.9942 890.5909 891.6615 899.7313 -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 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710984 -0.413705 -0.399194 -0.378346 -0.773956 0.443732 0.472896 0.435882 -0.906073 0.498083 -0.882706 0.433373 0.456596 0.485270 -0.887059 0.471114 -0.888858 0.453153 0.452604 -0.848891 0.430081 0.470074 -0.873210 0.455556 0.455170 -0.889874 0.483487 0.484243 -0.865149 0.442322 0.472400 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2890 9.4137 9.3992 9.3783 8.7740 0.5563 0.5271 0.5641 8.9061 0.5019 8.8827 0.5666 0.5434 0.5147 8.8871 0.5289 8.8889 0.5468 0.5474 8.8489 0.5699 0.5299 8.8732 0.5444 0.5448 8.8899 0.5165 0.5158 8.8651 0.5577 0.5276 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7110 -0.4137 -0.3992 -0.3783 -0.7740 0.4437 0.4729 0.4359 -0.9061 0.4981 -0.8827 0.4334 0.4566 0.4853 -0.8871 0.4711 -0.8889 0.4532 0.4526 -0.8489 0.4301 0.4701 -0.8732 0.4556 0.4552 -0.8899 0.4835 0.4842 -0.8651 0.4423 0.4724 3.6466 0.9913 1.0165 1.0320 1.8677 0.7821 0.8053 0.7920 1.6635 0.7723 1.6819 0.7948 0.8090 0.7839 1.6804 0.8040 1.6775 0.8147 0.8122 1.6994 0.7961 0.7917 1.6977 0.7987 0.8115 1.6908 0.7946 0.7962 1.6949 0.7918 0.7955 3.6466 0.9913 1.0165 1.0320 1.8677 0.7821 0.8053 0.7920 1.6635 0.7723 1.6819 0.7948 0.8090 0.7839 1.6804 0.8040 1.6775 0.8147 0.8122 1.6994 0.7961 0.7917 1.6977 0.7987 0.8115 1.6908 0.7946 0.7962 1.6949 0.7918 0.7955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8769 0.8932 0.9881 0.7822 0.7737 0.1485 0.1199 0.6393 0.1624 0.7896 0.2750 0.6933 0.4953 0.7918 0.1119 0.6283 0.1075 0.6158 0.1220 0.1150 0.1853 0.6902 0.7026 0.2368 0.7964 0.7013 0.7339 0.6951 0.2245 0.5578 0.5692 0.7798 0.6727 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013503594 -1010.463949071832 2.34167 -0.92167 1.42000 15.52747 -15.19316 0.33431 -10.17840 10.38981 0.21141 1.47406 3.74676 Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1815,-1.5003,1.3052;-.3832,-.9792,.1305;-.8338,-1.6872,2.2598;.8076,-2.7049,1.0335;1.1565,-.4934,1.7853;1.4672,-.7227,2.6656;-2.7184,.8227,.6235;2.9466,.4991,-2.8682;-2.3075,1.6595,.2967;-1.8371,1.6601,-1.0221;.2764,2.0207,1.3931;.422,2.5499,2.1794;-1.5143,1.8069,.843;.6159,1.1153,1.5864;2.2395,.4159,-2.2254;2.6096,-.1008,-1.4593;.9118,2.6923,-1.2877;1.5204,1.9968,-1.6017;.8631,2.5904,-.3208;-3.298,-.6477,1.2777;-3.5199,-1.2784,.5897;-2.5404,-1.0408,1.7347;-.3681,-.5209,-2.6676;-.449,-1.0522,-1.8656;.58,-.2927,-2.7009;-1.3474,1.7492,-1.9658;-.4645,2.2374,-1.7672;-1.0622,.8293,-2.2982;3.1343,-.9223,-.1443;2.9869,-1.8686,-.2281;2.5486,-.6719,.5956; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.1385434896 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 2.047e-02 Time for diagonalization 0.019 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1815,-1.5003,1.3052;-.3832,-.9792,.1305;-.8338,-1.6872,2.2598;.8076,-2.7049,1.0335;1.1565,-.4934,1.7853;1.4672,-.7227,2.6656;-2.7184,.8227,.6235;2.9466,.4991,-2.8682;-2.3075,1.6595,.2967;-1.8371,1.6601,-1.0221;.2764,2.0207,1.3931;.422,2.5499,2.1794;-1.5143,1.8069,.843;.6159,1.1153,1.5864;2.2395,.4159,-2.2254;2.6096,-.1008,-1.4593;.9118,2.6923,-1.2877;1.5204,1.9968,-1.6017;.8631,2.5904,-.3208;-3.298,-.6477,1.2777;-3.5199,-1.2784,.5897;-2.5404,-1.0408,1.7347;-.3681,-.5209,-2.6676;-.449,-1.0522,-1.8656;.58,-.2927,-2.7009;-1.3474,1.7492,-1.9658;-.4645,2.2374,-1.7672;-1.0622,.8293,-2.2982;3.1343,-.9223,-.1443;2.9869,-1.8686,-.2281;2.5486,-.6719,.5956; -1010.56462277 1103.13854349 -2113.70316626 -3598.96135412 1485.25818786 -2014.97624848 1004.41162572 2.00612597 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1796,-1.5003,1.3087;-.385,-.9787,.1337;-.8353,-1.6834,2.2655;.8015,-2.7074,1.0379;1.1581,-.4953,1.786;1.4695,-.7241,2.6662;-2.717,.821,.6214;2.9469,.5004,-2.8696;-2.3071,1.6587,.2964;-1.8388,1.6633,-1.0228;.2791,2.0207,1.3919;.4238,2.5502,2.1784;-1.5134,1.8055,.8421;.6146,1.1146,1.5872;2.2404,.4193,-2.2261;2.6075,-.1029,-1.4622;.9112,2.6938,-1.288;1.5201,1.9989,-1.6026;.863,2.5911,-.3213;-3.2987,-.65,1.2753;-3.5135,-1.2812,.5849;-2.5428,-1.041,1.7365;-.3668,-.5206,-2.6666;-.4478,-1.0524,-1.865;.5809,-.2921,-2.6996;-1.3476,1.7502,-1.9664;-.4646,2.2384,-1.7677;-1.0629,.8294,-2.2957;3.1333,-.9214,-.1456;2.9901,-1.8684,-.2308;2.5461,-.6746,.5948; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.9482333283 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 2.046e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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 4 211.8008096 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H H O H H O H H O H H O H H 4.2878 9.4143 9.4003 9.3782 8.7740 0.5563 0.5271 0.5641 8.9056 0.5020 8.8825 0.5665 0.5434 0.5148 8.8871 0.5288 8.8889 0.5468 0.5474 8.8485 0.5701 0.5301 8.8733 0.5446 0.5449 8.8898 0.5165 0.5158 8.8656 0.5580 0.5272 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7122 -0.4143 -0.4003 -0.3782 -0.7740 0.4437 0.4729 0.4359 -0.9056 0.4980 -0.8825 0.4335 0.4566 0.4852 -0.8871 0.4712 -0.8889 0.4532 0.4526 -0.8485 0.4299 0.4699 -0.8733 0.4554 0.4551 -0.8898 0.4835 0.4842 -0.8656 0.4420 0.4728 3.6452 0.9905 1.0152 1.0324 1.8678 0.7821 0.8055 0.7920 1.6641 0.7722 1.6822 0.7947 0.8090 0.7840 1.6804 0.8038 1.6775 0.8146 0.8122 1.7000 0.7962 0.7918 1.6973 0.7988 0.8115 1.6911 0.7945 0.7963 1.6940 0.7918 0.7953 3.6452 0.9905 1.0152 1.0324 1.8678 0.7821 0.8055 0.7920 1.6641 0.7722 1.6822 0.7947 0.8090 0.7840 1.6804 0.8038 1.6775 0.8146 0.8122 1.7000 0.7962 0.7918 1.6973 0.7988 0.8115 1.6911 0.7945 0.7963 1.6940 0.7918 0.7953 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8762 0.8918 0.9890 0.7820 0.7737 0.1479 0.1207 0.6394 0.1625 0.7895 0.2753 0.6936 0.4949 0.7917 0.1115 0.6290 0.1076 0.6159 0.1220 0.1150 0.1850 0.6902 0.7025 0.2369 0.7966 0.7016 0.7343 0.6951 0.2239 0.5576 0.5700 0.7805 0.6716 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013498450 -1010.463957067143 2.39786 -0.95740 1.44047 15.52139 -15.18093 0.34045 -10.24278 10.44277 0.20000 1.49360 3.79644 Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1771,-1.5011,1.3138;-.3884,-.9802,.1389;-.8365,-1.679,2.2732;.7937,-2.711,1.0447;1.1597,-.4981,1.7866;1.4728,-.7261,2.6664;-2.7184,.8217,.6212;2.9472,.5032,-2.8708;-2.3056,1.6582,.2962;-1.8385,1.6642,-1.0228;.2814,2.0207,1.3908;.4261,2.5499,2.1772;-1.5124,1.803,.8429;.616,1.1142,1.5863;2.2411,.422,-2.2266;2.6077,-.1011,-1.4633;.9101,2.6959,-1.2886;1.5194,2.0023,-1.6059;.864,2.5911,-.3219;-3.2987,-.6529,1.2699;-3.505,-1.2856,.5787;-2.5449,-1.0407,1.7375;-.3659,-.5208,-2.6655;-.4467,-1.051,-1.8628;.5815,-.2903,-2.6987;-1.3478,1.7507,-1.9671;-.4642,2.2385,-1.7697;-1.0638,.8296,-2.2953;3.1315,-.9214,-.1467;2.99,-1.8682,-.234;2.5418,-.6759,.5922; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.7579240001 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 2.046e-02 Time for diagonalization 0.021 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 0.034 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1771,-1.5011,1.3138;-.3884,-.9802,.1389;-.8365,-1.679,2.2732;.7937,-2.711,1.0447;1.1597,-.4981,1.7866;1.4728,-.7261,2.6664;-2.7184,.8217,.6212;2.9472,.5032,-2.8708;-2.3056,1.6582,.2962;-1.8385,1.6642,-1.0228;.2814,2.0207,1.3908;.4261,2.5499,2.1772;-1.5124,1.803,.8429;.616,1.1142,1.5863;2.2411,.422,-2.2266;2.6077,-.1011,-1.4633;.9101,2.6959,-1.2886;1.5194,2.0023,-1.6059;.864,2.5911,-.3219;-3.2987,-.6529,1.2699;-3.505,-1.2856,.5787;-2.5449,-1.0407,1.7375;-.3659,-.5208,-2.6655;-.4467,-1.051,-1.8628;.5815,-.2903,-2.6987;-1.3478,1.7507,-1.9671;-.4642,2.2385,-1.7697;-1.0638,.8296,-2.2953;3.1315,-.9214,-.1467;2.99,-1.8682,-.234;2.5418,-.6759,.5922; -1010.56450226 1102.75792400 -2113.32242626 -3598.19596234 1484.87353607 -2014.97221996 1004.40771770 2.00612977 60.999960637771 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-11.1581 -10.9054 -10.8545 -10.5954 -10.5335 -10.4511 -10.4199 -10.2950 -10.2616 2.1747 2.9963 3.4576 3.5600 4.3339 4.4782 5.1938 5.8015 6.3616 6.6693 6.9999 7.5425 7.7664 8.1361 8.4592 8.8037 8.8479 9.1778 9.3331 9.5664 10.2272 10.8911 12.2561 13.2052 14.0812 15.2902 19.8673 21.0340 21.9838 22.5988 23.0204 23.2321 23.5151 23.5588 24.0030 24.0761 24.3013 24.7664 24.8617 25.3161 25.5338 26.0204 26.0702 26.6790 26.7740 27.0674 27.5364 27.6758 28.0336 28.5469 28.7333 29.0864 29.3642 29.6521 29.9447 30.5702 30.7454 31.0434 31.3803 31.7696 31.8612 32.0001 32.3009 32.4980 32.7849 32.9363 33.2252 33.4355 33.5403 33.7520 34.3787 34.9757 35.3454 35.8822 35.9252 36.0848 36.2601 36.5448 37.3711 37.5468 37.8243 37.9048 38.0645 38.6586 39.8212 40.4891 41.3220 41.9569 45.3927 45.9062 46.3454 46.6251 46.8197 46.9839 47.2807 47.5946 47.6895 47.7608 47.8185 47.8512 47.9843 48.0243 48.0730 48.1403 48.1894 48.2642 48.3346 48.4452 48.4811 48.5192 48.8886 49.1839 49.3650 49.5759 49.6671 50.0170 50.2527 50.5363 51.1423 51.4701 52.1265 52.3384 52.9188 53.2273 53.6436 53.9860 54.5245 54.5750 56.2531 56.5630 61.8051 66.2144 66.5792 66.7335 67.2758 67.5725 67.9454 68.8443 69.0893 69.4022 69.9686 71.1065 72.1946 72.3740 73.3070 73.3477 73.6089 73.7896 74.8339 75.2076 75.8190 77.0839 78.9712 83.5781 88.3123 89.1721 89.2153 270.6032 687.5864 688.8520 690.8313 692.2843 693.7144 694.3520 694.9466 695.5147 697.9777 890.5615 891.6562 899.7170 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 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.711840 -0.414463 -0.400504 -0.377818 -0.773906 0.443766 0.473013 0.435947 -0.905607 0.498098 -0.882326 0.433581 0.456706 0.485128 -0.887145 0.471224 -0.888916 0.453231 0.452709 -0.848421 0.429992 0.469845 -0.873280 0.455240 0.455036 -0.889680 0.483545 0.484116 -0.865832 0.441812 0.473071 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2882 9.4145 9.4005 9.3778 8.7739 0.5562 0.5270 0.5641 8.9056 0.5019 8.8823 0.5664 0.5433 0.5149 8.8871 0.5288 8.8889 0.5468 0.5473 8.8484 0.5700 0.5302 8.8733 0.5448 0.5450 8.8897 0.5165 0.5159 8.8658 0.5582 0.5269 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7118 -0.4145 -0.4005 -0.3778 -0.7739 0.4438 0.4730 0.4359 -0.9056 0.4981 -0.8823 0.4336 0.4567 0.4851 -0.8871 0.4712 -0.8889 0.4532 0.4527 -0.8484 0.4300 0.4698 -0.8733 0.4552 0.4550 -0.8897 0.4835 0.4841 -0.8658 0.4418 0.4731 3.6456 0.9902 1.0148 1.0329 1.8680 0.7821 0.8053 0.7920 1.6641 0.7721 1.6824 0.7946 0.8089 0.7841 1.6803 0.8039 1.6776 0.8146 0.8121 1.7001 0.7962 0.7918 1.6971 0.7989 0.8117 1.6912 0.7945 0.7964 1.6936 0.7917 0.7951 3.6456 0.9902 1.0148 1.0329 1.8680 0.7821 0.8053 0.7920 1.6641 0.7721 1.6824 0.7946 0.8089 0.7841 1.6803 0.8039 1.6776 0.8146 0.8121 1.7001 0.7962 0.7918 1.6971 0.7989 0.8117 1.6912 0.7945 0.7964 1.6936 0.7917 0.7951 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8759 0.8916 0.9900 0.7820 0.7737 0.1476 0.1212 0.6393 0.1624 0.7895 0.2753 0.6937 0.4948 0.7916 0.1113 0.6294 0.1076 0.6158 0.1219 0.1151 0.1851 0.6902 0.7024 0.2370 0.7965 0.7018 0.7345 0.6951 0.2236 0.5575 0.5704 0.7808 0.6708 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013495439 -1010.463958650484 2.43262 -0.98491 1.44771 15.52744 -15.18012 0.34732 -10.29766 10.49017 0.19251 1.50118 3.81571 Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1771,-1.5011,1.3138;-.3884,-.9802,.1389;-.8365,-1.679,2.2732;.7937,-2.711,1.0447;1.1597,-.4981,1.7866;1.4728,-.7261,2.6664;-2.7184,.8217,.6212;2.9472,.5032,-2.8708;-2.3056,1.6582,.2962;-1.8385,1.6642,-1.0228;.2814,2.0207,1.3908;.4261,2.5499,2.1772;-1.5124,1.803,.8429;.616,1.1142,1.5863;2.2411,.422,-2.2266;2.6077,-.1011,-1.4633;.9101,2.6959,-1.2886;1.5194,2.0023,-1.6059;.864,2.5911,-.3219;-3.2987,-.6529,1.2699;-3.505,-1.2856,.5787;-2.5449,-1.0407,1.7375;-.3659,-.5208,-2.6655;-.4467,-1.051,-1.8628;.5815,-.2903,-2.6987;-1.3478,1.7507,-1.9671;-.4642,2.2385,-1.7697;-1.0638,.8296,-2.2953;3.1315,-.9214,-.1467;2.99,-1.8682,-.234;2.5418,-.6759,.5922; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.7579240001 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 2.046e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 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