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:.4089,-1.1907,1.1297;-.0008,-.9422,-.1792;-.3185,-2.2658,1.6563;1.784,-1.5572,1.1065;.215,.0275,1.9067;.2974,-.1429,2.8488;-1.2567,1.128,1.3987;.1664,.6404,-2.6904;-1.8302,1.7606,.9281;-.8523,2.5066,.0386;-2.9279,-2.1618,.2729;-3.4299,-2.0613,1.0869;-2.3367,1.2205,.2912;-2.0271,-2.3648,.5603;-.5642,1.282,-2.5142;-1.3167,.7595,-2.1903;3.2146,-.1008,-.6552;4.1569,-.277,-.6439;2.7997,-.7332,-.0386;-2.8634,.158,-1.099;-2.8663,-.7337,-.6771;-3.7317,.2785,-1.4896;1.9176,2.0085,.6832;2.5063,1.4367,.1607;1.4642,1.3943,1.286;-.1163,2.8092,-.6162;.7649,2.5598,-.1572;-.2469,2.1962,-1.4683;1.4015,-.5435,-2.8232;2.1218,-.3149,-2.2155;.9849,-1.3014,-2.4045; 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 1110.9682530277 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 2.071e-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 0.009 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 4 211.8008096 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:.4089,-1.1907,1.1297;-.0008,-.9422,-.1792;-.3185,-2.2658,1.6563;1.784,-1.5572,1.1065;.215,.0275,1.9067;.2974,-.1429,2.8488;-1.2567,1.128,1.3987;.1664,.6404,-2.6904;-1.8302,1.7606,.9281;-.8523,2.5066,.0386;-2.9279,-2.1618,.2729;-3.4299,-2.0613,1.0869;-2.3367,1.2205,.2912;-2.0271,-2.3648,.5603;-.5642,1.282,-2.5142;-1.3167,.7595,-2.1903;3.2146,-.1008,-.6552;4.1569,-.277,-.6439;2.7997,-.7332,-.0386;-2.8634,.158,-1.099;-2.8663,-.7337,-.6771;-3.7317,.2785,-1.4896;1.9176,2.0085,.6832;2.5063,1.4367,.1607;1.4642,1.3943,1.286;-.1163,2.8092,-.6162;.7649,2.5598,-.1572;-.2469,2.1962,-1.4683;1.4015,-.5435,-2.8232;2.1218,-.3149,-2.2155;.9849,-1.3014,-2.4045; -1010.56324588 1110.96825303 -2121.53149890 -3614.82413676 1493.29263786 -2014.95898326 1004.39573738 2.00614052 61.000049894279 61.000049894279 122.000099788558 -64.254121033155 -5.531707110766 -69.785828143922 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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-11.1276 -10.9217 -10.8183 -10.5967 -10.4351 -10.3414 -10.3103 -10.1466 -10.0843 2.2564 2.7880 3.5643 3.6871 4.1478 4.7945 5.6272 5.8090 6.0992 6.6760 7.0577 7.2842 7.6147 8.0652 8.2232 8.7441 9.0046 9.2325 9.5292 9.7512 10.1826 10.8039 12.6577 13.3490 13.8614 15.3803 19.9925 21.1243 22.5493 22.7351 22.8862 23.1168 23.5848 23.7129 24.1895 24.4710 24.6146 24.8073 25.0730 25.4771 25.7875 25.9397 26.3284 26.4970 26.8151 27.0831 27.3047 27.4473 28.0847 28.3296 28.6029 28.8674 29.2689 29.8375 29.9960 30.2766 30.5375 31.0324 31.1910 31.6045 31.7475 32.0435 32.3065 32.6403 32.8883 32.9062 33.2481 33.5009 33.7381 33.9804 34.6102 34.7203 34.8598 35.6693 36.1905 36.4615 36.7658 37.1997 37.3470 37.4521 37.7241 38.2681 38.7061 39.2875 39.9518 40.1348 41.1365 41.8777 45.2992 46.1043 46.4465 46.7749 46.8446 46.9244 47.4185 47.5842 47.5875 47.6832 47.8340 47.9530 48.0388 48.0566 48.1418 48.2102 48.2533 48.4415 48.5225 48.5940 48.6145 48.6872 49.0450 49.2230 49.3249 49.5968 49.6801 49.7599 50.2468 51.1999 51.2409 52.0017 52.2261 52.5743 53.1308 53.3171 53.8751 54.2201 54.3015 54.9705 55.7204 56.7813 62.7376 65.4430 66.1487 66.3208 66.7056 67.8549 68.0436 68.5450 68.7704 69.1588 69.7017 71.6227 72.6247 72.6587 72.8055 73.4118 73.7221 73.9217 74.4860 75.0395 75.1541 77.6103 78.9616 84.3521 87.7059 89.1165 89.3589 270.6103 687.4293 688.8773 690.1489 692.7626 693.6731 693.9642 694.7041 695.4823 698.0683 890.7175 891.2228 899.2609 -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 0.709188 -0.409595 -0.398015 -0.411281 -0.747396 0.441718 0.462141 0.469710 -0.892065 0.483082 -0.850208 0.429694 0.452093 0.475894 -0.901063 0.455044 -0.872081 0.440371 0.477771 -0.876690 0.473569 0.432401 -0.885497 0.455761 0.459879 -0.890512 0.489344 0.494561 -0.853580 0.452080 0.433681 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 4.2908 9.4096 9.3980 9.4113 8.7474 0.5583 0.5379 0.5303 8.8921 0.5169 8.8502 0.5703 0.5479 0.5241 8.9011 0.5450 8.8721 0.5596 0.5222 8.8767 0.5264 0.5676 8.8855 0.5442 0.5401 8.8905 0.5107 0.5054 8.8536 0.5479 0.5663 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 0.7092 -0.4096 -0.3980 -0.4113 -0.7474 0.4417 0.4621 0.4697 -0.8921 0.4831 -0.8502 0.4297 0.4521 0.4759 -0.9011 0.4550 -0.8721 0.4404 0.4778 -0.8767 0.4736 0.4324 -0.8855 0.4558 0.4599 -0.8905 0.4893 0.4946 -0.8536 0.4521 0.4337 3.6469 0.9902 1.0160 1.0026 1.8911 0.7826 0.8029 0.8081 1.6785 0.7949 1.6941 0.7965 0.8176 0.7836 1.6679 0.8075 1.6943 0.7893 0.7866 1.6878 0.7996 0.7944 1.6854 0.8105 0.8040 1.6912 0.7891 0.7776 1.6960 0.8104 0.8011 3.6469 0.9902 1.0160 1.0026 1.8911 0.7826 0.8029 0.8081 1.6785 0.7949 1.6941 0.7965 0.8176 0.7836 1.6679 0.8075 1.6943 0.7893 0.7866 1.6878 0.7996 0.7944 1.6854 0.8105 0.8040 1.6912 0.7891 0.7776 1.6960 0.8104 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9100 0.9120 0.8460 0.8739 0.1177 0.7744 0.1040 0.6937 0.6393 0.1662 0.2408 0.6867 0.5541 0.7968 0.7062 0.1526 0.1276 0.7098 0.2671 0.7866 0.6601 0.1113 0.6414 0.7922 0.6991 0.6985 0.2285 0.5593 0.5083 0.7119 0.7825 0 1 0 2 0 3 0 4 3 18 4 5 4 6 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013688718 -1010.463079143951 -4.58569 4.25871 -0.32699 11.98295 -12.50610 -0.52315 -8.76703 9.31960 0.55257 0.82822 2.10516 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:.4082,-1.1899,1.128;.0016,-.938,-.1819;-.3226,-2.2656,1.6496;1.7828,-1.5586,1.1088;.2126,.0272,1.9071;.2954,-.1436,2.8484;-1.2574,1.1268,1.3984;.1688,.6429,-2.6889;-1.8298,1.7601,.9282;-.8515,2.5057,.0391;-2.925,-2.1625,.275;-3.4248,-2.0591,1.0876;-2.336,1.2214,.2897;-2.0245,-2.3617,.5639;-.5643,1.2823,-2.5142;-1.3159,.7587,-2.1901;3.2123,-.1035,-.6553;4.1553,-.2786,-.6427;2.7988,-.7323,-.0341;-2.8622,.156,-1.0979;-2.8653,-.7345,-.6751;-3.7304,.2771,-1.4873;1.9175,2.0086,.6831;2.5076,1.4356,.1633;1.4635,1.3962,1.2879;-.1161,2.8087,-.616;.7654,2.5535,-.1611;-.2526,2.2013,-1.4712;1.3997,-.5424,-2.825;2.1222,-.3151,-2.218;.9848,-1.3016,-2.407; 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 1111.2390751886 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 2.073e-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 0.009 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 4 211.8008096 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:.4082,-1.1899,1.128;.0016,-.938,-.1819;-.3226,-2.2656,1.6496;1.7828,-1.5586,1.1088;.2126,.0272,1.9071;.2954,-.1436,2.8484;-1.2574,1.1268,1.3984;.1688,.6429,-2.6889;-1.8298,1.7601,.9282;-.8515,2.5057,.0391;-2.925,-2.1625,.275;-3.4248,-2.0591,1.0876;-2.336,1.2214,.2897;-2.0245,-2.3617,.5639;-.5643,1.2823,-2.5142;-1.3159,.7587,-2.1901;3.2123,-.1035,-.6553;4.1553,-.2786,-.6427;2.7988,-.7323,-.0341;-2.8622,.156,-1.0979;-2.8653,-.7345,-.6751;-3.7304,.2771,-1.4873;1.9175,2.0086,.6831;2.5076,1.4356,.1633;1.4635,1.3962,1.2879;-.1161,2.8087,-.616;.7654,2.5535,-.1611;-.2526,2.2013,-1.4712;1.3997,-.5424,-2.825;2.1222,-.3151,-2.218;.9848,-1.3016,-2.407; -1010.56334714 1111.23907519 -2121.80242232 -3615.35988417 1493.55746184 -2014.96416321 1004.40081608 2.00613553 61.000064257322 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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:.4063,-1.1868,1.1248;.0085,-.9261,-.1871;-.3323,-2.265,1.633;1.7795,-1.5596,1.1158;.2063,.0268,1.9091;.2903,-.1456,2.8492;-1.258,1.1277,1.3992;.1674,.6427,-2.6944;-1.8299,1.7595,.9272;-.8525,2.5042,.0369;-2.9174,-2.1626,.2804;-3.4139,-2.0543,1.0914;-2.3348,1.2197,.2885;-2.0172,-2.3572,.5716;-.5646,1.2831,-2.5159;-1.3169,.7605,-2.192;3.2093,-.1082,-.6526;4.1523,-.2855,-.6369;2.7932,-.736,-.0323;-2.8601,.1528,-1.0956;-2.8599,-.7365,-.6719;-3.7288,.2722,-1.4823;1.9173,2.0087,.6825;2.5046,1.4335,.1616;1.4625,1.3987,1.2898;-.1159,2.8066,-.6172;.7642,2.5582,-.1559;-.2461,2.193,-1.4685;1.3991,-.5375,-2.8302;2.1213,-.3131,-2.2204;.9844,-1.2988,-2.4155; 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 1111.8496843255 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 2.072e-02 Time for diagonalization 0.018 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 0.031 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 4.2885 9.4106 9.3985 9.4108 8.7478 0.5582 0.5376 0.5299 8.8926 0.5171 8.8519 0.5709 0.5479 0.5235 8.9013 0.5450 8.8720 0.5598 0.5220 8.8769 0.5263 0.5676 8.8848 0.5442 0.5405 8.8907 0.5106 0.5054 8.8531 0.5479 0.5662 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 0.7115 -0.4106 -0.3985 -0.4108 -0.7478 0.4418 0.4624 0.4701 -0.8926 0.4829 -0.8519 0.4291 0.4521 0.4765 -0.9013 0.4550 -0.8720 0.4402 0.4780 -0.8769 0.4737 0.4324 -0.8848 0.4558 0.4595 -0.8907 0.4894 0.4946 -0.8531 0.4521 0.4338 3.6436 0.9892 1.0167 1.0036 1.8905 0.7824 0.8028 0.8077 1.6780 0.7950 1.6927 0.7968 0.8177 0.7842 1.6677 0.8074 1.6943 0.7895 0.7864 1.6875 0.7998 0.7944 1.6861 0.8105 0.8041 1.6907 0.7889 0.7776 1.6968 0.8101 0.8009 3.6436 0.9892 1.0167 1.0036 1.8905 0.7824 0.8028 0.8077 1.6780 0.7950 1.6927 0.7968 0.8177 0.7842 1.6677 0.8074 1.6943 0.7895 0.7864 1.6875 0.7998 0.7944 1.6861 0.8105 0.8041 1.6907 0.7889 0.7776 1.6968 0.8101 0.8009 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9089 0.9074 0.8470 0.8742 0.1174 0.7743 0.1044 0.6932 0.6383 0.1667 0.2410 0.6862 0.5541 0.7975 0.7025 0.1533 0.1283 0.7101 0.2676 0.7868 0.6600 0.1114 0.6409 0.7921 0.6989 0.6996 0.2282 0.5595 0.5077 0.7121 0.7825 0 1 0 2 0 3 0 4 3 18 4 5 4 6 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013712339 -1010.463125418362 -4.54907 4.25640 -0.29266 11.95108 -12.47164 -0.52055 -8.70023 9.27149 0.57126 0.82642 2.10059 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:.4045,-1.1841,1.1239;.0135,-.9171,-.1887;-.3389,-2.2641,1.6228;1.7767,-1.5591,1.1208;.2024,.0267,1.9117;.2876,-.1474,2.8515;-1.2586,1.1284,1.4002;.1684,.6436,-2.6954;-1.8304,1.7591,.9264;-.8516,2.5032,.0371;-2.9127,-2.1621,.2836;-3.4089,-2.0513,1.0953;-2.3345,1.2178,.2882;-2.0121,-2.3566,.5754;-.5646,1.283,-2.5169;-1.3162,.7596,-2.1928;3.2076,-.1106,-.6509;4.1501,-.2897,-.6338;2.7894,-.7396,-.0332;-2.8589,.1514,-1.0946;-2.8558,-.7381,-.6708;-3.7288,.269,-1.4796;1.9174,2.0083,.6831;2.504,1.4323,.1624;1.4628,1.3994,1.2912;-.1155,2.8057,-.6176;.7649,2.5549,-.1583;-.2483,2.1946,-1.4705;1.4005,-.5346,-2.8344;2.1202,-.3114,-2.2214;.9842,-1.2965,-2.4224; 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 1112.1943307598 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 2.071e-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 0.009 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 4 211.8008096 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:.4045,-1.1841,1.1239;.0135,-.9171,-.1887;-.3389,-2.2641,1.6228;1.7767,-1.5591,1.1208;.2024,.0267,1.9117;.2876,-.1474,2.8515;-1.2586,1.1284,1.4002;.1684,.6436,-2.6954;-1.8304,1.7591,.9264;-.8516,2.5032,.0371;-2.9127,-2.1621,.2836;-3.4089,-2.0513,1.0953;-2.3345,1.2178,.2882;-2.0121,-2.3566,.5754;-.5646,1.283,-2.5169;-1.3162,.7596,-2.1928;3.2076,-.1106,-.6509;4.1501,-.2897,-.6338;2.7894,-.7396,-.0332;-2.8589,.1514,-1.0946;-2.8558,-.7381,-.6708;-3.7288,.269,-1.4796;1.9174,2.0083,.6831;2.504,1.4323,.1624;1.4628,1.3994,1.2912;-.1155,2.8057,-.6176;.7649,2.5549,-.1583;-.2483,2.1946,-1.4705;1.4005,-.5346,-2.8344;2.1202,-.3114,-2.2214;.9842,-1.2965,-2.4224; -1010.56370252 1112.19433076 -2122.75803328 -3617.24919225 1494.49115896 -2014.96734521 1004.40364268 2.00613305 61.000114180427 61.000114180427 122.000228360853 -64.255171958237 -5.532080377379 -69.787252335616 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 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-11.7881 -11.4185 -11.1506 -10.9308 -10.8014 -10.5747 -10.4480 -10.3346 -10.2996 -10.1646 -10.0894 2.2657 2.7999 3.5578 3.7393 4.1410 4.7970 5.6213 5.8714 6.1511 6.6823 7.0298 7.2876 7.5981 8.0454 8.2361 8.7745 9.0086 9.2341 9.5471 9.7691 10.2086 10.7828 12.6213 13.3215 13.8217 15.3151 19.9868 21.1310 22.5379 22.7334 22.8715 23.1350 23.6178 23.6934 24.1828 24.4685 24.6144 24.7920 25.0529 25.4647 25.7759 25.9292 26.3430 26.5416 26.8116 27.0906 27.2995 27.4317 28.0973 28.3331 28.6015 28.8524 29.2897 29.8353 29.9711 30.2797 30.5675 31.0474 31.2234 31.6584 31.7688 32.0896 32.3379 32.6633 32.9137 32.9854 33.2210 33.4531 33.7569 33.9966 34.6000 34.7249 34.8709 35.7190 36.1859 36.4469 36.7806 37.2118 37.3633 37.4533 37.7369 38.2559 38.6829 39.2931 39.9895 40.1506 41.2043 41.8275 45.2505 46.1170 46.3927 46.7796 46.8556 46.9150 47.4034 47.5780 47.5938 47.6824 47.8334 47.9642 48.0416 48.0522 48.1562 48.2094 48.2598 48.4488 48.5164 48.5878 48.6133 48.6922 49.0346 49.1688 49.2694 49.6058 49.6644 49.8014 50.2555 51.2215 51.2462 52.0199 52.2210 52.5609 53.1321 53.3539 53.8899 54.2410 54.3403 54.9487 55.6995 56.7538 62.6879 65.5733 66.2226 66.3346 66.7169 67.8033 68.1200 68.5041 68.7725 69.1423 69.7358 71.5846 72.6575 72.7684 73.0653 73.3520 73.6818 73.9999 74.5745 74.9971 75.2136 77.6617 79.0254 84.3149 87.6886 89.1314 89.2727 270.5378 687.5641 688.8806 690.1967 692.7752 693.6733 693.9886 694.7627 695.5057 698.1030 890.6780 891.1839 899.2190 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 0.711387 -0.410576 -0.398589 -0.410574 -0.747626 0.441776 0.462427 0.470064 -0.892752 0.482944 -0.852648 0.428798 0.452085 0.476813 -0.901350 0.455054 -0.871877 0.440206 0.477991 -0.877015 0.473743 0.432411 -0.884370 0.455895 0.459553 -0.890826 0.489327 0.494709 -0.852763 0.452128 0.433654 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 4.2886 9.4106 9.3986 9.4106 8.7476 0.5582 0.5376 0.5299 8.8928 0.5171 8.8526 0.5712 0.5479 0.5232 8.9013 0.5449 8.8719 0.5598 0.5220 8.8770 0.5263 0.5676 8.8844 0.5441 0.5404 8.8908 0.5107 0.5053 8.8528 0.5479 0.5663 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 0.7114 -0.4106 -0.3986 -0.4106 -0.7476 0.4418 0.4624 0.4701 -0.8928 0.4829 -0.8526 0.4288 0.4521 0.4768 -0.9013 0.4551 -0.8719 0.4402 0.4780 -0.8770 0.4737 0.4324 -0.8844 0.4559 0.4596 -0.8908 0.4893 0.4947 -0.8528 0.4521 0.4337 3.6438 0.9891 1.0171 1.0039 1.8905 0.7825 0.8028 0.8077 1.6778 0.7950 1.6919 0.7971 0.8177 0.7844 1.6676 0.8074 1.6943 0.7894 0.7863 1.6875 0.7998 0.7944 1.6866 0.8104 0.8039 1.6906 0.7890 0.7775 1.6972 0.8101 0.8009 3.6438 0.9891 1.0171 1.0039 1.8905 0.7825 0.8028 0.8077 1.6778 0.7950 1.6919 0.7971 0.8177 0.7844 1.6676 0.8074 1.6943 0.7894 0.7863 1.6875 0.7998 0.7944 1.6866 0.8104 0.8039 1.6906 0.7890 0.7775 1.6972 0.8101 0.8009 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9091 0.9055 0.8477 0.8747 0.1171 0.7743 0.1045 0.6931 0.6381 0.1669 0.2411 0.6859 0.5540 0.7977 0.7008 0.1535 0.1285 0.7101 0.2676 0.7868 0.6603 0.1114 0.6406 0.7921 0.6989 0.7001 0.2282 0.5595 0.5076 0.7122 0.7828 0 1 0 2 0 3 0 4 3 18 4 5 4 6 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013720686 -1010.463150782099 -4.53505 4.25157 -0.28348 11.91819 -12.44658 -0.52840 -8.68332 9.25782 0.57450 0.83043 2.11078 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:.3983,-1.1742,1.1233;.0288,-.8867,-.1904;-.3602,-2.2589,1.5936;1.7665,-1.5583,1.137;.1916,.0271,1.9224;.2811,-.1532,2.8615;-1.2613,1.1285,1.4033;.1699,.6485,-2.7016;-1.8316,1.7576,.9249;-.8513,2.4999,.036;-2.8991,-2.1625,.2924;-3.3968,-2.0437,1.1051;-2.3329,1.2136,.2865;-1.997,-2.3542,.5872;-.5655,1.2849,-2.5211;-1.3143,.7581,-2.196;3.2002,-.1215,-.6501;4.1425,-.2996,-.63;2.7829,-.7463,-.0279;-2.854,.1449,-1.0922;-2.8468,-.7444,-.6663;-3.727,.26,-1.4726;1.9187,2.0054,.6837;2.5025,1.4249,.165;1.4653,1.4018,1.2966;-.1151,2.803,-.6185;.7655,2.5488,-.1617;-.2511,2.196,-1.4749;1.4038,-.5256,-2.8484;2.1181,-.307,-2.2287;.9863,-1.292,-2.4459; 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 1113.1672238781 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 2.065e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.023 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:.3983,-1.1742,1.1233;.0288,-.8867,-.1904;-.3602,-2.2589,1.5936;1.7665,-1.5583,1.137;.1916,.0271,1.9224;.2811,-.1532,2.8615;-1.2613,1.1285,1.4033;.1699,.6485,-2.7016;-1.8316,1.7576,.9249;-.8513,2.4999,.036;-2.8991,-2.1625,.2924;-3.3968,-2.0437,1.1051;-2.3329,1.2136,.2865;-1.997,-2.3542,.5872;-.5655,1.2849,-2.5211;-1.3143,.7581,-2.196;3.2002,-.1215,-.6501;4.1425,-.2996,-.63;2.7829,-.7463,-.0279;-2.854,.1449,-1.0922;-2.8468,-.7444,-.6663;-3.727,.26,-1.4726;1.9187,2.0054,.6837;2.5025,1.4249,.165;1.4653,1.4018,1.2966;-.1151,2.803,-.6185;.7655,2.5488,-.1617;-.2511,2.196,-1.4749;1.4038,-.5256,-2.8484;2.1181,-.307,-2.2287;.9863,-1.292,-2.4459; -1010.56406977 1113.16722388 -2123.73129365 -3619.20207644 1495.47078279 -2014.96172668 1004.39765691 2.00613941 61.000187466426 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-11.1636 -10.9406 -10.7753 -10.5395 -10.4577 -10.3321 -10.2858 -10.1705 -10.0972 2.2700 2.8058 3.5481 3.7537 4.1293 4.7905 5.6146 5.8986 6.1848 6.6922 7.0249 7.2884 7.5878 8.0384 8.2504 8.7917 9.0106 9.2441 9.5515 9.7834 10.2088 10.7921 12.6308 13.3195 13.7917 15.2954 19.9934 21.1374 22.5229 22.7382 22.8573 23.1649 23.6327 23.6848 24.1767 24.4699 24.6032 24.7817 25.0205 25.4594 25.7707 25.9164 26.3182 26.5473 26.8145 27.0781 27.2885 27.4197 28.1016 28.3222 28.6089 28.8448 29.3061 29.8417 29.9326 30.2829 30.5959 31.0514 31.2205 31.7062 31.7838 32.1104 32.3524 32.6790 32.9334 33.0788 33.2062 33.4167 33.7721 34.0038 34.5948 34.7297 34.9120 35.7735 36.1666 36.4296 36.7874 37.2247 37.3690 37.4511 37.7587 38.2326 38.6571 39.2953 40.0080 40.1882 41.2388 41.7796 45.2377 46.1552 46.3992 46.7883 46.8738 46.9214 47.3920 47.5996 47.6071 47.6866 47.8350 47.9899 48.0459 48.0641 48.1671 48.2126 48.2705 48.4643 48.5107 48.5741 48.6155 48.7067 49.0318 49.1720 49.2443 49.6166 49.6449 49.8284 50.2672 51.2358 51.2628 52.0376 52.2213 52.5513 53.1355 53.3927 53.9128 54.2551 54.3780 54.9420 55.6882 56.7827 62.7300 65.6467 66.1733 66.4058 66.7908 67.8013 68.1675 68.4732 68.7779 69.1396 69.7385 71.5889 72.6546 72.7884 73.2692 73.3671 73.6575 74.0304 74.5855 74.9270 75.2216 77.6511 79.0228 84.3300 87.7040 89.1714 89.2671 270.5477 687.6457 688.8627 690.2409 692.7808 693.6627 694.0243 694.8068 695.5067 698.1072 890.6942 891.1686 899.2292 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 0.710332 -0.410039 -0.399297 -0.409805 -0.746739 0.441572 0.462832 0.470065 -0.893192 0.482992 -0.854654 0.427753 0.452020 0.477946 -0.901260 0.455149 -0.871409 0.440097 0.478024 -0.877200 0.473788 0.432087 -0.883323 0.455717 0.459536 -0.891000 0.489257 0.494981 -0.852031 0.452497 0.433303 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 4.2897 9.4100 9.3993 9.4098 8.7467 0.5584 0.5372 0.5299 8.8932 0.5170 8.8547 0.5722 0.5480 0.5221 8.9013 0.5449 8.8714 0.5599 0.5220 8.8772 0.5262 0.5679 8.8833 0.5443 0.5405 8.8910 0.5107 0.5050 8.8520 0.5475 0.5667 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 0.7103 -0.4100 -0.3993 -0.4098 -0.7467 0.4416 0.4628 0.4701 -0.8932 0.4830 -0.8547 0.4278 0.4520 0.4779 -0.9013 0.4551 -0.8714 0.4401 0.4780 -0.8772 0.4738 0.4321 -0.8833 0.4557 0.4595 -0.8910 0.4893 0.4950 -0.8520 0.4525 0.4333 3.6450 0.9895 1.0179 1.0049 1.8908 0.7827 0.8024 0.8077 1.6775 0.7950 1.6901 0.7980 0.8179 0.7846 1.6679 0.8073 1.6947 0.7895 0.7861 1.6872 0.7998 0.7947 1.6876 0.8106 0.8035 1.6905 0.7890 0.7771 1.6980 0.8097 0.8007 3.6450 0.9895 1.0179 1.0049 1.8908 0.7827 0.8024 0.8077 1.6775 0.7950 1.6901 0.7980 0.8179 0.7846 1.6679 0.8073 1.6947 0.7895 0.7861 1.6872 0.7998 0.7947 1.6876 0.8106 0.8035 1.6905 0.7890 0.7771 1.6980 0.8097 0.8007 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9107 0.8989 0.8498 0.8769 0.1161 0.7744 0.1046 0.6925 0.6379 0.1669 0.2416 0.6853 0.5535 0.7985 0.6950 0.1549 0.1293 0.7101 0.2677 0.7869 0.6612 0.1114 0.6393 0.7924 0.6990 0.7017 0.2273 0.5603 0.5072 0.7124 0.7838 0 1 0 2 0 3 0 4 3 18 4 5 4 6 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013739889 -1010.463186038371 -4.47972 4.23179 -0.24793 11.81417 -12.35462 -0.54044 -8.64384 9.23096 0.58712 0.83562 2.12398 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:.3952,-1.1644,1.1268;.0402,-.8624,-.1864;-.3744,-2.2511,1.5784;1.7602,-1.5569,1.1514;.1857,.0293,1.9342;.2783,-.1559,2.8722;-1.2632,1.1292,1.4073;.1699,.6537,-2.7075;-1.8328,1.7558,.924;-.8512,2.4965,.0365;-2.8924,-2.164,.2952;-3.3927,-2.0421,1.1066;-2.3306,1.2083,.2857;-1.9891,-2.3499,.5939;-.567,1.2875,-2.5244;-1.3132,.7577,-2.1982;3.1963,-.1285,-.6495;4.1381,-.3081,-.6291;2.777,-.7551,-.0307;-2.85,.1389,-1.0917;-2.8406,-.7501,-.6636;-3.725,.252,-1.4687;1.9211,2.0036,.6834;2.5004,1.4184,.1649;1.4682,1.4049,1.3007;-.1153,2.8006,-.6182;.7655,2.545,-.1632;-.2527,2.1961,-1.4766;1.4066,-.5183,-2.8594;2.1169,-.305,-2.2337;.989,-1.2906,-2.468; 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 1113.6099868583 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 2.061e-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 0.008 sec Total time needed 0.023 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:.3952,-1.1644,1.1268;.0402,-.8624,-.1864;-.3744,-2.2511,1.5784;1.7602,-1.5569,1.1514;.1857,.0293,1.9342;.2783,-.1559,2.8722;-1.2632,1.1292,1.4073;.1699,.6537,-2.7075;-1.8328,1.7558,.924;-.8512,2.4965,.0365;-2.8924,-2.164,.2952;-3.3927,-2.0421,1.1066;-2.3306,1.2083,.2857;-1.9891,-2.3499,.5939;-.567,1.2875,-2.5244;-1.3132,.7577,-2.1982;3.1963,-.1285,-.6495;4.1381,-.3081,-.6291;2.777,-.7551,-.0307;-2.85,.1389,-1.0917;-2.8406,-.7501,-.6636;-3.725,.252,-1.4687;1.9211,2.0036,.6834;2.5004,1.4184,.1649;1.4682,1.4049,1.3007;-.1153,2.8006,-.6182;.7655,2.545,-.1632;-.2527,2.1961,-1.4766;1.4066,-.5183,-2.8594;2.1169,-.305,-2.2337;.989,-1.2906,-2.468; -1010.56419644 1113.60998686 -2124.17418330 -3620.09203774 1495.91785444 -2014.96164556 1004.39744912 2.00613975 61.000240132894 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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:.3914,-1.1426,1.1417;.0602,-.8167,-.1692;-.3986,-2.2282,1.5663;1.7495,-1.5544,1.1816;.1811,.0389,1.9617;.2788,-.1551,2.8976;-1.2669,1.1301,1.4181;.167,.6647,-2.7196;-1.8351,1.7501,.9239;-.8517,2.4885,.0398;-2.8851,-2.1689,.2915;-3.3957,-2.0486,1.0972;-2.3247,1.1945,.2858;-1.9808,-2.3412,.6007;-.5712,1.2941,-2.5302;-1.3127,.7582,-2.2024;3.1889,-.144,-.6532;4.1308,-.3227,-.6341;2.77,-.7714,-.0359;-2.8418,.1265,-1.0931;-2.8319,-.7628,-.6625;-3.7191,.2382,-1.4656;1.9286,1.9993,.6803;2.4967,1.4031,.1617;1.4785,1.4121,1.3097;-.1169,2.7957,-.6154;.7645,2.5395,-.1643;-.2551,2.1953,-1.4773;1.4119,-.5052,-2.8825;2.1129,-.3016,-2.2436;.9949,-1.2907,-2.5165; 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 1113.9024800679 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 2.056e-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 0.012 sec Total time needed 0.026 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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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:.3922,-1.1257,1.1599;.0719,-.7915,-.1489;-.4102,-2.2039,1.5801;1.7451,-1.554,1.2037;.1882,.0521,1.9834;.2866,-.1457,2.918;-1.2683,1.1294,1.428;.1621,.673,-2.727;-1.836,1.7439,.9267;-.8533,2.4814,.045;-2.8866,-2.1755,.277;-3.4101,-2.0651,1.075;-2.3194,1.1831,.2882;-1.9834,-2.3355,.5973;-.5759,1.2997,-2.5323;-1.3144,.7599,-2.2039;3.1842,-.1549,-.6597;4.1268,-.3304,-.6448;2.7687,-.7827,-.0414;-2.8361,.1186,-1.097;-2.8309,-.7719,-.6671;-3.7129,.2332,-1.4694;1.9368,1.9975,.6757;2.4949,1.3931,.1557;1.4898,1.4189,1.3151;-.1195,2.7922,-.6105;.7627,2.5377,-.1625;-.2568,2.1942,-1.4741;1.4133,-.4982,-2.8965;2.1096,-.3035,-2.2497;.9992,-1.2948,-2.5516; 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 1113.4964700360 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 2.053e-02 Time for diagonalization 0.018 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 0.029 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:.3922,-1.1257,1.1599;.0719,-.7915,-.1489;-.4102,-2.2039,1.5801;1.7451,-1.554,1.2037;.1882,.0521,1.9834;.2866,-.1457,2.918;-1.2683,1.1294,1.428;.1621,.673,-2.727;-1.836,1.7439,.9267;-.8533,2.4814,.045;-2.8866,-2.1755,.277;-3.4101,-2.0651,1.075;-2.3194,1.1831,.2882;-1.9834,-2.3355,.5973;-.5759,1.2997,-2.5323;-1.3144,.7599,-2.2039;3.1842,-.1549,-.6597;4.1268,-.3304,-.6448;2.7687,-.7827,-.0414;-2.8361,.1186,-1.097;-2.8309,-.7719,-.6671;-3.7129,.2332,-1.4694;1.9368,1.9975,.6757;2.4949,1.3931,.1557;1.4898,1.4189,1.3151;-.1195,2.7922,-.6105;.7627,2.5377,-.1625;-.2568,2.1942,-1.4741;1.4133,-.4982,-2.8965;2.1096,-.3035,-2.2497;.9992,-1.2948,-2.5516; -1010.56392834 1113.49647004 -2124.06039838 -3619.92855980 1495.86816142 -2014.97147858 1004.40755024 2.00612936 61.000294056234 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-11.1341 -10.9692 -10.7446 -10.5016 -10.4329 -10.3513 -10.2715 -10.1452 -10.1132 2.2760 2.8073 3.5585 3.7718 4.0622 4.7985 5.6019 5.8993 6.1999 6.6798 7.0174 7.3026 7.5889 8.0684 8.2826 8.8258 9.0005 9.2792 9.5726 9.8378 10.1841 10.8751 12.7843 13.3986 13.7523 15.4191 20.0346 21.1574 22.4754 22.7657 22.8746 23.2795 23.6683 23.7240 24.1651 24.5052 24.5895 24.7922 24.9763 25.4290 25.7929 25.8845 26.2838 26.5595 26.8488 27.0256 27.2289 27.3670 28.1183 28.3095 28.6477 28.8645 29.3808 29.8130 29.8853 30.3256 30.6380 31.0369 31.2063 31.7754 31.8271 32.1395 32.3777 32.6698 32.9432 33.2110 33.2748 33.4080 33.7934 34.0615 34.6063 34.7536 35.0132 35.7689 36.0645 36.3277 36.7759 37.1167 37.2262 37.5031 37.7878 38.1419 38.5565 39.2887 39.9968 40.2878 41.2891 41.6725 45.3614 46.2625 46.4869 46.7903 46.9065 46.9410 47.3757 47.5967 47.6207 47.7037 47.8402 48.0158 48.0432 48.1094 48.1554 48.2085 48.2999 48.4707 48.5137 48.5377 48.6384 48.7492 49.0105 49.2415 49.2858 49.6067 49.6838 49.9060 50.3033 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H H O H H O H H O H H O H H 4.2985 9.4067 9.4014 9.4098 8.7438 0.5588 0.5351 0.5302 8.8933 0.5165 8.8577 0.5726 0.5480 0.5207 8.8999 0.5444 8.8687 0.5593 0.5220 8.8783 0.5262 0.5689 8.8819 0.5443 0.5401 8.8910 0.5111 0.5047 8.8503 0.5468 0.5690 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 0.7015 -0.4067 -0.4014 -0.4098 -0.7438 0.4412 0.4649 0.4698 -0.8933 0.4835 -0.8577 0.4274 0.4520 0.4793 -0.8999 0.4556 -0.8687 0.4407 0.4780 -0.8783 0.4738 0.4311 -0.8819 0.4557 0.4599 -0.8910 0.4889 0.4953 -0.8503 0.4532 0.4310 3.6574 0.9926 1.0167 1.0045 1.8920 0.7833 0.8005 0.8076 1.6783 0.7944 1.6878 0.7983 0.8181 0.7851 1.6701 0.8071 1.6981 0.7889 0.7856 1.6855 0.7999 0.7954 1.6894 0.8104 0.8021 1.6904 0.7900 0.7767 1.6970 0.8091 0.8001 3.6574 0.9926 1.0167 1.0045 1.8920 0.7833 0.8005 0.8076 1.6783 0.7944 1.6878 0.7983 0.8181 0.7851 1.6701 0.8071 1.6981 0.7889 0.7856 1.6855 0.7999 0.7954 1.6894 0.8104 0.8021 1.6904 0.7900 0.7767 1.6970 0.8091 0.8001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9193 0.8877 0.8563 0.8832 0.1102 0.7749 0.1044 0.6907 0.6417 0.1632 0.2436 0.6844 0.5507 0.7986 0.6868 0.1602 0.1300 0.7091 0.2676 0.7862 0.6665 0.1110 0.6346 0.7931 0.6990 0.7051 0.2249 0.5634 0.5070 0.7117 0.7892 0 1 0 2 0 3 0 4 3 18 4 5 4 6 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013723549 -1010.463143209669 -4.41790 4.19670 -0.22121 11.32086 -11.94752 -0.62666 -8.95557 9.47651 0.52094 0.84440 2.14630 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:.3945,-1.1117,1.1786;.078,-.7775,-.1307;-.4218,-2.1755,1.607;1.7421,-1.5594,1.2201;.2067,.0709,1.9993;.3007,-.1271,2.9335;-1.2659,1.1283,1.4387;.1558,.6772,-2.7297;-1.8353,1.7365,.9327;-.8553,2.4743,.0523;-2.8883,-2.1852,.2534;-3.4284,-2.0913,1.0408;-2.3138,1.1721,.2942;-1.9898,-2.3338,.5887;-.5811,1.3028,-2.5307;-1.3186,.7615,-2.2023;3.1786,-.1662,-.6686;4.1229,-.3351,-.6581;2.7712,-.7883,-.0398;-2.8317,.1151,-1.1021;-2.8326,-.7781,-.6778;-3.706,.2358,-1.4771;1.9457,1.999,.6688;2.4951,1.3884,.1469;1.5033,1.4272,1.3181;-.1232,2.7891,-.6041;.7608,2.5388,-.1591;-.2589,2.1926,-1.4677;1.4106,-.4965,-2.9047;2.1037,-.3083,-2.2519;.9997,-1.3006,-2.5765; 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 1112.8928695026 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 2.056e-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 0.009 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 4 211.8008096 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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 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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 1112.8928695026 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 2.056e-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 0.012 sec Total time needed 0.027 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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