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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0577,-1.2613,.6916;.189,-.1678,.6183;.5157,-2.2051,1.5934;1.1138,-1.889,-.589;2.3489,-.7681,1.1005;2.9773,-1.4728,1.2665;-.719,2.6312,-.026;-2.055,-1.6115,-.6531;-1.5278,2.3807,-.5398;-1.2269,1.5345,-1.4837;-2.9967,1.0623,1.3022;-2.8531,1.398,2.1887;-2.1297,1.9441,.1094;-2.754,.1217,1.3332;-1.6973,-1.6124,-1.5552;-.8348,-2.0309,-1.4543;.6455,2.7933,.9921;1.4531,2.5694,.5002;.5289,2.0275,1.5609;-2.2775,-1.6889,1.3024;-1.3568,-1.8715,1.5499;-2.8052,-2.4121,1.6468;1.5676,.4179,-2.4551;2.0507,.9232,-1.7728;1.6414,-.4951,-2.1547;-.9842,.7997,-2.286;.0191,.7119,-2.3902;-1.328,-.1092,-2.0262;2.8415,1.4977,-.2376;2.7821,.6758,.3091;3.7617,1.7676,-.2498; 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 1115.8466489449 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 2.167e-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 0.030 sec Total time needed 0.051 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0577,-1.2613,.6916;.189,-.1678,.6183;.5157,-2.2051,1.5934;1.1138,-1.889,-.589;2.3489,-.7681,1.1005;2.9773,-1.4728,1.2665;-.719,2.6312,-.026;-2.055,-1.6115,-.6531;-1.5278,2.3807,-.5398;-1.2269,1.5345,-1.4837;-2.9967,1.0623,1.3022;-2.8531,1.398,2.1887;-2.1297,1.9441,.1094;-2.754,.1217,1.3332;-1.6973,-1.6124,-1.5552;-.8348,-2.0309,-1.4543;.6455,2.7933,.9921;1.4531,2.5694,.5002;.5289,2.0275,1.5609;-2.2775,-1.6889,1.3024;-1.3568,-1.8715,1.5499;-2.8052,-2.4121,1.6468;1.5676,.4179,-2.4551;2.0507,.9232,-1.7728;1.6414,-.4951,-2.1547;-.9842,.7997,-2.286;.0191,.7119,-2.3902;-1.328,-.1092,-2.0262;2.8415,1.4977,-.2376;2.7821,.6758,.3091;3.7617,1.7676,-.2498; -1010.55857293 1115.84664894 -2126.40522187 -3624.84472143 1498.43949956 -2014.95823253 1004.39965960 2.00613193 60.999922104665 60.999922104665 121.999844209331 -64.256307743956 -5.530455271427 -69.786763015383 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 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-11.8240 -11.6829 -11.3424 -11.0557 -10.9987 -10.7238 -10.4426 -10.4029 -10.3454 -10.3057 -10.0709 -9.9116 2.2097 2.8296 3.5026 3.8851 4.2168 4.5510 5.1960 5.6392 6.2156 6.7429 7.1337 7.2322 7.8408 7.9993 8.3287 8.5398 9.0903 9.4417 9.7941 9.9375 10.6036 10.8032 13.0056 13.2565 13.8575 15.3428 20.2206 20.9318 22.6988 23.0198 23.1437 23.3759 23.4864 23.7560 24.1083 24.5567 24.6324 24.9363 25.1372 25.4110 25.6416 26.2844 26.3197 26.6546 27.0511 27.0902 27.3211 27.5155 27.6493 28.1362 28.5555 29.0643 29.6214 29.7933 30.0519 30.5494 30.6832 30.9301 31.1846 31.4044 31.4875 31.6173 31.8112 32.2586 32.6491 33.0132 33.3366 33.5692 33.6564 33.9356 34.3400 34.7334 35.0692 35.3539 35.7766 36.2030 36.7782 36.9284 37.5825 37.6702 38.0458 38.2530 39.1377 39.4072 40.6955 41.2317 41.7077 41.9730 45.0373 46.3072 46.6178 46.8522 46.8823 47.1722 47.3148 47.5637 47.6548 47.8255 47.8647 47.9309 48.0296 48.1057 48.1281 48.2128 48.2446 48.3138 48.3736 48.4779 48.5926 48.6607 48.8702 49.0302 49.2187 49.4269 50.0931 50.2582 50.5028 51.1493 51.4583 52.1211 52.5714 52.7580 52.9806 53.5541 53.7369 53.8837 54.6259 54.9028 55.5262 57.7700 63.5443 65.6668 66.2147 66.6369 66.7129 67.2664 67.8046 67.8314 68.3126 69.3236 71.4550 72.0124 72.7705 72.9353 73.2710 73.3191 73.5144 73.6501 73.9435 75.0800 75.9300 77.4993 80.8186 83.9717 87.9646 89.1164 89.3485 270.9614 688.0652 689.0952 689.2800 692.6388 692.8462 693.8833 695.1973 696.3047 698.6355 890.1109 891.0006 899.8056 -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 0.705150 -0.417338 -0.409413 -0.422014 -0.732888 0.436571 0.468499 0.453137 -0.911419 0.506588 -0.857921 0.425189 0.471847 0.460301 -0.861937 0.452686 -0.857548 0.454496 0.432673 -0.866226 0.484219 0.439969 -0.872168 0.461201 0.447833 -0.901278 0.488061 0.485438 -0.881095 0.483676 0.433714 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 4.2948 9.4173 9.4094 9.4220 8.7329 0.5634 0.5315 0.5469 8.9114 0.4934 8.8579 0.5748 0.5282 0.5397 8.8619 0.5473 8.8575 0.5455 0.5673 8.8662 0.5158 0.5600 8.8722 0.5388 0.5522 8.9013 0.5119 0.5146 8.8811 0.5163 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 0.7052 -0.4173 -0.4094 -0.4220 -0.7329 0.4366 0.4685 0.4531 -0.9114 0.5066 -0.8579 0.4252 0.4718 0.4603 -0.8619 0.4527 -0.8575 0.4545 0.4327 -0.8662 0.4842 0.4400 -0.8722 0.4612 0.4478 -0.9013 0.4881 0.4854 -0.8811 0.4837 0.4337 3.6525 0.9794 1.0044 0.9888 1.8934 0.7876 0.8092 0.8093 1.6631 0.7561 1.6766 0.7998 0.8025 0.8043 1.7045 0.7977 1.6936 0.8091 0.8040 1.6983 0.7773 0.7892 1.6951 0.8074 0.8018 1.6747 0.7915 0.7945 1.6852 0.7832 0.7949 3.6525 0.9794 1.0044 0.9888 1.8934 0.7876 0.8092 0.8093 1.6631 0.7561 1.6766 0.7998 0.8025 0.8043 1.7045 0.7977 1.6936 0.8091 0.8040 1.6983 0.7773 0.7892 1.6951 0.8074 0.8018 1.6747 0.7915 0.7945 1.6852 0.7832 0.7949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8923 0.8708 0.8457 0.9333 0.7749 0.1472 0.6371 0.1688 0.7126 0.3180 0.6471 0.4344 0.7997 0.1524 0.6971 0.1026 0.7421 0.1967 0.7083 0.7800 0.1017 0.6748 0.7866 0.6834 0.7473 0.2096 0.1235 0.5788 0.5938 0.6259 0.7908 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 8 9 8 12 9 25 10 11 10 12 10 13 13 19 14 15 14 27 16 17 16 18 17 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013652928 -1010.460092589406 -5.76416 6.54997 0.78580 11.48168 -12.21889 -0.73721 -3.61315 5.10124 1.48809 1.83722 4.66985 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.057,-1.2594,.6923;.189,-.1658,.6213;.5145,-2.2041,1.5934;1.1116,-1.8859,-.5889;2.3489,-.7683,1.1007;2.9771,-1.4739,1.2641;-.7164,2.6285,-.0266;-2.0582,-1.6128,-.6547;-1.5263,2.3798,-.5396;-1.2299,1.5342,-1.4855;-2.9945,1.0605,1.3013;-2.8645,1.3965,2.1894;-2.1281,1.944,.11;-2.7532,.1197,1.3357;-1.6974,-1.614,-1.5556;-.834,-2.0308,-1.4514;.6476,2.7941,.9924;1.453,2.567,.498;.5297,2.0285,1.5621;-2.2778,-1.688,1.3033;-1.357,-1.8709,1.5497;-2.8054,-2.4108,1.6483;1.5674,.4194,-2.4562;2.0525,.9246,-1.7752;1.6421,-.4936,-2.156;-.9855,.7987,-2.2866;.0179,.7126,-2.389;-1.3286,-.1104,-2.0271;2.8455,1.4977,-.237;2.7868,.6737,.3061;3.7648,1.7697,-.247; 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 1115.8025133792 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 2.167e-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 0.032 sec Total time needed 0.053 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.057,-1.2594,.6923;.189,-.1658,.6213;.5145,-2.2041,1.5934;1.1116,-1.8859,-.5889;2.3489,-.7683,1.1007;2.9771,-1.4739,1.2641;-.7164,2.6285,-.0266;-2.0582,-1.6128,-.6547;-1.5263,2.3798,-.5396;-1.2299,1.5342,-1.4855;-2.9945,1.0605,1.3013;-2.8645,1.3965,2.1894;-2.1281,1.944,.11;-2.7532,.1197,1.3357;-1.6974,-1.614,-1.5556;-.834,-2.0308,-1.4514;.6476,2.7941,.9924;1.453,2.567,.498;.5297,2.0285,1.5621;-2.2778,-1.688,1.3033;-1.357,-1.8709,1.5497;-2.8054,-2.4108,1.6483;1.5674,.4194,-2.4562;2.0525,.9246,-1.7752;1.6421,-.4936,-2.156;-.9855,.7987,-2.2866;.0179,.7126,-2.389;-1.3286,-.1104,-2.0271;2.8455,1.4977,-.237;2.7868,.6737,.3061;3.7648,1.7697,-.247; -1010.55857097 1115.80251338 -2126.36108435 -3624.76545882 1498.40437447 -2014.95738519 1004.39881421 2.00613278 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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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.057,-1.2594,.6923;.189,-.1658,.6213;.5145,-2.2041,1.5934;1.1116,-1.8859,-.5889;2.3489,-.7683,1.1007;2.9771,-1.4739,1.2641;-.7164,2.6285,-.0266;-2.0582,-1.6128,-.6547;-1.5263,2.3798,-.5396;-1.2299,1.5342,-1.4855;-2.9945,1.0605,1.3013;-2.8645,1.3965,2.1894;-2.1281,1.944,.11;-2.7532,.1197,1.3357;-1.6974,-1.614,-1.5556;-.834,-2.0308,-1.4514;.6476,2.7941,.9924;1.453,2.567,.498;.5297,2.0285,1.5621;-2.2778,-1.688,1.3033;-1.357,-1.8709,1.5497;-2.8054,-2.4108,1.6483;1.5674,.4194,-2.4562;2.0525,.9246,-1.7752;1.6421,-.4936,-2.156;-.9855,.7987,-2.2866;.0179,.7126,-2.389;-1.3286,-.1104,-2.0271;2.8455,1.4977,-.237;2.7868,.6737,.3061;3.7648,1.7697,-.247; 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 1115.8025133792 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 2.167e-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 0.011 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 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