Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8598,-1.5835,-.1385;-.2682,-2.424,-.1622;.936,-.9656,1.13;2.0092,-2.2916,-.3709;.6839,-.5535,-1.202;-.2514,-.3411,-1.5975;1.2843,.3072,-1.1661;-3.7526,.6676,1.995;4.0616,-.5709,.1089;-1.9082,-1.9855,.0284;2.0722,1.4943,-1.0141;1.5258,2.1423,-.5246;-1.5476,.0602,-2.1438;-2.2265,-.5652,-1.8712;2.8048,1.2226,-.4265;-1.821,.9356,-1.7595;3.8475,.1888,.6572;3.2204,-.1648,1.2937;-2.976,.6433,1.434;-2.9781,-.2269,.9796;-2.8257,-1.6552,.0182;-3.3924,-2.4252,.0957;-2.2218,2.2815,-.8695;-2.6443,1.9218,-.0772;-1.3946,2.68,-.5522;-.4156,1.329,2.3149;.0813,.5265,2.1191;-1.3435,1.0897,2.1413;.2449,2.9849,.3985;.0388,2.4079,1.1856;.4158,3.8675,.7324; 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 1095.2743801314 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 1.894e-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 0.033 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8598,-1.5835,-.1385;-.2682,-2.424,-.1622;.936,-.9656,1.13;2.0092,-2.2916,-.3709;.6839,-.5535,-1.202;-.2514,-.3411,-1.5975;1.2843,.3072,-1.1661;-3.7526,.6676,1.995;4.0616,-.5709,.1089;-1.9082,-1.9855,.0284;2.0722,1.4943,-1.0141;1.5258,2.1423,-.5246;-1.5476,.0602,-2.1438;-2.2265,-.5652,-1.8712;2.8048,1.2226,-.4265;-1.821,.9356,-1.7595;3.8475,.1888,.6572;3.2204,-.1648,1.2937;-2.976,.6433,1.434;-2.9781,-.2269,.9796;-2.8257,-1.6552,.0182;-3.3924,-2.4252,.0957;-2.2218,2.2815,-.8695;-2.6443,1.9218,-.0772;-1.3946,2.68,-.5522;-.4156,1.329,2.3149;.0813,.5265,2.1191;-1.3435,1.0897,2.1413;.2449,2.9849,.3985;.0388,2.4079,1.1856;.4158,3.8675,.7324; -1010.55751442 1095.27438013 -2105.83189456 -3583.14452539 1477.31263084 -2014.99425078 1004.43673636 2.00609374 61.000043124732 61.000043124732 122.000086249465 -64.263437985311 -5.530664551025 -69.794102536336 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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-11.2017 -11.1175 -10.9305 -10.6064 -10.5424 -10.3547 -10.3155 -10.1648 -9.9714 2.0242 2.8635 3.2897 3.5403 4.5126 4.6314 5.6521 5.7945 5.8762 6.2685 7.1093 7.4830 7.7900 7.8301 8.2383 8.6529 8.8981 8.9920 9.2158 9.5627 10.2711 10.8666 11.7695 13.1551 14.0558 15.1413 21.1841 22.2802 22.3809 22.5347 22.9776 23.2555 23.5639 23.8758 23.9717 24.2337 24.3962 24.6995 25.1643 25.4825 25.7620 25.8384 26.1252 26.4469 26.6081 26.8511 27.6579 27.8008 27.9794 28.4722 28.7332 29.2605 29.4601 29.7228 30.1392 30.3390 30.6042 30.8261 31.0772 31.2588 31.5542 31.9065 32.1953 32.3125 32.4771 32.8598 33.2807 33.3804 33.5378 34.0986 34.4613 34.6252 34.8975 35.1733 35.7463 36.3588 36.5222 36.5861 36.7531 37.0409 37.3214 37.8652 38.5901 38.9767 40.7699 40.9901 41.9260 42.5087 44.9139 45.8674 46.0707 46.8617 47.2852 47.3359 47.4078 47.6685 47.7674 47.8028 47.8388 47.9241 48.0677 48.1142 48.1615 48.2676 48.3346 48.3603 48.4530 48.6062 48.6729 48.7175 48.7898 48.9702 49.2795 49.5026 49.7957 50.1755 50.3560 50.9873 51.4527 51.9180 52.1963 52.4608 52.8718 53.2948 53.7263 53.9805 54.2325 54.3380 55.2828 57.5634 60.6335 64.9026 65.8878 67.0347 67.3402 68.0071 68.6833 68.8545 69.2926 69.4898 69.5648 70.0879 70.4113 72.3785 73.3403 73.7464 74.0915 74.2400 75.2908 75.5873 75.8438 77.9501 81.4576 82.7843 87.8548 88.8613 89.3991 270.6581 687.2456 688.1004 690.3876 691.1428 693.3567 693.6238 695.5592 695.9589 698.9625 890.3779 891.2384 899.2828 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 H H O H O H H H O H O H O H O H H O H H O H H 0.741006 -0.398621 -0.409920 -0.355922 -0.814725 0.514937 0.514501 0.434398 0.444924 0.481829 -0.896501 0.461253 -0.883130 0.438208 0.457407 0.467922 -0.825552 0.445486 -0.876425 0.468182 -0.881591 0.439307 -0.881561 0.436754 0.447441 -0.888234 0.449960 0.453469 -0.884305 0.465403 0.434099 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2590 9.3986 9.4099 9.3559 8.8147 0.4851 0.4855 0.5656 0.5551 0.5182 8.8965 0.5387 8.8831 0.5618 0.5426 0.5321 8.8256 0.5545 8.8764 0.5318 8.8816 0.5607 8.8816 0.5632 0.5526 8.8882 0.5500 0.5465 8.8843 0.5346 0.5659 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7410 -0.3986 -0.4099 -0.3559 -0.8147 0.5149 0.5145 0.4344 0.4449 0.4818 -0.8965 0.4613 -0.8831 0.4382 0.4574 0.4679 -0.8256 0.4455 -0.8764 0.4682 -0.8816 0.4393 -0.8816 0.4368 0.4474 -0.8882 0.4500 0.4535 -0.8843 0.4654 0.4341 3.5995 1.0159 0.9994 1.0560 1.8034 0.7593 0.7557 0.7934 0.7878 0.7849 1.6787 0.8092 1.6823 0.8095 0.8123 0.8088 1.7175 0.7942 1.6814 0.8022 1.6723 0.7903 1.6682 0.8210 0.8173 1.6655 0.8070 0.8132 1.6807 0.8084 0.7937 3.5995 1.0159 0.9994 1.0560 1.8034 0.7593 0.7557 0.7934 0.7878 0.7849 1.6787 0.8092 1.6823 0.8095 0.8123 0.8088 1.7175 0.7942 1.6814 0.8022 1.6723 0.7903 1.6682 0.8210 0.8173 1.6655 0.8070 0.8132 1.6807 0.8084 0.7937 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 0.8550 0.8640 1.0152 0.7693 0.1176 0.4963 0.4797 0.2513 0.2695 0.7911 0.7790 0.6580 0.6735 0.6782 0.1317 0.7563 0.6248 0.1322 0.1830 0.7671 0.6551 0.1166 0.1427 0.7887 0.7325 0.7096 0.1074 0.7327 0.6959 0.1917 0.6119 0.7909 0 1 0 2 0 3 0 4 1 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 14 16 15 22 16 17 18 19 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013419704 -1010.460917465288 -11.03824 9.14182 -1.89641 17.63899 -17.40795 0.23105 1.72743 -0.24003 1.48739 2.42118 6.15415 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8623,-1.584,-.1408;-.2654,-2.4241,-.1612;.9423,-.9659,1.1272;2.0106,-2.2926,-.377;.6842,-.5535,-1.2033;-.2514,-.341,-1.598;1.2846,.3071,-1.1672;-3.7557,.6712,1.9936;4.0621,-.5725,.111;-1.9073,-1.9846,.0316;2.0728,1.4938,-1.014;1.5261,2.1427,-.526;-1.5487,.0587,-2.1419;-2.2262,-.5671,-1.8651;2.8049,1.2227,-.4246;-1.8212,.935,-1.7586;3.8465,.1879,.6585;3.2161,-.1642,1.2935;-2.9779,.6461,1.4339;-2.9799,-.2241,.9792;-2.8252,-1.6553,.0201;-3.3905,-2.426,.0975;-2.2194,2.2833,-.8705;-2.6454,1.9255,-.0791;-1.3925,2.6809,-.5508;-.4142,1.3243,2.3134;.0832,.5218,2.1165;-1.3426,1.0864,2.1395;.2487,2.9832,.4005;.0202,2.4147,1.1874;.4175,3.8675,.7315; 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 1095.2954915909 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 1.892e-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 0.016 sec Total time needed 0.033 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8623,-1.584,-.1408;-.2654,-2.4241,-.1612;.9423,-.9659,1.1272;2.0106,-2.2926,-.377;.6842,-.5535,-1.2033;-.2514,-.341,-1.598;1.2846,.3071,-1.1672;-3.7557,.6712,1.9936;4.0621,-.5725,.111;-1.9073,-1.9846,.0316;2.0728,1.4938,-1.014;1.5261,2.1427,-.526;-1.5487,.0587,-2.1419;-2.2262,-.5671,-1.8651;2.8049,1.2227,-.4246;-1.8212,.935,-1.7586;3.8465,.1879,.6585;3.2161,-.1642,1.2935;-2.9779,.6461,1.4339;-2.9799,-.2241,.9792;-2.8252,-1.6553,.0201;-3.3905,-2.426,.0975;-2.2194,2.2833,-.8705;-2.6454,1.9255,-.0791;-1.3925,2.6809,-.5508;-.4142,1.3243,2.3134;.0832,.5218,2.1165;-1.3426,1.0864,2.1395;.2487,2.9832,.4005;.0202,2.4147,1.1874;.4175,3.8675,.7315; -1010.55758312 1095.29549159 -2105.85307471 -3583.19253800 1477.33946329 -2014.99010845 1004.43252533 2.00609803 61.000046179763 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.866,-1.5842,-.1439;-.2614,-2.4239,-.1602;.9504,-.966,1.1238;2.0131,-2.2934,-.3848;.685,-.553,-1.205;-.2512,-.3409,-1.5986;1.2851,.3078,-1.1682;-3.7602,.6758,1.9918;4.0622,-.5732,.1141;-1.906,-1.9837,.036;2.0719,1.4949,-1.0134;1.5249,2.1421,-.5233;-1.5504,.0565,-2.139;-2.2261,-.5693,-1.8564;2.8045,1.2228,-.4243;-1.8215,.9341,-1.7577;3.8442,.1877,.6606;3.2096,-.1631,1.2928;-2.9823,.6506,1.4322;-2.9827,-.2209,.9796;-2.824,-1.6553,.0234;-3.3881,-2.4267,.0998;-2.219,2.2856,-.8728;-2.6468,1.9303,-.0813;-1.3917,2.6824,-.5531;-.4165,1.3217,2.3107;.0828,.5199,2.1147;-1.3448,1.0833,2.1364;.2442,2.9837,.4008;.0301,2.4071,1.185;.4175,3.8651,.7371; 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 1095.2930562705 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 1.892e-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 0.030 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 O H O H O H H O H H O H H 4.2598 9.3978 9.4102 9.3560 8.8147 0.4851 0.4854 0.5654 0.5551 0.5183 8.8965 0.5388 8.8833 0.5618 0.5427 0.5321 8.8259 0.5545 8.8761 0.5321 8.8813 0.5603 8.8814 0.5635 0.5525 8.8882 0.5500 0.5466 8.8844 0.5345 0.5658 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7402 -0.3978 -0.4102 -0.3560 -0.8147 0.5149 0.5146 0.4346 0.4449 0.4817 -0.8965 0.4612 -0.8833 0.4382 0.4573 0.4679 -0.8259 0.4455 -0.8761 0.4679 -0.8813 0.4397 -0.8814 0.4365 0.4475 -0.8882 0.4500 0.4534 -0.8844 0.4655 0.4342 3.6006 1.0170 0.9993 1.0559 1.8033 0.7593 0.7556 0.7933 0.7878 0.7850 1.6788 0.8092 1.6821 0.8098 0.8125 0.8089 1.7173 0.7947 1.6818 0.8023 1.6730 0.7900 1.6683 0.8210 0.8173 1.6653 0.8070 0.8133 1.6806 0.8084 0.7937 3.6006 1.0170 0.9993 1.0559 1.8033 0.7593 0.7556 0.7933 0.7878 0.7850 1.6788 0.8092 1.6821 0.8098 0.8125 0.8089 1.7173 0.7947 1.6818 0.8023 1.6730 0.7900 1.6683 0.8210 0.8173 1.6653 0.8070 0.8133 1.6806 0.8084 0.7937 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 0.8570 0.8625 1.0152 0.7697 0.1169 0.4961 0.4796 0.2515 0.2695 0.7909 0.7790 0.6588 0.6736 0.6780 0.1315 0.7555 0.6251 0.1325 0.1827 0.7662 0.6560 0.1169 0.1419 0.7884 0.7331 0.7093 0.1076 0.7327 0.6957 0.1918 0.6118 0.7909 0 1 0 2 0 3 0 4 1 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 14 16 15 22 16 17 18 19 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013424320 -1010.460958852538 -11.11007 9.19307 -1.91700 17.64850 -17.41266 0.23584 1.78564 -0.28362 1.50202 2.44675 6.21913 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.874,-1.5853,-.1508;-.2533,-2.4241,-.1591;.9668,-.9669,1.1166;2.0197,-2.2947,-.3999;.6866,-.5525,-1.2089;-.2515,-.3415,-1.599;1.2852,.3094,-1.1711;-3.7673,.6864,1.9891;4.0624,-.572,.1206;-1.9026,-1.9836,.045;2.0722,1.4956,-1.0129;1.5251,2.1417,-.5214;-1.5538,.0525,-2.1328;-2.2269,-.5722,-1.841;2.8043,1.2218,-.4238;-1.8228,.9326,-1.756;3.8389,.1879,.6661;3.198,-.1638,1.2915;-2.989,.6581,1.4302;-2.9912,-.214,.9797;-2.8205,-1.6557,.032;-3.384,-2.4281,.104;-2.2163,2.2905,-.8774;-2.6487,1.94,-.0864;-1.389,2.6859,-.5558;-.4187,1.3133,2.3063;.0793,.5111,2.1084;-1.3482,1.0789,2.1331;.2431,2.9823,.4028;.0295,2.4022,1.1846;.4178,3.862,.7429; 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 1095.2902219709 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 1.890e-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 0.016 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.874,-1.5853,-.1508;-.2533,-2.4241,-.1591;.9668,-.9669,1.1166;2.0197,-2.2947,-.3999;.6866,-.5525,-1.2089;-.2515,-.3415,-1.599;1.2852,.3094,-1.1711;-3.7673,.6864,1.9891;4.0624,-.572,.1206;-1.9026,-1.9836,.045;2.0722,1.4956,-1.0129;1.5251,2.1417,-.5214;-1.5538,.0525,-2.1328;-2.2269,-.5722,-1.841;2.8043,1.2218,-.4238;-1.8228,.9326,-1.756;3.8389,.1879,.6661;3.198,-.1638,1.2915;-2.989,.6581,1.4302;-2.9912,-.214,.9797;-2.8205,-1.6557,.032;-3.384,-2.4281,.104;-2.2163,2.2905,-.8774;-2.6487,1.94,-.0864;-1.389,2.6859,-.5558;-.4187,1.3133,2.3063;.0793,.5111,2.1084;-1.3482,1.0789,2.1331;.2431,2.9823,.4028;.0295,2.4022,1.1846;.4178,3.862,.7429; -1010.55780646 1095.29022197 -2105.84802843 -3583.17001440 1477.32198597 -2014.98763945 1004.42983299 2.00610095 61.000044107544 61.000044107544 122.000088215089 -64.262420375042 -5.530623287841 -69.793043662883 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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-11.2247 -11.1189 -10.9481 -10.6087 -10.5233 -10.3570 -10.3201 -10.1548 -9.9763 2.0062 2.8665 3.2898 3.5361 4.5162 4.6106 5.6374 5.8208 5.8797 6.2570 7.0967 7.4880 7.7978 7.8145 8.2068 8.6429 8.8848 8.9817 9.2192 9.5577 10.2764 10.8708 11.7840 13.1704 14.0879 15.1421 21.1859 22.2724 22.3996 22.5305 22.9871 23.2417 23.5682 23.8771 23.9971 24.2421 24.3855 24.7026 25.1628 25.4898 25.7565 25.8735 26.1162 26.4521 26.5975 26.8524 27.6223 27.8010 27.9453 28.4478 28.7529 29.2812 29.4424 29.7196 30.1417 30.3353 30.6033 30.8371 31.0680 31.2291 31.5411 31.8794 32.1786 32.3193 32.4685 32.8454 33.2871 33.4155 33.5383 34.0936 34.4354 34.6084 34.8917 35.1783 35.7652 36.3469 36.5275 36.5933 36.7566 37.0017 37.3196 37.8828 38.6172 39.1401 40.7456 40.9257 41.8850 42.5230 44.9357 45.8740 46.0625 46.8356 47.2907 47.3334 47.4114 47.6542 47.7673 47.7934 47.8319 47.9218 48.0683 48.1120 48.1640 48.2788 48.3503 48.3741 48.4426 48.6185 48.6684 48.7244 48.8247 48.9689 49.2978 49.5076 49.8305 50.1759 50.3465 51.0130 51.4397 51.9338 52.1875 52.4549 52.8940 53.3042 53.7239 53.9432 54.2210 54.3571 55.2653 57.5632 60.6497 64.9134 65.9429 67.0067 67.3321 67.9790 68.6376 68.8110 69.2294 69.4750 69.5662 70.1016 70.4053 72.3605 73.2672 73.6936 74.0302 74.2015 75.2526 75.3975 75.8729 77.9787 81.4753 82.8414 87.9042 88.9035 89.3913 270.6778 687.2056 688.1499 690.3675 691.1333 693.2673 693.6121 695.5498 695.9596 698.9744 890.3647 891.2568 899.3183 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 H H O H O H H H O H O H O H O H H O H H O H H 0.740265 -0.397370 -0.410670 -0.356086 -0.814593 0.514921 0.514641 0.434644 0.444865 0.481633 -0.896503 0.461123 -0.883597 0.438192 0.457285 0.467860 -0.826480 0.445692 -0.875889 0.467828 -0.881068 0.439940 -0.881153 0.436305 0.447715 -0.888388 0.450073 0.453426 -0.884311 0.465540 0.434161 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2597 9.3974 9.4107 9.3561 8.8146 0.4851 0.4854 0.5654 0.5551 0.5184 8.8965 0.5389 8.8836 0.5618 0.5427 0.5321 8.8265 0.5543 8.8759 0.5322 8.8811 0.5601 8.8812 0.5637 0.5523 8.8884 0.5499 0.5466 8.8843 0.5345 0.5658 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7403 -0.3974 -0.4107 -0.3561 -0.8146 0.5149 0.5146 0.4346 0.4449 0.4816 -0.8965 0.4611 -0.8836 0.4382 0.4573 0.4679 -0.8265 0.4457 -0.8759 0.4678 -0.8811 0.4399 -0.8812 0.4363 0.4477 -0.8884 0.4501 0.4534 -0.8843 0.4655 0.4342 3.6004 1.0176 0.9989 1.0559 1.8035 0.7592 0.7555 0.7933 0.7879 0.7850 1.6787 0.8092 1.6818 0.8101 0.8126 0.8089 1.7169 0.7951 1.6819 0.8023 1.6735 0.7898 1.6685 0.8210 0.8171 1.6649 0.8069 0.8133 1.6808 0.8083 0.7937 3.6004 1.0176 0.9989 1.0559 1.8035 0.7592 0.7555 0.7933 0.7879 0.7850 1.6787 0.8092 1.6818 0.8101 0.8126 0.8089 1.7169 0.7951 1.6819 0.8023 1.6735 0.7898 1.6685 0.8210 0.8171 1.6649 0.8069 0.8133 1.6808 0.8083 0.7937 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 0.8585 0.8604 1.0152 0.7699 0.1161 0.4959 0.4796 0.2516 0.2695 0.7909 0.7791 0.6597 0.6738 0.6777 0.1314 0.7548 0.6253 0.1330 0.1825 0.7650 0.6569 0.1170 0.1409 0.7883 0.7339 0.7090 0.1078 0.7326 0.6955 0.1916 0.6119 0.7909 0 1 0 2 0 3 0 4 1 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 14 16 15 22 16 17 18 19 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013427856 -1010.460982071656 -11.19969 9.25901 -1.94068 17.65863 -17.41881 0.23981 1.84869 -0.33745 1.51123 2.47135 6.28168 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8946,-1.589,-.1703;-.2337,-2.4253,-.1614;1.0068,-.971,1.0976;2.037,-2.2983,-.4374;.6929,-.5522,-1.2214;-.2504,-.3441,-1.6015;1.2883,.3121,-1.1796;-3.7871,.7122,1.9837;4.0668,-.5653,.1385;-1.8938,-1.9804,.0721;2.0741,1.4974,-1.0123;1.5247,2.1419,-.5217;-1.5626,.0422,-2.1146;-2.2301,-.5769,-1.7978;2.8014,1.2202,-.4186;-1.8237,.93,-1.751;3.8258,.1903,.6823;3.165,-.1669,1.2841;-3.0115,.6819,1.4213;-3.0024,-.2001,.992;-2.8124,-1.6558,.0558;-3.3735,-2.4314,.1158;-2.2097,2.3057,-.8917;-2.6532,1.967,-.1021;-1.3805,2.6934,-.565;-.4269,1.2893,2.2944;.0665,.4862,2.0908;-1.3593,1.066,2.1227;.242,2.9769,.4089;.0244,2.3895,1.1844;.4195,3.8523,.7586; 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 1095.0725391844 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 1.886e-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 0.028 sec Total time needed 0.045 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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-11.2567 -11.1258 -10.9739 -10.6136 -10.5026 -10.3711 -10.3258 -10.1514 -9.9821 1.9803 2.8698 3.2913 3.5382 4.5224 4.5788 5.6217 5.8458 5.9051 6.2388 7.0775 7.4871 7.7855 7.7985 8.1661 8.6358 8.8635 8.9653 9.2152 9.5334 10.2704 10.8628 11.7790 13.1712 14.1109 15.1235 21.1797 22.2584 22.4054 22.5427 22.9963 23.2129 23.5656 23.8714 24.0275 24.2507 24.3736 24.7081 25.1660 25.4972 25.7374 25.9251 26.1046 26.4709 26.5959 26.8644 27.5777 27.8091 27.9155 28.4195 28.7804 29.2939 29.4129 29.7104 30.1404 30.3227 30.6029 30.8552 31.0450 31.1914 31.5170 31.8430 32.1440 32.3237 32.4550 32.8248 33.2866 33.4481 33.5406 34.0812 34.4007 34.5852 34.8876 35.1817 35.7965 36.3181 36.5256 36.5801 36.7540 36.9669 37.2820 37.8986 38.6139 39.4212 40.6793 40.8529 41.8140 42.5420 44.9383 45.8651 46.0047 46.7973 47.2853 47.3278 47.4207 47.6337 47.7550 47.7753 47.8294 47.9200 48.0614 48.1045 48.1576 48.2860 48.3410 48.4107 48.4332 48.6270 48.6625 48.7274 48.8480 48.9393 49.3158 49.5083 49.8386 50.1660 50.3222 51.0522 51.4041 51.9388 52.1794 52.4638 52.9192 53.3145 53.7236 53.8889 54.2031 54.3770 55.2409 57.5267 60.6389 64.9451 65.9938 66.9542 67.3102 67.9440 68.5741 68.7514 69.1163 69.4524 69.5511 70.0948 70.3953 72.3805 73.1507 73.6643 73.9467 74.1876 75.0259 75.2720 75.8444 77.9707 81.4458 82.8811 87.9233 88.8995 89.3827 270.6403 687.1473 688.2368 690.3427 691.1207 693.1384 693.5980 695.5165 695.9578 698.9698 890.3186 891.2540 899.3324 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 H H O H O H H H O H O H O H O H H O H H O H H 0.741149 -0.396842 -0.412477 -0.355995 -0.814408 0.515201 0.514693 0.435009 0.444323 0.481216 -0.896566 0.461060 -0.884547 0.438351 0.457119 0.467633 -0.827648 0.446166 -0.874960 0.467078 -0.880176 0.440734 -0.880248 0.436135 0.447787 -0.888182 0.450071 0.452783 -0.884410 0.465635 0.434320 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2589 9.3968 9.4125 9.3560 8.8144 0.4848 0.4853 0.5650 0.5557 0.5188 8.8966 0.5389 8.8845 0.5616 0.5429 0.5324 8.8276 0.5538 8.8750 0.5329 8.8802 0.5593 8.8802 0.5639 0.5522 8.8882 0.5499 0.5472 8.8844 0.5344 0.5657 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7411 -0.3968 -0.4125 -0.3560 -0.8144 0.5152 0.5147 0.4350 0.4443 0.4812 -0.8966 0.4611 -0.8845 0.4384 0.4571 0.4676 -0.8276 0.4462 -0.8750 0.4671 -0.8802 0.4407 -0.8802 0.4361 0.4478 -0.8882 0.4501 0.4528 -0.8844 0.4656 0.4343 3.5991 1.0185 0.9972 1.0563 1.8040 0.7588 0.7554 0.7930 0.7883 0.7852 1.6787 0.8092 1.6807 0.8109 0.8131 0.8092 1.7164 0.7965 1.6825 0.8026 1.6752 0.7892 1.6695 0.8205 0.8171 1.6642 0.8068 0.8141 1.6808 0.8082 0.7936 3.5991 1.0185 0.9972 1.0563 1.8040 0.7588 0.7554 0.7930 0.7883 0.7852 1.6787 0.8092 1.6807 0.8109 0.8131 0.8092 1.7164 0.7965 1.6825 0.8026 1.6752 0.7892 1.6695 0.8205 0.8171 1.6642 0.8068 0.8141 1.6808 0.8082 0.7936 -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 0.8616 0.8541 1.0159 0.7708 0.1140 0.4957 0.4793 0.2515 0.2697 0.7907 0.7798 0.6621 0.6743 0.6768 0.1310 0.7527 0.6260 0.1344 0.1821 0.7615 0.6595 0.1180 0.1386 0.7877 0.7357 0.7088 0.1079 0.7328 0.6953 0.1910 0.6123 0.7907 0 1 0 2 0 3 0 4 1 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 14 16 15 22 16 17 18 19 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013435824 -1010.460975723197 -11.41544 9.42403 -1.99141 17.68641 -17.44330 0.24312 2.03311 -0.48929 1.54383 2.53145 6.43443 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8942,-1.5896,-.1716;-.2342,-2.4262,-.1665;1.0018,-.9719,1.0969;2.0377,-2.2977,-.434;.6946,-.5531,-1.2233;-.2493,-.345,-1.6019;1.2897,.3114,-1.1809;-3.7865,.7145,1.9862;4.0718,-.5603,.1398;-1.8928,-1.983,.0727;2.0748,1.4973,-1.0133;1.5257,2.1415,-.522;-1.5617,.0428,-2.1135;-2.2298,-.5754,-1.7984;2.803,1.221,-.4207;-1.8236,.9304,-1.7507;3.8245,.1931,.6839;3.1642,-.1699,1.2819;-3.0093,.6796,1.4261;-3.0126,-.1957,.985;-2.811,-1.6572,.0617;-3.3733,-2.4322,.1175;-2.2094,2.3061,-.8923;-2.6537,1.9669,-.1035;-1.3813,2.6943,-.5641;-.4268,1.2888,2.295;.0638,.4844,2.0901;-1.3598,1.068,2.124;.2433,2.9755,.4091;.0255,2.3883,1.1848;.4196,3.8511,.7586; 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 1095.0629275196 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 1.884e-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 0.012 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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17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8895,-1.5894,-.1698;-.2389,-2.4264,-.1712;.9898,-.972,1.0993;2.034,-2.2971,-.4256;.6949,-.5537,-1.2234;-.2484,-.3445,-1.6019;1.2903,.3104,-1.1811;-3.7829,.7103,1.9887;4.0783,-.5563,.1391;-1.8945,-1.9835,.0687;2.0755,1.4967,-1.0144;1.5263,2.1402,-.5223;-1.5598,.0444,-2.116;-2.2282,-.5747,-1.8033;2.805,1.2217,-.4227;-1.823,.9309,-1.7517;3.826,.1953,.6833;3.1669,-.1716,1.28;-3.0074,.6775,1.4262;-3.0074,-.2,.9883;-2.8126,-1.6573,.0597;-3.3751,-2.4316,.1173;-2.2098,2.3042,-.8907;-2.6543,1.9656,-.1016;-1.3823,2.6937,-.5623;-.4269,1.2922,2.2966;.0641,.4875,2.093;-1.3595,1.0696,2.1254;.2443,2.975,.408;.0251,2.3894,1.1845;.4202,3.8511,.7563; 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 1095.1015740677 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 1.884e-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 0.012 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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17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8881,-1.5903,-.1725;-.2406,-2.4272,-.1777;.985,-.9736,1.0974;2.033,-2.298,-.4253;.6971,-.5547,-1.2271;-.2465,-.3438,-1.6035;1.2931,.3091,-1.1839;-3.7842,.7106,1.9912;4.09,-.5486,.1437;-1.8939,-1.983,.0721;2.077,1.4962,-1.016;1.5254,2.1397,-.5261;-1.5603,.0441,-2.114;-2.2277,-.5743,-1.7968;2.8039,1.2223,-.4205;-1.8218,.9317,-1.7509;3.8259,.1994,.6875;3.1605,-.1734,1.2746;-3.0097,.6793,1.4272;-3.0075,-.1991,.9909;-2.8122,-1.6574,.0636;-3.3743,-2.4322,.1198;-2.2096,2.3072,-.8923;-2.655,1.9687,-.104;-1.3803,2.6928,-.5636;-.4287,1.2905,2.2963;.0613,.4854,2.0917;-1.3616,1.0695,2.124;.245,2.9727,.4083;.0247,2.3864,1.184;.4229,3.848,.7581; 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 1094.9692794974 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 1.883e-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 0.012 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8881,-1.5903,-.1725;-.2406,-2.4272,-.1777;.985,-.9736,1.0974;2.033,-2.298,-.4253;.6971,-.5547,-1.2271;-.2465,-.3438,-1.6035;1.2931,.3091,-1.1839;-3.7842,.7106,1.9912;4.09,-.5486,.1437;-1.8939,-1.983,.0721;2.077,1.4962,-1.016;1.5254,2.1397,-.5261;-1.5603,.0441,-2.114;-2.2277,-.5743,-1.7968;2.8039,1.2223,-.4205;-1.8218,.9317,-1.7509;3.8259,.1994,.6875;3.1605,-.1734,1.2746;-3.0097,.6793,1.4272;-3.0075,-.1991,.9909;-2.8122,-1.6574,.0636;-3.3743,-2.4322,.1198;-2.2096,2.3072,-.8923;-2.655,1.9687,-.104;-1.3803,2.6928,-.5636;-.4287,1.2905,2.2963;.0613,.4854,2.0917;-1.3616,1.0695,2.124;.245,2.9727,.4083;.0247,2.3864,1.184;.4229,3.848,.7581; -1010.55794447 1094.96927950 -2105.52722397 -3582.50298665 1476.97576268 -2014.98573656 1004.42779209 2.00610313 61.000056548760 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-11.2448 -11.1335 -10.9611 -10.6109 -10.5145 -10.3615 -10.3235 -10.1546 -9.9884 1.9895 2.8690 3.2883 3.5361 4.5175 4.5910 5.6118 5.8446 5.9041 6.2487 7.0906 7.4884 7.7818 7.8026 8.1724 8.6435 8.8765 8.9678 9.2232 9.5504 10.2703 10.8594 11.7727 13.1767 14.1058 15.1446 21.1822 22.2591 22.3962 22.5441 23.0115 23.2249 23.5669 23.8632 24.0221 24.2499 24.3693 24.7062 25.1743 25.5069 25.7417 25.9110 26.1063 26.4647 26.5864 26.8690 27.5878 27.8092 27.9150 28.3963 28.7745 29.2722 29.4198 29.7137 30.1527 30.3441 30.6166 30.8624 31.0594 31.1988 31.5104 31.8570 32.1665 32.3195 32.4615 32.8345 33.2885 33.3991 33.5548 34.0903 34.4206 34.5769 34.8962 35.1995 35.7989 36.3213 36.5284 36.5550 36.7367 36.9638 37.2577 37.8597 38.6245 39.3697 40.6776 40.8792 41.8377 42.5420 44.9305 45.8776 46.0333 46.8011 47.3026 47.3544 47.4152 47.6420 47.7603 47.7919 47.8431 47.9238 48.0676 48.1077 48.1537 48.2785 48.3372 48.4076 48.4355 48.6289 48.6581 48.7217 48.8234 48.9572 49.3136 49.5092 49.8170 50.1617 50.3171 51.0387 51.4154 51.9364 52.2058 52.4784 52.9172 53.3352 53.7176 53.8919 54.1996 54.3766 55.2497 57.5052 60.6520 64.9334 65.9756 66.9509 67.3261 67.9863 68.6017 68.7610 69.1478 69.4586 69.5746 70.0845 70.4064 72.3722 73.1908 73.6654 73.9975 74.2005 75.1308 75.2963 75.8852 77.9446 81.4411 82.8772 87.9008 88.8968 89.4169 270.6398 687.1753 688.2142 690.3705 691.1037 693.1659 693.6164 695.5332 695.9609 698.9613 890.3342 891.2619 899.3304 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.740686 -0.397510 -0.412401 -0.354926 -0.813933 0.515481 0.514634 0.434861 0.443797 0.481620 -0.896657 0.461186 -0.884329 0.437953 0.457092 0.467617 -0.827418 0.446767 -0.875383 0.467477 -0.880780 0.440531 -0.879822 0.435813 0.447785 -0.888526 0.450026 0.453025 -0.884541 0.465627 0.434248 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2593 9.3975 9.4124 9.3549 8.8139 0.4845 0.4854 0.5651 0.5562 0.5184 8.8967 0.5388 8.8843 0.5620 0.5429 0.5324 8.8274 0.5532 8.8754 0.5325 8.8808 0.5595 8.8798 0.5642 0.5522 8.8885 0.5500 0.5470 8.8845 0.5344 0.5658 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7407 -0.3975 -0.4124 -0.3549 -0.8139 0.5155 0.5146 0.4349 0.4438 0.4816 -0.8967 0.4612 -0.8843 0.4380 0.4571 0.4676 -0.8274 0.4468 -0.8754 0.4675 -0.8808 0.4405 -0.8798 0.4358 0.4478 -0.8885 0.4500 0.4530 -0.8845 0.4656 0.4342 3.5996 1.0176 0.9972 1.0575 1.8048 0.7585 0.7555 0.7931 0.7883 0.7849 1.6787 0.8091 1.6806 0.8111 0.8130 0.8092 1.7163 0.7958 1.6819 0.8023 1.6741 0.7893 1.6698 0.8206 0.8171 1.6642 0.8070 0.8139 1.6807 0.8083 0.7936 3.5996 1.0176 0.9972 1.0575 1.8048 0.7585 0.7555 0.7931 0.7883 0.7849 1.6787 0.8091 1.6806 0.8111 0.8130 0.8092 1.7163 0.7958 1.6819 0.8023 1.6741 0.7893 1.6698 0.8206 0.8171 1.6642 0.8070 0.8139 1.6807 0.8083 0.7936 -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 0.8600 0.8542 1.0180 0.7709 0.1146 0.4964 0.4795 0.2506 0.2696 0.7908 0.7808 0.6612 0.6742 0.6770 0.1310 0.7534 0.6262 0.1341 0.1819 0.7612 0.6592 0.1183 0.1386 0.7878 0.7366 0.7087 0.1081 0.7326 0.6948 0.1917 0.6117 0.7908 0 1 0 2 0 3 0 4 1 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 14 16 15 22 16 17 18 19 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013426766 -1010.461014633321 -11.32812 9.36425 -1.96387 17.69865 -17.45571 0.24294 2.03135 -0.50917 1.52218 2.49656 6.34576 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8881,-1.5903,-.1725;-.2406,-2.4272,-.1777;.985,-.9736,1.0974;2.033,-2.298,-.4253;.6971,-.5547,-1.2271;-.2465,-.3438,-1.6035;1.2931,.3091,-1.1839;-3.7842,.7106,1.9912;4.09,-.5486,.1437;-1.8939,-1.983,.0721;2.077,1.4962,-1.016;1.5254,2.1397,-.5261;-1.5603,.0441,-2.114;-2.2277,-.5743,-1.7968;2.8039,1.2223,-.4205;-1.8218,.9317,-1.7509;3.8259,.1994,.6875;3.1605,-.1734,1.2746;-3.0097,.6793,1.4272;-3.0075,-.1991,.9909;-2.8122,-1.6574,.0636;-3.3743,-2.4322,.1198;-2.2096,2.3072,-.8923;-2.655,1.9687,-.104;-1.3803,2.6928,-.5636;-.4287,1.2905,2.2963;.0613,.4854,2.0917;-1.3616,1.0695,2.124;.245,2.9727,.4083;.0247,2.3864,1.184;.4229,3.848,.7581; 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 1094.9692794974 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 1.883e-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 0.012 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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