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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.7761,-.0401,.6537;2.6095,.4796,1.6026;.9782,1.0291,.107;2.4246,-.6724,-.3858;.8662,-1.034,1.316;.4525,-.7002,2.1885;.1271,-1.4798,.7212;.5351,1.0965,-1.5261;-2.7242,.3653,-3.2406;-.9127,-2.0111,-.116;-1.6666,-1.3923,-.1191;-.2571,-.0405,3.3646;-.8281,.6329,2.9189;-.5544,-2.0356,-1.032;.3804,.4466,3.8924;.2267,1.0506,-2.453;.8258,1.6003,-2.9628;-2.5318,.9935,-2.5414;-1.5688,1.1462,-2.5868;-1.6004,1.6683,1.8017;-2.1184,1.1218,1.1846;-.8637,1.9919,1.276;.3719,-1.81,-2.503;1.2617,-2.0036,-2.1941;.3744,-.8505,-2.6452;-2.8613,-.0064,-.109;-2.8221,.3937,-1.0142;-3.7804,-.2217,.0624; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.1679221210 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 1.889e-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 0.011 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.7761,-.0401,.6537;2.6095,.4796,1.6026;.9782,1.0291,.107;2.4246,-.6724,-.3858;.8662,-1.034,1.316;.4525,-.7002,2.1885;.1271,-1.4798,.7212;.5351,1.0965,-1.5261;-2.7242,.3653,-3.2406;-.9127,-2.0111,-.116;-1.6666,-1.3923,-.1191;-.2571,-.0405,3.3646;-.8281,.6329,2.9189;-.5544,-2.0356,-1.032;.3804,.4466,3.8924;.2267,1.0506,-2.453;.8258,1.6003,-2.9628;-2.5318,.9935,-2.5414;-1.5688,1.1462,-2.5868;-1.6004,1.6683,1.8017;-2.1184,1.1218,1.1846;-.8637,1.9919,1.276;.3719,-1.81,-2.503;1.2617,-2.0036,-2.1941;.3744,-.8505,-2.6452;-2.8613,-.0064,-.109;-2.8221,.3937,-1.0142;-3.7804,-.2217,.0624; -934.26804009 948.16792212 -1882.43596222 -3184.21376156 1301.77779934 -1862.89842620 928.63038611 2.00607093 56.000065344446 56.000065344446 112.000130688892 -59.252491586517 -5.081977799382 -64.334469385899 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0216 -681.4379 -681.2374 -531.5411 -531.1793 -531.0700 -531.0696 -530.6717 -530.5758 -530.4919 -530.4436 -192.1823 -35.6141 -34.3721 -34.1873 -31.5553 -31.4841 -31.2715 -30.8597 -30.7907 -30.5953 -30.2877 -30.1315 -17.7937 -17.4213 -17.3669 -17.1960 -16.9558 -16.6026 -16.5480 -16.3706 -16.3383 -15.9157 -15.2381 -14.8684 -14.0989 -13.6676 -13.5456 -13.0591 -12.9634 -12.7049 -12.6235 -12.3748 -12.3124 -12.1654 -11.8077 -11.6584 -11.4124 -11.3375 -11.2639 -11.0092 -10.8066 -10.4909 -10.4212 -10.2044 -10.1603 1.9467 2.9608 3.3539 3.8331 3.9530 4.5298 5.6867 6.2865 6.6848 7.0539 7.3656 7.5530 7.7121 8.2730 8.4770 8.7830 9.0117 9.2545 10.1430 10.6356 11.5849 12.5696 14.6717 15.1319 21.2988 21.7240 22.3416 22.5855 22.8421 23.1804 23.6400 23.8371 24.2957 24.6464 24.7937 25.0889 25.5970 25.8498 26.1966 26.3366 26.5832 26.9858 27.1863 27.7047 28.0299 28.6064 29.3252 29.4674 29.6569 29.7718 30.3142 30.4548 30.5938 30.9815 31.1998 31.4917 31.8804 32.0135 32.3735 32.6068 32.8620 33.0382 33.3445 33.5706 33.8934 34.7929 34.9501 35.1859 35.4078 35.8370 36.4272 36.8520 36.9892 37.4123 38.1410 38.3605 38.8130 39.4134 40.8871 41.4031 42.1527 45.1312 46.0883 46.3040 46.6930 47.0998 47.3233 47.3493 47.4436 47.5904 47.6695 47.7465 47.8618 47.8962 47.9846 48.0591 48.1225 48.2165 48.3648 48.3947 48.4856 48.6482 48.7003 48.9933 49.0904 49.2590 49.9323 50.3676 51.5231 52.1221 52.2396 52.6434 52.8225 53.1054 53.7320 54.0566 54.8185 56.0777 56.6725 60.3566 66.1973 66.6915 66.8612 67.1240 67.9206 68.4558 68.6182 69.0885 69.4371 69.6950 70.6544 72.7584 73.0250 73.4491 74.1609 74.6611 75.0794 75.7675 76.3699 80.6485 82.9136 87.7541 88.9587 89.9029 270.2532 687.3739 688.9474 689.5131 693.1123 693.2714 694.4257 695.5777 698.5321 890.0082 892.0064 899.5539 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.727543 -0.352509 -0.433598 -0.378113 -0.801034 0.512836 0.516636 0.485770 0.430152 -0.904606 0.454505 -0.863233 0.464877 0.458492 0.438699 -0.879841 0.445129 -0.860306 0.463157 -0.865045 0.452470 0.433745 -0.856225 0.441026 0.442730 -0.879837 0.468813 0.437765 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2725 9.3525 9.4336 9.3781 8.8010 0.4872 0.4834 0.5142 0.5698 8.9046 0.5455 8.8632 0.5351 0.5415 0.5613 8.8798 0.5549 8.8603 0.5368 8.8650 0.5475 0.5663 8.8562 0.5590 0.5573 8.8798 0.5312 0.5622 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7275 -0.3525 -0.4336 -0.3781 -0.8010 0.5128 0.5166 0.4858 0.4302 -0.9046 0.4545 -0.8632 0.4649 0.4585 0.4387 -0.8798 0.4451 -0.8603 0.4632 -0.8650 0.4525 0.4337 -0.8562 0.4410 0.4427 -0.8798 0.4688 0.4378 3.6198 1.0608 0.9741 1.0296 1.8315 0.7605 0.7532 0.7834 0.7959 1.6642 0.8144 1.6986 0.8080 0.8157 0.7904 1.6948 0.7850 1.6817 0.8031 1.6797 0.8129 0.8053 1.6889 0.7952 0.8191 1.6893 0.8043 0.7902 3.6198 1.0608 0.9741 1.0296 1.8315 0.7605 0.7532 0.7834 0.7959 1.6642 0.8144 1.6986 0.8080 0.8157 0.7904 1.6948 0.7850 1.6817 0.8031 1.6797 0.8129 0.8053 1.6889 0.7952 0.8191 1.6893 0.8043 0.7902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0256 0.7765 0.9713 0.7526 0.1259 0.5338 0.4884 0.2197 0.2585 0.6482 0.7961 0.6861 0.6572 0.1237 0.6426 0.7869 0.1638 0.1570 0.7834 0.1199 0.1020 0.6828 0.1734 0.7006 0.7757 0.1125 0.7781 0.7151 0.6279 0.7880 0 1 0 2 0 3 0 4 2 7 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011725776 -934.181432758531 -19.90102 18.42787 -1.47315 -0.46787 1.27536 0.80749 -6.89914 5.37777 -1.52137 2.26644 5.76084 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.7761,-.0401,.6537;2.6093,.4796,1.6026;.9782,1.0291,.1069;2.4247,-.6723,-.3859;.8662,-1.034,1.3157;.4524,-.7003,2.1882;.1271,-1.4798,.7208;.5352,1.0959,-1.5261;-2.7256,.3668,-3.2402;-.9128,-2.0109,-.1161;-1.6664,-1.3919,-.1205;-.2572,-.0406,3.3644;-.8284,.6326,2.9188;-.5535,-2.037,-1.0317;.3805,.4468,3.8917;.2264,1.0503,-2.4529;.8255,1.6,-2.9627;-2.5313,.9938,-2.5404;-1.5683,1.146,-2.5874;-1.6003,1.668,1.8015;-2.1185,1.122,1.1841;-.8638,1.9922,1.2759;.3726,-1.8103,-2.503;1.2621,-2.0029,-2.1925;.3747,-.851,-2.6454;-2.8615,-.0064,-.1086;-2.8223,.3938,-1.0137;-3.7807,-.2215,.063; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2003705473 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 1.888e-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 0.014 sec Total time needed 0.028 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.727509 -0.352459 -0.433615 -0.378134 -0.801021 0.512842 0.516644 0.485790 0.430139 -0.904617 0.454558 -0.863212 0.464883 0.458485 0.438677 -0.879846 0.445119 -0.860387 0.463213 -0.865089 0.452489 0.433745 -0.856204 0.441012 0.442694 -0.879804 0.468838 0.437751 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2725 9.3525 9.4336 9.3781 8.8010 0.4872 0.4834 0.5142 0.5699 8.9046 0.5454 8.8632 0.5351 0.5415 0.5613 8.8798 0.5549 8.8604 0.5368 8.8651 0.5475 0.5663 8.8562 0.5590 0.5573 8.8798 0.5312 0.5622 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7275 -0.3525 -0.4336 -0.3781 -0.8010 0.5128 0.5166 0.4858 0.4301 -0.9046 0.4546 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19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011726408 -934.181446044164 -19.90181 18.42728 -1.47453 -0.46756 1.27602 0.80846 -6.90037 5.37710 -1.52327 2.26896 5.76725 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.7761,-.0401,.6535;2.6093,.4796,1.6024;.9782,1.0291,.1067;2.4247,-.6724,-.386;.8662,-1.034,1.3155;.4524,-.7003,2.1879;.127,-1.4798,.7206;.5347,1.0958,-1.526;-2.725,.3668,-3.2399;-.9128,-2.0108,-.1162;-1.6667,-1.3922,-.1194;-.2574,-.0406,3.3641;-.8283,.6329,2.9185;-.5541,-2.0358,-1.0321;.3804,.4466,3.8915;.2262,1.0499,-2.453;.8253,1.5998,-2.9626;-2.5315,.9942,-2.5404;-1.5684,1.1464,-2.5864;-1.6005,1.6682,1.8012;-2.1184,1.1215,1.1841;-.8639,1.992,1.2756;.3733,-1.8106,-2.5026;1.2629,-2.003,-2.1925;.3754,-.8513,-2.6454;-2.8616,-.0064,-.1086;-2.8225,.3941,-1.0136;-3.7807,-.2216,.0631; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2151437169 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 1.888e-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 0.019 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.727491 -0.352436 -0.433638 -0.378142 -0.800989 0.512824 0.516642 0.485783 0.430140 -0.904607 0.454545 -0.863222 0.464880 0.458517 0.438681 -0.879846 0.445125 -0.860395 0.463202 -0.865082 0.452483 0.433731 -0.856189 0.441022 0.442696 -0.879840 0.468850 0.437775 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2725 9.3524 9.4336 9.3781 8.8010 0.4872 0.4834 0.5142 0.5699 8.9046 0.5455 8.8632 0.5351 0.5415 0.5613 8.8798 0.5549 8.8604 0.5368 8.8651 0.5475 0.5663 8.8562 0.5590 0.5573 8.8798 0.5312 0.5622 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7275 -0.3524 -0.4336 -0.3781 -0.8010 0.5128 0.5166 0.4858 0.4301 -0.9046 0.4545 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19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011727102 -934.181438913457 -19.90159 18.42749 -1.47410 -0.46708 1.27514 0.80807 -6.89756 5.37617 -1.52139 2.26728 5.76298 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.776,-.0402,.6534;2.6092,.4796,1.6023;.9782,1.029,.1065;2.4248,-.6725,-.3861;.8661,-1.0341,1.3153;.4524,-.7003,2.1878;.1268,-1.4797,.7205;.5346,1.0956,-1.5261;-2.7257,.3679,-3.2397;-.9128,-2.0107,-.1164;-1.6666,-1.3919,-.1199;-.2574,-.0406,3.364;-.8286,.6324,2.9182;-.5539,-2.0361,-1.0322;.3803,.447,3.8911;.226,1.0497,-2.453;.8251,1.5996,-2.9626;-2.5315,.9948,-2.5398;-1.5683,1.1462,-2.5857;-1.6006,1.6681,1.8011;-2.1186,1.1217,1.1839;-.8641,1.9923,1.2755;.3741,-1.8111,-2.5022;1.2638,-2.0031,-2.1921;.3757,-.8518,-2.645;-2.8617,-.0063,-.1084;-2.8225,.3941,-1.0134;-3.7808,-.2217,.0632; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2304945925 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 1.888e-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 4 195.8014096 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11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011727513 -934.181443726154 -19.90216 18.42710 -1.47505 -0.46639 1.27453 0.80814 -6.89684 5.37443 -1.52241 2.26861 5.76635 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.2304945925 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 1.888e-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 0.010 sec Total time needed 0.038 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 4 195.8014096 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