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:-.8965,-.9628,.9576;-1.3907,-1.5355,-.2394;-1.8452,-1.0494,1.9432;.286,-1.5901,1.3081;-.568,.4923,.7141;-1.1777,1.0619,.1099;.4338,.6794,.4284;-.2206,1.0551,3.2577;1.1555,2.2786,-1.539;-.7059,-.352,-3.2621;1.7659,.9193,.0244;1.9984,.1168,-.5049;1.9628,-1.2959,-1.4706;1.388,-1.0555,-2.2167;2.2825,.8812,.873;1.4598,-1.9219,-.9422;.4997,2.4311,-2.2314;.5477,1.6433,-2.792;.3857,.5466,3.8051;.0394,-.3492,3.7518;.242,-.2189,-3.4648;.3566,-.4007,-4.3992;-1.8115,1.9576,-.9233;-1.0334,2.2824,-1.4395;-2.3104,1.4075,-1.5395;-2.3141,-.4935,-2.5311;-3.0725,-.9482,-2.9025;-2.1082,-.9345,-1.6873;2.8061,.6463,2.4452;1.9973,.6362,2.999;3.191,-.2299,2.549; 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 1095.8780451158 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 1.788e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.043 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:-.8965,-.9628,.9576;-1.3907,-1.5355,-.2394;-1.8452,-1.0494,1.9432;.286,-1.5901,1.3081;-.568,.4923,.7141;-1.1777,1.0619,.1099;.4338,.6794,.4284;-.2206,1.0551,3.2577;1.1555,2.2786,-1.539;-.7059,-.352,-3.2621;1.7659,.9193,.0244;1.9984,.1168,-.5049;1.9628,-1.2959,-1.4706;1.388,-1.0555,-2.2167;2.2825,.8812,.873;1.4598,-1.9219,-.9422;.4997,2.4311,-2.2314;.5477,1.6433,-2.792;.3857,.5466,3.8051;.0394,-.3492,3.7518;.242,-.2189,-3.4648;.3566,-.4007,-4.3992;-1.8115,1.9576,-.9233;-1.0334,2.2824,-1.4395;-2.3104,1.4075,-1.5395;-2.3141,-.4935,-2.5311;-3.0725,-.9482,-2.9025;-2.1082,-.9345,-1.6873;2.8061,.6463,2.4452;1.9973,.6362,2.999;3.191,-.2299,2.549; -1010.55006167 1095.87804512 -2106.42810678 -3584.21896423 1477.79085745 -2014.96912586 1004.41906420 2.00610402 61.000080260754 61.000080260754 122.000160521508 -64.256101303061 -5.527897953734 -69.783999256795 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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-11.3845 -11.3237 -11.0501 -10.6048 -10.4689 -10.3836 -10.3095 -10.1186 -10.0168 1.9297 2.8694 3.2089 3.9116 4.1427 4.2095 5.2293 5.4513 6.0853 6.3800 6.8197 7.3296 7.5881 7.8207 8.0206 8.2595 8.3603 8.6923 9.2778 9.5811 10.1077 11.0249 11.5084 13.2759 14.0257 15.3012 21.2198 22.0845 22.4179 22.5199 22.9887 23.1460 23.4490 23.7952 23.9872 24.3235 24.5798 24.8076 25.2249 25.3132 25.6302 25.9157 26.2010 26.6155 26.6650 27.0158 27.2243 27.8219 28.0538 28.4999 28.8618 28.9986 29.4501 29.5709 29.8575 30.0940 30.4242 30.8162 31.0246 31.1293 31.6697 31.8118 32.0107 32.5315 32.8656 33.0684 33.2377 33.6363 33.9828 34.0174 34.2102 34.3743 34.7722 35.2140 35.2687 35.5778 36.1070 36.2645 36.3923 37.1823 37.5346 37.9550 37.9939 38.3596 38.7263 40.5645 41.3875 42.0663 45.0930 45.6188 45.8406 46.2412 47.1951 47.2861 47.3900 47.5362 47.6562 47.7305 47.8497 47.8686 47.9540 48.0870 48.2313 48.2565 48.3593 48.3919 48.4819 48.5827 48.6484 48.6509 48.7036 48.8341 48.9647 49.0402 49.3767 49.6571 50.3805 50.7913 51.0120 52.1629 52.4129 52.5232 53.0522 53.3163 53.4776 53.8391 54.4299 54.8363 55.9022 57.5814 60.0724 65.0833 66.0044 66.3390 66.9672 67.7318 68.1019 68.1628 68.3879 69.1687 69.7218 69.9264 72.1433 72.4325 72.7339 73.0163 73.1418 73.6854 74.1003 74.6474 75.7201 76.7917 80.4784 82.7985 88.0765 88.8061 89.4700 270.4427 686.5032 687.5904 690.7155 691.0632 692.1289 693.3149 694.1865 695.9573 699.2886 890.7831 891.6542 900.1277 -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 0.723158 -0.408663 -0.358288 -0.390372 -0.830591 0.505579 0.506834 0.447490 0.446485 0.462892 -0.930167 0.465211 -0.860948 0.450256 0.477680 0.444365 -0.867763 0.438160 -0.827229 0.453110 -0.870872 0.436070 -0.879417 0.460279 0.440313 -0.875746 0.441532 0.477499 -0.859290 0.457803 0.424632 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 4.2768 9.4087 9.3583 9.3904 8.8306 0.4944 0.4932 0.5525 0.5535 0.5371 8.9302 0.5348 8.8609 0.5497 0.5223 0.5556 8.8678 0.5618 8.8272 0.5469 8.8709 0.5639 8.8794 0.5397 0.5597 8.8757 0.5585 0.5225 8.8593 0.5422 0.5754 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 0.7232 -0.4087 -0.3583 -0.3904 -0.8306 0.5056 0.5068 0.4475 0.4465 0.4629 -0.9302 0.4652 -0.8609 0.4503 0.4777 0.4444 -0.8678 0.4382 -0.8272 0.4531 -0.8709 0.4361 -0.8794 0.4603 0.4403 -0.8757 0.4415 0.4775 -0.8593 0.4578 0.4246 3.6364 1.0038 1.0571 1.0101 1.7904 0.7718 0.7620 0.7887 0.8046 0.8057 1.6666 0.8097 1.6865 0.8134 0.8007 0.7933 1.6794 0.8205 1.7206 0.7835 1.6844 0.7920 1.6900 0.8147 0.8117 1.6833 0.7887 0.7870 1.6824 0.8123 0.8005 3.6364 1.0038 1.0571 1.0101 1.7904 0.7718 0.7620 0.7887 0.8046 0.8057 1.6666 0.8097 1.6865 0.8134 0.8007 0.7933 1.6794 0.8205 1.7206 0.7835 1.6844 0.7920 1.6900 0.8147 0.8117 1.6833 0.7887 0.7870 1.6824 0.8123 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8481 1.0160 0.9453 0.7217 0.1103 0.5181 0.4726 0.2452 0.2797 0.7713 0.7463 0.6664 0.1353 0.6383 0.6215 0.1659 0.7047 0.7716 0.1074 0.1748 0.7297 0.1644 0.7677 0.1353 0.7903 0.6492 0.7461 0.7867 0.6671 0.6754 0.7999 0 1 0 2 0 3 0 4 1 27 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013667824 -1010.456220137510 8.23529 -8.77076 -0.53548 10.39757 -11.47061 -1.07305 -12.25971 10.18251 -2.07721 2.39853 6.09658 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:-.8967,-.9621,.9564;-1.3879,-1.5346,-.2423;-1.848,-1.049,1.9395;.285,-1.5903,1.3093;-.5675,.4928,.7142;-1.1772,1.0633,.1107;.4346,.6797,.4288;-.2181,1.0557,3.261;1.1554,2.2777,-1.5379;-.7061,-.3585,-3.2602;1.7667,.9183,.024;1.9982,.1144,-.5039;1.9614,-1.2967,-1.4719;1.3859,-1.0553,-2.2171;2.282,.88,.8733;1.4583,-1.9219,-.9428;.4991,2.4303,-2.2298;.5491,1.6438,-2.7921;.3879,.5457,3.8062;.0401,-.3488,3.7515;.2403,-.2161,-3.4644;.356,-.399,-4.3984;-1.8122,1.957,-.9233;-1.0336,2.2835,-1.4377;-2.3097,1.4071,-1.5407;-2.3163,-.4906,-2.5293;-3.0717,-.948,-2.9037;-2.1043,-.9395,-1.6911;2.8062,.6466,2.4449;1.9965,.6385,2.9965;3.19,-.2265,2.5513; 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 1095.9941726693 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 1.789e-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 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:-.8967,-.9621,.9564;-1.3879,-1.5346,-.2423;-1.848,-1.049,1.9395;.285,-1.5903,1.3093;-.5675,.4928,.7142;-1.1772,1.0633,.1107;.4346,.6797,.4288;-.2181,1.0557,3.261;1.1554,2.2777,-1.5379;-.7061,-.3585,-3.2602;1.7667,.9183,.024;1.9982,.1144,-.5039;1.9614,-1.2967,-1.4719;1.3859,-1.0553,-2.2171;2.282,.88,.8733;1.4583,-1.9219,-.9428;.4991,2.4303,-2.2298;.5491,1.6438,-2.7921;.3879,.5457,3.8062;.0401,-.3488,3.7515;.2403,-.2161,-3.4644;.356,-.399,-4.3984;-1.8122,1.957,-.9233;-1.0336,2.2835,-1.4377;-2.3097,1.4071,-1.5407;-2.3163,-.4906,-2.5293;-3.0717,-.948,-2.9037;-2.1043,-.9395,-1.6911;2.8062,.6466,2.4449;1.9965,.6385,2.9965;3.19,-.2265,2.5513; -1010.55009251 1095.99417267 -2106.54426518 -3584.44801651 1477.90375133 -2014.97780966 1004.42771715 2.00609539 61.000080197611 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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:-.8964,-.9614,.9537;-1.382,-1.5337,-.2482;-1.852,-1.0498,1.9327;.2842,-1.5898,1.3107;-.567,.4933,.7138;-1.177,1.0638,.1104;.4352,.68,.4285;-.2166,1.0576,3.2663;1.156,2.275,-1.5361;-.7084,-.3497,-3.2628;1.768,.9166,.024;1.9982,.1133,-.5054;1.9593,-1.2992,-1.4714;1.3847,-1.0562,-2.2168;2.2834,.8761,.8733;1.4546,-1.9234,-.9428;.5001,2.4298,-2.2276;.5472,1.6433,-2.7902;.3901,.5456,3.8079;.0419,-.3482,3.7502;.2404,-.2194,-3.4637;.3562,-.3972,-4.3987;-1.812,1.9583,-.922;-1.0336,2.2836,-1.4373;-2.3104,1.408,-1.5383;-2.3161,-.4953,-2.5321;-3.0718,-.9542,-2.9037;-2.1061,-.9369,-1.6895;2.8051,.6483,2.445;1.9957,.6398,2.9959;3.1925,-.2202,2.5549; 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 1096.0581007833 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 1.787e-02 Time for diagonalization 0.015 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 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H O H O H O H H O H H O H H 4.2765 9.4096 9.3582 9.3907 8.8301 0.4942 0.4932 0.5526 0.5534 0.5371 8.9303 0.5348 8.8611 0.5496 0.5222 0.5556 8.8679 0.5620 8.8272 0.5466 8.8710 0.5639 8.8794 0.5396 0.5596 8.8760 0.5586 0.5224 8.8601 0.5420 0.5747 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 0.7235 -0.4096 -0.3582 -0.3907 -0.8301 0.5058 0.5068 0.4474 0.4466 0.4629 -0.9303 0.4652 -0.8611 0.4504 0.4778 0.4444 -0.8679 0.4380 -0.8272 0.4534 -0.8710 0.4361 -0.8794 0.4604 0.4404 -0.8760 0.4414 0.4776 -0.8601 0.4580 0.4253 3.6359 1.0025 1.0573 1.0096 1.7910 0.7714 0.7620 0.7885 0.8045 0.8058 1.6665 0.8098 1.6866 0.8133 0.8005 0.7932 1.6792 0.8207 1.7208 0.7832 1.6843 0.7920 1.6902 0.8145 0.8115 1.6829 0.7888 0.7869 1.6818 0.8123 0.7998 3.6359 1.0025 1.0573 1.0096 1.7910 0.7714 0.7620 0.7885 0.8045 0.8058 1.6665 0.8098 1.6866 0.8133 0.8005 0.7932 1.6792 0.8207 1.7208 0.7832 1.6843 0.7920 1.6902 0.8145 0.8115 1.6829 0.7888 0.7869 1.6818 0.8123 0.7998 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8460 1.0166 0.9447 0.7232 0.1108 0.5177 0.4725 0.2454 0.2798 0.7717 0.7460 0.6661 0.1357 0.6381 0.6210 0.1661 0.7045 0.7715 0.1075 0.1750 0.7298 0.1644 0.7676 0.1356 0.7902 0.6491 0.7462 0.7868 0.6666 0.6752 0.7994 0 1 0 2 0 3 0 4 1 27 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013671746 -1010.456241232082 8.23563 -8.76805 -0.53242 10.40233 -11.46180 -1.05947 -12.21361 10.14986 -2.06375 2.38012 6.04980 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:-.8961,-.9611,.9527;-1.3796,-1.5328,-.2506;-1.8531,-1.0501,1.9302;.2841,-1.5894,1.311;-.5667,.4936,.7139;-1.1769,1.0642,.1107;.4355,.68,.4281;-.2171,1.0587,3.2683;1.1562,2.2744,-1.535;-.7084,-.3528,-3.2623;1.7683,.9157,.0236;1.9982,.1117,-.5048;1.9579,-1.3,-1.4718;1.3831,-1.0567,-2.217;2.2836,.8763,.8731;1.4531,-1.9243,-.9433;.5005,2.4295,-2.2266;.5474,1.6431,-2.7893;.3902,.5458,3.8086;.0429,-.3483,3.749;.2396,-.2177,-3.464;.356,-.3968,-4.3986;-1.8121,1.9583,-.9216;-1.0337,2.2833,-1.4373;-2.311,1.4081,-1.5375;-2.3166,-.4948,-2.5324;-3.0716,-.9548,-2.9041;-2.1055,-.9368,-1.6902;2.8043,.6495,2.4448;1.9955,.6396,2.9969;3.1955,-.2181,2.5563; 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 1096.1270598740 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 1.786e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:-.8961,-.9611,.9527;-1.3796,-1.5328,-.2506;-1.8531,-1.0501,1.9302;.2841,-1.5894,1.311;-.5667,.4936,.7139;-1.1769,1.0642,.1107;.4355,.68,.4281;-.2171,1.0587,3.2683;1.1562,2.2744,-1.535;-.7084,-.3528,-3.2623;1.7683,.9157,.0236;1.9982,.1117,-.5048;1.9579,-1.3,-1.4718;1.3831,-1.0567,-2.217;2.2836,.8763,.8731;1.4531,-1.9243,-.9433;.5005,2.4295,-2.2266;.5474,1.6431,-2.7893;.3902,.5458,3.8086;.0429,-.3483,3.749;.2396,-.2177,-3.464;.356,-.3968,-4.3986;-1.8121,1.9583,-.9216;-1.0337,2.2833,-1.4373;-2.311,1.4081,-1.5375;-2.3166,-.4948,-2.5324;-3.0716,-.9548,-2.9041;-2.1055,-.9368,-1.6902;2.8043,.6495,2.4448;1.9955,.6396,2.9969;3.1955,-.2181,2.5563; -1010.55007355 1096.12705987 -2106.67713342 -3584.71364500 1478.03651158 -2014.98122237 1004.43114882 2.00609193 61.000082813602 61.000082813602 122.000165627204 -64.257944567024 -5.528112616665 -69.786057183690 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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-11.3868 -11.3146 -11.0456 -10.6045 -10.4695 -10.3926 -10.3045 -10.1217 -10.0200 1.9371 2.8751 3.2152 3.9152 4.1491 4.2322 5.2369 5.4503 6.0977 6.3828 6.8285 7.3373 7.6011 7.8300 8.0269 8.2724 8.3670 8.6969 9.2888 9.5980 10.1130 11.0273 11.5074 13.2542 14.0255 15.2911 21.2151 22.0919 22.4214 22.5217 22.9929 23.1485 23.4482 23.7975 23.9909 24.3269 24.5731 24.8079 25.2214 25.3102 25.6375 25.9141 26.2051 26.6219 26.6623 27.0357 27.2247 27.8192 28.0535 28.5153 28.8622 29.0095 29.4511 29.5776 29.8651 30.0948 30.4355 30.8157 31.0254 31.1518 31.6738 31.8219 32.0085 32.5475 32.8553 33.0756 33.2457 33.6379 33.9764 34.0337 34.2110 34.3990 34.7817 35.2177 35.2665 35.5769 36.1221 36.2618 36.3924 37.1799 37.5225 37.9448 38.0018 38.3739 38.7280 40.5862 41.3922 42.0932 45.0917 45.6120 45.8350 46.2454 47.2080 47.2832 47.4012 47.5423 47.6605 47.7280 47.8467 47.8699 47.9489 48.0854 48.2294 48.2546 48.3447 48.3790 48.4817 48.5838 48.6349 48.6476 48.6980 48.8252 48.9537 49.0298 49.3751 49.6364 50.3895 50.7920 51.0157 52.1580 52.4189 52.5310 53.0600 53.3257 53.4802 53.8433 54.4487 54.8370 55.9054 57.5644 60.0993 65.1031 66.0110 66.3337 66.9875 67.7313 68.1566 68.2357 68.4045 69.1982 69.7081 69.9238 72.1706 72.4697 72.7457 73.0352 73.1651 73.7709 74.1200 74.7096 75.7711 76.7882 80.4755 82.8191 88.0351 88.7959 89.4622 270.4271 686.5196 687.5989 690.7269 691.0900 692.1474 693.3520 694.1946 695.9729 699.2921 890.7700 891.6560 900.1140 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 0.723418 -0.409838 -0.358080 -0.390716 -0.829969 0.505822 0.506822 0.447368 0.446602 0.462797 -0.930330 0.465265 -0.861040 0.450260 0.477911 0.444447 -0.868056 0.438198 -0.827093 0.453365 -0.870916 0.436061 -0.879405 0.460427 0.440512 -0.875898 0.441349 0.477576 -0.860117 0.458020 0.425238 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 4.2766 9.4098 9.3581 9.3907 8.8300 0.4942 0.4932 0.5526 0.5534 0.5372 8.9303 0.5347 8.8610 0.5497 0.5221 0.5556 8.8681 0.5618 8.8271 0.5466 8.8709 0.5639 8.8794 0.5396 0.5595 8.8759 0.5587 0.5224 8.8601 0.5420 0.5748 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 0.7234 -0.4098 -0.3581 -0.3907 -0.8300 0.5058 0.5068 0.4474 0.4466 0.4628 -0.9303 0.4653 -0.8610 0.4503 0.4779 0.4444 -0.8681 0.4382 -0.8271 0.4534 -0.8709 0.4361 -0.8794 0.4604 0.4405 -0.8759 0.4413 0.4776 -0.8601 0.4580 0.4252 3.6360 1.0022 1.0575 1.0096 1.7912 0.7714 0.7619 0.7885 0.8046 0.8059 1.6666 0.8097 1.6865 0.8134 0.8004 0.7932 1.6791 0.8205 1.7208 0.7832 1.6844 0.7920 1.6902 0.8145 0.8115 1.6830 0.7889 0.7869 1.6817 0.8123 0.7999 3.6360 1.0022 1.0575 1.0096 1.7912 0.7714 0.7619 0.7885 0.8046 0.8059 1.6666 0.8097 1.6865 0.8134 0.8004 0.7932 1.6791 0.8205 1.7208 0.7832 1.6844 0.7920 1.6902 0.8145 0.8115 1.6830 0.7889 0.7869 1.6817 0.8123 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8454 1.0168 0.9447 0.7236 0.1109 0.5176 0.4725 0.2454 0.2798 0.7718 0.7460 0.6661 0.1358 0.6381 0.6210 0.1660 0.7046 0.7715 0.1076 0.1749 0.7297 0.1644 0.7675 0.1357 0.7902 0.6490 0.7462 0.7868 0.6665 0.6751 0.7994 0 1 0 2 0 3 0 4 1 27 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013672833 -1010.456249250720 8.23615 -8.76423 -0.52808 10.39457 -11.45873 -1.06416 -12.19902 10.14093 -2.05809 2.37635 6.04021 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,-.9593,.9483;-1.3693,-1.5285,-.2608;-1.8577,-1.0518,1.9192;.2836,-1.5881,1.3123;-.5651,.4955,.7149;-1.1761,1.0668,.1126;.4369,.6802,.4274;-.217,1.0627,3.2769;1.1564,2.2706,-1.5313;-.711,-.3554,-3.2625;1.7697,.9122,.0226;1.9977,.1062,-.5038;1.9523,-1.3045,-1.4724;1.3778,-1.0589,-2.2172;2.284,.8744,.873;1.446,-1.9282,-.9447;.5006,2.4268,-2.2229;.5477,1.6412,-2.7865;.3911,.5448,3.8125;.046,-.35,3.7434;.2366,-.2156,-3.4638;.3545,-.3947,-4.3982;-1.8129,1.9579,-.9201;-1.0337,2.2832,-1.4345;-2.312,1.4087,-1.5369;-2.3192,-.4926,-2.5329;-3.0706,-.9571,-2.9063;-2.1016,-.9395,-1.6946;2.8032,.6559,2.4452;1.9941,.6423,2.9976;3.2059,-.2076,2.5642; 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 1096.4102332917 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 1.782e-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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50.7972 51.0253 52.1600 52.4308 52.5331 53.0746 53.3307 53.4895 53.8447 54.4717 54.8365 55.9119 57.5636 60.1291 65.0779 66.0258 66.3422 66.9932 67.7400 68.1610 68.2022 68.4085 69.2182 69.7036 69.9254 72.1670 72.4489 72.7438 73.0498 73.1735 73.7443 74.1202 74.7405 75.7764 76.7885 80.4834 82.8532 88.0059 88.8028 89.4633 270.4278 686.5232 687.5858 690.7431 691.1011 692.1553 693.3561 694.2072 695.9800 699.3046 890.7662 891.6688 900.1178 -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 0.723014 -0.410743 -0.357747 -0.390734 -0.829424 0.506082 0.506938 0.447252 0.446596 0.462533 -0.930427 0.465466 -0.861025 0.450091 0.478072 0.444516 -0.868406 0.438410 -0.826942 0.453585 -0.870829 0.436008 -0.879689 0.460484 0.440912 -0.875756 0.441136 0.477628 -0.860248 0.458040 0.425205 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 4.2770 9.4107 9.3577 9.3907 8.8294 0.4939 0.4931 0.5527 0.5534 0.5375 8.9304 0.5345 8.8610 0.5499 0.5219 0.5555 8.8684 0.5616 8.8269 0.5464 8.8708 0.5640 8.8797 0.5395 0.5591 8.8758 0.5589 0.5224 8.8602 0.5420 0.5748 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 0.7230 -0.4107 -0.3577 -0.3907 -0.8294 0.5061 0.5069 0.4473 0.4466 0.4625 -0.9304 0.4655 -0.8610 0.4501 0.4781 0.4445 -0.8684 0.4384 -0.8269 0.4536 -0.8708 0.4360 -0.8797 0.4605 0.4409 -0.8758 0.4411 0.4776 -0.8602 0.4580 0.4252 3.6365 1.0008 1.0579 1.0095 1.7920 0.7711 0.7617 0.7885 0.8047 0.8062 1.6666 0.8095 1.6866 0.8136 0.8002 0.7932 1.6788 0.8204 1.7210 0.7830 1.6844 0.7921 1.6900 0.8144 0.8111 1.6833 0.7891 0.7867 1.6813 0.8123 0.8000 3.6365 1.0008 1.0579 1.0095 1.7920 0.7711 0.7617 0.7885 0.8047 0.8062 1.6666 0.8095 1.6866 0.8136 0.8002 0.7932 1.6788 0.8204 1.7210 0.7830 1.6844 0.7921 1.6900 0.8144 0.8111 1.6833 0.7891 0.7867 1.6813 0.8123 0.8000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8433 1.0176 0.9445 0.7253 0.1113 0.5172 0.4723 0.2455 0.2797 0.7721 0.7457 0.6658 0.1365 0.6380 0.6207 0.1658 0.7046 0.7714 0.1077 0.1750 0.7294 0.1645 0.7672 0.1360 0.7903 0.6488 0.7459 0.7870 0.6660 0.6746 0.7995 0 1 0 2 0 3 0 4 1 27 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013678467 -1010.456252286684 8.23382 -8.74769 -0.51387 10.37832 -11.44547 -1.06715 -12.14646 10.10072 -2.04574 2.36388 6.00851 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,-.9591,.947;-1.367,-1.5275,-.2635;-1.8584,-1.0529,1.9165;.2837,-1.588,1.312;-.5649,.4959,.7152;-1.1761,1.0666,.1125;.4372,.6804,.4274;-.217,1.0628,3.2789;1.1568,2.2689,-1.5306;-.711,-.3558,-3.2629;1.7702,.911,.0229;1.9976,.1045,-.503;1.9511,-1.3056,-1.4726;1.3762,-1.0597,-2.2169;2.2845,.8739,.8733;1.4447,-1.9291,-.9446;.5012,2.4262,-2.222;.5472,1.6406,-2.7858;.3916,.5438,3.8124;.0464,-.3507,3.7416;.2364,-.2152,-3.4643;.3544,-.3944,-4.3987;-1.8125,1.9588,-.9191;-1.0339,2.2825,-1.4354;-2.3132,1.4094,-1.5345;-2.3189,-.4935,-2.5348;-3.071,-.9584,-2.9065;-2.1029,-.9362,-1.6939;2.8036,.6582,2.4459;1.9945,.6439,2.9981;3.2072,-.2038,2.5661; 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 1096.4521078716 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 1.781e-02 Time for diagonalization 0.015 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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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,-.9591,.947;-1.367,-1.5275,-.2635;-1.8584,-1.0529,1.9165;.2837,-1.588,1.312;-.5649,.4959,.7152;-1.1761,1.0666,.1125;.4372,.6804,.4274;-.217,1.0628,3.2789;1.1568,2.2689,-1.5306;-.711,-.3558,-3.2629;1.7702,.911,.0229;1.9976,.1045,-.503;1.9511,-1.3056,-1.4726;1.3762,-1.0597,-2.2169;2.2845,.8739,.8733;1.4447,-1.9291,-.9446;.5012,2.4262,-2.222;.5472,1.6406,-2.7858;.3916,.5438,3.8124;.0464,-.3507,3.7416;.2364,-.2152,-3.4643;.3544,-.3944,-4.3987;-1.8125,1.9588,-.9191;-1.0339,2.2825,-1.4354;-2.3132,1.4094,-1.5345;-2.3189,-.4935,-2.5348;-3.071,-.9584,-2.9065;-2.1029,-.9362,-1.6939;2.8036,.6582,2.4459;1.9945,.6439,2.9981;3.2072,-.2038,2.5661; 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 1096.4521078716 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 1.781e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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