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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0298,.8969,.3668;-.7351,.7618,1.5189;.3024,2.2311,.1032;1.2042,.1629,.4622;-.8014,.3711,-.7891;-1.0197,-.6394,-.77;-.4355,.6126,-1.7055;2.9123,1.3596,-1.466;-2.2216,-3.5076,1.8264;-.4885,-.6464,2.7214;.258,.9661,-3.0404;1.1148,1.3661,-2.7602;-1.2919,-2.088,-.8252;-1.3651,-2.5441,.0597;-.2077,1.6461,-3.5321;-.6106,-2.5614,-1.3074;-1.3529,-3.2868,1.4861;-.9435,-2.683,2.1495;2.4207,2.074,-1.8801;1.9186,2.4589,-1.1506;-.265,-1.4893,3.1416;.6935,-1.5242,3.1114; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 666.9227968861 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.068e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0298,.8969,.3668;-.7351,.7618,1.5189;.3024,2.2311,.1032;1.2042,.1629,.4622;-.8014,.3711,-.7891;-1.0197,-.6394,-.77;-.4355,.6126,-1.7055;2.9123,1.3596,-1.466;-2.2216,-3.5076,1.8264;-.4885,-.6464,2.7214;.258,.9661,-3.0404;1.1148,1.3661,-2.7602;-1.2919,-2.088,-.8252;-1.3651,-2.5441,.0597;-.2077,1.6461,-3.5321;-.6106,-2.5614,-1.3074;-1.3529,-3.2868,1.4861;-.9435,-2.683,2.1495;2.4207,2.074,-1.8801;1.9186,2.4589,-1.1506;-.265,-1.4893,3.1416;.6935,-1.5242,3.1114; -781.68972249 666.92279689 -1448.61251937 -2412.74404607 964.13152670 -1558.71536238 777.02563989 2.00600248 45.999923137637 45.999923137637 91.999846275273 -49.234125481144 -4.185668863825 -53.419794344968 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7392 -681.6609 -681.5371 -531.3518 -530.9809 -530.9585 -530.7469 -530.6621 -530.4672 -192.2986 -35.7039 -34.4593 -34.3191 -31.7153 -31.1388 -30.9100 -30.7209 -30.5736 -30.1831 -17.8000 -17.6984 -16.8958 -16.7249 -16.6504 -16.5124 -16.4440 -15.9863 -15.2731 -15.0708 -13.8602 -13.4320 -13.2355 -13.0801 -12.6376 -12.5917 -12.3608 -12.1974 -11.9848 -11.7152 -11.5094 -11.3020 -10.8626 -10.6174 -10.5399 -10.4505 -10.2980 2.7063 3.0805 3.7324 4.0383 4.3495 5.5893 6.0947 6.8075 7.6569 7.7776 7.8738 8.5170 8.9346 9.2040 10.0911 10.4798 11.0960 13.2383 14.2393 15.0453 21.8531 22.1991 22.3598 22.9325 23.4042 23.6286 24.1383 24.7706 24.9574 25.1832 25.4523 26.2999 26.4934 27.0890 27.2879 27.7717 28.3795 28.6077 29.7109 29.9795 30.3074 30.7565 30.9615 31.5570 31.9559 31.9847 32.3315 32.4762 32.8171 33.1792 33.2576 33.3704 33.8544 34.0814 34.4337 34.6603 34.8858 35.7826 36.3109 36.5917 36.9094 37.3973 37.8406 39.8280 40.7968 40.8723 42.2805 45.2806 45.6749 46.1043 46.7758 47.3749 47.5485 47.6322 47.7409 47.8727 47.9878 48.0621 48.2114 48.2422 48.4404 48.5216 48.6069 48.7091 48.9006 48.9680 49.2426 49.6202 50.4127 51.4292 52.0987 52.6104 52.8777 53.5736 53.7942 55.9778 56.9711 59.7034 65.3975 66.8435 67.0988 67.5878 68.1027 68.8406 69.0149 69.4943 69.8831 72.4152 73.8062 73.8917 74.9753 75.5638 76.7076 79.9598 82.2457 88.3209 89.1196 89.2930 270.2447 687.5719 688.5264 691.9418 693.5728 695.6880 698.0185 890.6635 891.7066 899.6979 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725401 -0.379300 -0.383242 -0.392505 -0.803991 0.524322 0.507697 0.440211 0.428531 0.472074 -0.865056 0.464888 -0.879861 0.476289 0.436602 0.433778 -0.875474 0.464087 -0.836680 0.462105 -0.854373 0.434498 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2746 9.3793 9.3832 9.3925 8.8040 0.4757 0.4923 0.5598 0.5715 0.5279 8.8651 0.5351 8.8799 0.5237 0.5634 0.5662 8.8755 0.5359 8.8367 0.5379 8.8544 0.5655 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 0.7254 -0.3793 -0.3832 -0.3925 -0.8040 0.5243 0.5077 0.4402 0.4285 0.4721 -0.8651 0.4649 -0.8799 0.4763 0.4366 0.4338 -0.8755 0.4641 -0.8367 0.4621 -0.8544 0.4345 3.6311 1.0396 1.0286 1.0122 1.8323 0.7458 0.7664 0.7906 0.7974 0.7903 1.6913 0.8077 1.6730 0.8006 0.7911 0.7929 1.6659 0.8092 1.7181 0.7913 1.6939 0.7929 3.6311 1.0396 1.0286 1.0122 1.8323 0.7458 0.7664 0.7906 0.7974 0.7903 1.6913 0.8077 1.6730 0.8006 0.7911 0.7929 1.6659 0.8092 1.7181 0.7913 1.6939 0.7929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9153 0.9314 0.9645 0.7218 0.5118 0.5459 0.2270 0.2143 0.7855 0.7970 0.6991 0.6478 0.7900 0.1590 0.6078 0.7912 0.1909 0.6462 0.1626 0.7292 0.7927 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007903972 -781.621936183126 -1.26753 1.53201 0.26447 -10.24541 9.48588 -0.75953 -5.33877 4.65376 -0.68500 1.05644 2.68526 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0294,.8974,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8011,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4885,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5456,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6838,2.1501;2.422,2.0736,-1.8797;1.9187,2.4601,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 666.8791445817 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.067e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0294,.8974,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8011,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4885,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5456,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6838,2.1501;2.422,2.0736,-1.8797;1.9187,2.4601,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; -781.68970875 666.87914458 -1448.56885333 -2412.66083627 964.09198294 -1558.71265700 777.02294825 2.00600595 45.999922320359 45.999922320359 91.999844640717 -49.233783023379 -4.185629561284 -53.419412584663 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7378 -681.6597 -681.5363 -531.3524 -530.9828 -530.9599 -530.7480 -530.6614 -530.4656 -192.2980 -35.7020 -34.4576 -34.3178 -31.7131 -31.1385 -30.9079 -30.7204 -30.5719 -30.1805 -17.7986 -17.6970 -16.8965 -16.7231 -16.6506 -16.5096 -16.4438 -15.9848 -15.2716 -15.0692 -13.8590 -13.4310 -13.2347 -13.0788 -12.6366 -12.5919 -12.3589 -12.1962 -11.9842 -11.7126 -11.5082 -11.3011 -10.8625 -10.6185 -10.5399 -10.4501 -10.2957 2.7052 3.0802 3.7309 4.0372 4.3490 5.5872 6.0943 6.8051 7.6576 7.7785 7.8719 8.5133 8.9350 9.2022 10.0878 10.4806 11.0970 13.2377 14.2390 15.0446 21.8554 22.2002 22.3586 22.9326 23.4037 23.6263 24.1372 24.7688 24.9554 25.1828 25.4505 26.3010 26.4915 27.0888 27.2866 27.7708 28.3742 28.6058 29.7112 29.9774 30.3080 30.7558 30.9577 31.5540 31.9549 31.9815 32.3298 32.4773 32.8190 33.1804 33.2590 33.3694 33.8528 34.0837 34.4331 34.6618 34.8857 35.7849 36.3144 36.5917 36.9118 37.3965 37.8421 39.8273 40.7963 40.8732 42.2801 45.2804 45.6751 46.1030 46.7752 47.3772 47.5485 47.6317 47.7422 47.8724 47.9878 48.0630 48.2127 48.2438 48.4427 48.5224 48.6066 48.7088 48.8985 48.9671 49.2411 49.6218 50.4103 51.4277 52.0991 52.6123 52.8761 53.5726 53.7903 55.9746 56.9713 59.7048 65.3889 66.8420 67.0975 67.5863 68.1032 68.8369 69.0100 69.4915 69.8829 72.4086 73.8011 73.8860 74.9727 75.5563 76.7077 79.9493 82.2443 88.3204 89.1174 89.2920 270.2439 687.5667 688.5241 691.9383 693.5720 695.6795 698.0154 890.6635 891.7058 899.6972 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725505 -0.379360 -0.383315 -0.392533 -0.803997 0.524371 0.507643 0.440299 0.428511 0.472112 -0.864987 0.464847 -0.879935 0.476394 0.436600 0.433751 -0.875560 0.464145 -0.836609 0.462021 -0.854385 0.434485 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2745 9.3794 9.3833 9.3925 8.8040 0.4756 0.4924 0.5597 0.5715 0.5279 8.8650 0.5352 8.8799 0.5236 0.5634 0.5662 8.8756 0.5359 8.8366 0.5380 8.8544 0.5655 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 0.7255 -0.3794 -0.3833 -0.3925 -0.8040 0.5244 0.5076 0.4403 0.4285 0.4721 -0.8650 0.4648 -0.8799 0.4764 0.4366 0.4338 -0.8756 0.4641 -0.8366 0.4620 -0.8544 0.4345 3.6309 1.0395 1.0285 1.0122 1.8323 0.7457 0.7664 0.7905 0.7974 0.7902 1.6914 0.8078 1.6729 0.8005 0.7911 0.7929 1.6657 0.8091 1.7182 0.7913 1.6939 0.7929 3.6309 1.0395 1.0285 1.0122 1.8323 0.7457 0.7664 0.7905 0.7974 0.7902 1.6914 0.8078 1.6729 0.8005 0.7911 0.7929 1.6657 0.8091 1.7182 0.7913 1.6939 0.7929 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9152 0.9315 0.9644 0.7219 0.5118 0.5459 0.2270 0.2143 0.7854 0.7970 0.6991 0.6478 0.7900 0.1590 0.6077 0.7912 0.1908 0.6461 0.1626 0.7294 0.7927 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007902815 -781.621936452607 -1.26420 1.52741 0.26321 -10.25016 9.48929 -0.76087 -5.34126 4.65470 -0.68656 1.05809 2.68946 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0294,.8974,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8011,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4885,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5456,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6838,2.1501;2.422,2.0736,-1.8797;1.9187,2.4601,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 666.8791445817 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.067e-02 Time for diagonalization 0.009 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 0.020 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0294,.8974,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8011,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4885,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5456,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6838,2.1501;2.422,2.0736,-1.8797;1.9187,2.4601,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; -781.68970174 666.87914458 -1448.56884632 -2412.66037505 964.09152874 -1558.71219874 777.02249700 2.00600652 45.999922320377 45.999922320377 91.999844640755 -49.233770185412 -4.185629134794 -53.419399320206 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 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