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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2282,-.2898,-.4121;.549,-1.1195,.3773;-1.0568,.493,.3515;.6161,.518,-1.2295;-1.0432,-1.1315,-1.3561;-2.148,-1.3964,-1.143;2.0159,.96,-.6779;4.0145,-1.4534,1.0237;3.1922,4.0615,.8473;-5.0043,.6135,.5038;2.8801,1.1445,-.2176;2.8093,2.0032,.3271;-3.3305,-1.6571,-.929;-3.7538,-1.0002,-.2903;3.1166,.3293,.38;-3.4784,-2.5495,-.5978;2.6607,3.2992,1.0938;2.5649,3.315,2.0501;3.3204,-.8268,1.2498;2.4915,-1.3203,1.2958;-4.276,.0345,.7451;-3.5709,.5957,1.0825;-.8634,-.9915,-2.2923; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.7828320296 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 1.921e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.159 sec Total time needed 0.400 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2282,-.2898,-.4121;.549,-1.1195,.3773;-1.0568,.493,.3515;.6161,.518,-1.2295;-1.0432,-1.1315,-1.3561;-2.148,-1.3964,-1.143;2.0159,.96,-.6779;4.0145,-1.4534,1.0237;3.1922,4.0615,.8473;-5.0043,.6135,.5038;2.8801,1.1445,-.2176;2.8093,2.0032,.3271;-3.3305,-1.6571,-.929;-3.7538,-1.0002,-.2903;3.1166,.3293,.38;-3.4784,-2.5495,-.5978;2.6607,3.2992,1.0938;2.5649,3.315,2.0501;3.3204,-.8268,1.2498;2.4915,-1.3203,1.2958;-4.276,.0345,.7451;-3.5709,.5957,1.0825;-.8634,-.9915,-2.2923; -782.04872985 653.78283203 -1435.83156187 -2373.45147138 937.61990950 -1559.37429277 777.32556292 2.00607618 45.999999173080 45.999999173080 91.999998346159 -49.269569835377 -4.187649851962 -53.457219687339 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6689 -685.0292 -684.9094 -535.8667 -535.1043 -535.0226 -534.9334 -534.9009 -534.4900 -195.8951 -39.2974 -38.0949 -37.7487 -36.3326 -35.4732 -35.0845 -34.8843 -34.6407 -34.2659 -22.0288 -21.8558 -21.3981 -21.2337 -20.9207 -20.9171 -20.7454 -20.2865 -19.6348 -18.8771 -18.6637 -17.7801 -17.4039 -16.7420 -16.5619 -16.5093 -16.1001 -16.0234 -15.7513 -15.5801 -15.5104 -15.0135 -14.9125 -14.7950 -14.7575 -14.4343 -14.2480 -0.8412 -0.5135 -0.2488 0.3275 0.8521 1.6974 1.7601 2.1177 2.1494 4.0303 4.3131 4.4640 4.8108 5.5204 5.9507 6.1329 7.0707 8.0698 9.3298 10.2012 11.4654 16.9837 18.0547 18.2066 18.4593 18.7632 19.0925 19.4999 20.0718 20.8121 21.1053 21.7001 21.8786 22.2399 22.5212 22.7476 23.0235 23.3245 23.7446 24.2295 24.8848 25.7459 26.2198 26.9063 27.0200 27.4648 27.8318 28.1513 28.5394 28.6880 28.8159 29.0895 29.7635 30.0425 30.2988 30.9822 31.3663 31.5989 31.7659 32.0161 32.4017 33.2050 33.7051 34.2094 34.7936 34.9065 35.8965 37.3554 38.9987 41.5134 41.8219 41.9870 42.4422 43.1113 43.6591 43.7218 43.8360 43.8671 43.9333 44.0108 44.1324 44.3963 44.4891 44.5901 45.1413 45.4449 45.5208 45.8911 46.2089 46.5391 46.9845 47.1261 47.7807 48.5794 48.7627 49.2302 49.6602 52.2044 56.4844 58.6029 61.0769 61.5004 61.5527 63.7676 65.0576 65.3593 67.0584 67.9367 68.2117 68.8297 69.1296 69.8921 72.8983 74.5162 75.4045 77.6105 78.6624 84.1780 85.4272 85.5473 266.8296 683.5013 683.9575 686.9451 689.8012 693.1458 694.0219 886.4269 887.4824 895.2753 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765007 -0.373126 -0.358582 -0.414571 -0.767425 0.543743 0.527095 0.469832 0.472041 0.462504 -0.873636 0.514396 -0.866114 0.502073 0.512160 0.473049 -0.828715 0.469834 -0.834813 0.480150 -0.826946 0.465343 0.486702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2350 9.3731 9.3586 9.4146 8.7674 0.4563 0.4729 0.5302 0.5280 0.5375 8.8736 0.4856 8.8661 0.4979 0.4878 0.5270 8.8287 0.5302 8.8348 0.5198 8.8269 0.5347 0.5133 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 1.0000 0.7650 -0.3731 -0.3586 -0.4146 -0.7674 0.5437 0.5271 0.4698 0.4720 0.4625 -0.8736 0.5144 -0.8661 0.5021 0.5122 0.4730 -0.8287 0.4698 -0.8348 0.4802 -0.8269 0.4653 0.4867 3.5579 1.0399 1.0557 0.9964 1.8678 0.7065 0.7465 0.7641 0.7613 0.7695 1.7291 0.7610 1.7147 0.7725 0.7623 0.7619 1.7384 0.7634 1.7449 0.7697 1.7354 0.7726 0.7494 3.5579 1.0399 1.0557 0.9964 1.8678 0.7065 0.7465 0.7641 0.7613 0.7695 1.7291 0.7610 1.7147 0.7725 0.7623 0.7619 1.7384 0.7634 1.7449 0.7697 1.7354 0.7726 0.7494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 1.0072 0.7977 0.7271 0.1514 0.3657 0.7349 0.3330 0.5879 0.7617 0.7594 0.7680 0.5531 0.5218 0.2047 0.5738 0.7577 0.1939 0.2366 0.7614 0.7240 0.7569 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007353205 -781.984366959220 1.15929 -0.51798 0.64131 2.71969 -1.92721 0.79247 3.23982 -2.62162 0.61820 1.19225 3.03046 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9291;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.8011097185 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 1.921e-02 Time for diagonalization 0.005 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 0.019 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9291;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; -782.04872661 653.80110972 -1435.84983633 -2373.48588589 937.63604956 -1559.37807264 777.32934603 2.00607128 45.999999044152 45.999999044152 91.999998088305 -49.270038263432 -4.187682558530 -53.457720821962 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 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 0.0000 0.0000 -685.6724 -685.0298 -684.9108 -535.8667 -535.1050 -535.0247 -534.9317 -534.8967 -534.4871 -195.8949 -39.3020 -38.0985 -37.7505 -36.3333 -35.4718 -35.0873 -34.8875 -34.6391 -34.2652 -22.0294 -21.8593 -21.3966 -21.2327 -20.9248 -20.9136 -20.7481 -20.2866 -19.6367 -18.8789 -18.6672 -17.7813 -17.4038 -16.7435 -16.5625 -16.5108 -16.1012 -16.0240 -15.7522 -15.5820 -15.5104 -15.0145 -14.9141 -14.7939 -14.7596 -14.4324 -14.2459 -0.8409 -0.5105 -0.2497 0.3318 0.8555 1.6980 1.7597 2.1177 2.1526 4.0323 4.3150 4.4640 4.8110 5.5213 5.9530 6.1346 7.0718 8.0602 9.3375 10.2022 11.4699 16.9807 18.0591 18.2072 18.4577 18.7656 19.0909 19.4996 20.0704 20.8184 21.1091 21.6997 21.8768 22.2407 22.5245 22.7495 23.0272 23.3230 23.7482 24.2320 24.8887 25.7474 26.2191 26.9045 27.0213 27.4625 27.8316 28.1494 28.5415 28.6894 28.8175 29.0860 29.7623 30.0418 30.2983 30.9852 31.3680 31.5985 31.7662 32.0110 32.4024 33.2145 33.7069 34.2121 34.7912 34.9082 35.8912 37.3626 38.9998 41.5152 41.8252 41.9907 42.4418 43.1118 43.6609 43.7218 43.8343 43.8650 43.9334 44.0082 44.1323 44.3987 44.4899 44.5918 45.1424 45.4484 45.5266 45.8913 46.2078 46.5426 46.9862 47.1268 47.7829 48.5799 48.7608 49.2340 49.6596 52.2056 56.4648 58.6092 61.0800 61.4997 61.5617 63.7770 65.0641 65.3652 67.0567 67.9390 68.2151 68.8436 69.1387 69.9014 72.8916 74.5132 75.4085 77.6013 78.6617 84.1928 85.4359 85.5505 266.8326 683.5010 683.9617 686.9431 689.8017 693.1464 694.0244 886.4371 887.4863 895.2829 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.764868 -0.372870 -0.358573 -0.414171 -0.767766 0.543668 0.527102 0.469868 0.472082 0.462460 -0.873717 0.514417 -0.866033 0.501986 0.512246 0.473000 -0.828775 0.469886 -0.834765 0.480147 -0.827034 0.465345 0.486630 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2351 9.3729 9.3586 9.4142 8.7678 0.4563 0.4729 0.5301 0.5279 0.5375 8.8737 0.4856 8.8660 0.4980 0.4878 0.5270 8.8288 0.5301 8.8348 0.5199 8.8270 0.5347 0.5134 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 1.0000 0.7649 -0.3729 -0.3586 -0.4142 -0.7678 0.5437 0.5271 0.4699 0.4721 0.4625 -0.8737 0.5144 -0.8660 0.5020 0.5122 0.4730 -0.8288 0.4699 -0.8348 0.4801 -0.8270 0.4653 0.4866 3.5581 1.0402 1.0557 0.9969 1.8674 0.7066 0.7465 0.7640 0.7613 0.7696 1.7289 0.7610 1.7148 0.7726 0.7622 0.7619 1.7383 0.7633 1.7450 0.7696 1.7353 0.7726 0.7494 3.5581 1.0402 1.0557 0.9969 1.8674 0.7066 0.7465 0.7640 0.7613 0.7696 1.7289 0.7610 1.7148 0.7726 0.7622 0.7619 1.7383 0.7633 1.7450 0.7696 1.7353 0.7726 0.7494 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9624 1.0071 0.7983 0.7263 0.1513 0.3660 0.7349 0.3329 0.5879 0.7617 0.7594 0.7681 0.5530 0.5217 0.2048 0.5740 0.7578 0.1938 0.2365 0.7613 0.7241 0.7568 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007353329 -781.984371782969 1.16709 -0.52136 0.64573 2.72218 -1.92646 0.79573 3.23741 -2.61951 0.61790 1.19664 3.04161 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9291;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.8011097185 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 1.921e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.026 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9291;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; -782.04871423 653.80110972 -1435.84982395 -2373.48518189 937.63535794 -1559.37726631 777.32855208 2.00607229 45.999999044200 45.999999044200 91.999998088399 -49.270015817538 -4.187681799392 -53.457697616930 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 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 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-17.4035 -16.7431 -16.5621 -16.5105 -16.1010 -16.0240 -15.7520 -15.5818 -15.5101 -15.0143 -14.9137 -14.7937 -14.7592 -14.4323 -14.2452 -0.8408 -0.5103 -0.2496 0.3320 0.8556 1.6982 1.7598 2.1178 2.1528 4.0324 4.3151 4.4641 4.8110 5.5215 5.9531 6.1347 7.0719 8.0603 9.3375 10.2022 11.4700 16.9808 18.0592 18.2073 18.4577 18.7657 19.0909 19.4997 20.0705 20.8185 21.1092 21.6999 21.8770 22.2408 22.5247 22.7498 23.0274 23.3232 23.7484 24.2322 24.8888 25.7475 26.2192 26.9048 27.0216 27.4627 27.8319 28.1497 28.5418 28.6898 28.8177 29.0861 29.7624 30.0419 30.2984 30.9853 31.3682 31.5986 31.7664 32.0111 32.4025 33.2147 33.7070 34.2122 34.7913 34.9083 35.8913 37.3627 39.0000 41.5153 41.8253 41.9908 42.4417 43.1119 43.6611 43.7220 43.8347 43.8653 43.9338 44.0086 44.1326 44.3989 44.4905 44.5923 45.1428 45.4486 45.5268 45.8916 46.2080 46.5427 46.9863 47.1269 47.7830 48.5802 48.7611 49.2342 49.6597 52.2056 56.4649 58.6093 61.0803 61.5000 61.5622 63.7771 65.0642 65.3653 67.0567 67.9393 68.2154 68.8441 69.1388 69.9015 72.8918 74.5132 75.4085 77.6014 78.6618 84.1929 85.4359 85.5507 266.8325 683.5019 683.9630 686.9442 689.8024 693.1464 694.0247 886.4378 887.4867 895.2834 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.764852 -0.372872 -0.358565 -0.414161 -0.767762 0.543668 0.527102 0.469861 0.472075 0.462449 -0.873725 0.514417 -0.866033 0.501983 0.512245 0.472998 -0.828757 0.469879 -0.834746 0.480139 -0.827007 0.465333 0.486628 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2351 9.3729 9.3586 9.4142 8.7678 0.4563 0.4729 0.5301 0.5279 0.5376 8.8737 0.4856 8.8660 0.4980 0.4878 0.5270 8.8288 0.5301 8.8347 0.5199 8.8270 0.5347 0.5134 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 1.0000 0.7649 -0.3729 -0.3586 -0.4142 -0.7678 0.5437 0.5271 0.4699 0.4721 0.4624 -0.8737 0.5144 -0.8660 0.5020 0.5122 0.4730 -0.8288 0.4699 -0.8347 0.4801 -0.8270 0.4653 0.4866 3.5581 1.0402 1.0558 0.9969 1.8674 0.7066 0.7465 0.7640 0.7613 0.7696 1.7289 0.7610 1.7148 0.7726 0.7622 0.7619 1.7384 0.7633 1.7450 0.7696 1.7353 0.7726 0.7494 3.5581 1.0402 1.0558 0.9969 1.8674 0.7066 0.7465 0.7640 0.7613 0.7696 1.7289 0.7610 1.7148 0.7726 0.7622 0.7619 1.7384 0.7633 1.7450 0.7696 1.7353 0.7726 0.7494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 1.0071 0.7983 0.7263 0.1513 0.3660 0.7349 0.3329 0.5879 0.7617 0.7594 0.7681 0.5530 0.5217 0.2048 0.5740 0.7578 0.1939 0.2366 0.7613 0.7241 0.7568 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007353329 -781.984359407401 1.16709 -0.52138 0.64570 2.72218 -1.92644 0.79574 3.23741 -2.61951 0.61790 1.19664 3.04161