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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3665,-.2372,-.4024;-.5864,-1.1099,.0998;-.2681,.9885,-.7484;1.3913,-.0006,.4751;.964,-.8117,-1.6533;-1.6793,1.3828,-.26;2.0684,-1.1618,-1.6594;3.2821,-1.3393,1.422;-2.182,4.2997,1.6037;-2.5339,-1.1838,1.2089;3.2399,-1.5297,-1.6352;3.8395,-.8849,-2.0255;-2.5979,1.5406,.1004;-2.6766,2.4191,.6046;3.5313,-1.7093,-.6891;-2.8909,.7243,.6641;-2.9074,3.707,1.3876;-3.6519,4.2586,1.1291;3.7786,-1.9253,.8445;4.611,-2.1291,1.2768;-3.2215,-.5262,1.3655;-3.4275,-.5417,2.3043;.3807,-1.3709,-2.1782; 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 650.0755282843 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 1.950e-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 0.015 sec Total time needed 0.022 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3665,-.2372,-.4024;-.5864,-1.1099,.0998;-.2681,.9885,-.7484;1.3913,-.0006,.4751;.964,-.8117,-1.6533;-1.6793,1.3828,-.26;2.0684,-1.1618,-1.6594;3.2821,-1.3393,1.422;-2.182,4.2997,1.6037;-2.5339,-1.1838,1.2089;3.2399,-1.5297,-1.6352;3.8395,-.8849,-2.0255;-2.5979,1.5406,.1004;-2.6766,2.4191,.6046;3.5313,-1.7093,-.6891;-2.8909,.7243,.6641;-2.9074,3.707,1.3876;-3.6519,4.2586,1.1291;3.7786,-1.9253,.8445;4.611,-2.1291,1.2768;-3.2215,-.5262,1.3655;-3.4275,-.5417,2.3043;.3807,-1.3709,-2.1782; -782.04722605 650.07552828 -1432.12275433 -2366.16691141 934.04415708 -1559.38647478 777.33924873 2.00605653 45.999974167781 45.999974167781 91.999948335563 -49.272178086106 -4.187642279721 -53.459820365828 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 -685.4824 -685.0962 -684.9333 -535.8163 -535.1561 -534.9340 -534.9246 -534.8493 -534.3252 -195.8346 -39.2431 -38.0116 -37.8296 -36.2687 -35.4466 -35.1056 -34.8340 -34.5520 -34.1782 -22.1146 -21.8516 -21.4016 -21.1368 -20.9375 -20.9183 -20.7048 -20.2046 -19.5588 -18.9080 -18.5709 -17.6718 -17.2385 -16.6696 -16.4380 -16.4190 -16.2672 -16.0439 -15.7300 -15.5920 -15.3581 -15.0135 -14.9541 -14.7596 -14.6393 -14.4661 -14.0877 -0.8579 -0.4723 -0.2785 0.3814 0.8702 1.6458 1.8410 2.0936 2.2809 4.2179 4.3089 4.5072 4.7499 5.5810 5.9300 6.1061 7.1146 8.1359 9.0335 10.6707 11.4946 16.8005 18.0299 18.1030 18.7419 18.7747 19.1508 19.5646 20.4051 20.6348 21.2247 21.8028 21.9963 22.1843 22.4236 22.5543 22.9070 23.1660 23.7491 24.0738 25.0415 25.8662 26.5420 26.7045 27.0962 27.5672 27.7966 27.8760 28.3106 28.7377 29.1240 29.5869 29.7030 29.9684 30.2734 30.9082 31.1798 31.4130 31.6745 32.3510 32.9000 33.6463 33.9098 34.1622 34.5018 36.0692 36.3274 36.6266 39.1313 41.5787 41.8487 42.1803 42.6343 42.9582 43.6546 43.7720 43.8095 43.8999 43.9718 44.0469 44.1624 44.3680 44.6553 44.9119 45.1372 45.4530 45.5158 45.8388 45.9795 46.7510 46.8917 46.9652 47.8021 48.6260 48.9901 49.3313 49.9093 52.1140 56.6265 60.8047 61.0163 61.4394 61.7646 62.8847 64.5982 65.2631 66.7286 67.8683 68.2833 69.0957 69.9759 70.1469 72.4846 73.9992 75.8656 77.7244 78.8041 83.9961 85.2928 85.8756 266.8976 683.5298 684.0468 686.7407 689.6286 693.1071 694.1094 886.7179 887.5228 895.2881 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 0.765370 -0.383951 -0.400586 -0.362085 -0.762290 0.528002 0.543735 0.465183 0.469643 0.477449 -0.857092 0.470280 -0.878012 0.511623 0.504305 0.516518 -0.828933 0.471655 -0.834426 0.461896 -0.830774 0.467021 0.485467 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 4.2346 9.3840 9.4006 9.3621 8.7623 0.4720 0.4563 0.5348 0.5304 0.5226 8.8571 0.5297 8.8780 0.4884 0.4957 0.4835 8.8289 0.5283 8.8344 0.5381 8.8308 0.5330 0.5145 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 0.7654 -0.3840 -0.4006 -0.3621 -0.7623 0.5280 0.5437 0.4652 0.4696 0.4774 -0.8571 0.4703 -0.8780 0.5116 0.5043 0.5165 -0.8289 0.4717 -0.8344 0.4619 -0.8308 0.4670 0.4855 3.5556 1.0263 1.0124 1.0484 1.8754 0.7452 0.7062 0.7735 0.7635 0.7698 1.7273 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7665 0.7492 3.5556 1.0263 1.0124 1.0484 1.8754 0.7452 0.7062 0.7735 0.7635 0.7698 1.7273 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7665 0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9508 0.8168 0.9935 0.7365 0.1574 0.3627 0.7363 0.5794 0.3370 0.7545 0.7619 0.7314 0.7599 0.5813 0.5555 0.5253 0.2051 0.1827 0.2278 0.7601 0.7679 0.7639 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007315524 -781.982795603357 -2.07745 1.97498 -0.10247 2.63567 -1.21870 1.41696 3.54667 -2.32364 1.22304 1.87459 4.76484 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3668,-.237,-.4022;-.5862,-1.1093,.1001;-.2675,.9889,-.748;1.392,-.0007,.475;.9639,-.8114,-1.6534;-1.6787,1.3831,-.2595;2.068,-1.1621,-1.6594;3.2834,-1.3389,1.4227;-2.1829,4.3001,1.6039;-2.5347,-1.185,1.2097;3.2397,-1.5295,-1.6353;3.8395,-.8849,-2.0255;-2.5975,1.5405,.1002;-2.677,2.4192,.6039;3.5311,-1.7095,-.6892;-2.8903,.7242,.6642;-2.9078,3.7069,1.3872;-3.6525,4.258,1.1285;3.7785,-1.9253,.8444;4.6107,-2.1308,1.276;-3.2212,-.526,1.3657;-3.428,-.5411,2.3043;.3804,-1.3702,-2.1783; 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 650.0867032128 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 1.950e-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 0.068 sec Total time needed 0.075 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3668,-.237,-.4022;-.5862,-1.1093,.1001;-.2675,.9889,-.748;1.392,-.0007,.475;.9639,-.8114,-1.6534;-1.6787,1.3831,-.2595;2.068,-1.1621,-1.6594;3.2834,-1.3389,1.4227;-2.1829,4.3001,1.6039;-2.5347,-1.185,1.2097;3.2397,-1.5295,-1.6353;3.8395,-.8849,-2.0255;-2.5975,1.5405,.1002;-2.677,2.4192,.6039;3.5311,-1.7095,-.6892;-2.8903,.7242,.6642;-2.9078,3.7069,1.3872;-3.6525,4.258,1.1285;3.7785,-1.9253,.8444;4.6107,-2.1308,1.276;-3.2212,-.526,1.3657;-3.428,-.5411,2.3043;.3804,-1.3702,-2.1783; -782.04722686 650.08670321 -1432.13393007 -2366.19220836 934.05827828 -1559.38729432 777.34006746 2.00605547 45.999974127916 45.999974127916 91.999948255832 -49.272256948441 -4.187649467951 -53.459906416391 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 -685.4810 -685.0947 -684.9313 -535.8147 -535.1559 -534.9346 -534.9234 -534.8469 -534.3246 -195.8326 -39.2414 -38.0098 -37.8278 -36.2675 -35.4453 -35.1055 -34.8339 -34.5514 -34.1782 -22.1134 -21.8507 -21.4009 -21.1354 -20.9371 -20.9172 -20.7053 -20.2052 -19.5571 -18.9061 -18.5692 -17.6718 -17.2376 -16.6690 -16.4362 -16.4176 -16.2657 -16.0427 -15.7281 -15.5904 -15.3563 -15.0116 -14.9539 -14.7582 -14.6389 -14.4649 -14.0873 -0.8576 -0.4708 -0.2784 0.3827 0.8718 1.6458 1.8422 2.0934 2.2826 4.2186 4.3111 4.5059 4.7509 5.5820 5.9316 6.1084 7.1156 8.1364 9.0359 10.6728 11.4966 16.8020 18.0301 18.1038 18.7422 18.7760 19.1506 19.5665 20.4060 20.6353 21.2237 21.8039 21.9960 22.1845 22.4257 22.5561 22.9069 23.1668 23.7487 24.0741 25.0438 25.8685 26.5427 26.7064 27.0999 27.5690 27.7965 27.8748 28.3098 28.7376 29.1267 29.5861 29.7036 29.9708 30.2760 30.9092 31.1812 31.4138 31.6764 32.3546 32.9033 33.6482 33.9100 34.1596 34.5033 36.0701 36.3265 36.6265 39.1330 41.5806 41.8504 42.1819 42.6359 42.9593 43.6549 43.7738 43.8094 43.9005 43.9734 44.0477 44.1628 44.3684 44.6559 44.9124 45.1366 45.4546 45.5174 45.8394 45.9802 46.7531 46.8934 46.9656 47.8033 48.6263 48.9935 49.3334 49.9117 52.1153 56.6263 60.8083 61.0166 61.4380 61.7682 62.8871 64.6022 65.2641 66.7298 67.8683 68.2844 69.1023 69.9795 70.1498 72.4853 74.0029 75.8684 77.7233 78.8070 83.9995 85.2947 85.8790 266.8994 683.5293 684.0470 686.7387 689.6287 693.1094 694.1099 886.7204 887.5254 895.2909 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 0.765347 -0.383952 -0.400580 -0.362073 -0.762275 0.528005 0.543753 0.465208 0.469664 0.477482 -0.857146 0.470281 -0.878022 0.511620 0.504318 0.516550 -0.828936 0.471637 -0.834427 0.461861 -0.830777 0.467018 0.485445 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 4.2347 9.3840 9.4006 9.3621 8.7623 0.4720 0.4562 0.5348 0.5303 0.5225 8.8571 0.5297 8.8780 0.4884 0.4957 0.4834 8.8289 0.5284 8.8344 0.5381 8.8308 0.5330 0.5146 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 0.7653 -0.3840 -0.4006 -0.3621 -0.7623 0.5280 0.5438 0.4652 0.4697 0.4775 -0.8571 0.4703 -0.8780 0.5116 0.5043 0.5166 -0.8289 0.4716 -0.8344 0.4619 -0.8308 0.4670 0.4854 3.5556 1.0263 1.0124 1.0484 1.8755 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7665 0.7493 3.5556 1.0263 1.0124 1.0484 1.8755 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7665 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9509 0.8168 0.9936 0.7365 0.1574 0.3628 0.7363 0.5794 0.3369 0.7545 0.7619 0.7315 0.7599 0.5813 0.5555 0.5254 0.2051 0.1827 0.2278 0.7601 0.7680 0.7639 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007315318 -781.982801097853 -2.08224 1.97695 -0.10528 2.63215 -1.21719 1.41496 3.54568 -2.32196 1.22371 1.87368 4.76251 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.367,-.2366,-.402;-.5858,-1.1091,.1003;-.2675,.9892,-.7478;1.3923,-.0001,.4749;.964,-.811,-1.6533;-1.679,1.3829,-.2596;2.0681,-1.1614,-1.6595;3.2829,-1.3402,1.4228;-2.1832,4.3004,1.6036;-2.5345,-1.1847,1.2099;3.2396,-1.5297,-1.6353;3.8397,-.8856,-2.0258;-2.5977,1.5405,.1004;-2.6766,2.4188,.6047;3.531,-1.7095,-.6892;-2.8907,.7239,.6639;-2.908,3.707,1.3871;-3.6528,4.2579,1.128;3.7786,-1.9259,.8444;4.6111,-2.1305,1.2758;-3.2215,-.5262,1.3657;-3.428,-.5409,2.3044;.3805,-1.37,-2.1782; 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 650.0737853893 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 1.950e-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 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.367,-.2366,-.402;-.5858,-1.1091,.1003;-.2675,.9892,-.7478;1.3923,-.0001,.4749;.964,-.811,-1.6533;-1.679,1.3829,-.2596;2.0681,-1.1614,-1.6595;3.2829,-1.3402,1.4228;-2.1832,4.3004,1.6036;-2.5345,-1.1847,1.2099;3.2396,-1.5297,-1.6353;3.8397,-.8856,-2.0258;-2.5977,1.5405,.1004;-2.6766,2.4188,.6047;3.531,-1.7095,-.6892;-2.8907,.7239,.6639;-2.908,3.707,1.3871;-3.6528,4.2579,1.128;3.7786,-1.9259,.8444;4.6111,-2.1305,1.2758;-3.2215,-.5262,1.3657;-3.428,-.5409,2.3044;.3805,-1.37,-2.1782; -782.04721174 650.07378539 -1432.12099713 -2366.16482390 934.04382677 -1559.38721079 777.33999905 2.00605554 45.999974186893 45.999974186893 91.999948373786 -49.272294632039 -4.187647374965 -53.459942007004 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 -685.4817 -685.0964 -684.9328 -535.8164 -535.1559 -534.9347 -534.9215 -534.8486 -534.3226 -195.8340 -39.2428 -38.0111 -37.8295 -36.2688 -35.4454 -35.1056 -34.8348 -34.5517 -34.1778 -22.1143 -21.8519 -21.4017 -21.1365 -20.9370 -20.9167 -20.7060 -20.2046 -19.5583 -18.9075 -18.5705 -17.6720 -17.2377 -16.6700 -16.4376 -16.4185 -16.2665 -16.0437 -15.7294 -15.5907 -15.3575 -15.0131 -14.9539 -14.7586 -14.6394 -14.4657 -14.0865 -0.8579 -0.4710 -0.2790 0.3826 0.8716 1.6460 1.8413 2.0924 2.2824 4.2178 4.3104 4.5057 4.7498 5.5813 5.9304 6.1070 7.1158 8.1348 9.0347 10.6728 11.4957 16.8015 18.0296 18.1042 18.7417 18.7757 19.1530 19.5659 20.4043 20.6335 21.2247 21.8039 21.9955 22.1846 22.4252 22.5563 22.9071 23.1659 23.7490 24.0742 25.0431 25.8671 26.5420 26.7050 27.0982 27.5696 27.7968 27.8749 28.3105 28.7386 29.1253 29.5861 29.7029 29.9691 30.2738 30.9099 31.1806 31.4138 31.6756 32.3525 32.9017 33.6456 33.9086 34.1593 34.5002 36.0691 36.3248 36.6260 39.1314 41.5797 41.8492 42.1811 42.6342 42.9588 43.6554 43.7742 43.8098 43.9003 43.9720 44.0467 44.1617 44.3681 44.6561 44.9126 45.1363 45.4535 45.5158 45.8387 45.9789 46.7523 46.8936 46.9659 47.8029 48.6253 48.9920 49.3328 49.9117 52.1144 56.6238 60.8071 61.0164 61.4374 61.7689 62.8863 64.6010 65.2669 66.7290 67.8680 68.2846 69.1030 69.9785 70.1484 72.4849 74.0015 75.8672 77.7226 78.8062 83.9988 85.2933 85.8786 266.8979 683.5289 684.0480 686.7392 689.6296 693.1078 694.1111 886.7198 887.5243 895.2902 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 0.765337 -0.383932 -0.400572 -0.362056 -0.762287 0.528010 0.543758 0.465182 0.469667 0.477469 -0.857155 0.470261 -0.878029 0.511625 0.504306 0.516551 -0.828939 0.471639 -0.834404 0.461856 -0.830759 0.467019 0.485454 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 4.2347 9.3839 9.4006 9.3621 8.7623 0.4720 0.4562 0.5348 0.5303 0.5225 8.8572 0.5297 8.8780 0.4884 0.4957 0.4834 8.8289 0.5284 8.8344 0.5381 8.8308 0.5330 0.5145 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 0.7653 -0.3839 -0.4006 -0.3621 -0.7623 0.5280 0.5438 0.4652 0.4697 0.4775 -0.8572 0.4703 -0.8780 0.5116 0.5043 0.5166 -0.8289 0.4716 -0.8344 0.4619 -0.8308 0.4670 0.4855 3.5556 1.0263 1.0124 1.0485 1.8754 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7664 0.7493 3.5556 1.0263 1.0124 1.0485 1.8754 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7698 0.7568 1.7391 0.7615 1.7209 0.7710 1.7439 0.7664 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9510 0.8168 0.9936 0.7364 0.1574 0.3629 0.7363 0.5794 0.3368 0.7545 0.7619 0.7315 0.7599 0.5814 0.5555 0.5254 0.2051 0.1826 0.2278 0.7601 0.7680 0.7639 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007315167 -781.982789955002 -2.08380 1.97830 -0.10550 2.62931 -1.21437 1.41494 3.54433 -2.32122 1.22311 1.87328 4.76150 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3673,-.2362,-.402;-.5855,-1.1086,.1004;-.2673,.9896,-.7477;1.3926,.0003,.4749;.9641,-.8107,-1.6533;-1.6789,1.3829,-.2596;2.068,-1.1612,-1.6595;3.2835,-1.3401,1.4226;-2.1837,4.3002,1.6033;-2.5349,-1.1847,1.2101;3.2396,-1.5299,-1.6354;3.8398,-.8856,-2.0257;-2.5977,1.5402,.1005;-2.6769,2.4189,.6042;3.531,-1.7098,-.6894;-2.8901,.7239,.6646;-2.9085,3.7069,1.3867;-3.6533,4.258,1.1278;3.7787,-1.9265,.8443;4.6111,-2.1316,1.2758;-3.2218,-.5262,1.366;-3.4282,-.5409,2.3048;.3806,-1.3695,-2.1783; 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 650.0593534968 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 1.950e-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 0.110 sec Total time needed 0.118 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3673,-.2362,-.402;-.5855,-1.1086,.1004;-.2673,.9896,-.7477;1.3926,.0003,.4749;.9641,-.8107,-1.6533;-1.6789,1.3829,-.2596;2.068,-1.1612,-1.6595;3.2835,-1.3401,1.4226;-2.1837,4.3002,1.6033;-2.5349,-1.1847,1.2101;3.2396,-1.5299,-1.6354;3.8398,-.8856,-2.0257;-2.5977,1.5402,.1005;-2.6769,2.4189,.6042;3.531,-1.7098,-.6894;-2.8901,.7239,.6646;-2.9085,3.7069,1.3867;-3.6533,4.258,1.1278;3.7787,-1.9265,.8443;4.6111,-2.1316,1.2758;-3.2218,-.5262,1.366;-3.4282,-.5409,2.3048;.3806,-1.3695,-2.1783; -782.04720714 650.05935350 -1432.10656063 -2366.13593184 934.02937121 -1559.38701609 777.33980896 2.00605578 45.999974103249 45.999974103249 91.999948206498 -49.272269333060 -4.187641637265 -53.459910970325 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 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69.1014 69.9781 70.1488 72.4843 74.0022 75.8638 77.7219 78.8056 83.9990 85.2939 85.8791 266.8977 683.5286 684.0471 686.7394 689.6296 693.1104 694.1111 886.7196 887.5251 895.2909 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 0.765340 -0.383925 -0.400576 -0.362036 -0.762290 0.528011 0.543750 0.465166 0.469662 0.477450 -0.857167 0.470251 -0.878021 0.511624 0.504286 0.516537 -0.828942 0.471647 -0.834396 0.461858 -0.830714 0.467021 0.485463 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 4.2347 9.3839 9.4006 9.3620 8.7623 0.4720 0.4562 0.5348 0.5303 0.5225 8.8572 0.5297 8.8780 0.4884 0.4957 0.4835 8.8289 0.5284 8.8344 0.5381 8.8307 0.5330 0.5145 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 0.7653 -0.3839 -0.4006 -0.3620 -0.7623 0.5280 0.5438 0.4652 0.4697 0.4775 -0.8572 0.4703 -0.8780 0.5116 0.5043 0.5165 -0.8289 0.4716 -0.8344 0.4619 -0.8307 0.4670 0.4855 3.5556 1.0263 1.0124 1.0485 1.8754 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7699 0.7568 1.7391 0.7615 1.7209 0.7710 1.7440 0.7664 0.7492 3.5556 1.0263 1.0124 1.0485 1.8754 0.7452 0.7062 0.7735 0.7635 0.7697 1.7272 0.7644 1.7177 0.7659 0.7699 0.7568 1.7391 0.7615 1.7209 0.7710 1.7440 0.7664 0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9510 0.8168 0.9937 0.7363 0.1574 0.3630 0.7363 0.5794 0.3368 0.7545 0.7619 0.7316 0.7599 0.5814 0.5555 0.5254 0.2051 0.1826 0.2278 0.7601 0.7680 0.7639 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007314887 -781.982789995688 -2.08593 1.97984 -0.10608 2.62592 -1.21118 1.41474 3.54389 -2.32061 1.22327 1.87327 4.76147 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3673,-.2362,-.402;-.5855,-1.1086,.1004;-.2673,.9896,-.7477;1.3926,.0003,.4749;.9641,-.8107,-1.6533;-1.6789,1.3829,-.2596;2.068,-1.1612,-1.6595;3.2835,-1.3401,1.4226;-2.1837,4.3002,1.6033;-2.5349,-1.1847,1.2101;3.2396,-1.5299,-1.6354;3.8398,-.8856,-2.0257;-2.5977,1.5402,.1005;-2.6769,2.4189,.6042;3.531,-1.7098,-.6894;-2.8901,.7239,.6646;-2.9085,3.7069,1.3867;-3.6533,4.258,1.1278;3.7787,-1.9265,.8443;4.6111,-2.1316,1.2758;-3.2218,-.5262,1.366;-3.4282,-.5409,2.3048;.3806,-1.3695,-2.1783; 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 650.0593534968 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 1.950e-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 0.060 sec Total time needed 0.099 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3673,-.2362,-.402;-.5855,-1.1086,.1004;-.2673,.9896,-.7477;1.3926,.0003,.4749;.9641,-.8107,-1.6533;-1.6789,1.3829,-.2596;2.068,-1.1612,-1.6595;3.2835,-1.3401,1.4226;-2.1837,4.3002,1.6033;-2.5349,-1.1847,1.2101;3.2396,-1.5299,-1.6354;3.8398,-.8856,-2.0257;-2.5977,1.5402,.1005;-2.6769,2.4189,.6042;3.531,-1.7098,-.6894;-2.8901,.7239,.6646;-2.9085,3.7069,1.3867;-3.6533,4.258,1.1278;3.7787,-1.9265,.8443;4.6111,-2.1316,1.2758;-3.2218,-.5262,1.366;-3.4282,-.5409,2.3048;.3806,-1.3695,-2.1783; -782.04721264 650.05935350 -1432.10656614 -2366.13598920 934.02942306 -1559.38715671 777.33994407 2.00605561 45.999974100856 45.999974100856 91.999948201711 -49.272261491070 -4.187641052528 -53.459902543598 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 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69.1015 69.9780 70.1486 72.4846 74.0021 75.8636 77.7218 78.8057 83.9989 85.2938 85.8790 266.8976 683.5283 684.0470 686.7392 689.6294 693.1098 694.1112 886.7197 887.5248 895.2907 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 0.765348 -0.383924 -0.400574 -0.362030 -0.762302 0.528012 0.543743 0.465157 0.469661 0.477442 -0.857156 0.470245 -0.878022 0.511626 0.504279 0.516527 -0.828945 0.471649 -0.834393 0.461861 -0.830695 0.467024 0.485467 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 4.2347 9.3839 9.4006 9.3620 8.7623 0.4720 0.4563 0.5348 0.5303 0.5226 8.8572 0.5298 8.8780 0.4884 0.4957 0.4835 8.8289 0.5284 8.8344 0.5381 8.8307 0.5330 0.5145 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 0.7653 -0.3839 -0.4006 -0.3620 -0.7623 0.5280 0.5437 0.4652 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