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:.3064,-.2588,-.6648;.3956,-.985,.5029;-.9965,-.3868,-1.2047;.6285,1.068,-.4588;1.2577,-.7878,-1.7072;-2.1743,.4413,-.5258;2.3608,-.8854,-1.4292;2.6045,-1.5311,1.7734;-.4316,2.7757,.365;-4.735,-.1134,2.083;3.5523,-1.0179,-1.0725;4.0998,-.2437,-1.2402;-2.7691,1.0598,-.0252;-2.2208,1.9094,.2256;3.6111,-1.2488,-.0961;-3.1656,.605,.7966;-1.3457,3.0166,.5596;-1.5138,3.8691,.146;3.5074,-1.56,1.4452;3.9127,-2.3513,1.8071;-3.7819,-.0018,2.0326;-3.3804,-.7372,2.5031;.9372,-1.5415,-2.2176; 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 659.4209118910 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 1.906e-02 Time for diagonalization 0.007 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 0.021 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:.3064,-.2588,-.6648;.3956,-.985,.5029;-.9965,-.3868,-1.2047;.6285,1.068,-.4588;1.2577,-.7878,-1.7072;-2.1743,.4413,-.5258;2.3608,-.8854,-1.4292;2.6045,-1.5311,1.7734;-.4316,2.7757,.365;-4.735,-.1134,2.083;3.5523,-1.0179,-1.0725;4.0998,-.2437,-1.2402;-2.7691,1.0598,-.0252;-2.2208,1.9094,.2256;3.6111,-1.2488,-.0961;-3.1656,.605,.7966;-1.3457,3.0166,.5596;-1.5138,3.8691,.146;3.5074,-1.56,1.4452;3.9127,-2.3513,1.8071;-3.7819,-.0018,2.0326;-3.3804,-.7372,2.5031;.9372,-1.5415,-2.2176; -782.04863648 659.42091189 -1441.46954837 -2384.44889803 942.97934965 -1559.38514801 777.33651153 2.00606189 46.000026615170 46.000026615170 92.000053230340 -49.269958994538 -4.187237277195 -53.457196271732 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 -685.7506 -685.2312 -685.0615 -535.9113 -535.1340 -535.0968 -535.0419 -534.9341 -534.4970 -196.0130 -39.4453 -38.2452 -37.9047 -36.3748 -35.5430 -35.1212 -34.9127 -34.7298 -34.3179 -22.1271 -21.8733 -21.5173 -21.3119 -20.9692 -20.9240 -20.7874 -20.3274 -19.7528 -18.9173 -18.8901 -17.8099 -17.4292 -16.8235 -16.6158 -16.5532 -16.3064 -16.0701 -15.8964 -15.7479 -15.5898 -15.1365 -14.9939 -14.9035 -14.7509 -14.5365 -14.2712 -0.9030 -0.6045 -0.2923 0.2476 0.7926 1.6016 1.7253 2.0413 2.1132 4.0743 4.3382 4.4300 4.7369 5.6010 5.9423 6.0619 6.9452 7.9706 9.4997 9.5851 11.3183 16.9573 18.0290 18.1333 18.6378 18.7483 18.9333 19.5742 19.9494 20.6357 21.1213 21.8078 21.9319 22.0907 22.6290 22.6671 23.0187 23.3335 23.5471 24.5196 25.1396 25.7544 26.0165 26.9634 27.1903 27.6163 27.8783 28.1320 28.3054 28.4076 28.6992 28.9412 29.2609 29.7713 30.0466 30.5680 30.8887 31.4429 31.5855 32.0245 32.1809 33.0361 33.5902 34.1656 34.8074 35.5805 36.1055 38.1254 39.0493 41.4397 41.8882 42.1753 42.5021 43.1526 43.3810 43.6983 43.7256 43.8191 43.8944 44.1328 44.1600 44.2941 44.5351 44.6657 44.9193 45.3293 45.4394 45.7492 45.9697 46.3346 46.5382 47.0888 47.8247 48.4023 48.7683 49.0879 49.5865 52.5833 56.4473 60.3654 61.0210 61.5596 61.5754 63.3557 64.6310 65.2385 66.3277 67.9076 68.2993 68.7700 68.9964 69.6682 72.3509 74.0442 75.3299 77.1619 78.5607 84.3649 85.3058 85.5499 266.7572 683.4743 683.8762 686.9363 689.6539 693.1084 693.7393 886.6894 887.2845 895.4664 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 0.749673 -0.364434 -0.403241 -0.371993 -0.759518 0.525747 0.543533 0.463230 0.479811 0.472635 -0.865233 0.472899 -0.873374 0.515995 0.499728 0.515335 -0.833543 0.470899 -0.829501 0.461783 -0.828942 0.470114 0.488398 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 4.2503 9.3644 9.4032 9.3720 8.7595 0.4743 0.4565 0.5368 0.5202 0.5274 8.8652 0.5271 8.8734 0.4840 0.5003 0.4847 8.8335 0.5291 8.8295 0.5382 8.8289 0.5299 0.5116 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 0.7497 -0.3644 -0.4032 -0.3720 -0.7595 0.5257 0.5435 0.4632 0.4798 0.4726 -0.8652 0.4729 -0.8734 0.5160 0.4997 0.5153 -0.8335 0.4709 -0.8295 0.4618 -0.8289 0.4701 0.4884 3.5821 1.0500 1.0105 1.0396 1.8828 0.7483 0.7067 0.7750 0.7699 0.7608 1.7168 0.7620 1.7288 0.7565 0.7742 0.7600 1.7455 0.7631 1.7286 0.7703 1.7382 0.7632 0.7468 3.5821 1.0500 1.0105 1.0396 1.8828 0.7483 0.7067 0.7750 0.7699 0.7608 1.7168 0.7620 1.7288 0.7565 0.7742 0.7600 1.7455 0.7631 1.7286 0.7703 1.7382 0.7632 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0019 0.8178 0.9592 0.7257 0.1474 0.3813 0.7339 0.5926 0.3183 0.7571 0.7235 0.7589 0.7580 0.5845 0.5165 0.5504 0.2375 0.1855 0.2057 0.7607 0.7687 0.7611 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 -0.007468466 -781.984887073685 -0.85842 0.23239 -0.62604 1.19265 -1.51577 -0.32312 5.78992 -4.71072 1.07920 1.28879 3.27585 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:.3065,-.2595,-.6645;.3953,-.9852,.5033;-.9967,-.387,-1.2039;.6283,1.0674,-.4587;1.2572,-.7884,-1.707;-2.1753,.4432,-.5276;2.3606,-.8865,-1.4299;2.6045,-1.5297,1.7731;-.4315,2.7742,.3652;-4.7362,-.1132,2.0821;3.5521,-1.0174,-1.0727;4.0996,-.2431,-1.241;-2.7694,1.0605,-.0251;-2.2215,1.911,.2231;3.6109,-1.2479,-.0961;-3.1608,.6052,.7992;-1.3455,3.0161,.56;-1.5123,3.8692,.1474;3.5082,-1.559,1.4452;3.9132,-2.3515,1.8068;-3.7825,-.0029,2.0319;-3.3822,-.7387,2.5028;.9368,-1.5426,-2.2156; 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 659.4334055090 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 1.909e-02 Time for diagonalization 0.007 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 0.023 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:.3065,-.2595,-.6645;.3953,-.9852,.5033;-.9967,-.387,-1.2039;.6283,1.0674,-.4587;1.2572,-.7884,-1.707;-2.1753,.4432,-.5276;2.3606,-.8865,-1.4299;2.6045,-1.5297,1.7731;-.4315,2.7742,.3652;-4.7362,-.1132,2.0821;3.5521,-1.0174,-1.0727;4.0996,-.2431,-1.241;-2.7694,1.0605,-.0251;-2.2215,1.911,.2231;3.6109,-1.2479,-.0961;-3.1608,.6052,.7992;-1.3455,3.0161,.56;-1.5123,3.8692,.1474;3.5082,-1.559,1.4452;3.9132,-2.3515,1.8068;-3.7825,-.0029,2.0319;-3.3822,-.7387,2.5028;.9368,-1.5426,-2.2156; -782.04866470 659.43340551 -1441.48207021 -2384.47532241 942.99325220 -1559.38370214 777.33503743 2.00606383 46.000026396128 46.000026396128 92.000052792257 -49.269677624174 -4.187223943015 -53.456901567189 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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-17.8088 -17.4295 -16.8236 -16.6162 -16.5525 -16.3073 -16.0709 -15.8968 -15.7470 -15.5898 -15.1364 -14.9925 -14.9049 -14.7515 -14.5380 -14.2711 -0.9033 -0.6080 -0.2933 0.2473 0.7905 1.6019 1.7251 2.0378 2.1072 4.0726 4.3370 4.4314 4.7397 5.6011 5.9437 6.0552 6.9407 7.9745 9.4995 9.5869 11.3212 16.9578 18.0274 18.1318 18.6313 18.7461 18.9437 19.5722 19.9494 20.6343 21.1168 21.8079 21.9282 22.0880 22.6236 22.6608 23.0132 23.3346 23.5476 24.5193 25.1408 25.7550 26.0184 26.9608 27.1796 27.6216 27.8757 28.1350 28.3074 28.4150 28.6966 28.9415 29.2601 29.7606 30.0452 30.5679 30.8887 31.4385 31.5879 32.0248 32.1814 33.0364 33.5927 34.1671 34.8088 35.5809 36.1096 38.1230 39.0398 41.4405 41.8931 42.1848 42.5014 43.1595 43.3783 43.6990 43.7252 43.8243 43.8933 44.1346 44.1583 44.2934 44.5375 44.6638 44.9187 45.3376 45.4414 45.7483 45.9650 46.3339 46.5324 47.0875 47.8225 48.4048 48.7671 49.0891 49.5890 52.5821 56.4637 60.3831 61.0153 61.5346 61.5744 63.3513 64.6345 65.2291 66.3258 67.8957 68.2963 68.7725 68.9647 69.6626 72.3500 74.0376 75.3202 77.1674 78.5642 84.3597 85.3104 85.5569 266.7645 683.4696 683.8675 686.9381 689.6561 693.1045 693.7330 886.6919 887.2883 895.4660 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 0.749275 -0.364277 -0.403268 -0.372015 -0.759230 0.525612 0.543487 0.463255 0.479833 0.472722 -0.865311 0.472947 -0.873144 0.515857 0.499729 0.515414 -0.833532 0.470891 -0.829500 0.461832 -0.829026 0.470075 0.488374 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 4.2507 9.3643 9.4033 9.3720 8.7592 0.4744 0.4565 0.5367 0.5202 0.5273 8.8653 0.5271 8.8731 0.4841 0.5003 0.4846 8.8335 0.5291 8.8295 0.5382 8.8290 0.5299 0.5116 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 0.7493 -0.3643 -0.4033 -0.3720 -0.7592 0.5256 0.5435 0.4633 0.4798 0.4727 -0.8653 0.4729 -0.8731 0.5159 0.4997 0.5154 -0.8335 0.4709 -0.8295 0.4618 -0.8290 0.4701 0.4884 3.5826 1.0502 1.0104 1.0395 1.8832 0.7485 0.7067 0.7749 0.7699 0.7608 1.7167 0.7620 1.7291 0.7567 0.7742 0.7598 1.7456 0.7631 1.7286 0.7703 1.7379 0.7632 0.7468 3.5826 1.0502 1.0104 1.0395 1.8832 0.7485 0.7067 0.7749 0.7699 0.7608 1.7167 0.7620 1.7291 0.7567 0.7742 0.7598 1.7456 0.7631 1.7286 0.7703 1.7379 0.7632 0.7468 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0021 0.8179 0.9591 0.7260 0.1473 0.3813 0.7340 0.5930 0.3183 0.7570 0.7234 0.7588 0.7580 0.5844 0.5165 0.5504 0.2377 0.1856 0.2055 0.7607 0.7687 0.7611 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 -0.007468730 -781.984899018423 -0.85552 0.23236 -0.62316 1.19688 -1.51827 -0.32139 5.78582 -4.70810 1.07772 1.28573 3.26807 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:.3063,-.26,-.6641;.3948,-.9854,.5038;-.9969,-.3873,-1.2034;.6279,1.067,-.4585;1.2566,-.789,-1.7063;-2.1755,.4453,-.528;2.3603,-.8859,-1.4297;2.605,-1.5276,1.7726;-.4303,2.7721,.3645;-4.7367,-.1128,2.0823;3.5518,-1.0171,-1.0732;4.0998,-.2432,-1.2424;-2.7699,1.062,-.0255;-2.2211,1.9108,.2273;3.611,-1.247,-.0964;-3.1642,.6046,.7964;-1.3439,3.0155,.5603;-1.5097,3.8687,.1478;3.5092,-1.5576,1.4448;3.9136,-2.351,1.8062;-3.7827,-.0033,2.0308;-3.3828,-.7399,2.5008;.9367,-1.5447,-2.2123; 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 659.4663560209 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 1.908e-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 0.009 sec Total time needed 0.015 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:.3063,-.26,-.6641;.3948,-.9854,.5038;-.9969,-.3873,-1.2034;.6279,1.067,-.4585;1.2566,-.789,-1.7063;-2.1755,.4453,-.528;2.3603,-.8859,-1.4297;2.605,-1.5276,1.7726;-.4303,2.7721,.3645;-4.7367,-.1128,2.0823;3.5518,-1.0171,-1.0732;4.0998,-.2432,-1.2424;-2.7699,1.062,-.0255;-2.2211,1.9108,.2273;3.611,-1.247,-.0964;-3.1642,.6046,.7964;-1.3439,3.0155,.5603;-1.5097,3.8687,.1478;3.5092,-1.5576,1.4448;3.9136,-2.351,1.8062;-3.7827,-.0033,2.0308;-3.3828,-.7399,2.5008;.9367,-1.5447,-2.2123; -782.04869582 659.46635602 -1441.51505184 -2384.54096243 943.02591058 -1559.38278198 777.33408616 2.00606510 46.000026585256 46.000026585256 92.000053170513 -49.269522992502 -4.187228042807 -53.456751035309 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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-17.4309 -16.8235 -16.6159 -16.5517 -16.3084 -16.0712 -15.8974 -15.7462 -15.5901 -15.1366 -14.9931 -14.9072 -14.7505 -14.5389 -14.2714 -0.9047 -0.6113 -0.2929 0.2470 0.7888 1.5996 1.7250 2.0369 2.1044 4.0745 4.3355 4.4324 4.7415 5.6025 5.9447 6.0560 6.9404 7.9806 9.5008 9.5887 11.3253 16.9534 18.0270 18.1344 18.6386 18.7458 18.9393 19.5708 19.9502 20.6361 21.1124 21.8056 21.9274 22.0876 22.6190 22.6598 23.0098 23.3329 23.5459 24.5191 25.1373 25.7548 26.0155 26.9596 27.1903 27.6177 27.8732 28.1363 28.3070 28.4116 28.6953 28.9417 29.2588 29.7692 30.0446 30.5686 30.8895 31.4376 31.5876 32.0264 32.1798 33.0348 33.5880 34.1671 34.8083 35.5819 36.1239 38.1232 39.0402 41.4396 41.9012 42.1887 42.5030 43.1562 43.3762 43.7002 43.7264 43.8236 43.8960 44.1347 44.1582 44.2936 44.5385 44.6633 44.9158 45.3419 45.4412 45.7467 45.9586 46.3326 46.5320 47.0884 47.8237 48.4054 48.7679 49.0893 49.5920 52.5839 56.4801 60.4069 61.0107 61.5172 61.5770 63.3481 64.6359 65.2265 66.3283 67.8895 68.2956 68.7714 68.9441 69.6578 72.3493 74.0273 75.3305 77.1770 78.5676 84.3628 85.3140 85.5630 266.7726 683.4716 683.8643 686.9367 689.6579 693.1050 693.7341 886.6954 887.2907 895.4687 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 0.748905 -0.364131 -0.403260 -0.372097 -0.758936 0.525556 0.543476 0.463261 0.479878 0.472687 -0.865349 0.472974 -0.873136 0.515979 0.499703 0.515332 -0.833710 0.470940 -0.829424 0.461851 -0.828987 0.470107 0.488379 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 4.2511 9.3641 9.4033 9.3721 8.7589 0.4744 0.4565 0.5367 0.5201 0.5273 8.8653 0.5270 8.8731 0.4840 0.5003 0.4847 8.8337 0.5291 8.8294 0.5381 8.8290 0.5299 0.5116 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 0.7489 -0.3641 -0.4033 -0.3721 -0.7589 0.5256 0.5435 0.4633 0.4799 0.4727 -0.8653 0.4730 -0.8731 0.5160 0.4997 0.5153 -0.8337 0.4709 -0.8294 0.4619 -0.8290 0.4701 0.4884 3.5831 1.0504 1.0104 1.0394 1.8836 0.7486 0.7067 0.7750 0.7700 0.7608 1.7166 0.7620 1.7292 0.7565 0.7743 0.7599 1.7453 0.7631 1.7288 0.7703 1.7381 0.7632 0.7467 3.5831 1.0504 1.0104 1.0394 1.8836 0.7486 0.7067 0.7750 0.7700 0.7608 1.7166 0.7620 1.7292 0.7565 0.7743 0.7599 1.7453 0.7631 1.7288 0.7703 1.7381 0.7632 0.7467 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0023 0.8180 0.9587 0.7265 0.1472 0.3812 0.7340 0.5931 0.3184 0.7570 0.7231 0.7588 0.7579 0.5842 0.5164 0.5504 0.2376 0.1858 0.2056 0.7606 0.7686 0.7611 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 -0.007469567 -781.984900881185 -0.85392 0.23054 -0.62338 1.19774 -1.52215 -0.32442 5.78384 -4.70430 1.07954 1.28812 3.27414 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:.3059,-.2605,-.6637;.3944,-.9858,.5043;-.9973,-.3878,-1.2031;.6278,1.0665,-.4583;1.2561,-.7897,-1.7056;-2.1763,.4456,-.5279;2.3601,-.8852,-1.4293;2.6059,-1.5257,1.7723;-.4297,2.7697,.3652;-4.7371,-.1122,2.0813;3.5517,-1.0168,-1.0737;4.0998,-.2432,-1.2438;-2.7705,1.0628,-.0259;-2.2213,1.9118,.2258;3.6114,-1.2461,-.0967;-3.1643,.6057,.7965;-1.3427,3.0144,.5615;-1.5073,3.8684,.15;3.5098,-1.5561,1.4443;3.9136,-2.3498,1.8053;-3.7832,-.0034,2.0301;-3.3841,-.7411,2.499;.9366,-1.5472,-2.2096; 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 659.4904782932 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 1.906e-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 0.014 sec Total time needed 0.020 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:.3059,-.2605,-.6637;.3944,-.9858,.5043;-.9973,-.3878,-1.2031;.6278,1.0665,-.4583;1.2561,-.7897,-1.7056;-2.1763,.4456,-.5279;2.3601,-.8852,-1.4293;2.6059,-1.5257,1.7723;-.4297,2.7697,.3652;-4.7371,-.1122,2.0813;3.5517,-1.0168,-1.0737;4.0998,-.2432,-1.2438;-2.7705,1.0628,-.0259;-2.2213,1.9118,.2258;3.6114,-1.2461,-.0967;-3.1643,.6057,.7965;-1.3427,3.0144,.5615;-1.5073,3.8684,.15;3.5098,-1.5561,1.4443;3.9136,-2.3498,1.8053;-3.7832,-.0034,2.0301;-3.3841,-.7411,2.499;.9366,-1.5472,-2.2096; -782.04870245 659.49047829 -1441.53918075 -2384.58674472 943.04756398 -1559.38308679 777.33438434 2.00606472 46.000027246898 46.000027246898 92.000054493795 -49.269581666021 -4.187241149626 -53.456822815647 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 -685.7420 -685.2344 -685.0645 -535.9100 -535.1363 -535.0983 -535.0439 -534.9377 -534.5077 -196.0101 -39.4447 -38.2424 -37.9093 -36.3758 -35.5481 -35.1190 -34.9130 -34.7323 -34.3142 -22.1233 -21.8728 -21.5205 -21.3170 -20.9623 -20.9250 -20.7877 -20.3207 -19.7550 -18.9189 -18.8920 -17.8098 -17.4324 -16.8242 -16.6163 -16.5522 -16.3103 -16.0711 -15.8986 -15.7472 -15.5907 -15.1378 -14.9936 -14.9089 -14.7516 -14.5389 -14.2735 -0.9049 -0.6115 -0.2929 0.2467 0.7884 1.5993 1.7243 2.0373 2.1053 4.0762 4.3351 4.4314 4.7415 5.6024 5.9436 6.0547 6.9417 7.9829 9.5002 9.5874 11.3239 16.9519 18.0272 18.1354 18.6398 18.7442 18.9397 19.5691 19.9499 20.6341 21.1097 21.8069 21.9279 22.0879 22.6202 22.6602 23.0102 23.3342 23.5467 24.5190 25.1333 25.7545 26.0144 26.9598 27.1868 27.6186 27.8729 28.1363 28.3069 28.4144 28.6953 28.9425 29.2578 29.7655 30.0427 30.5675 30.8899 31.4393 31.5871 32.0262 32.1806 33.0319 33.5890 34.1649 34.8084 35.5844 36.1303 38.1239 39.0363 41.4418 41.9022 42.1872 42.5010 43.1558 43.3749 43.6984 43.7247 43.8239 43.8947 44.1324 44.1552 44.2932 44.5361 44.6622 44.9154 45.3379 45.4416 45.7448 45.9531 46.3308 46.5319 47.0886 47.8230 48.4070 48.7682 49.0854 49.5936 52.5836 56.4840 60.4223 61.0124 61.5216 61.5804 63.3436 64.6323 65.2317 66.3263 67.8917 68.2933 68.7641 68.9504 69.6498 72.3499 74.0276 75.3199 77.1806 78.5673 84.3650 85.3109 85.5614 266.7723 683.4728 683.8667 686.9402 689.6586 693.1032 693.7368 886.6953 887.2888 895.4687 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 0.748822 -0.364123 -0.403243 -0.372169 -0.758842 0.525515 0.543466 0.463253 0.479874 0.472660 -0.865341 0.472969 -0.873104 0.515959 0.499711 0.515335 -0.833708 0.470948 -0.829367 0.461842 -0.828964 0.470114 0.488393 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 4.2512 9.3641 9.4032 9.3722 8.7588 0.4745 0.4565 0.5367 0.5201 0.5273 8.8653 0.5270 8.8731 0.4840 0.5003 0.4847 8.8337 0.5291 8.8294 0.5382 8.8290 0.5299 0.5116 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 0.7488 -0.3641 -0.4032 -0.3722 -0.7588 0.5255 0.5435 0.4633 0.4799 0.4727 -0.8653 0.4730 -0.8731 0.5160 0.4997 0.5153 -0.8337 0.4709 -0.8294 0.4618 -0.8290 0.4701 0.4884 3.5832 1.0504 1.0104 1.0394 1.8837 0.7487 0.7067 0.7750 0.7700 0.7608 1.7166 0.7620 1.7292 0.7565 0.7742 0.7599 1.7454 0.7631 1.7288 0.7703 1.7381 0.7632 0.7467 3.5832 1.0504 1.0104 1.0394 1.8837 0.7487 0.7067 0.7750 0.7700 0.7608 1.7166 0.7620 1.7292 0.7565 0.7742 0.7599 1.7454 0.7631 1.7288 0.7703 1.7381 0.7632 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0023 0.8181 0.9585 0.7267 0.1471 0.3812 0.7340 0.5933 0.3185 0.7570 0.7231 0.7588 0.7579 0.5842 0.5163 0.5504 0.2378 0.1858 0.2056 0.7606 0.7686 0.7611 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 -0.007470380 -781.984896642741 -0.85061 0.22879 -0.62183 1.20135 -1.52528 -0.32393 5.78072 -4.70157 1.07915 1.28692 3.27108 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:.3057,-.2616,-.6631;.3937,-.9874,.5046;-.9975,-.3877,-1.2026;.6288,1.0652,-.4571;1.2557,-.7909,-1.7052;-2.177,.4464,-.5282;2.3601,-.887,-1.4299;2.6064,-1.5249,1.7717;-.4283,2.769,.3673;-4.7381,-.1132,2.0799;3.5517,-1.0161,-1.0743;4.0986,-.2418,-1.244;-2.7708,1.0639,-.0259;-2.2206,1.9123,.2262;3.6116,-1.2458,-.0974;-3.1648,.6065,.796;-1.3414,3.0139,.5628;-1.5057,3.8674,.1501;3.51,-1.5545,1.4436;3.9145,-2.3472,1.805;-3.7845,-.0037,2.0284;-3.3846,-.74,2.499;.9358,-1.5488,-2.209; 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 659.4908925586 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 1.908e-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 0.012 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:1,2,3,4,11,5,7;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:.3057,-.2616,-.6631;.3937,-.9874,.5046;-.9975,-.3877,-1.2026;.6288,1.0652,-.4571;1.2557,-.7909,-1.7052;-2.177,.4464,-.5282;2.3601,-.887,-1.4299;2.6064,-1.5249,1.7717;-.4283,2.769,.3673;-4.7381,-.1132,2.0799;3.5517,-1.0161,-1.0743;4.0986,-.2418,-1.244;-2.7708,1.0639,-.0259;-2.2206,1.9123,.2262;3.6116,-1.2458,-.0974;-3.1648,.6065,.796;-1.3414,3.0139,.5628;-1.5057,3.8674,.1501;3.51,-1.5545,1.4436;3.9145,-2.3472,1.805;-3.7845,-.0037,2.0284;-3.3846,-.74,2.499;.9358,-1.5488,-2.209; -782.04872171 659.49089256 -1441.53961426 -2384.58798861 943.04837435 -1559.38460065 777.33587895 2.00606281 46.000026760015 46.000026760015 92.000053520030 -49.269657270445 -4.187244292415 -53.456901562861 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 -685.7442 -685.2297 -685.0610 -535.9110 -535.1372 -535.0956 -535.0466 -534.9405 -534.5123 -196.0072 -39.4423 -38.2405 -37.9055 -36.3762 -35.5473 -35.1207 -34.9149 -34.7340 -34.3191 -22.1228 -21.8730 -21.5166 -21.3155 -20.9645 -20.9273 -20.7897 -20.3271 -19.7531 -18.9161 -18.8904 -17.8100 -17.4340 -16.8244 -16.6152 -16.5537 -16.3085 -16.0715 -15.8972 -15.7449 -15.5915 -15.1357 -14.9943 -14.9076 -14.7531 -14.5376 -14.2778 -0.9044 -0.6102 -0.2931 0.2461 0.7893 1.6004 1.7238 2.0376 2.1065 4.0763 4.3386 4.4329 4.7406 5.6025 5.9431 6.0536 6.9379 7.9848 9.5014 9.5876 11.3227 16.9536 18.0257 18.1338 18.6386 18.7416 18.9403 19.5689 19.9505 20.6327 21.1100 21.8067 21.9291 22.0883 22.6222 22.6603 23.0125 23.3339 23.5468 24.5166 25.1353 25.7563 26.0172 26.9623 27.1853 27.6188 27.8756 28.1356 28.3077 28.4157 28.6940 28.9449 29.2554 29.7658 30.0431 30.5678 30.8901 31.4361 31.5871 32.0272 32.1815 33.0334 33.5900 34.1671 34.8088 35.5884 36.1303 38.1227 39.0332 41.4422 41.9018 42.1885 42.5001 43.1544 43.3733 43.6964 43.7235 43.8230 43.8916 44.1333 44.1534 44.2927 44.5319 44.6592 44.9155 45.3361 45.4398 45.7432 45.9509 46.3302 46.5298 47.0858 47.8236 48.4062 48.7686 49.0837 49.5966 52.5842 56.4828 60.4276 61.0153 61.5313 61.5789 63.3397 64.6300 65.2302 66.3216 67.8951 68.2937 68.7600 68.9644 69.6465 72.3555 74.0316 75.3160 77.1781 78.5688 84.3645 85.3084 85.5598 266.7718 683.4701 683.8659 686.9397 689.6593 693.1030 693.7313 886.6936 887.2892 895.4673 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 0.748973 -0.364208 -0.403239 -0.372295 -0.758828 0.525460 0.543430 0.463292 0.479905 0.472685 -0.865351 0.473007 -0.873072 0.515941 0.499750 0.515365 -0.833662 0.470955 -0.829394 0.461842 -0.829041 0.470128 0.488357 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 4.2510 9.3642 9.4032 9.3723 8.7588 0.4745 0.4566 0.5367 0.5201 0.5273 8.8654 0.5270 8.8731 0.4841 0.5003 0.4846 8.8337 0.5290 8.8294 0.5382 8.8290 0.5299 0.5116 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 0.7490 -0.3642 -0.4032 -0.3723 -0.7588 0.5255 0.5434 0.4633 0.4799 0.4727 -0.8654 0.4730 -0.8731 0.5159 0.4997 0.5154 -0.8337 0.4710 -0.8294 0.4618 -0.8290 0.4701 0.4884 3.5830 1.0503 1.0104 1.0392 1.8837 0.7487 0.7068 0.7749 0.7700 0.7608 1.7166 0.7620 1.7293 0.7565 0.7742 0.7598 1.7455 0.7631 1.7288 0.7703 1.7380 0.7632 0.7467 3.5830 1.0503 1.0104 1.0392 1.8837 0.7487 0.7068 0.7749 0.7700 0.7608 1.7166 0.7620 1.7293 0.7565 0.7742 0.7598 1.7455 0.7631 1.7288 0.7703 1.7380 0.7632 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0022 0.8182 0.9583 0.7267 0.1470 0.3811 0.7340 0.5934 0.3186 0.7569 0.7230 0.7588 0.7579 0.5841 0.5162 0.5505 0.2379 0.1858 0.2056 0.7606 0.7686 0.7611 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 -0.007470514 -781.984934312030 -0.84983 0.22876 -0.62107 1.20895 -1.53136 -0.32241 5.77610 -4.69642 1.07969 1.28662 3.27033 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:.3054,-.2623,-.6626;.3936,-.9876,.5055;-.998,-.3888,-1.2017;.6281,1.0647,-.457;1.2552,-.7917,-1.7048;-2.1775,.4471,-.5285;2.3599,-.8867,-1.4297;2.607,-1.523,1.7715;-.4271,2.7679,.3675;-4.7391,-.1126,2.0791;3.5516,-1.0159,-1.0747;4.0989,-.2421,-1.2457;-2.7709,1.0646,-.026;-2.2199,1.9124,.227;3.6117,-1.2444,-.0975;-3.1652,.6069,.7957;-1.34,3.0131,.5636;-1.5043,3.8669,.1515;3.5106,-1.5532,1.4433;3.9145,-2.3465,1.8044;-3.7853,-.0036,2.0277;-3.3858,-.741,2.497;.9359,-1.5503,-2.2077; 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 659.5063766325 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 1.908e-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 0.074 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:.3054,-.2623,-.6626;.3936,-.9876,.5055;-.998,-.3888,-1.2017;.6281,1.0647,-.457;1.2552,-.7917,-1.7048;-2.1775,.4471,-.5285;2.3599,-.8867,-1.4297;2.607,-1.523,1.7715;-.4271,2.7679,.3675;-4.7391,-.1126,2.0791;3.5516,-1.0159,-1.0747;4.0989,-.2421,-1.2457;-2.7709,1.0646,-.026;-2.2199,1.9124,.227;3.6117,-1.2444,-.0975;-3.1652,.6069,.7957;-1.34,3.0131,.5636;-1.5043,3.8669,.1515;3.5106,-1.5532,1.4433;3.9145,-2.3465,1.8044;-3.7853,-.0036,2.0277;-3.3858,-.741,2.497;.9359,-1.5503,-2.2077; -782.04866848 659.50637663 -1441.55504511 -2384.61783326 943.06278815 -1559.38305659 777.33438811 2.00606467 46.000026690852 46.000026690852 92.000053381703 -49.269696225817 -4.187247663658 -53.456943889475 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 -685.7404 -685.2349 -685.0626 -535.9109 -535.1324 -535.1022 -535.0456 -534.9354 -534.5009 -196.0100 -39.4426 -38.2409 -37.9068 -36.3764 -35.5483 -35.1190 -34.9143 -34.7330 -34.3154 -22.1220 -21.8728 -21.5186 -21.3167 -20.9627 -20.9263 -20.7900 -20.3224 -19.7539 -18.9174 -18.8908 -17.8094 -17.4331 -16.8239 -16.6150 -16.5522 -16.3098 -16.0715 -15.8975 -15.7465 -15.5906 -15.1366 -14.9929 -14.9088 -14.7522 -14.5391 -14.2731 -0.9042 -0.6105 -0.2926 0.2464 0.7883 1.6003 1.7244 2.0377 2.1072 4.0764 4.3365 4.4335 4.7412 5.6024 5.9434 6.0522 6.9387 7.9821 9.5005 9.5856 11.3208 16.9533 18.0246 18.1350 18.6398 18.7431 18.9420 19.5695 19.9508 20.6323 21.1095 21.8065 21.9288 22.0880 22.6238 22.6617 23.0119 23.3337 23.5464 24.5178 25.1323 25.7561 26.0159 26.9632 27.1856 27.6196 27.8761 28.1346 28.3078 28.4153 28.6947 28.9444 29.2570 29.7666 30.0425 30.5677 30.8915 31.4372 31.5876 32.0288 32.1800 33.0333 33.5906 34.1665 34.8096 35.5866 36.1325 38.1224 39.0293 41.4400 41.9021 42.1901 42.4998 43.1553 43.3711 43.6982 43.7246 43.8246 43.8918 44.1340 44.1541 44.2931 44.5351 44.6614 44.9150 45.3369 45.4390 45.7435 45.9462 46.3299 46.5283 47.0875 47.8230 48.4068 48.7676 49.0839 49.5964 52.5831 56.4825 60.4300 61.0164 61.5306 61.5813 63.3343 64.6250 65.2335 66.3193 67.8958 68.2942 68.7581 68.9629 69.6429 72.3563 74.0290 75.3160 77.1786 78.5679 84.3612 85.3063 85.5597 266.7688 683.4728 683.8734 686.9435 689.6619 693.1037 693.7346 886.6949 887.2865 895.4645 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 0.749032 -0.364247 -0.403174 -0.372376 -0.758887 0.525412 0.543422 0.463272 0.479937 0.472683 -0.865313 0.473002 -0.873036 0.515935 0.499740 0.515359 -0.833653 0.470940 -0.829323 0.461832 -0.829024 0.470110 0.488356 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 4.2510 9.3642 9.4032 9.3724 8.7589 0.4746 0.4566 0.5367 0.5201 0.5273 8.8653 0.5270 8.8730 0.4841 0.5003 0.4846 8.8337 0.5291 8.8293 0.5382 8.8290 0.5299 0.5116 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 0.7490 -0.3642 -0.4032 -0.3724 -0.7589 0.5254 0.5434 0.4633 0.4799 0.4727 -0.8653 0.4730 -0.8730 0.5159 0.4997 0.5154 -0.8337 0.4709 -0.8293 0.4618 -0.8290 0.4701 0.4884 3.5829 1.0502 1.0105 1.0391 1.8837 0.7488 0.7068 0.7749 0.7700 0.7608 1.7167 0.7620 1.7293 0.7565 0.7742 0.7598 1.7455 0.7631 1.7289 0.7703 1.7380 0.7632 0.7467 3.5829 1.0502 1.0105 1.0391 1.8837 0.7488 0.7068 0.7749 0.7700 0.7608 1.7167 0.7620 1.7293 0.7565 0.7742 0.7598 1.7455 0.7631 1.7289 0.7703 1.7380 0.7632 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0021 0.8184 0.9581 0.7267 0.1470 0.3810 0.7340 0.5935 0.3187 0.7569 0.7229 0.7588 0.7579 0.5841 0.5161 0.5505 0.2379 0.1859 0.2055 0.7606 0.7687 0.7611 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 -0.007471069 -781.984872346530 -0.84640 0.22630 -0.62010 1.21434 -1.53588 -0.32154 5.77013 -4.69285 1.07728 1.28392 3.26346 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:.3048,-.2637,-.6619;.3927,-.9892,.5061;-.9984,-.3896,-1.2011;.6283,1.0631,-.4563;1.2545,-.7933,-1.7042;-2.1779,.4473,-.5279;2.3597,-.8863,-1.4296;2.6078,-1.5202,1.7707;-.4256,2.7652,.3698;-4.741,-.1124,2.0771;3.5514,-1.0154,-1.076;4.0982,-.2412,-1.2471;-2.771,1.0656,-.0263;-2.2192,1.913,.2268;3.612,-1.244,-.0988;-3.166,.6084,.7953;-1.3383,3.0119,.5652;-1.5006,3.8663,.1537;3.5116,-1.5505,1.4423;3.9159,-2.3436,1.8041;-3.7871,-.0034,2.0264;-3.3878,-.741,2.4953;.9357,-1.5529,-2.2057; 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 659.5262635648 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 1.906e-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 0.010 sec Total time needed 0.016 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:.3048,-.2637,-.6619;.3927,-.9892,.5061;-.9984,-.3896,-1.2011;.6283,1.0631,-.4563;1.2545,-.7933,-1.7042;-2.1779,.4473,-.5279;2.3597,-.8863,-1.4296;2.6078,-1.5202,1.7707;-.4256,2.7652,.3698;-4.741,-.1124,2.0771;3.5514,-1.0154,-1.076;4.0982,-.2412,-1.2471;-2.771,1.0656,-.0263;-2.2192,1.913,.2268;3.612,-1.244,-.0988;-3.166,.6084,.7953;-1.3383,3.0119,.5652;-1.5006,3.8663,.1537;3.5116,-1.5505,1.4423;3.9159,-2.3436,1.8041;-3.7871,-.0034,2.0264;-3.3878,-.741,2.4953;.9357,-1.5529,-2.2057; -782.04870783 659.52626356 -1441.57497140 -2384.65762579 943.08265439 -1559.38274365 777.33403582 2.00606518 46.000027153533 46.000027153533 92.000054307065 -49.269532432131 -4.187245578422 -53.456778010552 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 -685.7427 -685.2339 -685.0631 -535.9102 -535.1358 -535.0938 -535.0479 -534.9429 -534.5093 -196.0095 -39.4431 -38.2415 -37.9073 -36.3766 -35.5487 -35.1195 -34.9153 -34.7324 -34.3160 -22.1205 -21.8728 -21.5181 -21.3162 -20.9630 -20.9285 -20.7911 -20.3231 -19.7538 -18.9174 -18.8919 -17.8102 -17.4346 -16.8247 -16.6152 -16.5532 -16.3106 -16.0716 -15.8979 -15.7468 -15.5913 -15.1372 -14.9940 -14.9100 -14.7537 -14.5378 -14.2762 -0.9051 -0.6125 -0.2934 0.2470 0.7876 1.5991 1.7241 2.0355 2.1048 4.0793 4.3360 4.4326 4.7404 5.6017 5.9436 6.0531 6.9415 7.9831 9.5019 9.5862 11.3210 16.9524 18.0241 18.1352 18.6410 18.7396 18.9424 19.5685 19.9515 20.6303 21.1069 21.8043 21.9272 22.0856 22.6201 22.6596 23.0092 23.3330 23.5471 24.5193 25.1305 25.7567 26.0149 26.9622 27.1849 27.6189 27.8747 28.1335 28.3062 28.4167 28.6925 28.9451 29.2568 29.7644 30.0403 30.5661 30.8912 31.4368 31.5874 32.0288 32.1804 33.0310 33.5924 34.1659 34.8113 35.5906 36.1365 38.1262 39.0291 41.4409 41.9050 42.1899 42.4992 43.1545 43.3694 43.6961 43.7227 43.8241 43.8908 44.1331 44.1528 44.2924 44.5333 44.6600 44.9133 45.3352 45.4385 45.7420 45.9418 46.3289 46.5292 47.0878 47.8248 48.4081 48.7684 49.0811 49.5991 52.5843 56.4831 60.4434 61.0142 61.5205 61.5811 63.3339 64.6226 65.2278 66.3193 67.8925 68.2907 68.7582 68.9519 69.6408 72.3548 74.0308 75.3150 77.1831 78.5695 84.3655 85.3061 85.5598 266.7693 683.4715 683.8687 686.9435 689.6618 693.1047 693.7380 886.6962 887.2862 895.4663 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 0.748971 -0.364264 -0.403084 -0.372454 -0.758874 0.525370 0.543412 0.463322 0.479961 0.472718 -0.865300 0.473042 -0.873002 0.515936 0.499736 0.515348 -0.833681 0.470967 -0.829359 0.461872 -0.829060 0.470113 0.488309 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 4.2510 9.3643 9.4031 9.3725 8.7589 0.4746 0.4566 0.5367 0.5200 0.5273 8.8653 0.5270 8.8730 0.4841 0.5003 0.4847 8.8337 0.5290 8.8294 0.5381 8.8291 0.5299 0.5117 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 0.7490 -0.3643 -0.4031 -0.3725 -0.7589 0.5254 0.5434 0.4633 0.4800 0.4727 -0.8653 0.4730 -0.8730 0.5159 0.4997 0.5153 -0.8337 0.4710 -0.8294 0.4619 -0.8291 0.4701 0.4883 3.5830 1.0502 1.0106 1.0390 1.8836 0.7488 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7294 0.7565 0.7742 0.7598 1.7455 0.7631 1.7289 0.7702 1.7379 0.7632 0.7468 3.5830 1.0502 1.0106 1.0390 1.8836 0.7488 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7294 0.7565 0.7742 0.7598 1.7455 0.7631 1.7289 0.7702 1.7379 0.7632 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0021 0.8187 0.9579 0.7268 0.1469 0.3809 0.7341 0.5937 0.3188 0.7569 0.7228 0.7588 0.7579 0.5840 0.5160 0.5505 0.2380 0.1860 0.2055 0.7606 0.7686 0.7611 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 -0.007471927 -781.984903356912 -0.84138 0.22392 -0.61746 1.22615 -1.54526 -0.31911 5.76616 -4.68693 1.07923 1.28368 3.26284 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:.3047,-.2646,-.6616;.3927,-.9901,.5064;-.9986,-.3901,-1.2006;.6288,1.0621,-.4559;1.2541,-.7945,-1.7039;-2.178,.4478,-.5282;2.3596,-.8876,-1.4299;2.6082,-1.519,1.7706;-.4247,2.7642,.3701;-4.742,-.1119,2.0761;3.5513,-1.0149,-1.0761;4.0976,-.2407,-1.2486;-2.7708,1.0662,-.0263;-2.2185,1.9131,.2274;3.6123,-1.2418,-.0985;-3.1664,.6087,.7949;-1.3371,3.0113,.5665;-1.4994,3.8659,.1552;3.5119,-1.549,1.4423;3.9161,-2.3424,1.8033;-3.7881,-.0034,2.0254;-3.3891,-.7411,2.4946;.9351,-1.5543,-2.205; 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 659.5362074526 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 1.908e-02 Time for diagonalization 0.008 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 0.019 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:1,2,3,4,11,5,7;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:.3047,-.2646,-.6616;.3927,-.9901,.5064;-.9986,-.3901,-1.2006;.6288,1.0621,-.4559;1.2541,-.7945,-1.7039;-2.178,.4478,-.5282;2.3596,-.8876,-1.4299;2.6082,-1.519,1.7706;-.4247,2.7642,.3701;-4.742,-.1119,2.0761;3.5513,-1.0149,-1.0761;4.0976,-.2407,-1.2486;-2.7708,1.0662,-.0263;-2.2185,1.9131,.2274;3.6123,-1.2418,-.0985;-3.1664,.6087,.7949;-1.3371,3.0113,.5665;-1.4994,3.8659,.1552;3.5119,-1.549,1.4423;3.9161,-2.3424,1.8033;-3.7881,-.0034,2.0254;-3.3891,-.7411,2.4946;.9351,-1.5543,-2.205; -782.04871388 659.53620745 -1441.58492133 -2384.67713799 943.09221666 -1559.38311587 777.33440199 2.00606472 46.000026827555 46.000026827555 92.000053655109 -49.269554961459 -4.187249839797 -53.456804801256 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 -685.7401 -685.2349 -685.0612 -535.9120 -535.1343 -535.0966 -535.0480 -534.9398 -534.5112 -196.0078 -39.4420 -38.2408 -37.9061 -36.3770 -35.5483 -35.1196 -34.9158 -34.7331 -34.3173 -22.1206 -21.8732 -21.5174 -21.3162 -20.9632 -20.9283 -20.7914 -20.3250 -19.7530 -18.9167 -18.8911 -17.8098 -17.4344 -16.8245 -16.6144 -16.5530 -16.3102 -16.0719 -15.8975 -15.7465 -15.5919 -15.1362 -14.9938 -14.9089 -14.7539 -14.5375 -14.2770 -0.9049 -0.6121 -0.2936 0.2468 0.7872 1.5994 1.7241 2.0360 2.1054 4.0796 4.3374 4.4339 4.7412 5.6031 5.9428 6.0522 6.9391 7.9847 9.5029 9.5870 11.3216 16.9525 18.0225 18.1350 18.6409 18.7415 18.9420 19.5689 19.9527 20.6299 21.1059 21.8046 21.9275 22.0857 22.6210 22.6597 23.0094 23.3338 23.5460 24.5175 25.1318 25.7575 26.0159 26.9635 27.1852 27.6191 27.8753 28.1335 28.3058 28.4165 28.6923 28.9463 29.2558 29.7647 30.0405 30.5663 30.8920 31.4371 31.5876 32.0288 32.1804 33.0318 33.5928 34.1673 34.8118 35.5926 36.1390 38.1260 39.0279 41.4420 41.9056 42.1910 42.4986 43.1540 43.3689 43.6963 43.7234 43.8244 43.8901 44.1334 44.1513 44.2917 44.5326 44.6597 44.9143 45.3353 45.4384 45.7411 45.9410 46.3292 46.5284 47.0873 47.8243 48.4080 48.7694 49.0808 49.6022 52.5862 56.4835 60.4474 61.0156 61.5226 61.5818 63.3345 64.6235 65.2330 66.3178 67.8938 68.2912 68.7576 68.9564 69.6396 72.3543 74.0313 75.3118 77.1824 78.5711 84.3676 85.3057 85.5606 266.7715 683.4718 683.8686 686.9452 689.6629 693.1032 693.7361 886.6975 887.2873 895.4672 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 0.748967 -0.364268 -0.403031 -0.372517 -0.758897 0.525339 0.543399 0.463356 0.479984 0.472719 -0.865272 0.473042 -0.873008 0.515924 0.499757 0.515371 -0.833670 0.470961 -0.829376 0.461890 -0.829083 0.470127 0.488287 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 4.2510 9.3643 9.4030 9.3725 8.7589 0.4747 0.4566 0.5366 0.5200 0.5273 8.8653 0.5270 8.8730 0.4841 0.5002 0.4846 8.8337 0.5290 8.8294 0.5381 8.8291 0.5299 0.5117 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 0.7490 -0.3643 -0.4030 -0.3725 -0.7589 0.5253 0.5434 0.4634 0.4800 0.4727 -0.8653 0.4730 -0.8730 0.5159 0.4998 0.5154 -0.8337 0.4710 -0.8294 0.4619 -0.8291 0.4701 0.4883 3.5830 1.0502 1.0107 1.0389 1.8836 0.7489 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7293 0.7565 0.7742 0.7598 1.7456 0.7631 1.7289 0.7702 1.7379 0.7632 0.7468 3.5830 1.0502 1.0107 1.0389 1.8836 0.7489 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7293 0.7565 0.7742 0.7598 1.7456 0.7631 1.7289 0.7702 1.7379 0.7632 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0021 0.8188 0.9577 0.7269 0.1468 0.3808 0.7341 0.5937 0.3189 0.7568 0.7228 0.7588 0.7579 0.5839 0.5159 0.5505 0.2381 0.1860 0.2055 0.7606 0.7686 0.7611 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 -0.007472177 -781.984911173412 -0.84255 0.22393 -0.61861 1.23290 -1.55068 -0.31778 5.76166 -4.68491 1.07676 1.28182 3.25813 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:.3044,-.2657,-.6612;.3927,-.9908,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7037;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.6091,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0969,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.167,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; 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 659.5540357627 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 1.908e-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 0.109 sec Total time needed 0.147 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:.3044,-.2657,-.6612;.3927,-.9908,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7037;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.6091,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0969,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.167,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; -782.04871944 659.55403576 -1441.60275521 -2384.71260192 943.10984671 -1559.38375685 777.33503740 2.00606390 46.000026573261 46.000026573261 92.000053146521 -49.269616853875 -4.187258138208 -53.456874992083 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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-17.4353 -16.8247 -16.6144 -16.5537 -16.3103 -16.0715 -15.8972 -15.7462 -15.5921 -15.1361 -14.9944 -14.9096 -14.7542 -14.5370 -14.2785 -0.9047 -0.6119 -0.2933 0.2470 0.7873 1.5997 1.7240 2.0359 2.1063 4.0799 4.3377 4.4349 4.7413 5.6021 5.9427 6.0509 6.9387 7.9852 9.5026 9.5871 11.3215 16.9537 18.0212 18.1349 18.6404 18.7397 18.9421 19.5691 19.9535 20.6294 21.1046 21.8043 21.9281 22.0858 22.6217 22.6605 23.0097 23.3332 23.5455 24.5169 25.1311 25.7579 26.0163 26.9637 27.1845 27.6185 27.8754 28.1331 28.3054 28.4159 28.6912 28.9466 29.2553 29.7657 30.0400 30.5653 30.8925 31.4355 31.5881 32.0311 32.1798 33.0326 33.5936 34.1684 34.8127 35.5943 36.1406 38.1259 39.0245 41.4416 41.9067 42.1938 42.4996 43.1542 43.3672 43.6949 43.7220 43.8237 43.8898 44.1325 44.1505 44.2914 44.5310 44.6588 44.9138 45.3367 45.4370 45.7402 45.9388 46.3295 46.5280 47.0869 47.8241 48.4083 48.7695 49.0791 49.6037 52.5869 56.4862 60.4527 61.0171 61.5267 61.5821 63.3309 64.6212 65.2317 66.3160 67.8959 68.2912 68.7563 68.9618 69.6374 72.3539 74.0301 75.3103 77.1826 78.5721 84.3662 85.3053 85.5614 266.7717 683.4711 683.8696 686.9453 689.6628 693.1038 693.7335 886.6976 887.2875 895.4666 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 0.748938 -0.364273 -0.403002 -0.372575 -0.758870 0.525312 0.543398 0.463374 0.479987 0.472712 -0.865286 0.473071 -0.873001 0.515934 0.499787 0.515366 -0.833666 0.470971 -0.829385 0.461893 -0.829080 0.470132 0.488266 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 4.2511 9.3643 9.4030 9.3726 8.7589 0.4747 0.4566 0.5366 0.5200 0.5273 8.8653 0.5269 8.8730 0.4841 0.5002 0.4846 8.8337 0.5290 8.8294 0.5381 8.8291 0.5299 0.5117 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 0.7489 -0.3643 -0.4030 -0.3726 -0.7589 0.5253 0.5434 0.4634 0.4800 0.4727 -0.8653 0.4731 -0.8730 0.5159 0.4998 0.5154 -0.8337 0.4710 -0.8294 0.4619 -0.8291 0.4701 0.4883 3.5830 1.0502 1.0107 1.0389 1.8836 0.7489 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7293 0.7565 0.7741 0.7598 1.7456 0.7631 1.7290 0.7702 1.7379 0.7631 0.7468 3.5830 1.0502 1.0107 1.0389 1.8836 0.7489 0.7068 0.7749 0.7700 0.7608 1.7167 0.7619 1.7293 0.7565 0.7741 0.7598 1.7456 0.7631 1.7290 0.7702 1.7379 0.7631 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0021 0.8189 0.9576 0.7269 0.1468 0.3807 0.7341 0.5938 0.3190 0.7568 0.7228 0.7588 0.7578 0.5839 0.5159 0.5505 0.2382 0.1860 0.2055 0.7606 0.7686 0.7611 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 -0.007472615 -781.984916144254 -0.84048 0.22288 -0.61761 1.24125 -1.55816 -0.31691 5.75773 -4.68167 1.07606 1.28054 3.25488 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:.3044,-.2657,-.6612;.3927,-.9908,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7037;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.6091,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0969,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.167,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; 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 659.5540357627 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 1.908e-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 0.043 sec Total time needed 0.165 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:.3044,-.2657,-.6612;.3927,-.9908,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7037;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.6091,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0969,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.167,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; -782.04870584 659.55403576 -1441.60274160 -2384.71250796 943.10976636 -1559.38346034 777.33475450 2.00606425 46.000026574378 46.000026574378 92.000053148756 -49.269642729883 -4.187259968033 -53.456902697916 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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-17.4348 -16.8245 -16.6141 -16.5533 -16.3102 -16.0717 -15.8970 -15.7461 -15.5915 -15.1358 -14.9939 -14.9092 -14.7539 -14.5372 -14.2776 -0.9046 -0.6117 -0.2933 0.2469 0.7874 1.5998 1.7241 2.0361 2.1065 4.0800 4.3379 4.4350 4.7415 5.6023 5.9425 6.0511 6.9388 7.9851 9.5028 9.5872 11.3217 16.9535 18.0213 18.1352 18.6403 18.7401 18.9422 19.5693 19.9535 20.6294 21.1050 21.8046 21.9281 22.0859 22.6223 22.6608 23.0100 23.3333 23.5455 24.5170 25.1312 25.7578 26.0162 26.9638 27.1847 27.6189 27.8759 28.1332 28.3059 28.4163 28.6918 28.9467 29.2556 29.7658 30.0402 30.5656 30.8928 31.4360 31.5883 32.0311 32.1799 33.0328 33.5938 34.1686 34.8129 35.5943 36.1407 38.1258 39.0246 41.4418 41.9067 42.1939 42.4993 43.1545 43.3673 43.6955 43.7225 43.8242 43.8899 44.1328 44.1510 44.2917 44.5315 44.6593 44.9142 45.3369 45.4371 45.7405 45.9388 46.3296 46.5279 47.0875 47.8240 48.4083 48.7697 49.0795 49.6040 52.5869 56.4859 60.4527 61.0175 61.5273 61.5822 63.3310 64.6213 65.2326 66.3162 67.8964 68.2912 68.7561 68.9623 69.6373 72.3547 74.0301 75.3099 77.1824 78.5722 84.3666 85.3055 85.5617 266.7720 683.4718 683.8714 686.9462 689.6626 693.1028 693.7343 886.6984 887.2878 895.4669 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 0.748938 -0.364273 -0.402981 -0.372601 -0.758895 0.525306 0.543412 0.463384 0.480000 0.472713 -0.865263 0.473068 -0.873011 0.515929 0.499773 0.515372 -0.833663 0.470965 -0.829384 0.461891 -0.829065 0.470120 0.488266 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 4.2511 9.3643 9.4030 9.3726 8.7589 0.4747 0.4566 0.5366 0.5200 0.5273 8.8653 0.5269 8.8730 0.4841 0.5002 0.4846 8.8337 0.5290 8.8294 0.5381 8.8291 0.5299 0.5117 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 0.7489 -0.3643 -0.4030 -0.3726 -0.7589 0.5253 0.5434 0.4634 0.4800 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