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:.5305,.0646,-.1237;.4109,-1.2317,-.5717;-.3031,.9202,-.8841;.2289,.1531,1.2254;1.9369,.5697,-.3026;-1.9022,1.0218,-.678;2.8123,-.1214,-.0153;3.2783,-3.7994,-.9497;-4.6383,3.4289,-1.042;-1.5876,-.0289,2.0634;3.7268,-.9092,.2557;4.0391,-.8544,1.1652;-2.8286,1.003,-.3268;-3.2546,1.9292,-.349;3.4529,-1.8597,.0577;-2.7874,.5906,.6322;-3.8891,3.2941,-.4547;-4.007,3.8776,.2998;2.8541,-3.259,-.2781;1.9232,-3.1976,-.5134;-2.5461,.0348,1.9395;-2.9154,-.8346,2.1233;2.099,1.0414,-1.1275; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.9376582408 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 1.902e-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 0.071 sec Total time needed 0.078 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:.5305,.0646,-.1237;.4109,-1.2317,-.5717;-.3031,.9202,-.8841;.2289,.1531,1.2254;1.9369,.5697,-.3026;-1.9022,1.0218,-.678;2.8123,-.1214,-.0153;3.2783,-3.7994,-.9497;-4.6383,3.4289,-1.042;-1.5876,-.0289,2.0634;3.7268,-.9092,.2557;4.0391,-.8544,1.1652;-2.8286,1.003,-.3268;-3.2546,1.9292,-.349;3.4529,-1.8597,.0577;-2.7874,.5906,.6322;-3.8891,3.2941,-.4547;-4.007,3.8776,.2998;2.8541,-3.259,-.2781;1.9232,-3.1976,-.5134;-2.5461,.0348,1.9395;-2.9154,-.8346,2.1233;2.099,1.0414,-1.1275; -782.05039769 653.93765824 -1435.98805593 -2373.57528246 937.58722654 -1559.37840210 777.32800441 2.00607516 45.999984629406 45.999984629406 91.999969258811 -49.269034260984 -4.188043546248 -53.457077807231 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 -685.6982 -685.2284 -685.0055 -535.9217 -535.1395 -535.0579 -534.9966 -534.9185 -534.4543 -195.9756 -39.3898 -38.2067 -37.8601 -36.3971 -35.5016 -35.1241 -34.9125 -34.6735 -34.2608 -22.1558 -21.8958 -21.4488 -21.2860 -20.9636 -20.9163 -20.7591 -20.2723 -19.7042 -18.9251 -18.8161 -17.7594 -17.4520 -16.8121 -16.6348 -16.5251 -16.2394 -16.0399 -15.8623 -15.7251 -15.5609 -15.0800 -14.9558 -14.8642 -14.8130 -14.4712 -14.2218 -0.8597 -0.5372 -0.2382 0.3261 0.8391 1.6217 1.6805 2.1792 2.3068 4.1099 4.4094 4.4911 4.9677 5.5633 5.8850 6.1009 6.9989 8.1525 9.5063 9.6393 11.3394 16.6677 18.0552 18.1252 18.4428 18.6972 19.3781 19.5880 20.0786 20.9837 21.1849 21.4729 21.9064 22.1501 22.4488 22.7245 23.0233 23.5113 23.7880 24.4478 24.9260 25.8638 25.9306 27.0387 27.2451 27.3067 27.7903 28.2478 28.5103 28.5479 28.7771 28.8784 29.3197 30.1547 30.2032 30.7222 31.0113 31.4756 31.6628 31.7298 32.3390 33.1524 33.7746 34.0817 34.9631 35.3432 36.9733 37.9161 39.0872 41.4868 41.7767 42.1545 42.5071 42.8801 43.4680 43.5733 43.7346 43.8182 43.8847 44.0269 44.2747 44.4428 44.5778 44.7751 45.0834 45.3610 45.5538 45.9485 46.0097 46.5481 46.7006 47.1836 47.8327 48.6108 48.7778 49.0911 49.5696 52.5192 56.5560 59.8130 61.0407 61.6024 62.0930 63.4649 64.9706 65.2350 66.4311 67.8452 68.2275 68.4622 68.9699 69.7317 72.5884 73.9390 75.0205 77.2788 78.7093 84.3672 85.3451 85.5625 266.8435 683.5626 684.0598 687.1351 689.7891 692.9759 693.8730 886.5473 887.2912 895.4064 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 0.756587 -0.361588 -0.404788 -0.372919 -0.760553 0.524059 0.543240 0.461982 0.473015 0.486065 -0.866028 0.473605 -0.875466 0.516096 0.500418 0.513518 -0.830616 0.471439 -0.829409 0.465268 -0.840652 0.469638 0.487088 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 4.2434 9.3616 9.4048 9.3729 8.7606 0.4759 0.4568 0.5380 0.5270 0.5139 8.8660 0.5264 8.8755 0.4839 0.4996 0.4865 8.8306 0.5286 8.8294 0.5347 8.8407 0.5304 0.5129 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 0.7566 -0.3616 -0.4048 -0.3729 -0.7606 0.5241 0.5432 0.4620 0.4730 0.4861 -0.8660 0.4736 -0.8755 0.5161 0.5004 0.5135 -0.8306 0.4714 -0.8294 0.4653 -0.8407 0.4696 0.4871 3.5695 1.0541 1.0076 1.0422 1.8804 0.7474 0.7067 0.7701 0.7606 0.7709 1.7153 0.7616 1.7221 0.7603 0.7736 0.7587 1.7374 0.7621 1.7319 0.7751 1.7423 0.7643 0.7481 3.5695 1.0541 1.0076 1.0422 1.8804 0.7474 0.7067 0.7701 0.7606 0.7709 1.7153 0.7616 1.7221 0.7603 0.7736 0.7587 1.7374 0.7621 1.7319 0.7751 1.7423 0.7643 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0004 0.8236 0.9402 0.7306 0.1387 0.3730 0.7349 0.6020 0.3263 0.7686 0.7586 0.7013 0.7572 0.5763 0.5491 0.5114 0.2065 0.1928 0.2452 0.7599 0.7523 0.7622 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 -0.007451136 -781.985105278377 -3.83182 2.55286 -1.27897 0.70298 -0.22082 0.48216 1.42316 -1.43068 -0.00752 1.36685 3.47426 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:.5302,.0654,-.1246;.4107,-1.2301,-.5746;-.3036,.922,-.8836;.2285,.1519,1.2247;1.9366,.571,-.3026;-1.9018,1.022,-.6776;2.8116,-.1208,-.0155;3.2784,-3.804,-.9467;-4.6386,3.4282,-1.0416;-1.5873,-.0295,2.063;3.7264,-.9083,.2553;4.0377,-.854,1.1651;-2.8283,1.0033,-.3263;-3.2539,1.9297,-.348;3.4533,-1.8588,.0568;-2.7873,.5898,.6322;-3.8891,3.2942,-.4545;-4.0066,3.8786,.2995;2.8548,-3.2594,-.2778;1.9232,-3.1995,-.5123;-2.5459,.034,1.9397;-2.9147,-.8357,2.1226;2.0991,1.0429,-1.1275; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.9253110926 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 1.901e-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 0.009 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:.5302,.0654,-.1246;.4107,-1.2301,-.5746;-.3036,.922,-.8836;.2285,.1519,1.2247;1.9366,.571,-.3026;-1.9018,1.022,-.6776;2.8116,-.1208,-.0155;3.2784,-3.804,-.9467;-4.6386,3.4282,-1.0416;-1.5873,-.0295,2.063;3.7264,-.9083,.2553;4.0377,-.854,1.1651;-2.8283,1.0033,-.3263;-3.2539,1.9297,-.348;3.4533,-1.8588,.0568;-2.7873,.5898,.6322;-3.8891,3.2942,-.4545;-4.0066,3.8786,.2995;2.8548,-3.2594,-.2778;1.9232,-3.1995,-.5123;-2.5459,.034,1.9397;-2.9147,-.8357,2.1226;2.0991,1.0429,-1.1275; -782.05040574 653.92531109 -1435.97571683 -2373.55316207 937.57744524 -1559.37692257 777.32651683 2.00607710 45.999984232345 45.999984232345 91.999968464691 -49.268804481216 -4.188021654982 -53.456826136198 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 -685.6985 -685.2288 -685.0050 -535.9204 -535.1386 -535.0569 -534.9982 -534.9207 -534.4559 -195.9752 -39.3905 -38.2070 -37.8604 -36.3947 -35.5028 -35.1221 -34.9109 -34.6714 -34.2586 -22.1543 -21.8952 -21.4486 -21.2844 -20.9616 -20.9175 -20.7574 -20.2676 -19.7046 -18.9251 -18.8163 -17.7579 -17.4524 -16.8115 -16.6350 -16.5250 -16.2394 -16.0383 -15.8621 -15.7251 -15.5605 -15.0800 -14.9545 -14.8656 -14.8117 -14.4719 -14.2204 -0.8591 -0.5394 -0.2380 0.3233 0.8376 1.6240 1.6806 2.1762 2.3073 4.1100 4.4091 4.4874 4.9674 5.5634 5.8853 6.1027 6.9996 8.1522 9.5053 9.6391 11.3410 16.6688 18.0571 18.1250 18.4421 18.6940 19.3773 19.5880 20.0793 20.9884 21.1830 21.4741 21.9047 22.1484 22.4477 22.7201 23.0203 23.5118 23.7880 24.4478 24.9241 25.8633 25.9306 27.0379 27.2465 27.3085 27.7906 28.2471 28.5097 28.5515 28.7800 28.8792 29.3178 30.1534 30.2026 30.7214 31.0096 31.4755 31.6638 31.7311 32.3405 33.1513 33.7659 34.0841 34.9621 35.3430 36.9760 37.9155 39.0914 41.4874 41.7772 42.1571 42.5094 42.8844 43.4679 43.5730 43.7330 43.8193 43.8847 44.0291 44.2783 44.4451 44.5815 44.7756 45.0801 45.3630 45.5543 45.9480 46.0113 46.5446 46.7026 47.1813 47.8312 48.6096 48.7780 49.0922 49.5704 52.5202 56.5591 59.8187 61.0391 61.5929 62.0953 63.4611 64.9685 65.2300 66.4318 67.8423 68.2312 68.4640 68.9531 69.7348 72.5775 73.9415 75.0227 77.2758 78.7068 84.3656 85.3464 85.5650 266.8439 683.5645 684.0518 687.1357 689.7805 692.9768 693.8722 886.5494 887.2932 895.4073 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 0.756491 -0.361449 -0.404785 -0.373003 -0.760525 0.524108 0.543281 0.462044 0.473014 0.486026 -0.865872 0.473623 -0.875547 0.516097 0.500468 0.513477 -0.830620 0.471444 -0.829593 0.465235 -0.840612 0.469590 0.487110 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 4.2435 9.3614 9.4048 9.3730 8.7605 0.4759 0.4567 0.5380 0.5270 0.5140 8.8659 0.5264 8.8755 0.4839 0.4995 0.4865 8.8306 0.5286 8.8296 0.5348 8.8406 0.5304 0.5129 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 0.7565 -0.3614 -0.4048 -0.3730 -0.7605 0.5241 0.5433 0.4620 0.4730 0.4860 -0.8659 0.4736 -0.8755 0.5161 0.5005 0.5135 -0.8306 0.4714 -0.8296 0.4652 -0.8406 0.4696 0.4871 3.5696 1.0543 1.0076 1.0420 1.8805 0.7473 0.7066 0.7701 0.7606 0.7709 1.7156 0.7616 1.7220 0.7603 0.7736 0.7587 1.7374 0.7621 1.7316 0.7751 1.7423 0.7643 0.7481 3.5696 1.0543 1.0076 1.0420 1.8805 0.7473 0.7066 0.7701 0.7606 0.7709 1.7156 0.7616 1.7220 0.7603 0.7736 0.7587 1.7374 0.7621 1.7316 0.7751 1.7423 0.7643 0.7481 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0007 0.8235 0.9401 0.7307 0.1389 0.3730 0.7349 0.6017 0.3263 0.7685 0.7585 0.7013 0.7572 0.5766 0.5491 0.5114 0.2064 0.1925 0.2452 0.7599 0.7524 0.7623 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 -0.007450392 -781.985113598302 -3.82913 2.55267 -1.27646 0.69259 -0.21637 0.47622 1.43281 -1.43750 -0.00469 1.36241 3.46297 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:.5298,.0671,-.1272;.4105,-1.2261,-.5829;-.305,.9267,-.8819;.2286,.1477,1.2228;1.9357,.5745,-.3032;-1.9006,1.0248,-.6751;2.8106,-.1186,-.0177;3.2795,-3.8144,-.9372;-4.6391,3.4273,-1.0404;-1.5861,-.0322,2.0621;3.7246,-.9065,.2542;4.0335,-.8526,1.1649;-2.8277,1.004,-.3247;-3.2548,1.9297,-.3466;3.4533,-1.8569,.0555;-2.7869,.5906,.6336;-3.8884,3.2948,-.4544;-4.0046,3.8808,.2985;2.8555,-3.2612,-.2753;1.9239,-3.2041,-.5112;-2.5449,.0309,1.9399;-2.9126,-.8399,2.1202;2.0985,1.0468,-1.128; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.9076461849 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 1.902e-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 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;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:.5298,.0671,-.1272;.4105,-1.2261,-.5829;-.305,.9267,-.8819;.2286,.1477,1.2228;1.9357,.5745,-.3032;-1.9006,1.0248,-.6751;2.8106,-.1186,-.0177;3.2795,-3.8144,-.9372;-4.6391,3.4273,-1.0404;-1.5861,-.0322,2.0621;3.7246,-.9065,.2542;4.0335,-.8526,1.1649;-2.8277,1.004,-.3247;-3.2548,1.9297,-.3466;3.4533,-1.8569,.0555;-2.7869,.5906,.6336;-3.8884,3.2948,-.4544;-4.0046,3.8808,.2985;2.8555,-3.2612,-.2753;1.9239,-3.2041,-.5112;-2.5449,.0309,1.9399;-2.9126,-.8399,2.1202;2.0985,1.0468,-1.128; -782.05039813 653.90764618 -1435.95804431 -2373.52048867 937.56244436 -1559.37616365 777.32576552 2.00607806 45.999983630270 45.999983630270 91.999967260541 -49.268689001758 -4.187999452080 -53.456688453838 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 -685.7005 -685.2290 -685.0041 -535.9162 -535.1383 -535.0523 -535.0004 -534.9267 -534.4528 -195.9751 -39.3920 -38.2080 -37.8606 -36.3903 -35.5063 -35.1203 -34.9069 -34.6698 -34.2575 -22.1522 -21.8943 -21.4484 -21.2812 -20.9606 -20.9204 -20.7526 -20.2611 -19.7058 -18.9249 -18.8170 -17.7560 -17.4539 -16.8101 -16.6351 -16.5251 -16.2390 -16.0357 -15.8620 -15.7251 -15.5615 -15.0802 -14.9538 -14.8684 -14.8075 -14.4735 -14.2172 -0.8576 -0.5419 -0.2365 0.3208 0.8352 1.6305 1.6806 2.1745 2.3097 4.1110 4.4085 4.4817 4.9666 5.5631 5.8878 6.1057 6.9961 8.1522 9.5024 9.6383 11.3418 16.6676 18.0590 18.1243 18.4439 18.6888 19.3769 19.5882 20.0804 21.0015 21.1825 21.4789 21.9020 22.1469 22.4503 22.7164 23.0197 23.5134 23.7864 24.4489 24.9243 25.8644 25.9305 27.0395 27.2476 27.3124 27.7931 28.2490 28.5046 28.5610 28.7853 28.8828 29.3143 30.1509 30.1998 30.7183 31.0064 31.4733 31.6621 31.7374 32.3417 33.1494 33.7448 34.0891 34.9609 35.3464 36.9840 37.9108 39.1036 41.4879 41.7787 42.1600 42.5143 42.8878 43.4680 43.5716 43.7282 43.8191 43.8865 44.0294 44.2826 44.4508 44.5877 44.7751 45.0741 45.3629 45.5557 45.9444 46.0159 46.5345 46.7027 47.1737 47.8280 48.6130 48.7807 49.0966 49.5766 52.5212 56.5625 59.8360 61.0390 61.5902 62.1003 63.4515 64.9654 65.2148 66.4283 67.8426 68.2421 68.4736 68.9445 69.7451 72.5546 73.9610 75.0367 77.2644 78.7046 84.3625 85.3465 85.5675 266.8433 683.5717 684.0395 687.1360 689.7668 692.9832 693.8641 886.5528 887.2967 895.4079 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 0.756357 -0.361108 -0.404783 -0.373217 -0.760392 0.524194 0.543335 0.462089 0.472984 0.485924 -0.865557 0.473687 -0.875672 0.516018 0.500558 0.513398 -0.830566 0.471446 -0.829836 0.465102 -0.840597 0.469522 0.487111 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 4.2436 9.3611 9.4048 9.3732 8.7604 0.4758 0.4567 0.5379 0.5270 0.5141 8.8656 0.5263 8.8757 0.4840 0.4994 0.4866 8.8306 0.5286 8.8298 0.5349 8.8406 0.5305 0.5129 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 0.7564 -0.3611 -0.4048 -0.3732 -0.7604 0.5242 0.5433 0.4621 0.4730 0.4859 -0.8656 0.4737 -0.8757 0.5160 0.5006 0.5134 -0.8306 0.4714 -0.8298 0.4651 -0.8406 0.4695 0.4871 3.5697 1.0547 1.0076 1.0418 1.8808 0.7472 0.7065 0.7701 0.7606 0.7710 1.7160 0.7615 1.7218 0.7604 0.7737 0.7588 1.7375 0.7621 1.7311 0.7751 1.7423 0.7643 0.7480 3.5697 1.0547 1.0076 1.0418 1.8808 0.7472 0.7065 0.7701 0.7606 0.7710 1.7160 0.7615 1.7218 0.7604 0.7737 0.7588 1.7375 0.7621 1.7311 0.7751 1.7423 0.7643 0.7480 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0015 0.8230 0.9397 0.7308 0.1392 0.3732 0.7349 0.6013 0.3261 0.7685 0.7586 0.7013 0.7571 0.5772 0.5491 0.5117 0.2065 0.1919 0.2451 0.7599 0.7528 0.7624 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 -0.007448746 -781.985118599663 -3.82454 2.55348 -1.27106 0.67372 -0.20603 0.46769 1.45739 -1.45639 0.00100 1.35437 3.44253 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:.5296,.0679,-.1289;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8092,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.4269,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.0049,-.324;-3.2529,1.9314,-.3446;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5443,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.9031593455 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 1.899e-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:.5296,.0679,-.1289;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8092,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.4269,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.0049,-.324;-3.2529,1.9314,-.3446;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5443,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; -782.05039101 653.90315935 -1435.95355035 -2373.50955833 937.55600797 -1559.37751761 777.32712661 2.00607629 45.999983361448 45.999983361448 91.999966722895 -49.268873431492 -4.188008565981 -53.456881997473 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 -685.7027 -685.2302 -685.0042 -535.9134 -535.1353 -535.0507 -535.0005 -534.9316 -534.4492 -195.9755 -39.3938 -38.2097 -37.8617 -36.3878 -35.5098 -35.1184 -34.9053 -34.6714 -34.2604 -22.1525 -21.8946 -21.4509 -21.2783 -20.9591 -20.9226 -20.7506 -20.2618 -19.7070 -18.9254 -18.8185 -17.7542 -17.4547 -16.8095 -16.6363 -16.5262 -16.2400 -16.0340 -15.8631 -15.7262 -15.5634 -15.0813 -14.9518 -14.8708 -14.8060 -14.4748 -14.2168 -0.8555 -0.5423 -0.2355 0.3208 0.8343 1.6339 1.6830 2.1758 2.3106 4.1124 4.4070 4.4773 4.9656 5.5639 5.8886 6.1104 6.9986 8.1519 9.5009 9.6358 11.3419 16.6675 18.0602 18.1234 18.4408 18.6877 19.3751 19.5873 20.0812 21.0077 21.1814 21.4801 21.9034 22.1476 22.4521 22.7171 23.0217 23.5129 23.7881 24.4510 24.9259 25.8641 25.9322 27.0390 27.2506 27.3157 27.7942 28.2461 28.5004 28.5624 28.7903 28.8843 29.3120 30.1475 30.1992 30.7172 31.0047 31.4760 31.6632 31.7374 32.3441 33.1465 33.7300 34.0898 34.9570 35.3505 36.9900 37.9126 39.1107 41.4886 41.7806 42.1582 42.5174 42.8929 43.4665 43.5695 43.7239 43.8206 43.8858 44.0332 44.2812 44.4508 44.5878 44.7767 45.0706 45.3594 45.5575 45.9398 46.0192 46.5255 46.7078 47.1719 47.8266 48.6141 48.7793 49.0993 49.5799 52.5236 56.5624 59.8506 61.0422 61.5977 62.1026 63.4487 64.9617 65.2095 66.4281 67.8449 68.2471 68.4816 68.9572 69.7536 72.5442 73.9653 75.0362 77.2587 78.7062 84.3613 85.3489 85.5658 266.8413 683.5756 684.0375 687.1347 689.7637 692.9817 693.8664 886.5560 887.2971 895.4096 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 0.756247 -0.360970 -0.404800 -0.373280 -0.760293 0.524280 0.543399 0.462052 0.472986 0.485858 -0.865457 0.473707 -0.875761 0.516057 0.500538 0.513350 -0.830593 0.471432 -0.829767 0.464998 -0.840550 0.469441 0.487124 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 4.2438 9.3610 9.4048 9.3733 8.7603 0.4757 0.4566 0.5379 0.5270 0.5141 8.8655 0.5263 8.8758 0.4839 0.4995 0.4867 8.8306 0.5286 8.8298 0.5350 8.8406 0.5306 0.5129 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 0.7562 -0.3610 -0.4048 -0.3733 -0.7603 0.5243 0.5434 0.4621 0.4730 0.4859 -0.8655 0.4737 -0.8758 0.5161 0.5005 0.5133 -0.8306 0.4714 -0.8298 0.4650 -0.8406 0.4694 0.4871 3.5699 1.0549 1.0075 1.0417 1.8810 0.7471 0.7065 0.7701 0.7606 0.7711 1.7162 0.7615 1.7217 0.7603 0.7738 0.7590 1.7374 0.7621 1.7312 0.7751 1.7423 0.7644 0.7480 3.5699 1.0549 1.0075 1.0417 1.8810 0.7471 0.7065 0.7701 0.7606 0.7711 1.7162 0.7615 1.7217 0.7603 0.7738 0.7590 1.7374 0.7621 1.7312 0.7751 1.7423 0.7644 0.7480 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0020 0.8227 0.9396 0.7309 0.1395 0.3733 0.7349 0.6009 0.3259 0.7685 0.7586 0.7014 0.7572 0.5775 0.5492 0.5118 0.2064 0.1917 0.2450 0.7599 0.7531 0.7624 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 -0.007448012 -781.985121387062 -3.82120 2.55524 -1.26596 0.66419 -0.20152 0.46267 1.47334 -1.46955 0.00379 1.34786 3.42599 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:.5296,.0679,-.1289;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8092,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.4269,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.0049,-.324;-3.2529,1.9314,-.3446;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5443,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.9031593455 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 1.899e-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 0.019 sec Total time needed 0.045 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:.5296,.0679,-.1289;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8092,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.4269,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.0049,-.324;-3.2529,1.9314,-.3446;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5443,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; -782.05039108 653.90315935 -1435.95355042 -2373.50958121 937.55603079 -1559.37752985 777.32713877 2.00607627 45.999983361708 45.999983361708 91.999966723417 -49.268873645132 -4.188008650314 -53.456882295446 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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-17.4549 -16.8094 -16.6364 -16.5263 -16.2399 -16.0341 -15.8630 -15.7262 -15.5637 -15.0812 -14.9518 -14.8710 -14.8058 -14.4747 -14.2167 -0.8555 -0.5423 -0.2355 0.3209 0.8341 1.6338 1.6830 2.1758 2.3106 4.1124 4.4070 4.4773 4.9656 5.5639 5.8885 6.1104 6.9986 8.1519 9.5008 9.6357 11.3418 16.6675 18.0601 18.1234 18.4409 18.6876 19.3751 19.5872 20.0812 21.0077 21.1814 21.4802 21.9034 22.1476 22.4521 22.7169 23.0216 23.5130 23.7881 24.4508 24.9259 25.8641 25.9322 27.0391 27.2506 27.3157 27.7942 28.2462 28.5003 28.5624 28.7903 28.8843 29.3119 30.1474 30.1991 30.7171 31.0046 31.4759 31.6633 31.7374 32.3441 33.1464 33.7300 34.0898 34.9570 35.3506 36.9899 37.9126 39.1106 41.4885 41.7805 42.1581 42.5173 42.8928 43.4663 43.5696 43.7236 43.8206 43.8859 44.0333 44.2813 44.4508 44.5880 44.7768 45.0706 45.3593 45.5576 45.9399 46.0192 46.5257 46.7077 47.1717 47.8267 48.6141 48.7793 49.0992 49.5797 52.5237 56.5624 59.8506 61.0423 61.5978 62.1028 63.4486 64.9616 65.2091 66.4280 67.8450 68.2472 68.4817 68.9573 69.7536 72.5439 73.9653 75.0361 77.2587 78.7061 84.3611 85.3488 85.5657 266.8410 683.5756 684.0373 687.1351 689.7638 692.9816 693.8658 886.5555 887.2975 895.4098 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 0.756231 -0.360958 -0.404808 -0.373276 -0.760274 0.524282 0.543402 0.462052 0.472987 0.485853 -0.865490 0.473718 -0.875765 0.516060 0.500547 0.513349 -0.830595 0.471433 -0.829761 0.464995 -0.840538 0.469436 0.487120 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 4.2438 9.3610 9.4048 9.3733 8.7603 0.4757 0.4566 0.5379 0.5270 0.5141 8.8655 0.5263 8.8758 0.4839 0.4995 0.4867 8.8306 0.5286 8.8298 0.5350 8.8405 0.5306 0.5129 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 0.7562 -0.3610 -0.4048 -0.3733 -0.7603 0.5243 0.5434 0.4621 0.4730 0.4859 -0.8655 0.4737 -0.8758 0.5161 0.5005 0.5133 -0.8306 0.4714 -0.8298 0.4650 -0.8405 0.4694 0.4871 3.5699 1.0549 1.0075 1.0417 1.8811 0.7471 0.7064 0.7701 0.7606 0.7711 1.7161 0.7614 1.7217 0.7603 0.7738 0.7590 1.7374 0.7621 1.7312 0.7751 1.7424 0.7644 0.7480 3.5699 1.0549 1.0075 1.0417 1.8811 0.7471 0.7064 0.7701 0.7606 0.7711 1.7161 0.7614 1.7217 0.7603 0.7738 0.7590 1.7374 0.7621 1.7312 0.7751 1.7424 0.7644 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0020 0.8227 0.9396 0.7310 0.1395 0.3733 0.7349 0.6009 0.3259 0.7685 0.7586 0.7014 0.7571 0.5775 0.5492 0.5118 0.2064 0.1917 0.2450 0.7599 0.7531 0.7624 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 -0.007448012 -781.985121460065 -3.82120 2.55523 -1.26597 0.66419 -0.20148 0.46271 1.47334 -1.46953 0.00381 1.34789 3.42606