Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.091,1.7243,-1.7755;.0421,1.1171,-3.0342;.9563,2.6632,-1.6193;-1.3201,2.4166,-1.7545;-.0014,.7681,-.6918;-2.9454,-3.2848,-2.4538;-2.8469,-.1272,.5942;.9563,-2.1926,-2.5091;.1716,-1.6366,-2.5493;-1.5329,-1.1625,2.9196;-1.1522,-1.8794,2.3089;1.5134,-1.769,-1.832;-2.1506,-.5409,2.3311;-2.6478,-3.3006,-1.5389;-1.7765,-3.7602,-1.5672;-3.0153,.2289,1.4963;-2.7175,1.1688,1.4601;2.9185,3.1378,1.6125;3.2538,2.7013,.8039;2.8146,4.0613,1.362;.4552,2.0221,1.7552;.3579,1.5281,.916;1.3258,2.4831,1.6951;-.3424,-2.8817,1.4053;.5769,-2.5989,1.6181;-.4729,-2.6037,.4916;3.5816,1.8367,-.737;4.3036,2.1811,-1.2726;2.7739,2.1323,-1.1803;-2.1694,2.8263,1.3109;-2.1434,2.9077,.3509;-1.2318,2.7053,1.5551;-.2041,-4.4771,-1.6266;.2878,-3.6765,-1.9199;.0272,-4.5775,-.6974;.5758,.0546,3.5468;.5609,.8299,2.9293;1.2246,-.5556,3.1448;2.057,-1.7706,2.0181;2.2334,-1.3629,1.1365;2.8246,-2.3144,2.2222;2.2402,-.7228,-.4455;2.9445,-.0761,-.6083;1.4184,-.1797,-.4899;-2.3168,-.7288,-.9465;-2.412,-1.694,-1.1593;-.761,.1515,-.7057;-2.7826,-.2585,-1.6464;-.6978,-.6204,3.2257; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2109.1269584825 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.921e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.103 sec Total time needed 0.133 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.091,1.7243,-1.7755;.0421,1.1171,-3.0342;.9563,2.6632,-1.6193;-1.3201,2.4166,-1.7545;-.0014,.7681,-.6918;-2.9454,-3.2848,-2.4538;-2.8469,-.1272,.5942;.9563,-2.1926,-2.5091;.1716,-1.6366,-2.5493;-1.5329,-1.1625,2.9196;-1.1522,-1.8794,2.3089;1.5134,-1.769,-1.832;-2.1506,-.5409,2.3311;-2.6478,-3.3006,-1.5389;-1.7765,-3.7602,-1.5672;-3.0153,.2289,1.4963;-2.7175,1.1688,1.4601;2.9185,3.1378,1.6125;3.2538,2.7013,.8039;2.8146,4.0613,1.362;.4552,2.0221,1.7552;.3579,1.5281,.916;1.3258,2.4831,1.6951;-.3424,-2.8817,1.4053;.5769,-2.5989,1.6181;-.4729,-2.6037,.4916;3.5816,1.8367,-.737;4.3036,2.1811,-1.2726;2.7739,2.1323,-1.1803;-2.1694,2.8263,1.3109;-2.1434,2.9077,.3509;-1.2318,2.7053,1.5551;-.2041,-4.4771,-1.6266;.2878,-3.6765,-1.9199;.0272,-4.5775,-.6974;.5758,.0546,3.5468;.5609,.8299,2.9293;1.2246,-.5556,3.1448;2.057,-1.7706,2.0181;2.2334,-1.3629,1.1365;2.8246,-2.3144,2.2222;2.2402,-.7228,-.4455;2.9445,-.0761,-.6083;1.4184,-.1797,-.4899;-2.3168,-.7288,-.9465;-2.412,-1.694,-1.1593;-.761,.1515,-.7057;-2.7826,-.2585,-1.6464;-.6978,-.6204,3.2257; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3454 GEPOL Volume 2059.3733 GEPOL Surface-area 1521.2503 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2765895] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.9s -1468.35700469 2109.12695848 -3577.48396317 -6235.93029393 2658.44633075 -0.13162852 -2927.46999501 1459.11299032 2.00633537 91.000049507131 91.000049507131 182.000099014262 -94.321593275879 -8.221516321480 -102.543109597359 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 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46.9714 47.0582 47.4579 47.6862 47.8743 47.9242 47.9502 48.0419 48.0980 48.1443 48.1771 48.2084 48.2493 48.2931 48.3527 48.3752 48.3948 48.4253 48.4761 48.5079 48.5500 48.5569 48.6167 48.6624 48.6829 48.7198 48.7651 48.8093 48.8869 49.0142 49.0973 49.1164 49.2413 49.4008 49.4573 49.5212 49.5394 49.6430 49.9390 50.0773 50.1489 50.9488 51.0112 51.3896 51.8890 52.0757 52.2382 52.5985 52.8570 53.2137 53.3878 53.5318 53.7429 54.0792 54.3925 54.6734 54.9060 55.0981 55.5773 56.4731 57.2086 57.3108 63.4511 66.4382 67.0004 67.1528 67.5831 67.6205 67.9763 68.5581 68.6872 68.8816 69.0658 69.2051 69.9180 69.9628 70.2558 71.1425 71.5152 72.1118 73.2357 73.2571 73.5581 73.5926 74.0028 74.1600 74.4838 74.7076 74.8638 74.9503 75.4639 75.6988 75.9008 76.6667 77.2298 78.4974 79.3052 84.9930 87.8482 89.1720 89.3274 270.9137 687.4827 688.1931 689.2004 690.4333 691.2030 691.8314 693.8165 694.3015 694.6085 695.6109 695.9793 696.6609 697.3132 698.0321 698.7931 890.7167 891.1672 899.1076 -0.0000000 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688227 -0.412904 -0.420468 -0.418746 -0.805770 0.461600 0.474275 -0.903388 0.457791 -0.914496 0.495688 0.461298 0.505681 -0.915145 0.462784 -0.943809 0.464349 -0.905361 0.462512 0.462264 -0.938841 0.478936 0.466221 -0.901951 0.471353 0.465497 -0.880721 0.476604 0.476174 -0.909170 0.458238 0.461028 -0.913993 0.463081 0.454716 -0.937709 0.472342 0.464029 -0.897449 0.478956 0.473142 -0.920115 0.462905 0.484754 -0.905377 0.482482 0.488737 0.472800 0.496950 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3118 9.4129 9.4205 9.4187 8.8058 0.5384 0.5257 8.9034 0.5422 8.9145 0.5043 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0.9458 0.8641 0.9062 0.8705 0.1198 0.1424 0.6481 0.7715 0.6532 0.1408 0.7609 0.6906 0.1522 0.5717 0.5006 0.5231 0.2103 0.1181 0.2665 0.6481 0.1773 0.1654 0.6476 0.1653 0.6754 0.7719 0.1669 0.1326 0.6542 0.6420 0.1246 0.1648 0.6510 0.7508 0.1500 0.7582 0.6940 0.7500 0.6851 0.6574 0.7674 0.6364 0.6866 0.2570 0.1160 0.6339 0.7593 0.1534 0.7123 0.6307 0.6133 0.1133 0.7554 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024065404 -1468.210017244024 4.15248 -1.21057 2.94191 -18.89597 17.63391 -1.26205 17.54416 -18.18553 -0.64137 3.26481 8.29848 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.092,1.7228,-1.7757;.0369,1.1143,-3.0343;.9564,2.6611,-1.6229;-1.3214,2.4159,-1.7519;-.0017,.7676,-.6919;-2.9448,-3.2851,-2.4529;-2.8478,-.1253,.5955;.9585,-2.1918,-2.5121;.1754,-1.6332,-2.5526;-1.5343,-1.162,2.9205;-1.1539,-1.8774,2.3078;1.5158,-1.768,-1.8352;-2.1525,-.5392,2.3336;-2.6459,-3.3012,-1.5381;-1.7739,-3.7593,-1.568;-3.0157,.2312,1.4975;-2.7167,1.1708,1.4613;2.917,3.1392,1.6123;3.2532,2.7006,.8053;2.8128,4.0615,1.3585;.4552,2.0214,1.7549;.3587,1.5275,.9156;1.3252,2.4835,1.6951;-.3436,-2.8801,1.4054;.5757,-2.5975,1.6192;-.473,-2.6014,.4915;3.581,1.8356,-.7355;4.3039,2.1784,-1.2712;2.7741,2.1299,-1.1815;-2.1681,2.8279,1.3124;-2.1424,2.9094,.3524;-1.2305,2.705,1.556;-.2024,-4.4758,-1.627;.2884,-3.6757,-1.9231;.0324,-4.5744,-.6989;.5753,.0541,3.5471;.5611,.8297,2.9299;1.224,-.5561,3.1446;2.0563,-1.7703,2.0177;2.2325,-1.3643,1.1354;2.8225,-2.3158,2.2217;2.2389,-.7248,-.446;2.9432,-.0776,-.6075;1.4172,-.1816,-.4902;-2.3175,-.7306,-.9436;-2.4128,-1.6955,-1.1581;-.7612,.1502,-.7042;-2.7766,-.2595,-1.6471;-.6989,-.6207,3.2273; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2109.1995543572 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.920e-02 Time for diagonalization 0.029 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 0.098 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.092,1.7228,-1.7757;.0369,1.1143,-3.0343;.9564,2.6611,-1.6229;-1.3214,2.4159,-1.7519;-.0017,.7676,-.6919;-2.9448,-3.2851,-2.4529;-2.8478,-.1253,.5955;.9585,-2.1918,-2.5121;.1754,-1.6332,-2.5526;-1.5343,-1.162,2.9205;-1.1539,-1.8774,2.3078;1.5158,-1.768,-1.8352;-2.1525,-.5392,2.3336;-2.6459,-3.3012,-1.5381;-1.7739,-3.7593,-1.568;-3.0157,.2312,1.4975;-2.7167,1.1708,1.4613;2.917,3.1392,1.6123;3.2532,2.7006,.8053;2.8128,4.0615,1.3585;.4552,2.0214,1.7549;.3587,1.5275,.9156;1.3252,2.4835,1.6951;-.3436,-2.8801,1.4054;.5757,-2.5975,1.6192;-.473,-2.6014,.4915;3.581,1.8356,-.7355;4.3039,2.1784,-1.2712;2.7741,2.1299,-1.1815;-2.1681,2.8279,1.3124;-2.1424,2.9094,.3524;-1.2305,2.705,1.556;-.2024,-4.4758,-1.627;.2884,-3.6757,-1.9231;.0324,-4.5744,-.6989;.5753,.0541,3.5471;.5611,.8297,2.9299;1.224,-.5561,3.1446;2.0563,-1.7703,2.0177;2.2325,-1.3643,1.1354;2.8225,-2.3158,2.2217;2.2389,-.7248,-.446;2.9432,-.0776,-.6075;1.4172,-.1816,-.4902;-2.3175,-.7306,-.9436;-2.4128,-1.6955,-1.1581;-.7612,.1502,-.7042;-2.7766,-.2595,-1.6471;-.6989,-.6207,3.2273; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3451 GEPOL Volume 2059.2516 GEPOL Surface-area 1520.9341 Calculating surface distance matrix [fuente.ccc.uam.es:2766952] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1468.35696332 2109.19955436 -3577.55651768 -6236.06615441 2658.50963673 -0.13156889 -2927.46818067 1459.11121734 2.00633656 91.000051207516 91.000051207516 182.000102415031 -94.321616296144 -8.221539361394 -102.543155657538 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688485 -0.412980 -0.420463 -0.419142 -0.805473 0.461617 0.474284 -0.903379 0.457732 -0.914502 0.495687 0.461248 0.505679 -0.915153 0.462862 -0.943836 0.464337 -0.905362 0.462513 0.462282 -0.938788 0.478942 0.466240 -0.901952 0.471326 0.465513 -0.880643 0.476573 0.476162 -0.909256 0.458171 0.461031 -0.913972 0.463079 0.454755 -0.937718 0.472330 0.464045 -0.897470 0.479001 0.473130 -0.920026 0.462923 0.484769 -0.905481 0.482460 0.488719 0.472744 0.496957 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3115 9.4130 9.4205 9.4191 8.8055 0.5384 0.5257 8.9034 0.5423 8.9145 0.5043 0.5388 0.4943 8.9152 0.5371 8.9438 0.5357 8.9054 0.5375 0.5377 8.9388 0.5211 0.5338 8.9020 0.5287 0.5345 8.8806 0.5234 0.5238 8.9093 0.5418 0.5390 8.9140 0.5369 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0.1653 0.6754 0.7719 0.1669 0.1326 0.6543 0.6420 0.1248 0.1647 0.6509 0.7508 0.1501 0.7582 0.6941 0.7500 0.6849 0.6575 0.7674 0.6365 0.6866 0.2569 0.1160 0.6338 0.7593 0.1535 0.7123 0.6307 0.6131 0.1133 0.7554 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024067117 -1468.209951805361 4.17805 -1.22016 2.95788 -18.87957 17.61756 -1.26201 17.53966 -18.18963 -0.64997 3.28088 8.33934 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.0943,1.7193,-1.7765;.0335,1.1102,-3.0353;.9538,2.6582,-1.6251;-1.3252,2.4125,-1.7525;-.0038,.766,-.6925;-2.9396,-3.2856,-2.4524;-2.848,-.1208,.5978;.9658,-2.1882,-2.5218;.1828,-1.6285,-2.5597;-1.5375,-1.1584,2.9235;-1.1574,-1.8761,2.3128;1.5208,-1.7649,-1.8425;-2.1522,-.5349,2.334;-2.6413,-3.302,-1.5371;-1.7683,-3.7588,-1.5665;-3.0166,.2359,1.4995;-2.7183,1.1757,1.4641;2.915,3.1388,1.61;3.2502,2.7027,.8016;2.8104,4.0612,1.358;.4551,2.0195,1.7547;.3577,1.5253,.9156;1.3247,2.4821,1.6932;-.3476,-2.8755,1.4065;.5724,-2.5937,1.619;-.4777,-2.5959,.4925;3.5802,1.8289,-.7343;4.3034,2.1722,-1.2695;2.7739,2.1258,-1.1802;-2.1641,2.831,1.3161;-2.1389,2.913,.3561;-1.2264,2.7067,1.559;-.196,-4.4707,-1.6316;.2934,-3.6693,-1.9253;.0387,-4.5702,-.7041;.5751,.0531,3.5487;.5611,.8285,2.9312;1.2225,-.5578,3.145;2.0534,-1.7712,2.0171;2.2292,-1.3641,1.135;2.8191,-2.3177,2.2201;2.2354,-.7295,-.4465;2.9403,-.0828,-.608;1.4145,-.1855,-.491;-2.3163,-.7342,-.9389;-2.4121,-1.6995,-1.1535;-.7612,.1455,-.7046;-2.7745,-.264,-1.6429;-.7009,-.6191,3.2305; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2109.4276490707 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.920e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.0943,1.7193,-1.7765;.0335,1.1102,-3.0353;.9538,2.6582,-1.6251;-1.3252,2.4125,-1.7525;-.0038,.766,-.6925;-2.9396,-3.2856,-2.4524;-2.848,-.1208,.5978;.9658,-2.1882,-2.5218;.1828,-1.6285,-2.5597;-1.5375,-1.1584,2.9235;-1.1574,-1.8761,2.3128;1.5208,-1.7649,-1.8425;-2.1522,-.5349,2.334;-2.6413,-3.302,-1.5371;-1.7683,-3.7588,-1.5665;-3.0166,.2359,1.4995;-2.7183,1.1757,1.4641;2.915,3.1388,1.61;3.2502,2.7027,.8016;2.8104,4.0612,1.358;.4551,2.0195,1.7547;.3577,1.5253,.9156;1.3247,2.4821,1.6932;-.3476,-2.8755,1.4065;.5724,-2.5937,1.619;-.4777,-2.5959,.4925;3.5802,1.8289,-.7343;4.3034,2.1722,-1.2695;2.7739,2.1258,-1.1802;-2.1641,2.831,1.3161;-2.1389,2.913,.3561;-1.2264,2.7067,1.559;-.196,-4.4707,-1.6316;.2934,-3.6693,-1.9253;.0387,-4.5702,-.7041;.5751,.0531,3.5487;.5611,.8285,2.9312;1.2225,-.5578,3.145;2.0534,-1.7712,2.0171;2.2292,-1.3641,1.135;2.8191,-2.3177,2.2201;2.2354,-.7295,-.4465;2.9403,-.0828,-.608;1.4145,-.1855,-.491;-2.3163,-.7342,-.9389;-2.4121,-1.6995,-1.1535;-.7612,.1455,-.7046;-2.7745,-.264,-1.6429;-.7009,-.6191,3.2305; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3455 GEPOL Volume 2059.1681 GEPOL Surface-area 1520.9266 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35696380 2109.42764907 -3577.78461287 -6236.51250713 2658.72789425 -0.13175664 -2927.46732112 1459.11035732 2.00633715 91.000041874725 91.000041874725 182.000083749450 -94.321601564468 -8.221604410008 -102.543205974476 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688783 -0.413191 -0.420463 -0.420144 -0.804987 0.461691 0.474284 -0.903500 0.457622 -0.914432 0.495655 0.461195 0.505619 -0.915101 0.462982 -0.943788 0.464328 -0.905248 0.462545 0.462249 -0.938719 0.478940 0.466295 -0.902145 0.471337 0.465575 -0.880467 0.476576 0.476143 -0.909383 0.458110 0.461046 -0.913869 0.463044 0.454801 -0.937695 0.472330 0.464076 -0.897517 0.479114 0.473145 -0.919814 0.462977 0.484802 -0.905710 0.482508 0.488805 0.472664 0.496933 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3112 9.4132 9.4205 9.4201 8.8050 0.5383 0.5257 8.9035 0.5424 8.9144 0.5043 0.5388 0.4944 8.9151 0.5370 8.9438 0.5357 8.9052 0.5375 0.5378 8.9387 0.5211 0.5337 8.9021 0.5287 0.5344 8.8805 0.5234 0.5239 8.9094 0.5419 0.5390 8.9139 0.5370 0.5452 8.9377 0.5277 0.5359 8.8975 0.5209 0.5269 8.9198 0.5370 0.5152 8.9057 0.5175 0.5112 0.5273 0.5031 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6888 -0.4132 -0.4205 -0.4201 -0.8050 0.4617 0.4743 -0.9035 0.4576 -0.9144 0.4957 0.4612 0.5056 -0.9151 0.4630 -0.9438 0.4643 -0.9052 0.4625 0.4622 -0.9387 0.4789 0.4663 -0.9021 0.4713 0.4656 -0.8805 0.4766 0.4761 -0.9094 0.4581 0.4610 -0.9139 0.4630 0.4548 -0.9377 0.4723 0.4641 -0.8975 0.4791 0.4731 -0.9198 0.4630 0.4848 -0.9057 0.4825 0.4888 0.4727 0.4969 3.6805 0.9855 0.9835 0.9776 1.8511 0.7711 0.7983 1.6430 0.7847 1.6611 0.7831 0.8091 0.7682 1.6335 0.8139 1.6217 0.8140 1.6435 0.8086 0.7708 1.6558 0.7887 0.8119 1.6663 0.8030 0.7780 1.7032 0.7589 0.7834 1.6417 0.7905 0.8091 1.6334 0.8106 0.7849 1.6323 0.8027 0.8053 1.6964 0.7918 0.7619 1.6752 0.7997 0.7837 1.6867 0.7948 0.7741 0.7616 0.7805 3.6805 0.9855 0.9835 0.9776 1.8511 0.7711 0.7983 1.6430 0.7847 1.6611 0.7831 0.8091 0.7682 1.6335 0.8139 1.6217 0.8140 1.6435 0.8086 0.7708 1.6558 0.7887 0.8119 1.6663 0.8030 0.7780 1.7032 0.7589 0.7834 1.6417 0.7905 0.8091 1.6334 0.8106 0.7849 1.6323 0.8027 0.8053 1.6964 0.7918 0.7619 1.6752 0.7997 0.7837 1.6867 0.7948 0.7741 0.7616 0.7805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 0.8645 0.9042 0.8721 0.1197 0.1424 0.6476 0.7714 0.6535 0.1405 0.7612 0.6905 0.1522 0.5716 0.5007 0.5232 0.2104 0.1186 0.2664 0.6477 0.1780 0.1656 0.6475 0.1654 0.6754 0.7719 0.1670 0.1326 0.6543 0.6418 0.1252 0.1645 0.6506 0.7509 0.1504 0.7583 0.6944 0.7501 0.6846 0.6576 0.7675 0.6367 0.6865 0.2569 0.1160 0.6334 0.7592 0.1537 0.7122 0.6307 0.6126 0.1137 0.7555 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024072877 -1468.209934918052 4.20744 -1.24036 2.96708 -18.84457 17.58601 -1.25856 17.55412 -18.19386 -0.63974 3.28585 8.35197 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.0982,1.7144,-1.7773;.0287,1.1065,-3.037;.95,2.6531,-1.6263;-1.3294,2.4095,-1.7533;-.0073,.7622,-.6936;-2.9342,-3.2863,-2.4495;-2.8477,-.1174,.6038;.9761,-2.1832,-2.5353;.1936,-1.6225,-2.5724;-1.5415,-1.1546,2.9282;-1.1626,-1.8684,2.3118;1.5285,-1.7598,-1.8534;-2.1613,-.5305,2.3448;-2.6338,-3.303,-1.535;-1.7598,-3.7581,-1.5671;-3.0175,.2435,1.5036;-2.7144,1.1819,1.4669;2.911,3.1405,1.6072;3.2477,2.6998,.8019;2.8065,4.0614,1.3495;.4545,2.0164,1.7542;.3571,1.5225,.9149;1.3236,2.48,1.6926;-.354,-2.8701,1.4085;.5662,-2.5884,1.6212;-.4823,-2.5924,.4937;3.5789,1.821,-.7316;4.3015,2.1635,-1.2682;2.7727,2.116,-1.1791;-2.1584,2.8361,1.3211;-2.1337,2.9177,.361;-1.2204,2.7099,1.5632;-.1865,-4.4628,-1.636;.3042,-3.6646,-1.9361;.0507,-4.5568,-.7085;.5743,.0518,3.5511;.5605,.8266,2.933;1.2204,-.56,3.1466;2.0489,-1.7719,2.016;2.2246,-1.3681,1.1321;2.8133,-2.3196,2.2201;2.2316,-.7357,-.4484;2.9359,-.088,-.6083;1.4103,-.1923,-.4926;-2.3146,-.7388,-.9318;-2.4081,-1.7045,-1.1483;-.7634,.1399,-.7049;-2.7743,-.2693,-1.6352;-.7043,-.6142,3.2315; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2109.7688669768 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.051 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.0982,1.7144,-1.7773;.0287,1.1065,-3.037;.95,2.6531,-1.6263;-1.3294,2.4095,-1.7533;-.0073,.7622,-.6936;-2.9342,-3.2863,-2.4495;-2.8477,-.1174,.6038;.9761,-2.1832,-2.5353;.1936,-1.6225,-2.5724;-1.5415,-1.1546,2.9282;-1.1626,-1.8684,2.3118;1.5285,-1.7598,-1.8534;-2.1613,-.5305,2.3448;-2.6338,-3.303,-1.535;-1.7598,-3.7581,-1.5671;-3.0175,.2435,1.5036;-2.7144,1.1819,1.4669;2.911,3.1405,1.6072;3.2477,2.6998,.8019;2.8065,4.0614,1.3495;.4545,2.0164,1.7542;.3571,1.5225,.9149;1.3236,2.48,1.6926;-.354,-2.8701,1.4085;.5662,-2.5884,1.6212;-.4823,-2.5924,.4937;3.5789,1.821,-.7316;4.3015,2.1635,-1.2682;2.7727,2.116,-1.1791;-2.1584,2.8361,1.3211;-2.1337,2.9177,.361;-1.2204,2.7099,1.5632;-.1865,-4.4628,-1.636;.3042,-3.6646,-1.9361;.0507,-4.5568,-.7085;.5743,.0518,3.5511;.5605,.8266,2.933;1.2204,-.56,3.1466;2.0489,-1.7719,2.016;2.2246,-1.3681,1.1321;2.8133,-2.3196,2.2201;2.2316,-.7357,-.4484;2.9359,-.088,-.6083;1.4103,-.1923,-.4926;-2.3146,-.7388,-.9318;-2.4081,-1.7045,-1.1483;-.7634,.1399,-.7049;-2.7743,-.2693,-1.6352;-.7043,-.6142,3.2315; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3452 GEPOL Volume 2059.0076 GEPOL Surface-area 1520.3937 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35709051 2109.76886698 -3578.12595749 -6237.18366627 2659.05770878 -0.13184387 -2927.46688346 1459.10979294 2.00633763 91.000044064768 91.000044064768 182.000088129536 -94.321338662849 -8.221712425491 -102.543051088340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688713 -0.413530 -0.420417 -0.421446 -0.804576 0.461747 0.474086 -0.903682 0.457381 -0.914400 0.495643 0.461195 0.505647 -0.915224 0.463316 -0.943773 0.464326 -0.905100 0.462511 0.462349 -0.938582 0.478899 0.466460 -0.902479 0.471443 0.465709 -0.880095 0.476660 0.476009 -0.909615 0.457919 0.461231 -0.913671 0.462849 0.454991 -0.937585 0.472381 0.464139 -0.897667 0.479387 0.473181 -0.919571 0.463151 0.484829 -0.906045 0.482774 0.489103 0.472540 0.496886 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3113 9.4135 9.4204 9.4214 8.8046 0.5383 0.5259 8.9037 0.5426 8.9144 0.5044 0.5388 0.4944 8.9152 0.5367 8.9438 0.5357 8.9051 0.5375 0.5377 8.9386 0.5211 0.5335 8.9025 0.5286 0.5343 8.8801 0.5233 0.5240 8.9096 0.5421 0.5388 8.9137 0.5372 0.5450 8.9376 0.5276 0.5359 8.8977 0.5206 0.5268 8.9196 0.5368 0.5152 8.9060 0.5172 0.5109 0.5275 0.5031 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6887 -0.4135 -0.4204 -0.4214 -0.8046 0.4617 0.4741 -0.9037 0.4574 -0.9144 0.4956 0.4612 0.5056 -0.9152 0.4633 -0.9438 0.4643 -0.9051 0.4625 0.4623 -0.9386 0.4789 0.4665 -0.9025 0.4714 0.4657 -0.8801 0.4767 0.4760 -0.9096 0.4579 0.4612 -0.9137 0.4628 0.4550 -0.9376 0.4724 0.4641 -0.8977 0.4794 0.4732 -0.9196 0.4632 0.4848 -0.9060 0.4828 0.4891 0.4725 0.4969 3.6805 0.9851 0.9835 0.9758 1.8515 0.7711 0.7985 1.6428 0.7848 1.6612 0.7830 0.8091 0.7683 1.6336 0.8136 1.6216 0.8140 1.6438 0.8085 0.7707 1.6562 0.7887 0.8117 1.6658 0.8030 0.7778 1.7038 0.7589 0.7834 1.6415 0.7906 0.8089 1.6337 0.8109 0.7847 1.6324 0.8025 0.8052 1.6964 0.7915 0.7619 1.6759 0.7995 0.7837 1.6865 0.7944 0.7739 0.7616 0.7805 3.6805 0.9851 0.9835 0.9758 1.8515 0.7711 0.7985 1.6428 0.7848 1.6612 0.7830 0.8091 0.7683 1.6336 0.8136 1.6216 0.8140 1.6438 0.8085 0.7707 1.6562 0.7887 0.8117 1.6658 0.8030 0.7778 1.7038 0.7589 0.7834 1.6415 0.7906 0.8089 1.6337 0.8109 0.7847 1.6324 0.8025 0.8052 1.6964 0.7915 0.7619 1.6759 0.7995 0.7837 1.6865 0.7944 0.7739 0.7616 0.7805 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9441 0.8651 0.9026 0.8741 0.1194 0.1423 0.6463 0.7713 0.6540 0.1401 0.7615 0.6900 0.1523 0.5713 0.5012 0.5232 0.2106 0.1192 0.2661 0.6470 0.1787 0.1659 0.6472 0.1657 0.6756 0.7719 0.1673 0.1324 0.6547 0.6414 0.1260 0.1642 0.6500 0.7508 0.1508 0.7582 0.6950 0.7504 0.6838 0.6578 0.7674 0.6369 0.6865 0.2569 0.1160 0.6329 0.7592 0.1539 0.7118 0.6307 0.6116 0.1149 0.7555 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024080179 -1468.210002267495 4.24724 -1.26589 2.98135 -18.81160 17.54177 -1.26983 17.55822 -18.19552 -0.63730 3.30258 8.39450 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1029,1.7089,-1.7779;.0201,1.1017,-3.0386;.9464,2.6463,-1.6292;-1.3334,2.4068,-1.7521;-.011,.7569,-.6949;-2.9285,-3.2867,-2.4455;-2.8499,-.1116,.6108;.988,-2.1771,-2.5515;.2067,-1.615,-2.5886;-1.5468,-1.1499,2.9332;-1.1688,-1.8644,2.317;1.5408,-1.7535,-1.8696;-2.1612,-.5228,2.3479;-2.6246,-3.305,-1.5323;-1.7482,-3.7555,-1.5695;-3.019,.2527,1.5091;-2.7131,1.1901,1.4705;2.9067,3.1422,1.6041;3.2456,2.6954,.8029;2.8014,4.0614,1.3391;.4539,2.013,1.7533;.3565,1.5189,.9142;1.3224,2.4779,1.6914;-.3624,-2.8654,1.4126;.5583,-2.5837,1.6241;-.4917,-2.5885,.498;3.5762,1.8124,-.729;4.2997,2.1518,-1.2661;2.7713,2.1055,-1.1795;-2.1523,2.8426,1.326;-2.1288,2.9239,.3659;-1.2142,2.7108,1.5664;-.1743,-4.453,-1.6401;.3154,-3.6568,-1.9476;.067,-4.5417,-.7126;.5728,.0512,3.5536;.5591,.825,2.9345;1.2174,-.5618,3.1484;2.043,-1.7724,2.0146;2.2192,-1.3727,1.1286;2.8054,-2.3229,2.2197;2.2281,-.7426,-.4518;2.932,-.0935,-.6079;1.4064,-.1994,-.4949;-2.3148,-.7435,-.9227;-2.4045,-1.7096,-1.1413;-.7673,.1348,-.704;-2.7709,-.2743,-1.6293;-.7076,-.614,3.2392; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2110.1005641967 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.917e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.065 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1029,1.7089,-1.7779;.0201,1.1017,-3.0386;.9464,2.6463,-1.6292;-1.3334,2.4068,-1.7521;-.011,.7569,-.6949;-2.9285,-3.2867,-2.4455;-2.8499,-.1116,.6108;.988,-2.1771,-2.5515;.2067,-1.615,-2.5886;-1.5468,-1.1499,2.9332;-1.1688,-1.8644,2.317;1.5408,-1.7535,-1.8696;-2.1612,-.5228,2.3479;-2.6246,-3.305,-1.5323;-1.7482,-3.7555,-1.5695;-3.019,.2527,1.5091;-2.7131,1.1901,1.4705;2.9067,3.1422,1.6041;3.2456,2.6954,.8029;2.8014,4.0614,1.3391;.4539,2.013,1.7533;.3565,1.5189,.9142;1.3224,2.4779,1.6914;-.3624,-2.8654,1.4126;.5583,-2.5837,1.6241;-.4917,-2.5885,.498;3.5762,1.8124,-.729;4.2997,2.1518,-1.2661;2.7713,2.1055,-1.1795;-2.1523,2.8426,1.326;-2.1288,2.9239,.3659;-1.2142,2.7108,1.5664;-.1743,-4.453,-1.6401;.3154,-3.6568,-1.9476;.067,-4.5417,-.7126;.5728,.0512,3.5536;.5591,.825,2.9345;1.2174,-.5618,3.1484;2.043,-1.7724,2.0146;2.2192,-1.3727,1.1286;2.8054,-2.3229,2.2197;2.2281,-.7426,-.4518;2.932,-.0935,-.6079;1.4064,-.1994,-.4949;-2.3148,-.7435,-.9227;-2.4045,-1.7096,-1.1413;-.7673,.1348,-.704;-2.7709,-.2743,-1.6293;-.7076,-.614,3.2392; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3454 GEPOL Volume 2058.6256 GEPOL Surface-area 1519.7911 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.35717604 2110.10056420 -3578.45774024 -6237.83717759 2659.37943735 -0.13186857 -2927.46468817 1459.10751213 2.00633926 91.000030722550 91.000030722550 182.000061445100 -94.321096915637 -8.221823375227 -102.542920290864 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688446 -0.413777 -0.420310 -0.422033 -0.804562 0.461749 0.474004 -0.903923 0.457282 -0.914311 0.495630 0.461246 0.505499 -0.915348 0.463562 -0.943517 0.464289 -0.904963 0.462608 0.462429 -0.938446 0.478900 0.466644 -0.902773 0.471528 0.465865 -0.879799 0.476732 0.475952 -0.909929 0.457752 0.461373 -0.913589 0.462803 0.455129 -0.937549 0.472397 0.464203 -0.897756 0.479530 0.473221 -0.919386 0.463233 0.484777 -0.906387 0.482945 0.489223 0.472493 0.496911 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3116 9.4138 9.4203 9.4220 8.8046 0.5383 0.5260 8.9039 0.5427 8.9143 0.5044 0.5388 0.4945 8.9153 0.5364 8.9435 0.5357 8.9050 0.5374 0.5376 8.9384 0.5211 0.5334 8.9028 0.5285 0.5341 8.8798 0.5233 0.5240 8.9099 0.5422 0.5386 8.9136 0.5372 0.5449 8.9375 0.5276 0.5358 8.8978 0.5205 0.5268 8.9194 0.5368 0.5152 8.9064 0.5171 0.5108 0.5275 0.5031 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6884 -0.4138 -0.4203 -0.4220 -0.8046 0.4617 0.4740 -0.9039 0.4573 -0.9143 0.4956 0.4612 0.5055 -0.9153 0.4636 -0.9435 0.4643 -0.9050 0.4626 0.4624 -0.9384 0.4789 0.4666 -0.9028 0.4715 0.4659 -0.8798 0.4767 0.4760 -0.9099 0.4578 0.4614 -0.9136 0.4628 0.4551 -0.9375 0.4724 0.4642 -0.8978 0.4795 0.4732 -0.9194 0.4632 0.4848 -0.9064 0.4829 0.4892 0.4725 0.4969 3.6809 0.9848 0.9835 0.9750 1.8515 0.7711 0.7986 1.6426 0.7849 1.6614 0.7830 0.8091 0.7685 1.6336 0.8133 1.6218 0.8141 1.6441 0.8084 0.7707 1.6566 0.7887 0.8116 1.6655 0.8029 0.7776 1.7043 0.7588 0.7834 1.6412 0.7907 0.8089 1.6339 0.8110 0.7846 1.6326 0.8025 0.8051 1.6964 0.7913 0.7618 1.6765 0.7995 0.7838 1.6861 0.7942 0.7740 0.7617 0.7805 3.6809 0.9848 0.9835 0.9750 1.8515 0.7711 0.7986 1.6426 0.7849 1.6614 0.7830 0.8091 0.7685 1.6336 0.8133 1.6218 0.8141 1.6441 0.8084 0.7707 1.6566 0.7887 0.8116 1.6655 0.8029 0.7776 1.7043 0.7588 0.7834 1.6412 0.7907 0.8089 1.6339 0.8110 0.7846 1.6326 0.8025 0.8051 1.6964 0.7913 0.7618 1.6765 0.7995 0.7838 1.6861 0.7942 0.7740 0.7617 0.7805 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9434 0.8657 0.9019 0.8753 0.1192 0.1423 0.6452 0.7713 0.6545 0.1396 0.7616 0.6895 0.1525 0.5711 0.5013 0.5234 0.2108 0.1198 0.2662 0.6464 0.1793 0.1663 0.6470 0.1660 0.6756 0.7718 0.1676 0.1322 0.6549 0.6409 0.1269 0.1638 0.6496 0.7507 0.1512 0.7581 0.6954 0.7506 0.6829 0.6577 0.7673 0.6372 0.6864 0.2567 0.1160 0.6325 0.7591 0.1541 0.7114 0.6308 0.6108 0.1161 0.7555 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024084247 -1468.210013948898 4.30632 -1.30033 3.00599 -18.77445 17.49460 -1.27985 17.55706 -18.19796 -0.64090 3.32938 8.46260 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1063,1.7051,-1.7782;.0124,1.0973,-3.0391;.9444,2.6412,-1.6324;-1.3355,2.4039,-1.7495;-.0131,.7522,-.6956;-2.922,-3.2874,-2.443;-2.8508,-.1073,.6161;.9984,-2.1711,-2.5659;.2169,-1.6097,-2.6049;-1.55,-1.1464,2.9386;-1.1741,-1.8609,2.321;1.5493,-1.7509,-1.8801;-2.1648,-.5182,2.3548;-2.6172,-3.3068,-1.5303;-1.7378,-3.7518,-1.57;-3.0197,.2588,1.5134;-2.7117,1.1956,1.4737;2.9045,3.1417,1.6011;3.2436,2.6936,.8006;2.7968,4.0602,1.3344;.4537,2.0102,1.7528;.3556,1.5151,.9145;1.3216,2.4765,1.6893;-.3701,-2.8638,1.4175;.5515,-2.5836,1.6279;-.5006,-2.5872,.5033;3.5732,1.8048,-.7281;4.2988,2.1411,-1.2644;2.77,2.0998,-1.1799;-2.1479,2.8465,1.3285;-2.1265,2.9296,.3685;-1.2097,2.71,1.5663;-.163,-4.4435,-1.6436;.3232,-3.6458,-1.9532;.0809,-4.5311,-.7163;.5724,.0514,3.556;.5592,.825,2.9367;1.2146,-.5632,3.1496;2.038,-1.7736,2.0135;2.2147,-1.3741,1.1275;2.7988,-2.3267,2.2178;2.2266,-.7472,-.4552;2.9303,-.0971,-.608;1.4044,-.2045,-.4982;-2.3165,-.7455,-.9166;-2.4036,-1.7119,-1.1355;-.771,.1317,-.7028;-2.7686,-.2765,-1.6263;-.7096,-.6116,3.2429; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2110.3351909937 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.917e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.051 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1063,1.7051,-1.7782;.0124,1.0973,-3.0391;.9444,2.6412,-1.6324;-1.3355,2.4039,-1.7495;-.0131,.7522,-.6956;-2.922,-3.2874,-2.443;-2.8508,-.1073,.6161;.9984,-2.1711,-2.5659;.2169,-1.6097,-2.6049;-1.55,-1.1464,2.9386;-1.1741,-1.8609,2.321;1.5493,-1.7509,-1.8801;-2.1648,-.5182,2.3548;-2.6172,-3.3068,-1.5303;-1.7378,-3.7518,-1.57;-3.0197,.2588,1.5134;-2.7117,1.1956,1.4737;2.9045,3.1417,1.6011;3.2436,2.6936,.8006;2.7968,4.0602,1.3344;.4537,2.0102,1.7528;.3556,1.5151,.9145;1.3216,2.4765,1.6893;-.3701,-2.8638,1.4175;.5515,-2.5836,1.6279;-.5006,-2.5872,.5033;3.5732,1.8048,-.7281;4.2988,2.1411,-1.2644;2.77,2.0998,-1.1799;-2.1479,2.8465,1.3285;-2.1265,2.9296,.3685;-1.2097,2.71,1.5663;-.163,-4.4435,-1.6436;.3232,-3.6458,-1.9532;.0809,-4.5311,-.7163;.5724,.0514,3.556;.5592,.825,2.9367;1.2146,-.5632,3.1496;2.038,-1.7736,2.0135;2.2147,-1.3741,1.1275;2.7988,-2.3267,2.2178;2.2266,-.7472,-.4552;2.9303,-.0971,-.608;1.4044,-.2045,-.4982;-2.3165,-.7455,-.9166;-2.4036,-1.7119,-1.1355;-.771,.1317,-.7028;-2.7686,-.2765,-1.6263;-.7096,-.6116,3.2429; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3452 GEPOL Volume 2058.4127 GEPOL Surface-area 1519.3170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1468.35726058 2110.33519099 -3578.69245157 -6238.30430526 2659.61185369 -0.13191126 -2927.46537487 1459.10811429 2.00633890 91.000020019272 91.000020019272 182.000040038544 -94.321178954877 -8.221916840731 -102.543095795609 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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9.9229 10.1444 10.2448 10.6581 11.4890 12.9724 13.7296 13.9074 15.3054 20.3537 20.7264 21.6672 22.4634 22.5003 22.7324 22.9916 23.2707 23.3723 23.6106 23.8025 24.0367 24.2190 24.4928 24.6458 24.8365 24.9962 25.2044 25.5033 25.6405 25.8447 25.9036 26.0897 26.2951 26.4486 26.7018 26.8347 27.0457 27.1881 27.2209 27.5343 27.6018 27.7943 27.9956 28.1003 28.2481 28.6985 28.8208 29.1614 29.5124 29.8713 29.9486 30.2566 30.3666 30.5519 30.6418 30.7505 30.9862 31.0157 31.2022 31.3352 31.5197 31.8035 32.0643 32.1160 32.2266 32.5635 32.6887 32.8552 32.8919 33.1188 33.2143 33.2671 33.4955 33.7822 33.9682 34.0385 34.2109 34.6987 34.9046 35.1175 35.1834 35.5414 35.6019 36.1307 36.4015 36.6431 36.8615 37.4055 37.5252 37.6731 37.8863 38.0921 38.4142 38.7917 39.2916 39.7839 40.3220 40.9517 41.3904 42.1802 43.0466 45.5077 46.4498 46.7654 46.8135 46.9895 47.0588 47.4595 47.6827 47.8684 47.9318 47.9435 48.0343 48.0818 48.1496 48.1840 48.2086 48.2483 48.2798 48.3515 48.3722 48.3898 48.4249 48.4764 48.4949 48.5391 48.5737 48.6263 48.6552 48.6748 48.7184 48.7589 48.8083 48.8955 49.0081 49.0897 49.1238 49.2431 49.3945 49.4505 49.5182 49.5300 49.6120 49.9128 50.0516 50.1190 50.9379 50.9968 51.3831 51.9016 52.0526 52.2293 52.5782 52.8072 53.2162 53.3897 53.5256 53.7262 54.0584 54.3783 54.6076 54.9111 55.0875 55.5854 56.4405 57.2468 57.2692 63.5582 66.4493 66.9979 67.1356 67.4758 67.6881 68.0190 68.5111 68.7275 68.8640 69.0633 69.1996 69.9289 69.9931 70.2564 71.1352 71.5005 72.1214 73.2327 73.2410 73.5953 73.6499 74.0227 74.1854 74.5479 74.7599 74.9116 75.0264 75.4592 75.7227 75.8734 76.7117 77.3236 78.4912 79.2647 85.0784 87.7971 89.1473 89.3236 270.9059 687.4908 688.2007 689.1986 690.4759 691.2486 691.8693 693.8249 694.3336 694.6451 695.6749 696.0073 696.7015 697.3013 698.0879 698.8003 890.7210 891.1409 899.0782 -0.0000000 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.688115 -0.413926 -0.420202 -0.421696 -0.804880 0.461737 0.473957 -0.904103 0.457355 -0.914258 0.495646 0.461342 0.505490 -0.915479 0.463685 -0.943484 0.464275 -0.904906 0.462696 0.462485 -0.938301 0.478806 0.466790 -0.902920 0.471580 0.466032 -0.879541 0.476829 0.475974 -0.910222 0.457673 0.461471 -0.913674 0.462739 0.455207 -0.937440 0.472461 0.464225 -0.897721 0.479471 0.473257 -0.919532 0.463284 0.484666 -0.906588 0.483021 0.489181 0.472528 0.496896 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3119 9.4139 9.4202 9.4217 8.8049 0.5383 0.5260 8.9041 0.5426 8.9143 0.5044 0.5387 0.4945 8.9155 0.5363 8.9435 0.5357 8.9049 0.5373 0.5375 8.9383 0.5212 0.5332 8.9029 0.5284 0.5340 8.8795 0.5232 0.5240 8.9102 0.5423 0.5385 8.9137 0.5373 0.5448 8.9374 0.5275 0.5358 8.8977 0.5205 0.5267 8.9195 0.5367 0.5153 8.9066 0.5170 0.5108 0.5275 0.5031 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6881 -0.4139 -0.4202 -0.4217 -0.8049 0.4617 0.4740 -0.9041 0.4574 -0.9143 0.4956 0.4613 0.5055 -0.9155 0.4637 -0.9435 0.4643 -0.9049 0.4627 0.4625 -0.9383 0.4788 0.4668 -0.9029 0.4716 0.4660 -0.8795 0.4768 0.4760 -0.9102 0.4577 0.4615 -0.9137 0.4627 0.4552 -0.9374 0.4725 0.4642 -0.8977 0.4795 0.4733 -0.9195 0.4633 0.4847 -0.9066 0.4830 0.4892 0.4725 0.4969 3.6813 0.9846 0.9837 0.9754 1.8511 0.7711 0.7986 1.6424 0.7848 1.6615 0.7830 0.8091 0.7685 1.6335 0.8131 1.6219 0.8142 1.6443 0.8083 0.7706 1.6570 0.7888 0.8114 1.6653 0.8029 0.7773 1.7049 0.7587 0.7833 1.6409 0.7907 0.8089 1.6337 0.8111 0.7844 1.6328 0.8024 0.8051 1.6965 0.7914 0.7618 1.6766 0.7996 0.7839 1.6859 0.7941 0.7741 0.7616 0.7805 3.6813 0.9846 0.9837 0.9754 1.8511 0.7711 0.7986 1.6424 0.7848 1.6615 0.7830 0.8091 0.7685 1.6335 0.8131 1.6219 0.8142 1.6443 0.8083 0.7706 1.6570 0.7888 0.8114 1.6653 0.8029 0.7773 1.7049 0.7587 0.7833 1.6409 0.7907 0.8089 1.6337 0.8111 0.7844 1.6328 0.8024 0.8051 1.6965 0.7914 0.7618 1.6766 0.7996 0.7839 1.6859 0.7941 0.7741 0.7616 0.7805 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9428 0.8661 0.9025 0.8753 0.1192 0.1425 0.6446 0.7713 0.6550 0.1391 0.7616 0.6890 0.1530 0.5708 0.5016 0.5234 0.2110 0.1202 0.2659 0.6460 0.1794 0.1665 0.6468 0.1663 0.6756 0.7717 0.1678 0.1321 0.6550 0.6406 0.1277 0.1636 0.6495 0.7506 0.1513 0.7580 0.6955 0.7507 0.6821 0.6573 0.7673 0.6373 0.6865 0.2568 0.1158 0.6326 0.7591 0.1541 0.7109 0.6308 0.6105 0.1170 0.7554 0 1 0 2 0 3 0 4 4 21 4 43 4 46 5 13 6 15 6 44 7 8 7 11 7 33 9 10 9 12 9 48 10 23 11 41 12 15 13 14 13 45 14 32 15 16 16 29 17 18 17 19 17 22 18 26 20 21 20 22 20 31 20 36 23 24 23 25 24 38 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 39 41 41 42 41 43 44 45 44 46 44 47 -0.024083843 -1468.210026985781 4.34078 -1.32848 3.01230 -18.73622 17.46248 -1.27373 17.55783 -18.19640 -0.63857 3.33228 8.46999 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1063,1.7051,-1.7782;.0124,1.0973,-3.0391;.9444,2.6412,-1.6324;-1.3355,2.4039,-1.7495;-.0131,.7522,-.6956;-2.922,-3.2874,-2.443;-2.8508,-.1073,.6161;.9984,-2.1711,-2.5659;.2169,-1.6097,-2.6049;-1.55,-1.1464,2.9386;-1.1741,-1.8609,2.321;1.5493,-1.7509,-1.8801;-2.1648,-.5182,2.3548;-2.6172,-3.3068,-1.5303;-1.7378,-3.7518,-1.57;-3.0197,.2588,1.5134;-2.7117,1.1956,1.4737;2.9045,3.1417,1.6011;3.2436,2.6936,.8006;2.7968,4.0602,1.3344;.4537,2.0102,1.7528;.3556,1.5151,.9145;1.3216,2.4765,1.6893;-.3701,-2.8638,1.4175;.5515,-2.5836,1.6279;-.5006,-2.5872,.5033;3.5732,1.8048,-.7281;4.2988,2.1411,-1.2644;2.77,2.0998,-1.1799;-2.1479,2.8465,1.3285;-2.1265,2.9296,.3685;-1.2097,2.71,1.5663;-.163,-4.4435,-1.6436;.3232,-3.6458,-1.9532;.0809,-4.5311,-.7163;.5724,.0514,3.556;.5592,.825,2.9367;1.2146,-.5632,3.1496;2.038,-1.7736,2.0135;2.2147,-1.3741,1.1275;2.7988,-2.3267,2.2178;2.2266,-.7472,-.4552;2.9303,-.0971,-.608;1.4044,-.2045,-.4982;-2.3165,-.7455,-.9166;-2.4036,-1.7119,-1.1355;-.771,.1317,-.7028;-2.7686,-.2765,-1.6263;-.7096,-.6116,3.2429; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2110.3351909937 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.917e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.049 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1063,1.7051,-1.7782;.0124,1.0973,-3.0391;.9444,2.6412,-1.6324;-1.3355,2.4039,-1.7495;-.0131,.7522,-.6956;-2.922,-3.2874,-2.443;-2.8508,-.1073,.6161;.9984,-2.1711,-2.5659;.2169,-1.6097,-2.6049;-1.55,-1.1464,2.9386;-1.1741,-1.8609,2.321;1.5493,-1.7509,-1.8801;-2.1648,-.5182,2.3548;-2.6172,-3.3068,-1.5303;-1.7378,-3.7518,-1.57;-3.0197,.2588,1.5134;-2.7117,1.1956,1.4737;2.9045,3.1417,1.6011;3.2436,2.6936,.8006;2.7968,4.0602,1.3344;.4537,2.0102,1.7528;.3556,1.5151,.9145;1.3216,2.4765,1.6893;-.3701,-2.8638,1.4175;.5515,-2.5836,1.6279;-.5006,-2.5872,.5033;3.5732,1.8048,-.7281;4.2988,2.1411,-1.2644;2.77,2.0998,-1.1799;-2.1479,2.8465,1.3285;-2.1265,2.9296,.3685;-1.2097,2.71,1.5663;-.163,-4.4435,-1.6436;.3232,-3.6458,-1.9532;.0809,-4.5311,-.7163;.5724,.0514,3.556;.5592,.825,2.9367;1.2146,-.5632,3.1496;2.038,-1.7736,2.0135;2.2147,-1.3741,1.1275;2.7988,-2.3267,2.2178;2.2266,-.7472,-.4552;2.9303,-.0971,-.608;1.4044,-.2045,-.4982;-2.3165,-.7455,-.9166;-2.4036,-1.7119,-1.1355;-.771,.1317,-.7028;-2.7686,-.2765,-1.6263;-.7096,-.6116,3.2429; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3452 GEPOL Volume 2058.4127 GEPOL Surface-area 1519.3170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1468.35726143 2110.33519099 -3578.69245243 -6238.30458959 2659.61213716 -0.13191123 -2927.46547109 1459.10820965 2.00633884 91.000020024833 91.000020024833 182.000040049666 -94.321181684098 -8.221917314728 -102.543098998827 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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