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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0043,.9484,.9675;-2.0335,1.3252,2.3269;-2.9921,-.0266,.7562;-2.3264,2.0978,.2032;-.7238,.3901,.5927;2.873,1.131,-2.6391;.9357,.1083,3.8033;-2.9251,-2.1814,-1.4638;-3.217,-1.5669,-.7812;2.1207,2.1224,1.7341;1.6055,1.7432,2.4777;-2.6032,-2.9706,-.9686;1.5256,2.7786,1.3231;3.2745,.2742,-2.4691;2.6353,-.3715,-2.8455;.6556,1.0496,3.8127;-.2277,1.0545,3.4286;1.1474,-1.7257,1.0106;.3597,-1.1595,.934;1.8863,-1.1367,.6897;-1.3789,1.8404,-2.7715;-1.8921,2.1175,-2.0041;-1.2275,.8846,-2.6127;3.0333,-.0336,.2834;3.0748,.1259,-.6818;2.7014,.7914,.6983;.6141,-3.7543,-.702;.8444,-3.0283,-.0785;.4265,-3.3008,-1.529;-.7355,-.7417,-2.0505;-.5343,-.4173,-1.1556;-1.5243,-1.3261,-1.9193;-1.9653,-4.3223,-.1025;-1.0077,-4.1692,-.2767;-2.1871,-5.0876,-.642;.4288,3.9672,.4563;.6377,3.5685,-.4156;-.458,3.6487,.6498;1.529,-1.5472,3.7055;1.4019,-1.6821,2.7406;2.4808,-1.444,3.8048;1.4628,-1.4854,-3.4889;.6634,-1.2842,-2.9572;1.758,-2.3459,-3.176;1.072,2.5728,-1.8109;.2034,2.3506,-2.2186;.0012,1.0083,.74;1.2767,1.7968,-1.2773; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2058.1367266450 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 2.021e-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 0.056 sec Total time needed 0.083 sec -1 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;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0043,.9484,.9675;-2.0335,1.3252,2.3269;-2.9921,-.0266,.7562;-2.3264,2.0978,.2032;-.7238,.3901,.5927;2.873,1.131,-2.6391;.9357,.1083,3.8033;-2.9251,-2.1814,-1.4638;-3.217,-1.5669,-.7812;2.1207,2.1224,1.7341;1.6055,1.7432,2.4777;-2.6032,-2.9706,-.9686;1.5256,2.7786,1.3231;3.2745,.2742,-2.4691;2.6353,-.3715,-2.8455;.6556,1.0496,3.8127;-.2277,1.0545,3.4286;1.1474,-1.7257,1.0106;.3597,-1.1595,.934;1.8863,-1.1367,.6897;-1.3789,1.8404,-2.7715;-1.8921,2.1175,-2.0041;-1.2275,.8846,-2.6127;3.0333,-.0336,.2834;3.0748,.1259,-.6818;2.7014,.7914,.6983;.6141,-3.7543,-.702;.8444,-3.0283,-.0785;.4265,-3.3008,-1.529;-.7355,-.7417,-2.0505;-.5343,-.4173,-1.1556;-1.5243,-1.3261,-1.9193;-1.9653,-4.3223,-.1025;-1.0077,-4.1692,-.2767;-2.1871,-5.0876,-.642;.4288,3.9672,.4563;.6377,3.5685,-.4156;-.458,3.6487,.6498;1.529,-1.5472,3.7055;1.4019,-1.6821,2.7406;2.4808,-1.444,3.8048;1.4628,-1.4854,-3.4889;.6634,-1.2842,-2.9572;1.758,-2.3459,-3.176;1.072,2.5728,-1.8109;.2034,2.3506,-2.2186;.0012,1.0083,.74;1.2767,1.7968,-1.2773; 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 3434 GEPOL Volume 2063.9212 GEPOL Surface-area 1537.8965 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89055415 2058.13672665 -3526.02728079 -6154.47883896 2628.45155817 -0.17083292 -2926.65617211 1458.76561796 2.00625524 91.000016748041 91.000016748041 182.000033496081 -94.282748319785 -8.208080689734 -102.490829009519 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 H 0.694546 -0.418486 -0.406955 -0.423767 -0.764611 0.444376 0.453522 -0.927157 0.453732 -0.953378 0.449310 0.457189 0.446797 -0.920541 0.457066 -0.932413 0.452555 -0.929793 0.466364 0.468611 -0.916748 0.455474 0.458502 -0.958829 0.455190 0.457579 -0.919936 0.467093 0.451121 -0.925210 0.469825 0.466975 -0.915841 0.460168 0.458121 -0.919601 0.455322 0.456708 -0.914546 0.462529 0.457353 -0.917144 0.470531 0.462007 -0.911206 0.457588 0.457581 0.452429 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 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 4.3055 9.4185 9.4070 9.4238 8.7646 0.5556 0.5465 8.9272 0.5463 8.9534 0.5507 0.5428 0.5532 8.9205 0.5429 8.9324 0.5474 8.9298 0.5336 0.5314 8.9167 0.5445 0.5415 8.9588 0.5448 0.5424 8.9199 0.5329 0.5489 8.9252 0.5302 0.5330 8.9158 0.5398 0.5419 8.9196 0.5447 0.5433 8.9145 0.5375 0.5426 8.9171 0.5295 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0.6536 0.7757 0.6699 0.7598 0.1487 0.6621 0.7763 0.6638 0.7670 0.6581 0.7544 0 1 0 2 0 3 0 4 4 46 5 13 6 15 6 38 7 8 7 11 7 31 9 10 9 12 9 25 10 15 11 32 12 35 13 14 13 24 14 41 15 16 17 18 17 19 17 27 17 39 19 23 20 21 20 22 20 45 22 29 23 24 23 25 26 27 26 28 26 33 29 30 29 31 29 42 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 47 -0.023130489 -1467.751892740675 22.00455 -21.93452 0.07002 -12.25519 9.75390 -2.50130 -11.26089 9.59730 -1.66360 3.00482 7.63764 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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0033,.9472,.9667;-2.0316,1.3243,2.3267;-2.9902,-.0291,.7577;-2.3282,2.0957,.203;-.723,.3908,.5902;2.8807,1.1324,-2.6464;.9353,.1096,3.8046;-2.9269,-2.1813,-1.466;-3.2198,-1.57,-.7812;2.1244,2.1244,1.7358;1.6079,1.7404,2.476;-2.6033,-2.9697,-.9709;1.5259,2.7758,1.3217;3.2741,.273,-2.4648;2.6337,-.3699,-2.8437;.6567,1.0515,3.8138;-.2265,1.0556,3.4292;1.1472,-1.7266,1.0112;.3607,-1.1591,.9331;1.887,-1.1389,.6911;-1.3821,1.8409,-2.7716;-1.8915,2.1141,-2.0005;-1.2289,.885,-2.6178;3.0357,-.0337,.285;3.0767,.1261,-.6802;2.7041,.7909,.7002;.6134,-3.7535,-.7017;.8436,-3.0269,-.0787;.426,-3.2997,-1.529;-.7351,-.7407,-2.0509;-.5357,-.4142,-1.156;-1.5232,-1.325,-1.9185;-1.9659,-4.321,-.1013;-1.0085,-4.1687,-.2763;-2.1892,-5.0876,-.6383;.4261,3.9658,.4589;.6339,3.5673,-.4132;-.4604,3.6458,.6525;1.5269,-1.5463,3.706;1.4012,-1.6808,2.7409;2.4785,-1.4454,3.808;1.4634,-1.4849,-3.4895;.6639,-1.2832,-2.9582;1.7573,-2.3456,-3.1768;1.0688,2.5757,-1.8103;.2014,2.3501,-2.2182;.0015,1.0102,.7346;1.2832,1.7961,-1.2862; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2058.0096439311 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 2.018e-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 -1 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;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0033,.9472,.9667;-2.0316,1.3243,2.3267;-2.9902,-.0291,.7577;-2.3282,2.0957,.203;-.723,.3908,.5902;2.8807,1.1324,-2.6464;.9353,.1096,3.8046;-2.9269,-2.1813,-1.466;-3.2198,-1.57,-.7812;2.1244,2.1244,1.7358;1.6079,1.7404,2.476;-2.6033,-2.9697,-.9709;1.5259,2.7758,1.3217;3.2741,.273,-2.4648;2.6337,-.3699,-2.8437;.6567,1.0515,3.8138;-.2265,1.0556,3.4292;1.1472,-1.7266,1.0112;.3607,-1.1591,.9331;1.887,-1.1389,.6911;-1.3821,1.8409,-2.7716;-1.8915,2.1141,-2.0005;-1.2289,.885,-2.6178;3.0357,-.0337,.285;3.0767,.1261,-.6802;2.7041,.7909,.7002;.6134,-3.7535,-.7017;.8436,-3.0269,-.0787;.426,-3.2997,-1.529;-.7351,-.7407,-2.0509;-.5357,-.4142,-1.156;-1.5232,-1.325,-1.9185;-1.9659,-4.321,-.1013;-1.0085,-4.1687,-.2763;-2.1892,-5.0876,-.6383;.4261,3.9658,.4589;.6339,3.5673,-.4132;-.4604,3.6458,.6525;1.5269,-1.5463,3.706;1.4012,-1.6808,2.7409;2.4785,-1.4454,3.808;1.4634,-1.4849,-3.4895;.6639,-1.2832,-2.9582;1.7573,-2.3456,-3.1768;1.0688,2.5757,-1.8103;.2014,2.3501,-2.2182;.0015,1.0102,.7346;1.2832,1.7961,-1.2862; 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 3435 GEPOL Volume 2063.8897 GEPOL Surface-area 1538.2277 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89049112 2058.00964393 -3525.90013505 -6154.22579000 2628.32565495 -0.17104354 -2926.65725696 1458.76676584 2.00625441 91.000024490145 91.000024490145 182.000048980290 -94.283063366196 -8.208031530139 -102.491094896336 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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0.6847 0.6359 0.1326 0.6536 0.7757 0.6699 0.7598 0.1487 0.6621 0.7763 0.6639 0.7670 0.6583 0.7545 0 1 0 2 0 3 0 4 4 46 5 13 6 15 6 38 7 8 7 11 7 31 9 10 9 12 9 25 10 15 11 32 12 35 13 14 13 24 14 41 15 16 17 18 17 19 17 27 17 39 19 23 20 21 20 22 20 45 22 29 23 24 23 25 26 27 26 28 26 33 29 30 29 31 29 42 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 47 -0.023124540 -1467.751896016135 22.00842 -21.92161 0.08680 -12.25349 9.73705 -2.51644 -11.27987 9.58816 -1.69171 3.03346 7.71045 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 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 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0033,.9472,.9667;-2.0316,1.3243,2.3267;-2.9902,-.0291,.7577;-2.3282,2.0957,.203;-.723,.3908,.5902;2.8807,1.1324,-2.6464;.9353,.1096,3.8046;-2.9269,-2.1813,-1.466;-3.2198,-1.57,-.7812;2.1244,2.1244,1.7358;1.6079,1.7404,2.476;-2.6033,-2.9697,-.9709;1.5259,2.7758,1.3217;3.2741,.273,-2.4648;2.6337,-.3699,-2.8437;.6567,1.0515,3.8138;-.2265,1.0556,3.4292;1.1472,-1.7266,1.0112;.3607,-1.1591,.9331;1.887,-1.1389,.6911;-1.3821,1.8409,-2.7716;-1.8915,2.1141,-2.0005;-1.2289,.885,-2.6178;3.0357,-.0337,.285;3.0767,.1261,-.6802;2.7041,.7909,.7002;.6134,-3.7535,-.7017;.8436,-3.0269,-.0787;.426,-3.2997,-1.529;-.7351,-.7407,-2.0509;-.5357,-.4142,-1.156;-1.5232,-1.325,-1.9185;-1.9659,-4.321,-.1013;-1.0085,-4.1687,-.2763;-2.1892,-5.0876,-.6383;.4261,3.9658,.4589;.6339,3.5673,-.4132;-.4604,3.6458,.6525;1.5269,-1.5463,3.706;1.4012,-1.6808,2.7409;2.4785,-1.4454,3.808;1.4634,-1.4849,-3.4895;.6639,-1.2832,-2.9582;1.7573,-2.3456,-3.1768;1.0688,2.5757,-1.8103;.2014,2.3501,-2.2182;.0015,1.0102,.7346;1.2832,1.7961,-1.2862; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2058.0096439311 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 2.018e-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 0.050 sec -1 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;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/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;/rC:-2.0033,.9472,.9667;-2.0316,1.3243,2.3267;-2.9902,-.0291,.7577;-2.3282,2.0957,.203;-.723,.3908,.5902;2.8807,1.1324,-2.6464;.9353,.1096,3.8046;-2.9269,-2.1813,-1.466;-3.2198,-1.57,-.7812;2.1244,2.1244,1.7358;1.6079,1.7404,2.476;-2.6033,-2.9697,-.9709;1.5259,2.7758,1.3217;3.2741,.273,-2.4648;2.6337,-.3699,-2.8437;.6567,1.0515,3.8138;-.2265,1.0556,3.4292;1.1472,-1.7266,1.0112;.3607,-1.1591,.9331;1.887,-1.1389,.6911;-1.3821,1.8409,-2.7716;-1.8915,2.1141,-2.0005;-1.2289,.885,-2.6178;3.0357,-.0337,.285;3.0767,.1261,-.6802;2.7041,.7909,.7002;.6134,-3.7535,-.7017;.8436,-3.0269,-.0787;.426,-3.2997,-1.529;-.7351,-.7407,-2.0509;-.5357,-.4142,-1.156;-1.5232,-1.325,-1.9185;-1.9659,-4.321,-.1013;-1.0085,-4.1687,-.2763;-2.1892,-5.0876,-.6383;.4261,3.9658,.4589;.6339,3.5673,-.4132;-.4604,3.6458,.6525;1.5269,-1.5463,3.706;1.4012,-1.6808,2.7409;2.4785,-1.4454,3.808;1.4634,-1.4849,-3.4895;.6639,-1.2832,-2.9582;1.7573,-2.3456,-3.1768;1.0688,2.5757,-1.8103;.2014,2.3501,-2.2182;.0015,1.0102,.7346;1.2832,1.7961,-1.2862; 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 3435 GEPOL Volume 2063.8897 GEPOL Surface-area 1538.2277 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89050272 2058.00964393 -3525.90014665 -6154.22613559 2628.32598894 -0.17104465 -2926.65788473 1458.76738201 2.00625399 91.000024491397 91.000024491397 182.000048982793 -94.283081382006 -8.208032033414 -102.491113415420 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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