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:.2398,-.0559,-1.8565;1.2199,-.8086,-2.5265;.3914,1.2959,-2.2752;-1.0338,-.4913,-2.2854;.3271,-.1925,-.4285;-3.3741,-.4565,1.8667;2.7949,-2.5411,1.2021;2.8195,.4571,.4755;2.5452,1.2935,.9194;1.8359,2.7006,1.6278;1.0613,2.2883,2.0294;3.2452,.7211,-.3649;1.4751,3.1291,.8194;-2.783,-.4563,2.6605;-2.305,-1.2903,2.5955;3.1123,-1.9116,1.878;3.1107,-1.0535,1.4133;3.765,1.2016,-2.0362;3.434,.4308,-2.5103;3.1077,1.881,-2.2186;.688,3.7487,-.6322;-.2383,3.6675,-.328;.7896,2.9987,-1.2317;1.9507,-3.5371,-.114;2.0775,-2.9539,-.8698;1.0656,-3.288,.2228;.7476,-1.6409,3.237;1.6297,-1.7267,2.8076;.5186,-.7129,3.1237;-1.8633,3.1384,.2777;-1.5296,2.4502,.9094;-2.3427,3.7773,.8101;-3.3395,1.3921,-1.2892;-2.8523,2.0506,-.7552;-2.6484,.8559,-1.6938;-.839,1.1925,1.7697;-.479,.6917,1.0145;-1.5497,.6169,2.1416;-2.8049,-2.6586,-.5751;-2.4408,-2.182,-1.3294;-2.0624,-2.6786,.0587;-4.2845,-.548,.4406;-3.9817,.1838,-.1373;-3.8369,-1.3362,.0711;-.4176,-2.4909,.8702;-.1446,-2.2835,1.7904;1.2445,-.0244,-.1054;-.2025,-1.6623,.3862; 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 2099.4675304813 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 1.897e-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 0.052 sec Total time needed 0.079 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:.2398,-.0559,-1.8565;1.2199,-.8086,-2.5265;.3914,1.2959,-2.2752;-1.0338,-.4913,-2.2854;.3271,-.1925,-.4285;-3.3741,-.4565,1.8667;2.7949,-2.5411,1.2021;2.8195,.4571,.4755;2.5452,1.2935,.9194;1.8359,2.7006,1.6278;1.0613,2.2883,2.0294;3.2452,.7211,-.3649;1.4751,3.1291,.8194;-2.783,-.4563,2.6605;-2.305,-1.2903,2.5955;3.1123,-1.9116,1.878;3.1107,-1.0535,1.4133;3.765,1.2016,-2.0362;3.434,.4308,-2.5103;3.1077,1.881,-2.2186;.688,3.7487,-.6322;-.2383,3.6675,-.328;.7896,2.9987,-1.2317;1.9507,-3.5371,-.114;2.0775,-2.9539,-.8698;1.0656,-3.288,.2228;.7476,-1.6409,3.237;1.6297,-1.7267,2.8076;.5186,-.7129,3.1237;-1.8633,3.1384,.2777;-1.5296,2.4502,.9094;-2.3427,3.7773,.8101;-3.3395,1.3921,-1.2892;-2.8523,2.0506,-.7552;-2.6484,.8559,-1.6938;-.839,1.1925,1.7697;-.479,.6917,1.0145;-1.5497,.6169,2.1416;-2.8049,-2.6586,-.5751;-2.4408,-2.182,-1.3294;-2.0624,-2.6786,.0587;-4.2845,-.548,.4406;-3.9817,.1838,-.1373;-3.8369,-1.3362,.0711;-.4176,-2.4909,.8702;-.1446,-2.2835,1.7904;1.2445,-.0244,-.1054;-.2025,-1.6623,.3862; 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 3421 GEPOL Volume 2062.6651 GEPOL Surface-area 1518.5982 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89694567 2099.46753048 -3567.36447616 -6237.52453260 2670.16005645 -0.14982192 -2926.63880100 1458.74185532 2.00627602 90.999927637836 90.999927637836 181.999855275673 -94.279256455036 -8.210695222364 -102.489951677400 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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0.6794 0.7395 0.1490 0.6802 0.6408 0.7604 0.6897 0.1438 0.1184 0.6786 0.6804 0.6650 0.6485 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023971102 -1467.752949605458 -2.09895 2.53435 0.43540 2.11889 -0.04895 2.06994 20.75434 -21.36041 -0.60606 2.20035 5.59285 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:.2385,-.0521,-1.8611;1.2137,-.8116,-2.5326;.395,1.2996,-2.2753;-1.0377,-.4831,-2.2886;.3286,-.1923,-.4332;-3.3694,-.4529,1.8684;2.7945,-2.539,1.2055;2.8184,.4564,.4762;2.5433,1.2934,.9192;1.8345,2.6994,1.6294;1.058,2.2868,2.0273;3.2428,.7206,-.3649;1.4759,3.1291,.8208;-2.7802,-.4541,2.6638;-2.3066,-1.2901,2.601;3.1108,-1.909,1.8817;3.1085,-1.0518,1.4154;3.7663,1.1973,-2.0352;3.4304,.4313,-2.513;3.1121,1.881,-2.2145;.689,3.7504,-.6319;-.2373,3.6676,-.3286;.7923,2.9997,-1.2297;1.9538,-3.5389,-.1125;2.0824,-2.9537,-.866;1.0684,-3.2899,.2234;.7427,-1.6392,3.2359;1.6257,-1.7255,2.8085;.5123,-.7117,3.119;-1.8621,3.1379,.2765;-1.5262,2.4521,.9093;-2.3461,3.7756,.8105;-3.339,1.3907,-1.2886;-2.852,2.0501,-.7551;-2.6489,.8538,-1.6938;-.8362,1.1897,1.7692;-.4788,.6891,1.0129;-1.5463,.6137,2.1421;-2.8065,-2.6593,-.574;-2.4433,-2.1858,-1.3299;-2.0628,-2.6783,.0572;-4.2827,-.5482,.4444;-3.9814,.1827,-.1353;-3.8372,-1.3377,.0745;-.4177,-2.4896,.8667;-.1426,-2.2858,1.7867;1.2438,-.0229,-.1072;-.1975,-1.6639,.3814; 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 2099.3306681061 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 1.898e-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 0.033 sec Total time needed 0.059 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:.2385,-.0521,-1.8611;1.2137,-.8116,-2.5326;.395,1.2996,-2.2753;-1.0377,-.4831,-2.2886;.3286,-.1923,-.4332;-3.3694,-.4529,1.8684;2.7945,-2.539,1.2055;2.8184,.4564,.4762;2.5433,1.2934,.9192;1.8345,2.6994,1.6294;1.058,2.2868,2.0273;3.2428,.7206,-.3649;1.4759,3.1291,.8208;-2.7802,-.4541,2.6638;-2.3066,-1.2901,2.601;3.1108,-1.909,1.8817;3.1085,-1.0518,1.4154;3.7663,1.1973,-2.0352;3.4304,.4313,-2.513;3.1121,1.881,-2.2145;.689,3.7504,-.6319;-.2373,3.6676,-.3286;.7923,2.9997,-1.2297;1.9538,-3.5389,-.1125;2.0824,-2.9537,-.866;1.0684,-3.2899,.2234;.7427,-1.6392,3.2359;1.6257,-1.7255,2.8085;.5123,-.7117,3.119;-1.8621,3.1379,.2765;-1.5262,2.4521,.9093;-2.3461,3.7756,.8105;-3.339,1.3907,-1.2886;-2.852,2.0501,-.7551;-2.6489,.8538,-1.6938;-.8362,1.1897,1.7692;-.4788,.6891,1.0129;-1.5463,.6137,2.1421;-2.8065,-2.6593,-.574;-2.4433,-2.1858,-1.3299;-2.0628,-2.6783,.0572;-4.2827,-.5482,.4444;-3.9814,.1827,-.1353;-3.8372,-1.3377,.0745;-.4177,-2.4896,.8667;-.1426,-2.2858,1.7867;1.2438,-.0229,-.1072;-.1975,-1.6639,.3814; 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 3424 GEPOL Volume 2063.1329 GEPOL Surface-area 1518.9628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89701223 2099.33066811 -3567.22768034 -6237.24910312 2670.02142278 -0.14991928 -2926.63904437 1458.74203213 2.00627594 90.999919348692 90.999919348692 181.999838697384 -94.279218212987 -8.210645149596 -102.489863362583 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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0.1468 0.6200 0.7632 0.1361 0.1718 0.6793 0.7390 0.1489 0.6805 0.6403 0.7608 0.6896 0.1438 0.1185 0.6786 0.6804 0.6650 0.6485 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023970172 -1467.753036081380 -2.08639 2.51731 0.43092 2.08956 -0.01757 2.07199 20.78208 -21.39477 -0.61269 2.20323 5.60016 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:.236,-.0463,-1.87;1.205,-.813,-2.5452;.3973,1.3046,-2.279;-1.0429,-.4722,-2.2964;.3294,-.1923,-.4425;-3.3666,-.4532,1.8753;2.7948,-2.5357,1.213;2.8158,.4549,.477;2.5412,1.2927,.9193;1.8326,2.6964,1.6318;1.0537,2.2834,2.0255;3.2407,.7189,-.3641;1.4757,3.129,.8243;-2.775,-.4496,2.6691;-2.3055,-1.288,2.6118;3.1079,-1.9042,1.8892;3.1046,-1.0484,1.4201;3.7677,1.1927,-2.0327;3.4279,.4296,-2.5124;3.116,1.8792,-2.2114;.6924,3.7535,-.6309;-.234,3.6701,-.3286;.7962,3.0029,-1.2282;1.9627,-3.5414,-.1088;2.0921,-2.9559,-.8613;1.0755,-3.2952,.2234;.733,-1.6371,3.2325;1.618,-1.7211,2.8088;.4992,-.7105,3.1128;-1.8594,3.1381,.2746;-1.5267,2.4505,.9065;-2.3475,3.7725,.8114;-3.3389,1.3898,-1.2868;-2.8508,2.0495,-.7542;-2.6511,.8514,-1.6936;-.8303,1.1855,1.7685;-.4768,.6847,1.0109;-1.5405,.6101,2.1428;-2.8091,-2.6617,-.5723;-2.4491,-2.1898,-1.3303;-2.063,-2.6786,.0553;-4.2792,-.5485,.4507;-3.9774,.1821,-.1287;-3.8348,-1.339,.0806;-.4141,-2.4896,.8583;-.1452,-2.285,1.7796;1.2414,-.0195,-.1122;-.1956,-1.6647,.372; 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 2098.9330798351 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 1.902e-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 0.045 sec Total time needed 0.072 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:.236,-.0463,-1.87;1.205,-.813,-2.5452;.3973,1.3046,-2.279;-1.0429,-.4722,-2.2964;.3294,-.1923,-.4425;-3.3666,-.4532,1.8753;2.7948,-2.5357,1.213;2.8158,.4549,.477;2.5412,1.2927,.9193;1.8326,2.6964,1.6318;1.0537,2.2834,2.0255;3.2407,.7189,-.3641;1.4757,3.129,.8243;-2.775,-.4496,2.6691;-2.3055,-1.288,2.6118;3.1079,-1.9042,1.8892;3.1046,-1.0484,1.4201;3.7677,1.1927,-2.0327;3.4279,.4296,-2.5124;3.116,1.8792,-2.2114;.6924,3.7535,-.6309;-.234,3.6701,-.3286;.7962,3.0029,-1.2282;1.9627,-3.5414,-.1088;2.0921,-2.9559,-.8613;1.0755,-3.2952,.2234;.733,-1.6371,3.2325;1.618,-1.7211,2.8088;.4992,-.7105,3.1128;-1.8594,3.1381,.2746;-1.5267,2.4505,.9065;-2.3475,3.7725,.8114;-3.3389,1.3898,-1.2868;-2.8508,2.0495,-.7542;-2.6511,.8514,-1.6936;-.8303,1.1855,1.7685;-.4768,.6847,1.0109;-1.5405,.6101,2.1428;-2.8091,-2.6617,-.5723;-2.4491,-2.1898,-1.3303;-2.063,-2.6786,.0553;-4.2792,-.5485,.4507;-3.9774,.1821,-.1287;-3.8348,-1.339,.0806;-.4141,-2.4896,.8583;-.1452,-2.285,1.7796;1.2414,-.0195,-.1122;-.1956,-1.6647,.372; 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 3425 GEPOL Volume 2063.6914 GEPOL Surface-area 1519.6778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89698080 2098.93307984 -3566.83006063 -6236.45512689 2669.62506626 -0.15012918 -2926.63903185 1458.74205106 2.00627591 90.999907660582 90.999907660582 181.999815321165 -94.279223426820 -8.210581217767 -102.489804644587 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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0.8098 1.5873 0.8273 0.8247 1.6522 0.8171 0.7869 0.7959 3.6874 0.9786 0.9790 0.9832 1.8598 0.8203 0.8303 1.6504 0.8138 1.6213 0.8039 0.8094 0.8224 1.6216 0.7898 1.5955 0.8141 1.6816 0.7720 0.7689 1.6181 0.8151 0.8018 1.6229 0.7834 0.8195 1.6132 0.8263 0.8000 1.6930 0.7991 0.7651 1.6118 0.8150 0.7978 1.6343 0.8071 0.8151 1.6317 0.7916 0.8098 1.5873 0.8273 0.8247 1.6522 0.8171 0.7869 0.7959 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9158 0.8685 0.8660 0.9313 0.1134 0.6169 0.1322 0.6413 0.1785 0.6921 0.1388 0.6413 0.6684 0.1214 0.1548 0.1694 0.7446 0.6656 0.1384 0.1570 0.7692 0.1723 0.6908 0.1654 0.7528 0.7593 0.6837 0.7332 0.1319 0.7724 0.6771 0.1416 0.6600 0.7682 0.1467 0.6213 0.7631 0.1361 0.1709 0.6793 0.7383 0.1488 0.6811 0.6395 0.7614 0.6895 0.1439 0.1189 0.6788 0.6802 0.6652 0.6486 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023962845 -1467.753082256819 -2.07528 2.48222 0.40694 2.03980 0.03112 2.07092 20.86000 -21.46679 -0.60680 2.19603 5.58185 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:.2319,-.04,-1.8819;1.1939,-.8129,-2.5625;.3988,1.3096,-2.287;-1.0504,-.4594,-2.306;.3289,-.1917,-.4551;-3.3573,-.4475,1.8824;2.7954,-2.5318,1.2235;2.8119,.4533,.4785;2.5379,1.2914,.9208;1.8296,2.693,1.6357;1.048,2.2784,2.0229;3.2388,.7168,-.362;1.4767,3.1278,.8277;-2.7686,-.4466,2.6783;-2.3036,-1.2875,2.6233;3.1027,-1.8978,1.8999;3.0993,-1.0435,1.4273;3.7687,1.1861,-2.0292;3.4236,.4267,-2.5112;3.1215,1.8771,-2.2069;.6961,3.7585,-.6287;-.2307,3.6732,-.3283;.8021,3.0086,-1.2265;1.9738,-3.5453,-.103;2.1082,-2.9595,-.8545;1.0849,-3.2981,.2235;.7185,-1.632,3.2285;1.6056,-1.7166,2.8096;.4832,-.7065,3.1032;-1.8577,3.1359,.2729;-1.5197,2.4527,.9055;-2.3476,3.7678,.8114;-3.3393,1.3874,-1.2839;-2.8503,2.0477,-.7531;-2.6533,.8483,-1.6927;-.8234,1.1795,1.7688;-.4755,.6795,1.0081;-1.5346,.6054,2.1447;-2.8135,-2.6638,-.5704;-2.4566,-2.1947,-1.3316;-2.0639,-2.6803,.0531;-4.2733,-.5494,.4612;-3.976,.1805,-.1213;-3.8316,-1.3404,.0888;-.4123,-2.4901,.8469;-.1456,-2.2849,1.7684;1.2388,-.0156,-.1216;-.1907,-1.6679,.3578; 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 2098.3547281922 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 1.905e-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 0.033 sec Total time needed 0.060 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:.2319,-.04,-1.8819;1.1939,-.8129,-2.5625;.3988,1.3096,-2.287;-1.0504,-.4594,-2.306;.3289,-.1917,-.4551;-3.3573,-.4475,1.8824;2.7954,-2.5318,1.2235;2.8119,.4533,.4785;2.5379,1.2914,.9208;1.8296,2.693,1.6357;1.048,2.2784,2.0229;3.2388,.7168,-.362;1.4767,3.1278,.8277;-2.7686,-.4466,2.6783;-2.3036,-1.2875,2.6233;3.1027,-1.8978,1.8999;3.0993,-1.0435,1.4273;3.7687,1.1861,-2.0292;3.4236,.4267,-2.5112;3.1215,1.8771,-2.2069;.6961,3.7585,-.6287;-.2307,3.6732,-.3283;.8021,3.0086,-1.2265;1.9738,-3.5453,-.103;2.1082,-2.9595,-.8545;1.0849,-3.2981,.2235;.7185,-1.632,3.2285;1.6056,-1.7166,2.8096;.4832,-.7065,3.1032;-1.8577,3.1359,.2729;-1.5197,2.4527,.9055;-2.3476,3.7678,.8114;-3.3393,1.3874,-1.2839;-2.8503,2.0477,-.7531;-2.6533,.8483,-1.6927;-.8234,1.1795,1.7688;-.4755,.6795,1.0081;-1.5346,.6054,2.1447;-2.8135,-2.6638,-.5704;-2.4566,-2.1947,-1.3316;-2.0639,-2.6803,.0531;-4.2733,-.5494,.4612;-3.976,.1805,-.1213;-3.8316,-1.3404,.0888;-.4123,-2.4901,.8469;-.1456,-2.2849,1.7684;1.2388,-.0156,-.1216;-.1907,-1.6679,.3578; 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 3423 GEPOL Volume 2064.3552 GEPOL Surface-area 1520.5072 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89692871 2098.35472819 -3566.25165690 -6235.29146300 2669.03980609 -0.15044279 -2926.63831518 1458.74138647 2.00627633 90.999894617254 90.999894617254 181.999789234509 -94.278995090841 -8.210469364660 -102.489464455500 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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H H O H H H 0.681936 -0.418802 -0.422740 -0.418147 -0.795943 0.458902 0.442382 -0.936214 0.462409 -0.923462 0.449520 0.462548 0.453534 -0.921144 0.450600 -0.945898 0.456465 -0.871318 0.469616 0.469022 -0.925828 0.456814 0.456056 -0.912855 0.454262 0.454024 -0.920712 0.452007 0.443574 -0.896969 0.473077 0.469357 -0.928416 0.458059 0.456741 -0.939027 0.460192 0.463934 -0.910079 0.452702 0.460832 -0.953474 0.447979 0.448465 -0.937556 0.459251 0.481142 0.473179 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 4.3181 9.4188 9.4227 9.4181 8.7959 0.5411 0.5576 8.9362 0.5376 8.9235 0.5505 0.5375 0.5465 8.9211 0.5494 8.9459 0.5435 8.8713 0.5304 0.5310 8.9258 0.5432 0.5439 8.9129 0.5457 0.5460 8.9207 0.5480 0.5564 8.8970 0.5269 0.5306 8.9284 0.5419 0.5433 8.9390 0.5398 0.5361 8.9101 0.5473 0.5392 8.9535 0.5520 0.5515 8.9376 0.5407 0.5189 0.5268 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 0.6819 -0.4188 -0.4227 -0.4181 -0.7959 0.4589 0.4424 -0.9362 0.4624 -0.9235 0.4495 0.4625 0.4535 -0.9211 0.4506 -0.9459 0.4565 -0.8713 0.4696 0.4690 -0.9258 0.4568 0.4561 -0.9129 0.4543 0.4540 -0.9207 0.4520 0.4436 -0.8970 0.4731 0.4694 -0.9284 0.4581 0.4567 -0.9390 0.4602 0.4639 -0.9101 0.4527 0.4608 -0.9535 0.4480 0.4485 -0.9376 0.4593 0.4811 0.4732 3.6878 0.9769 0.9807 0.9827 1.8595 0.8201 0.8305 1.6504 0.8138 1.6213 0.8042 0.8093 0.8224 1.6220 0.7893 1.5955 0.8141 1.6819 0.7718 0.7688 1.6186 0.8149 0.8015 1.6231 0.7830 0.8195 1.6129 0.8263 0.8010 1.6939 0.7994 0.7650 1.6110 0.8150 0.7982 1.6354 0.8075 0.8148 1.6320 0.7912 0.8098 1.5874 0.8274 0.8247 1.6518 0.8173 0.7873 0.7962 3.6878 0.9769 0.9807 0.9827 1.8595 0.8201 0.8305 1.6504 0.8138 1.6213 0.8042 0.8093 0.8224 1.6220 0.7893 1.5955 0.8141 1.6819 0.7718 0.7688 1.6186 0.8149 0.8015 1.6231 0.7830 0.8195 1.6129 0.8263 0.8010 1.6939 0.7994 0.7650 1.6110 0.8150 0.7982 1.6354 0.8075 0.8148 1.6320 0.7912 0.8098 1.5874 0.8274 0.8247 1.6518 0.8173 0.7873 0.7962 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9151 0.8711 0.8652 0.9315 0.1129 0.6170 0.1324 0.6408 0.1787 0.6928 0.1384 0.6410 0.6680 0.1220 0.1551 0.1696 0.7436 0.6662 0.1387 0.1565 0.7693 0.1730 0.6903 0.1653 0.7527 0.7593 0.6843 0.7339 0.1311 0.7728 0.6777 0.1410 0.6601 0.7675 0.1467 0.6231 0.7631 0.1360 0.1694 0.6794 0.7375 0.1486 0.6819 0.6383 0.7621 0.6890 0.1442 0.1195 0.6790 0.6799 0.6654 0.6487 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023952486 -1467.753123124438 -2.02478 2.43899 0.41421 1.98697 0.09154 2.07851 20.95282 -21.57116 -0.61834 2.20774 5.61164 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:.215,-.0175,-1.9283;1.1465,-.8139,-2.6318;.4071,1.328,-2.318;-1.0826,-.4068,-2.3396;.3264,-.1916,-.5046;-3.3293,-.4376,1.9132;2.8006,-2.5196,1.2687;2.7953,.4467,.483;2.5239,1.2861,.9255;1.815,2.6783,1.6525;1.0215,2.2559,2.01;3.2328,.7077,-.3534;1.4816,3.1281,.8445;-2.7406,-.4317,2.7095;-2.2979,-1.2869,2.676;3.082,-1.8716,1.9432;3.0774,-1.0251,1.4546;3.772,1.1576,-2.0162;3.3998,.4159,-2.508;3.1484,1.8729,-2.1878;.7126,3.7785,-.6193;-.2158,3.6863,-.3276;.8278,3.0327,-1.2204;2.0195,-3.5584,-.0779;2.1768,-2.9729,-.8259;1.1209,-3.3102,.2198;.6613,-1.612,3.2114;1.5595,-1.6946,2.8159;.4171,-.6917,3.0628;-1.8481,3.1295,.2682;-1.502,2.4523,.899;-2.348,3.7484,.8125;-3.3413,1.3794,-1.2722;-2.8447,2.0405,-.75;-2.6633,.8363,-1.6897;-.7933,1.1585,1.7677;-.4714,.6617,.9935;-1.5052,.5904,2.1552;-2.8294,-2.6704,-.5607;-2.4907,-2.2146,-1.339;-2.0613,-2.6832,.0417;-4.2503,-.5501,.5009;-3.9644,.1763,-.0911;-3.8191,-1.3441,.1221;-.4022,-2.4948,.8002;-.1527,-2.2824,1.7243;1.2299,-.005,-.162;-.1734,-1.6799,.303; 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 2096.2775729312 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 1.915e-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 0.045 sec Total time needed 0.073 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:.215,-.0175,-1.9283;1.1465,-.8139,-2.6318;.4071,1.328,-2.318;-1.0826,-.4068,-2.3396;.3264,-.1916,-.5046;-3.3293,-.4376,1.9132;2.8006,-2.5196,1.2687;2.7953,.4467,.483;2.5239,1.2861,.9255;1.815,2.6783,1.6525;1.0215,2.2559,2.01;3.2328,.7077,-.3534;1.4816,3.1281,.8445;-2.7406,-.4317,2.7095;-2.2979,-1.2869,2.676;3.082,-1.8716,1.9432;3.0774,-1.0251,1.4546;3.772,1.1576,-2.0162;3.3998,.4159,-2.508;3.1484,1.8729,-2.1878;.7126,3.7785,-.6193;-.2158,3.6863,-.3276;.8278,3.0327,-1.2204;2.0195,-3.5584,-.0779;2.1768,-2.9729,-.8259;1.1209,-3.3102,.2198;.6613,-1.612,3.2114;1.5595,-1.6946,2.8159;.4171,-.6917,3.0628;-1.8481,3.1295,.2682;-1.502,2.4523,.899;-2.348,3.7484,.8125;-3.3413,1.3794,-1.2722;-2.8447,2.0405,-.75;-2.6633,.8363,-1.6897;-.7933,1.1585,1.7677;-.4714,.6617,.9935;-1.5052,.5904,2.1552;-2.8294,-2.6704,-.5607;-2.4907,-2.2146,-1.339;-2.0613,-2.6832,.0417;-4.2503,-.5501,.5009;-3.9644,.1763,-.0911;-3.8191,-1.3441,.1221;-.4022,-2.4948,.8002;-.1527,-2.2824,1.7243;1.2299,-.005,-.162;-.1734,-1.6799,.303; 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 3401 GEPOL Volume 2066.5963 GEPOL Surface-area 1521.9412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89672743 2096.27757293 -3564.17430036 -6231.16173903 2666.98743867 -0.15134530 -2926.60584426 1458.70911684 2.00629845 90.999847367000 90.999847367000 181.999694734000 -94.275192671396 -8.210028538980 -102.485221210377 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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H H O H H H 0.681405 -0.422050 -0.419567 -0.419382 -0.795494 0.459669 0.441551 -0.936476 0.462235 -0.924562 0.449884 0.462827 0.452859 -0.920788 0.451653 -0.945624 0.456462 -0.870654 0.469987 0.469156 -0.923583 0.456872 0.455733 -0.911675 0.454347 0.453722 -0.921739 0.451628 0.442020 -0.895019 0.472173 0.470014 -0.930709 0.457933 0.456636 -0.937152 0.458930 0.465882 -0.909450 0.452741 0.460781 -0.953757 0.447832 0.448868 -0.937525 0.458417 0.479907 0.473080 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 4.3186 9.4220 9.4196 9.4194 8.7955 0.5403 0.5584 8.9365 0.5378 8.9246 0.5501 0.5372 0.5471 8.9208 0.5483 8.9456 0.5435 8.8707 0.5300 0.5308 8.9236 0.5431 0.5443 8.9117 0.5457 0.5463 8.9217 0.5484 0.5580 8.8950 0.5278 0.5300 8.9307 0.5421 0.5434 8.9372 0.5411 0.5341 8.9095 0.5473 0.5392 8.9538 0.5522 0.5511 8.9375 0.5416 0.5201 0.5269 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 0.6814 -0.4220 -0.4196 -0.4194 -0.7955 0.4597 0.4416 -0.9365 0.4622 -0.9246 0.4499 0.4628 0.4529 -0.9208 0.4517 -0.9456 0.4565 -0.8707 0.4700 0.4692 -0.9236 0.4569 0.4557 -0.9117 0.4543 0.4537 -0.9217 0.4516 0.4420 -0.8950 0.4722 0.4700 -0.9307 0.4579 0.4566 -0.9372 0.4589 0.4659 -0.9095 0.4527 0.4608 -0.9538 0.4478 0.4489 -0.9375 0.4584 0.4799 0.4731 3.6890 0.9720 0.9848 0.9813 1.8590 0.8193 0.8308 1.6506 0.8140 1.6209 0.8057 0.8091 0.8227 1.6233 0.7875 1.5957 0.8144 1.6831 0.7714 0.7683 1.6206 0.8143 0.8007 1.6237 0.7819 0.8194 1.6114 0.8268 0.8048 1.6961 0.8002 0.7643 1.6082 0.8150 0.8001 1.6408 0.8083 0.8128 1.6327 0.7896 0.8103 1.5871 0.8275 0.8245 1.6509 0.8183 0.7887 0.7967 3.6890 0.9720 0.9848 0.9813 1.8590 0.8193 0.8308 1.6506 0.8140 1.6209 0.8057 0.8091 0.8227 1.6233 0.7875 1.5957 0.8144 1.6831 0.7714 0.7683 1.6206 0.8143 0.8007 1.6237 0.7819 0.8194 1.6114 0.8268 0.8048 1.6961 0.8002 0.7643 1.6082 0.8150 0.8001 1.6408 0.8083 0.8128 1.6327 0.7896 0.8103 1.5871 0.8275 0.8245 1.6509 0.8183 0.7887 0.7967 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9132 0.8789 0.8623 0.9326 0.1110 0.6174 0.1332 0.6392 0.1792 0.6951 0.1365 0.6401 0.6667 0.1242 0.1562 0.1707 0.7389 0.6687 0.1398 0.1544 0.7699 0.1751 0.6885 0.1649 0.7524 0.7595 0.6863 0.7367 0.1285 0.7742 0.6800 0.1387 0.6609 0.7640 0.1463 0.6290 0.7628 0.1357 0.1643 0.6798 0.7340 0.1482 0.6843 0.6336 0.7646 0.6865 0.1455 0.1226 0.6795 0.6785 0.6666 0.6487 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023911107 -1467.753101798133 -1.83309 2.25105 0.41796 1.77145 0.30834 2.07979 21.31504 -21.97047 -0.65543 2.22032 5.64361 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:.2205,-.0275,-1.9129;1.1629,-.813,-2.6084;.4037,1.3198,-2.3102;-1.0717,-.4269,-2.3273;.3258,-.1921,-.4883;-3.3396,-.4426,1.9034;2.7989,-2.5247,1.2555;2.7996,.4485,.4801;2.5273,1.2868,.9236;1.8179,2.6825,1.6473;1.0287,2.2619,2.0135;3.2359,.7105,-.3562;1.4791,3.1291,.84;-2.7502,-.4377,2.699;-2.299,-1.2871,2.6585;3.0884,-1.8803,1.9294;3.0838,-1.0313,1.4462;3.7702,1.1677,-2.0209;3.4071,.4191,-2.5069;3.1397,1.8748,-2.1954;.7079,3.7722,-.6221;-.2199,3.6819,-.3273;.8201,3.0264,-1.2237;2.0056,-3.5533,-.0847;2.1572,-2.9691,-.8346;1.11,-3.3044,.2206;.6795,-1.6185,3.2154;1.5745,-1.7016,2.8136;.4403,-.6961,3.076;-1.8508,3.1312,.2708;-1.5084,2.4506,.9015;-2.3458,3.7556,.8119;-3.3419,1.3822,-1.2755;-2.8473,2.0423,-.7502;-2.6605,.8413,-1.6902;-.8034,1.1661,1.7678;-.4722,.6678,.999;-1.5151,.5967,2.1521;-2.8229,-2.6672,-.5635;-2.4813,-2.2056,-1.3366;-2.0596,-2.6802,.0445;-4.2576,-.5493,.4879;-3.967,.1786,-.1001;-3.8219,-1.3418,.1117;-.4045,-2.4946,.8134;-.1526,-2.2821,1.7372;1.2329,-.0102,-.1508;-.1811,-1.675,.321; 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 2097.2099936070 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 1.910e-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 0.052 sec Total time needed 0.080 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:.2205,-.0275,-1.9129;1.1629,-.813,-2.6084;.4037,1.3198,-2.3102;-1.0717,-.4269,-2.3273;.3258,-.1921,-.4883;-3.3396,-.4426,1.9034;2.7989,-2.5247,1.2555;2.7996,.4485,.4801;2.5273,1.2868,.9236;1.8179,2.6825,1.6473;1.0287,2.2619,2.0135;3.2359,.7105,-.3562;1.4791,3.1291,.84;-2.7502,-.4377,2.699;-2.299,-1.2871,2.6585;3.0884,-1.8803,1.9294;3.0838,-1.0313,1.4462;3.7702,1.1677,-2.0209;3.4071,.4191,-2.5069;3.1397,1.8748,-2.1954;.7079,3.7722,-.6221;-.2199,3.6819,-.3273;.8201,3.0264,-1.2237;2.0056,-3.5533,-.0847;2.1572,-2.9691,-.8346;1.11,-3.3044,.2206;.6795,-1.6185,3.2154;1.5745,-1.7016,2.8136;.4403,-.6961,3.076;-1.8508,3.1312,.2708;-1.5084,2.4506,.9015;-2.3458,3.7556,.8119;-3.3419,1.3822,-1.2755;-2.8473,2.0423,-.7502;-2.6605,.8413,-1.6902;-.8034,1.1661,1.7678;-.4722,.6678,.999;-1.5151,.5967,2.1521;-2.8229,-2.6672,-.5635;-2.4813,-2.2056,-1.3366;-2.0596,-2.6802,.0445;-4.2576,-.5493,.4879;-3.967,.1786,-.1001;-3.8219,-1.3418,.1117;-.4045,-2.4946,.8134;-.1526,-2.2821,1.7372;1.2329,-.0102,-.1508;-.1811,-1.675,.321; 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 3407 GEPOL Volume 2065.4670 GEPOL Surface-area 1521.4294 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89689895 2097.20999361 -3565.10689256 -6233.01422873 2667.90733617 -0.15101481 -2926.63206961 1458.73517066 2.00628060 90.999857989855 90.999857989855 181.999715979710 -94.278450766564 -8.210392742127 -102.488843508691 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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H H O H H H 0.680399 -0.419858 -0.421606 -0.418629 -0.795354 0.459410 0.441966 -0.936263 0.462270 -0.924364 0.449767 0.462782 0.453105 -0.921061 0.451338 -0.945815 0.456413 -0.870960 0.469843 0.469120 -0.924174 0.456862 0.455762 -0.912237 0.454337 0.453953 -0.921358 0.451751 0.442547 -0.895832 0.472545 0.469698 -0.929666 0.457941 0.456690 -0.937589 0.459497 0.465261 -0.909945 0.452692 0.460824 -0.953731 0.447910 0.448707 -0.937442 0.458767 0.480448 0.473279 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 4.3196 9.4199 9.4216 9.4186 8.7954 0.5406 0.5580 8.9363 0.5377 8.9244 0.5502 0.5372 0.5469 8.9211 0.5487 8.9458 0.5436 8.8710 0.5302 0.5309 8.9242 0.5431 0.5442 8.9122 0.5457 0.5460 8.9214 0.5482 0.5575 8.8958 0.5275 0.5303 8.9297 0.5421 0.5433 8.9376 0.5405 0.5347 8.9099 0.5473 0.5392 8.9537 0.5521 0.5513 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0.1463 0.6268 0.7629 0.1357 0.1662 0.6798 0.7354 0.1485 0.6835 0.6354 0.7637 0.6869 0.1452 0.1221 0.6791 0.6789 0.6663 0.6484 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023929401 -1467.753198099458 -1.89176 2.31525 0.42349 1.86232 0.21861 2.08093 21.19987 -21.83771 -0.63784 2.21731 5.63595 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:.2176,-.0276,-1.9195;1.1562,-.8124,-2.6181;.4035,1.3204,-2.3171;-1.0763,-.4227,-2.3307;.3238,-.1931,-.4955;-3.3361,-.4437,1.9076;2.8006,-2.5247,1.265;2.7952,.4469,.4785;2.5229,1.2845,.923;1.8119,2.6791,1.6511;1.0206,2.2557,2.0094;3.2363,.709,-.3552;1.4791,3.1302,.844;-2.746,-.4371,2.7029;-2.2979,-1.2882,2.6667;3.0843,-1.8762,1.9371;3.0794,-1.029,1.451;3.7701,1.1636,-2.0201;3.4003,.4171,-2.504;3.1462,1.8764,-2.1945;.7115,3.7758,-.6202;-.2163,3.6835,-.3266;.8257,3.0328,-1.2249;2.0145,-3.5548,-.0771;2.1744,-2.9738,-.8278;1.1163,-3.3037,.2189;.6694,-1.6144,3.2104;1.5669,-1.6979,2.8144;.4314,-.6923,3.0674;-1.8479,3.1295,.2722;-1.5061,2.4476,.9016;-2.3433,3.7536,.8122;-3.3442,1.3812,-1.2725;-2.8473,2.0404,-.7483;-2.6632,.8409,-1.6889;-.7985,1.1635,1.7673;-.4711,.6653,.997;-1.51,.5959,2.1544;-2.8232,-2.6657,-.5604;-2.4893,-2.2049,-1.3374;-2.0551,-2.6754,.0423;-4.254,-.5484,.4942;-3.9644,.1794,-.0945;-3.8185,-1.3408,.1174;-.4011,-2.497,.8029;-.1567,-2.2795,1.7278;1.2318,-.0116,-.1596;-.18,-1.6758,.3115; 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 2097.2758797393 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 1.909e-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:.2176,-.0276,-1.9195;1.1562,-.8124,-2.6181;.4035,1.3204,-2.3171;-1.0763,-.4227,-2.3307;.3238,-.1931,-.4955;-3.3361,-.4437,1.9076;2.8006,-2.5247,1.265;2.7952,.4469,.4785;2.5229,1.2845,.923;1.8119,2.6791,1.6511;1.0206,2.2557,2.0094;3.2363,.709,-.3552;1.4791,3.1302,.844;-2.746,-.4371,2.7029;-2.2979,-1.2882,2.6667;3.0843,-1.8762,1.9371;3.0794,-1.029,1.451;3.7701,1.1636,-2.0201;3.4003,.4171,-2.504;3.1462,1.8764,-2.1945;.7115,3.7758,-.6202;-.2163,3.6835,-.3266;.8257,3.0328,-1.2249;2.0145,-3.5548,-.0771;2.1744,-2.9738,-.8278;1.1163,-3.3037,.2189;.6694,-1.6144,3.2104;1.5669,-1.6979,2.8144;.4314,-.6923,3.0674;-1.8479,3.1295,.2722;-1.5061,2.4476,.9016;-2.3433,3.7536,.8122;-3.3442,1.3812,-1.2725;-2.8473,2.0404,-.7483;-2.6632,.8409,-1.6889;-.7985,1.1635,1.7673;-.4711,.6653,.997;-1.51,.5959,2.1544;-2.8232,-2.6657,-.5604;-2.4893,-2.2049,-1.3374;-2.0551,-2.6754,.0423;-4.254,-.5484,.4942;-3.9644,.1794,-.0945;-3.8185,-1.3408,.1174;-.4011,-2.497,.8029;-.1567,-2.2795,1.7278;1.2318,-.0116,-.1596;-.18,-1.6758,.3115; 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 3407 GEPOL Volume 2065.2412 GEPOL Surface-area 1521.0590 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89701120 2097.27587974 -3565.17289094 -6233.15677215 2667.98388121 -0.15114517 -2926.64091631 1458.74390511 2.00627465 90.999844984365 90.999844984365 181.999689968729 -94.279426810046 -8.210578457316 -102.490005267363 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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H H O H H H 0.679338 -0.418924 -0.422691 -0.418361 -0.795081 0.459513 0.442119 -0.936111 0.462163 -0.924984 0.449890 0.462904 0.452984 -0.921342 0.451519 -0.945977 0.456364 -0.871178 0.470020 0.469191 -0.923821 0.456877 0.455634 -0.912463 0.454434 0.454174 -0.921610 0.451714 0.442311 -0.895791 0.472525 0.469665 -0.929539 0.457866 0.456671 -0.936906 0.459648 0.465690 -0.910448 0.452695 0.460928 -0.953862 0.447943 0.448748 -0.937205 0.458658 0.480517 0.473590 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 4.3207 9.4189 9.4227 9.4184 8.7951 0.5405 0.5579 8.9361 0.5378 8.9250 0.5501 0.5371 0.5470 8.9213 0.5485 8.9460 0.5436 8.8712 0.5300 0.5308 8.9238 0.5431 0.5444 8.9125 0.5456 0.5458 8.9216 0.5483 0.5577 8.8958 0.5275 0.5303 8.9295 0.5421 0.5433 8.9369 0.5404 0.5343 8.9104 0.5473 0.5391 8.9539 0.5521 0.5513 8.9372 0.5413 0.5195 0.5264 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 0.6793 -0.4189 -0.4227 -0.4184 -0.7951 0.4595 0.4421 -0.9361 0.4622 -0.9250 0.4499 0.4629 0.4530 -0.9213 0.4515 -0.9460 0.4564 -0.8712 0.4700 0.4692 -0.9238 0.4569 0.4556 -0.9125 0.4544 0.4542 -0.9216 0.4517 0.4423 -0.8958 0.4725 0.4697 -0.9295 0.4579 0.4567 -0.9369 0.4596 0.4657 -0.9104 0.4527 0.4609 -0.9539 0.4479 0.4487 -0.9372 0.4587 0.4805 0.4736 3.6917 0.9763 0.9800 0.9823 1.8600 0.8195 0.8306 1.6509 0.8141 1.6202 0.8057 0.8090 0.8227 1.6223 0.7877 1.5953 0.8145 1.6823 0.7715 0.7684 1.6202 0.8144 0.8008 1.6231 0.7819 0.8192 1.6116 0.8267 0.8040 1.6948 0.7999 0.7646 1.6098 0.8150 0.7995 1.6412 0.8076 0.8131 1.6315 0.7901 0.8104 1.5871 0.8275 0.8246 1.6523 0.8179 0.7879 0.7958 3.6917 0.9763 0.9800 0.9823 1.8600 0.8195 0.8306 1.6509 0.8141 1.6202 0.8057 0.8090 0.8227 1.6223 0.7877 1.5953 0.8145 1.6823 0.7715 0.7684 1.6202 0.8144 0.8008 1.6231 0.7819 0.8192 1.6116 0.8267 0.8040 1.6948 0.7999 0.7646 1.6098 0.8150 0.7995 1.6412 0.8076 0.8131 1.6315 0.7901 0.8104 1.5871 0.8275 0.8246 1.6523 0.8179 0.7879 0.7958 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9170 0.8746 0.8643 0.9335 0.1111 0.6170 0.1334 0.6392 0.1796 0.6939 0.1374 0.6407 0.6670 0.1235 0.1560 0.1701 0.7391 0.6685 0.1394 0.1546 0.7698 0.1742 0.6891 0.1651 0.7521 0.7595 0.6858 0.7368 0.1291 0.7741 0.6785 0.1398 0.6607 0.7648 0.1460 0.6270 0.7629 0.1356 0.1659 0.6800 0.7353 0.1487 0.6836 0.6348 0.7639 0.6857 0.1455 0.1234 0.6789 0.6786 0.6666 0.6477 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023932171 -1467.753238812818 -1.85277 2.28631 0.43354 1.85434 0.22592 2.08026 21.24931 -21.89758 -0.64827 2.22165 5.64698 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4174,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7922,1.1596,1.7654;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2488,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; 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 2097.5833395209 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 1.907e-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 0.045 sec Total time needed 0.073 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4174,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7922,1.1596,1.7654;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2488,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; 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 3403 GEPOL Volume 2064.7193 GEPOL Surface-area 1520.0555 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89721810 2097.58333952 -3565.48055762 -6233.77526335 2668.29470573 -0.15141076 -2926.64532895 1458.74811085 2.00627189 90.999822539697 90.999822539697 181.999645079394 -94.279989769029 -8.210875732007 -102.490865501036 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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H H O H H H 0.678615 -0.417277 -0.424842 -0.417907 -0.794975 0.459666 0.442319 -0.935761 0.461929 -0.925975 0.450111 0.463017 0.452605 -0.921744 0.451735 -0.946083 0.456231 -0.871406 0.470225 0.469289 -0.923418 0.456876 0.455380 -0.912676 0.454567 0.454484 -0.921977 0.451531 0.441978 -0.895991 0.472716 0.469610 -0.929180 0.457751 0.456711 -0.935909 0.459964 0.466401 -0.911344 0.452560 0.461164 -0.954258 0.447966 0.448885 -0.937081 0.458563 0.480695 0.474259 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 4.3214 9.4173 9.4248 9.4179 8.7950 0.5403 0.5577 8.9358 0.5381 8.9260 0.5499 0.5370 0.5474 8.9217 0.5483 8.9461 0.5438 8.8714 0.5298 0.5307 8.9234 0.5431 0.5446 8.9127 0.5454 0.5455 8.9220 0.5485 0.5580 8.8960 0.5273 0.5304 8.9292 0.5422 0.5433 8.9359 0.5400 0.5336 8.9113 0.5474 0.5388 8.9543 0.5520 0.5511 8.9371 0.5414 0.5193 0.5257 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 0.6786 -0.4173 -0.4248 -0.4179 -0.7950 0.4597 0.4423 -0.9358 0.4619 -0.9260 0.4501 0.4630 0.4526 -0.9217 0.4517 -0.9461 0.4562 -0.8714 0.4702 0.4693 -0.9234 0.4569 0.4554 -0.9127 0.4546 0.4545 -0.9220 0.4515 0.4420 -0.8960 0.4727 0.4696 -0.9292 0.4578 0.4567 -0.9359 0.4600 0.4664 -0.9113 0.4526 0.4612 -0.9543 0.4480 0.4489 -0.9371 0.4586 0.4807 0.4743 3.6928 0.9786 0.9767 0.9828 1.8602 0.8194 0.8305 1.6514 0.8144 1.6191 0.8063 0.8089 0.8230 1.6219 0.7872 1.5952 0.8146 1.6820 0.7714 0.7682 1.6203 0.8144 0.8008 1.6230 0.7815 0.8189 1.6111 0.8269 0.8049 1.6943 0.7996 0.7647 1.6104 0.8150 0.7995 1.6440 0.8073 0.8125 1.6306 0.7900 0.8105 1.5867 0.8275 0.8245 1.6531 0.8179 0.7877 0.7951 3.6928 0.9786 0.9767 0.9828 1.8602 0.8194 0.8305 1.6514 0.8144 1.6191 0.8063 0.8089 0.8230 1.6219 0.7872 1.5952 0.8146 1.6820 0.7714 0.7682 1.6203 0.8144 0.8008 1.6230 0.7815 0.8189 1.6111 0.8269 0.8049 1.6943 0.7996 0.7647 1.6104 0.8150 0.7995 1.6440 0.8073 0.8125 1.6306 0.7900 0.8105 1.5867 0.8275 0.8245 1.6531 0.8179 0.7877 0.7951 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9197 0.8729 0.8651 0.9335 0.1107 0.6165 0.1347 0.6384 0.1802 0.6934 0.1378 0.6413 0.6668 0.1233 0.1565 0.1698 0.7370 0.6694 0.1395 0.1540 0.7700 0.1743 0.6894 0.1652 0.7517 0.7596 0.6859 0.7379 0.1289 0.7744 0.6778 0.1401 0.6608 0.7640 0.1454 0.6269 0.7630 0.1353 0.1656 0.6803 0.7351 0.1491 0.6834 0.6339 0.7642 0.6834 0.1461 0.1258 0.6785 0.6778 0.6672 0.6458 0 1 0 2 0 3 0 4 4 36 4 46 4 47 5 13 5 41 6 15 6 23 7 8 7 11 7 16 7 46 8 9 9 10 9 12 11 17 12 20 13 14 13 37 15 16 15 27 17 18 17 19 20 21 20 22 21 29 23 24 23 25 25 44 26 27 26 28 26 45 29 30 29 31 29 33 30 35 32 33 32 34 32 42 35 36 35 37 38 39 38 40 38 43 40 44 41 42 41 43 44 45 44 47 -0.023945199 -1467.753255762328 -1.78731 2.24016 0.45285 1.83433 0.23118 2.06551 21.33313 -21.98775 -0.65462 2.21358 5.62647 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4174,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7922,1.1596,1.7654;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2488,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; 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 2097.5833395209 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 1.907e-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 0.046 sec Total time needed 0.073 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4174,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7922,1.1596,1.7654;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2488,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; 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 3403 GEPOL Volume 2064.7193 GEPOL Surface-area 1520.0555 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89721628 2097.58333952 -3565.48055581 -6233.77512841 2668.29457260 -0.15141134 -2926.64521300 1458.74799672 2.00627197 90.999822542999 90.999822542999 181.999645085998 -94.279987311423 -8.210875899561 -102.490863210985 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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