Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8783,2.7855,1.6126;-1.3468,-.7858,1.2593;-2.5798,-1.4186,-.8802;2.6092,.5234,.539;3.5782,.6079,.6893;1.6929,-1.4561,2.1435;.8173,-1.1684,2.4779;2.3031,-.2084,1.128;2.2526,-1.5124,2.9245;-1.4241,-.7588,.2794;-.6636,-1.2832,-.0528;-2.9694,-1.7922,-1.7001;-3.9251,-1.751,-1.5859;-1.8123,-.3631,-3.7057;-1.3524,-1.0429,-4.2108;-.0483,2.2563,2.6836;-.0414,1.1184,-2.6335;-.7486,.5154,-3.0733;-.4546,1.4701,-1.7631;1.8455,-.3291,-1.904;2.1894,.0443,-1.056;1.4093,-1.1619,-1.6187;-.7753,2.0145,3.2861;-1.5742,2.2965,2.7954;.7711,.5083,-2.3421;1.0283,2.5423,1.2058;1.4438,3.3828,.9889;1.6909,1.8388,.9881;.5158,-2.4166,-.7935;.9672,-2.869,-.073;-.0983,-3.0787,-1.1976;-1.0444,1.8056,-.3929;-.2876,2.1242,.1547;-1.1943,.8705,-.097;5.2907,.7497,.9372;5.6827,.8263,.0605;5.4305,1.6194,1.3275;-.8057,-.6083,2.9016;-.8121,.3661,3.103;-1.2767,-1.0412,3.6205;-1.3486,-4.0426,-1.8499;-2.0402,-3.3503,-1.8445;-2.8123,3.7465,1.6131;-1.5911,-4.6221,-1.1192;-2.3706,2.5163,.8271;-2.2793,-.857,-2.992; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1455.6429043725 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 2.369e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.047 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8783,2.7855,1.6126;-1.3468,-.7858,1.2593;-2.5798,-1.4186,-.8802;2.6092,.5234,.539;3.5782,.6079,.6893;1.6929,-1.4561,2.1435;.8173,-1.1684,2.4779;2.3031,-.2084,1.128;2.2526,-1.5124,2.9245;-1.4241,-.7588,.2794;-.6636,-1.2832,-.0528;-2.9694,-1.7922,-1.7001;-3.9251,-1.751,-1.5859;-1.8123,-.3631,-3.7057;-1.3524,-1.0429,-4.2108;-.0483,2.2563,2.6836;-.0414,1.1184,-2.6335;-.7486,.5154,-3.0733;-.4546,1.4701,-1.7631;1.8455,-.3291,-1.904;2.1894,.0443,-1.056;1.4093,-1.1619,-1.6187;-.7753,2.0145,3.2861;-1.5742,2.2965,2.7954;.7711,.5083,-2.3421;1.0283,2.5423,1.2058;1.4438,3.3828,.9889;1.6909,1.8388,.9881;.5158,-2.4166,-.7935;.9672,-2.869,-.073;-.0983,-3.0787,-1.1976;-1.0444,1.8056,-.3929;-.2876,2.1242,.1547;-1.1943,.8705,-.097;5.2907,.7497,.9372;5.6827,.8263,.0605;5.4305,1.6194,1.3275;-.8057,-.6083,2.9016;-.8121,.3661,3.103;-1.2767,-1.0412,3.6205;-1.3486,-4.0426,-1.8499;-2.0402,-3.3503,-1.8445;-2.8123,3.7465,1.6131;-1.5911,-4.6221,-1.1192;-2.3706,2.5163,.8271;-2.2793,-.857,-2.992; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3265 GEPOL Volume 1722.6733 GEPOL Surface-area 1346.0705 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79454515 1455.64290437 -2600.43744952 -4462.11802335 1861.68057383 -0.16352004 -2282.22218352 1137.42763837 2.00647681 75.000017748057 75.000017748057 150.000035496114 -75.197917945465 -6.719194333412 -81.917112278876 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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11 41 11 45 13 14 13 17 13 45 15 22 15 25 16 17 16 18 16 24 18 31 19 20 19 21 19 24 21 28 22 23 22 38 25 26 25 27 25 32 28 29 28 30 30 40 31 32 31 33 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020454255 -1144.671232421035 1.09633 0.20266 1.29899 -0.57360 0.00016 -0.57344 2.39604 -1.12129 1.27475 1.90819 4.85023 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8799,2.7872,1.6111;-1.3459,-.7863,1.26;-2.5806,-1.4173,-.8796;2.6105,.522,.5412;3.5793,.6083,.6905;1.6962,-1.4545,2.1491;.8187,-1.1695,2.48;2.3053,-.2087,1.1314;2.2543,-1.5037,2.931;-1.4231,-.7594,.2801;-.6634,-1.2848,-.0518;-2.9704,-1.7911,-1.6991;-3.9257,-1.7543,-1.5843;-1.8123,-.3622,-3.7043;-1.354,-1.0395,-4.2142;-.0504,2.2567,2.6811;-.0409,1.1187,-2.6333;-.7467,.5149,-3.0728;-.4558,1.4707,-1.7641;1.8451,-.3289,-1.9019;2.1893,.0418,-1.0526;1.409,-1.1626,-1.6199;-.7769,2.0151,3.2846;-1.5765,2.2959,2.7947;.7717,.5103,-2.3397;1.0284,2.5424,1.2052;1.4447,3.3827,.9891;1.6908,1.8386,.9879;.5145,-2.4196,-.7953;.9677,-2.8765,-.0795;-.1001,-3.0785,-1.2023;-1.0443,1.8059,-.3932;-.2867,2.1237,.1538;-1.1944,.8709,-.0976;5.292,.7505,.936;5.6795,.8266,.0578;5.432,1.6194,1.3271;-.8044,-.6089,2.9025;-.8095,.3655,3.1033;-1.2762,-1.0406,3.6216;-1.351,-4.0413,-1.8515;-2.0413,-3.3489,-1.845;-2.8124,3.7473,1.6116;-1.5928,-4.6233,-1.1234;-2.3716,2.515,.8276;-2.2785,-.8583,-2.9921; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1455.4736547698 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 2.369e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8799,2.7872,1.6111;-1.3459,-.7863,1.26;-2.5806,-1.4173,-.8796;2.6105,.522,.5412;3.5793,.6083,.6905;1.6962,-1.4545,2.1491;.8187,-1.1695,2.48;2.3053,-.2087,1.1314;2.2543,-1.5037,2.931;-1.4231,-.7594,.2801;-.6634,-1.2848,-.0518;-2.9704,-1.7911,-1.6991;-3.9257,-1.7543,-1.5843;-1.8123,-.3622,-3.7043;-1.354,-1.0395,-4.2142;-.0504,2.2567,2.6811;-.0409,1.1187,-2.6333;-.7467,.5149,-3.0728;-.4558,1.4707,-1.7641;1.8451,-.3289,-1.9019;2.1893,.0418,-1.0526;1.409,-1.1626,-1.6199;-.7769,2.0151,3.2846;-1.5765,2.2959,2.7947;.7717,.5103,-2.3397;1.0284,2.5424,1.2052;1.4447,3.3827,.9891;1.6908,1.8386,.9879;.5145,-2.4196,-.7953;.9677,-2.8765,-.0795;-.1001,-3.0785,-1.2023;-1.0443,1.8059,-.3932;-.2867,2.1237,.1538;-1.1944,.8709,-.0976;5.292,.7505,.936;5.6795,.8266,.0578;5.432,1.6194,1.3271;-.8044,-.6089,2.9025;-.8095,.3655,3.1033;-1.2762,-1.0406,3.6216;-1.351,-4.0413,-1.8515;-2.0413,-3.3489,-1.845;-2.8124,3.7473,1.6116;-1.5928,-4.6233,-1.1234;-2.3716,2.515,.8276;-2.2785,-.8583,-2.9921; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3266 GEPOL Volume 1722.5371 GEPOL Surface-area 1346.1859 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.79451076 1455.47365477 -2600.26816553 -4461.77996924 1861.51180371 -0.16346250 -2282.24001142 1137.44550067 2.00646098 75.000016257441 75.000016257441 150.000032514882 -75.200171356522 -6.719287118729 -81.919458475251 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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6 37 9 10 9 33 10 28 11 12 11 41 11 45 13 14 13 17 13 45 15 22 15 25 16 17 16 18 16 24 18 31 19 20 19 21 19 24 21 28 22 23 22 38 25 26 25 27 25 32 28 29 28 30 30 40 31 32 31 33 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020446969 -1144.671275459500 1.09522 0.20288 1.29810 -0.58172 0.00240 -0.57932 2.38077 -1.12270 1.25806 1.89826 4.82500 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8833,2.7888,1.6067;-1.3415,-.7898,1.2615;-2.5825,-1.4179,-.877;2.6141,.5187,.547;3.5826,.6071,.6939;1.7048,-1.4484,2.1664;.8271,-1.1613,2.4929;2.3101,-.2103,1.1392;2.2626,-1.4865,2.9485;-1.4196,-.763,.2819;-.6612,-1.2896,-.0507;-2.9737,-1.7881,-1.6968;-3.9285,-1.7584,-1.5808;-1.8131,-.3595,-3.7024;-1.3571,-1.0342,-4.2176;-.0536,2.257,2.6754;-.0379,1.1194,-2.6334;-.745,.5203,-3.0753;-.4532,1.4717,-1.765;1.8455,-.3282,-1.8953;2.1865,.0408,-1.0438;1.4107,-1.164,-1.6193;-.7794,2.0161,3.2803;-1.5797,2.2981,2.7927;.7706,.507,-2.3385;1.028,2.5418,1.2031;1.4463,3.3815,.9883;1.6909,1.8376,.9897;.5125,-2.4301,-.8026;.9687,-2.8941,-.0941;-.1062,-3.0832,-1.2106;-1.0451,1.8049,-.3942;-.2886,2.1246,.1532;-1.1926,.8701,-.0981;5.2953,.7536,.9317;5.6756,.8279,.0508;5.4359,1.6208,1.3246;-.8008,-.6108,2.9056;-.8139,.3642,3.1015;-1.2734,-1.0416,3.6246;-1.3594,-4.0392,-1.8602;-2.0466,-3.3456,-1.8514;-2.8178,3.7481,1.61;-1.5986,-4.6254,-1.1358;-2.3746,2.5161,.8245;-2.2778,-.8554,-2.9901; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1454.8107576562 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 2.367e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.036 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8833,2.7888,1.6067;-1.3415,-.7898,1.2615;-2.5825,-1.4179,-.877;2.6141,.5187,.547;3.5826,.6071,.6939;1.7048,-1.4484,2.1664;.8271,-1.1613,2.4929;2.3101,-.2103,1.1392;2.2626,-1.4865,2.9485;-1.4196,-.763,.2819;-.6612,-1.2896,-.0507;-2.9737,-1.7881,-1.6968;-3.9285,-1.7584,-1.5808;-1.8131,-.3595,-3.7024;-1.3571,-1.0342,-4.2176;-.0536,2.257,2.6754;-.0379,1.1194,-2.6334;-.745,.5203,-3.0753;-.4532,1.4717,-1.765;1.8455,-.3282,-1.8953;2.1865,.0408,-1.0438;1.4107,-1.164,-1.6193;-.7794,2.0161,3.2803;-1.5797,2.2981,2.7927;.7706,.507,-2.3385;1.028,2.5418,1.2031;1.4463,3.3815,.9883;1.6909,1.8376,.9897;.5125,-2.4301,-.8026;.9687,-2.8941,-.0941;-.1062,-3.0832,-1.2106;-1.0451,1.8049,-.3942;-.2886,2.1246,.1532;-1.1926,.8701,-.0981;5.2953,.7536,.9317;5.6756,.8279,.0508;5.4359,1.6208,1.3246;-.8008,-.6108,2.9056;-.8139,.3642,3.1015;-1.2734,-1.0416,3.6246;-1.3594,-4.0392,-1.8602;-2.0466,-3.3456,-1.8514;-2.8178,3.7481,1.61;-1.5986,-4.6254,-1.1358;-2.3746,2.5161,.8245;-2.2778,-.8554,-2.9901; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3268 GEPOL Volume 1722.5127 GEPOL Surface-area 1346.6311 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79436068 1454.81075766 -2599.60511834 -4460.46071803 1860.85559969 -0.16337487 -2282.25010249 1137.45574181 2.00645178 75.000017046136 75.000017046136 150.000034092271 -75.202351497750 -6.719269135136 -81.921620632886 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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6 37 9 10 9 33 10 28 11 12 11 41 11 45 13 14 13 17 13 45 15 22 15 25 16 17 16 18 16 24 18 31 19 20 19 21 19 24 21 28 22 23 22 38 25 26 25 27 25 32 28 29 28 30 30 40 31 32 31 33 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020421423 -1144.671317117588 1.08325 0.20231 1.28556 -0.58152 0.01034 -0.57118 2.36464 -1.12636 1.23829 1.87410 4.76359 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8873,2.7901,1.6031;-1.3381,-.7921,1.2626;-2.5836,-1.4175,-.8754;2.6155,.5163,.5504;3.5841,.6067,.6953;1.7121,-1.4448,2.1794;.8314,-1.1608,2.5012;2.3129,-.2105,1.1461;2.2687,-1.4708,2.9633;-1.4164,-.7656,.283;-.6591,-1.2933,-.0496;-2.9759,-1.7854,-1.6956;-3.9307,-1.76,-1.5778;-1.8142,-.3567,-3.7025;-1.3611,-1.03,-4.222;-.0567,2.2578,2.6717;-.0365,1.1197,-2.6327;-.7418,.5168,-3.0714;-.4528,1.4732,-1.7655;1.8453,-.3287,-1.8909;2.1871,.0368,-1.038;1.41,-1.1653,-1.6189;-.7822,2.0174,3.2771;-1.5829,2.2973,2.7892;.7737,.5114,-2.3346;1.0278,2.5411,1.2023;1.4471,3.3805,.9881;1.6908,1.8368,.9908;.5121,-2.4373,-.8058;.9705,-2.9079,-.103;-.1095,-3.0865,-1.2165;-1.0455,1.8047,-.3943;-.2886,2.1243,.1525;-1.1922,.8699,-.0986;5.2975,.7553,.9279;5.6728,.83,.0449;5.4392,1.622,1.3217;-.7989,-.6113,2.9074;-.81,.3636,3.1028;-1.272,-1.0407,3.627;-1.3655,-4.0373,-1.8687;-2.052,-3.3429,-1.8557;-2.8217,3.7496,1.6078;-1.6033,-4.628,-1.1475;-2.3774,2.5171,.8218;-2.2795,-.8537,-2.9916; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1454.2489301644 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 2.371e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8873,2.7901,1.6031;-1.3381,-.7921,1.2626;-2.5836,-1.4175,-.8754;2.6155,.5163,.5504;3.5841,.6067,.6953;1.7121,-1.4448,2.1794;.8314,-1.1608,2.5012;2.3129,-.2105,1.1461;2.2687,-1.4708,2.9633;-1.4164,-.7656,.283;-.6591,-1.2933,-.0496;-2.9759,-1.7854,-1.6956;-3.9307,-1.76,-1.5778;-1.8142,-.3567,-3.7025;-1.3611,-1.03,-4.222;-.0567,2.2578,2.6717;-.0365,1.1197,-2.6327;-.7418,.5168,-3.0714;-.4528,1.4732,-1.7655;1.8453,-.3287,-1.8909;2.1871,.0368,-1.038;1.41,-1.1653,-1.6189;-.7822,2.0174,3.2771;-1.5829,2.2973,2.7892;.7737,.5114,-2.3346;1.0278,2.5411,1.2023;1.4471,3.3805,.9881;1.6908,1.8368,.9908;.5121,-2.4373,-.8058;.9705,-2.9079,-.103;-.1095,-3.0865,-1.2165;-1.0455,1.8047,-.3943;-.2886,2.1243,.1525;-1.1922,.8699,-.0986;5.2975,.7553,.9279;5.6728,.83,.0449;5.4392,1.622,1.3217;-.7989,-.6113,2.9074;-.81,.3636,3.1028;-1.272,-1.0407,3.627;-1.3655,-4.0373,-1.8687;-2.052,-3.3429,-1.8557;-2.8217,3.7496,1.6078;-1.6033,-4.628,-1.1475;-2.3774,2.5171,.8218;-2.2795,-.8537,-2.9916; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3273 GEPOL Volume 1722.8105 GEPOL Surface-area 1346.9528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79427226 1454.24893016 -2599.04320242 -4459.36032150 1860.31711907 -0.16345332 -2282.25209419 1137.45782193 2.00644987 75.000013097534 75.000013097534 150.000026195067 -75.202444498308 -6.719114080132 -81.921558578441 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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33 10 28 11 12 11 41 11 45 13 14 13 17 13 45 15 22 15 25 16 17 16 18 16 24 18 31 19 20 19 21 19 24 21 28 22 23 22 38 25 26 25 27 25 32 28 29 28 30 30 40 31 32 31 33 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020401694 -1144.671342647862 1.08403 0.20246 1.28649 -0.58600 0.01486 -0.57114 2.35897 -1.12840 1.23057 1.86964 4.75225 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8888,2.7901,1.6024;-1.3371,-.7927,1.2628;-2.5835,-1.4167,-.8754;2.6151,.5161,.5509;3.5841,.6065,.6952;1.7133,-1.445,2.1811;.8322,-1.1615,2.5029;2.3133,-.2105,1.1478;2.2701,-1.469,2.9651;-1.4154,-.7664,.2833;-.6582,-1.2941,-.0494;-2.9758,-1.7852,-1.6955;-3.9307,-1.7584,-1.5773;-1.8148,-.3557,-3.703;-1.3621,-1.0297,-4.2218;-.0572,2.258,2.6717;-.036,1.1196,-2.6319;-.7421,.5194,-3.0736;-.4534,1.4718,-1.7645;1.8452,-.3295,-1.8896;2.1867,.0369,-1.0371;1.4106,-1.1663,-1.6168;-.7829,2.0177,3.2767;-1.5834,2.297,2.788;.7729,.509,-2.3343;1.028,2.5407,1.203;1.4466,3.3803,.9884;1.6909,1.8366,.9904;.513,-2.4381,-.8044;.9699,-2.9093,-.1007;-.1081,-3.0873,-1.2169;-1.0454,1.8045,-.3936;-.2878,2.1232,.1529;-1.1926,.8696,-.0982;5.2978,.7555,.9265;5.6735,.8313,.0434;5.4398,1.6227,1.3195;-.7984,-.6108,2.9077;-.8096,.3641,3.1031;-1.2715,-1.0403,3.6274;-1.3658,-4.0368,-1.8714;-2.0528,-3.3419,-1.8581;-2.8223,3.7499,1.6057;-1.6058,-4.6277,-1.1506;-2.3785,2.5167,.8212;-2.2799,-.8526,-2.9917; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1454.1709090391 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 2.372e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8888,2.7901,1.6024;-1.3371,-.7927,1.2628;-2.5835,-1.4167,-.8754;2.6151,.5161,.5509;3.5841,.6065,.6952;1.7133,-1.445,2.1811;.8322,-1.1615,2.5029;2.3133,-.2105,1.1478;2.2701,-1.469,2.9651;-1.4154,-.7664,.2833;-.6582,-1.2941,-.0494;-2.9758,-1.7852,-1.6955;-3.9307,-1.7584,-1.5773;-1.8148,-.3557,-3.703;-1.3621,-1.0297,-4.2218;-.0572,2.258,2.6717;-.036,1.1196,-2.6319;-.7421,.5194,-3.0736;-.4534,1.4718,-1.7645;1.8452,-.3295,-1.8896;2.1867,.0369,-1.0371;1.4106,-1.1663,-1.6168;-.7829,2.0177,3.2767;-1.5834,2.297,2.788;.7729,.509,-2.3343;1.028,2.5407,1.203;1.4466,3.3803,.9884;1.6909,1.8366,.9904;.513,-2.4381,-.8044;.9699,-2.9093,-.1007;-.1081,-3.0873,-1.2169;-1.0454,1.8045,-.3936;-.2878,2.1232,.1529;-1.1926,.8696,-.0982;5.2978,.7555,.9265;5.6735,.8313,.0434;5.4398,1.6227,1.3195;-.7984,-.6108,2.9077;-.8096,.3641,3.1031;-1.2715,-1.0403,3.6274;-1.3658,-4.0368,-1.8714;-2.0528,-3.3419,-1.8581;-2.8223,3.7499,1.6057;-1.6058,-4.6277,-1.1506;-2.3785,2.5167,.8212;-2.2799,-.8526,-2.9917; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3274 GEPOL Volume 1722.9413 GEPOL Surface-area 1347.0832 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79428798 1454.17090904 -2598.96519702 -4459.20756147 1860.24236445 -0.16347265 -2282.24106082 1137.44677284 2.00645966 75.000014981995 75.000014981995 150.000029963989 -75.201121841468 -6.719016552652 -81.920138394120 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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8 6 37 9 10 9 33 10 28 11 12 11 41 11 45 13 14 13 17 13 45 15 22 15 25 16 17 16 18 16 24 18 31 19 20 19 21 19 24 21 28 22 23 22 38 25 26 25 27 25 32 28 29 28 30 30 40 31 32 31 33 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020399780 -1144.671354714494 1.08059 0.20281 1.28340 -0.58346 0.01538 -0.56808 2.35365 -1.12824 1.22541 1.86319 4.73584 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8888,2.7901,1.6024;-1.3371,-.7927,1.2628;-2.5835,-1.4167,-.8754;2.6151,.5161,.5509;3.5841,.6065,.6952;1.7133,-1.445,2.1811;.8322,-1.1615,2.5029;2.3133,-.2105,1.1478;2.2701,-1.469,2.9651;-1.4154,-.7664,.2833;-.6582,-1.2941,-.0494;-2.9758,-1.7852,-1.6955;-3.9307,-1.7584,-1.5773;-1.8148,-.3557,-3.703;-1.3621,-1.0297,-4.2218;-.0572,2.258,2.6717;-.036,1.1196,-2.6319;-.7421,.5194,-3.0736;-.4534,1.4718,-1.7645;1.8452,-.3295,-1.8896;2.1867,.0369,-1.0371;1.4106,-1.1663,-1.6168;-.7829,2.0177,3.2767;-1.5834,2.297,2.788;.7729,.509,-2.3343;1.028,2.5407,1.203;1.4466,3.3803,.9884;1.6909,1.8366,.9904;.513,-2.4381,-.8044;.9699,-2.9093,-.1007;-.1081,-3.0873,-1.2169;-1.0454,1.8045,-.3936;-.2878,2.1232,.1529;-1.1926,.8696,-.0982;5.2978,.7555,.9265;5.6735,.8313,.0434;5.4398,1.6227,1.3195;-.7984,-.6108,2.9077;-.8096,.3641,3.1031;-1.2715,-1.0403,3.6274;-1.3658,-4.0368,-1.8714;-2.0528,-3.3419,-1.8581;-2.8223,3.7499,1.6057;-1.6058,-4.6277,-1.1506;-2.3785,2.5167,.8212;-2.2799,-.8526,-2.9917; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1454.1709090391 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 2.372e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-2.8888,2.7901,1.6024;-1.3371,-.7927,1.2628;-2.5835,-1.4167,-.8754;2.6151,.5161,.5509;3.5841,.6065,.6952;1.7133,-1.445,2.1811;.8322,-1.1615,2.5029;2.3133,-.2105,1.1478;2.2701,-1.469,2.9651;-1.4154,-.7664,.2833;-.6582,-1.2941,-.0494;-2.9758,-1.7852,-1.6955;-3.9307,-1.7584,-1.5773;-1.8148,-.3557,-3.703;-1.3621,-1.0297,-4.2218;-.0572,2.258,2.6717;-.036,1.1196,-2.6319;-.7421,.5194,-3.0736;-.4534,1.4718,-1.7645;1.8452,-.3295,-1.8896;2.1867,.0369,-1.0371;1.4106,-1.1663,-1.6168;-.7829,2.0177,3.2767;-1.5834,2.297,2.788;.7729,.509,-2.3343;1.028,2.5407,1.203;1.4466,3.3803,.9884;1.6909,1.8366,.9904;.513,-2.4381,-.8044;.9699,-2.9093,-.1007;-.1081,-3.0873,-1.2169;-1.0454,1.8045,-.3936;-.2878,2.1232,.1529;-1.1926,.8696,-.0982;5.2978,.7555,.9265;5.6735,.8313,.0434;5.4398,1.6227,1.3195;-.7984,-.6108,2.9077;-.8096,.3641,3.1031;-1.2715,-1.0403,3.6274;-1.3658,-4.0368,-1.8714;-2.0528,-3.3419,-1.8581;-2.8223,3.7499,1.6057;-1.6058,-4.6277,-1.1506;-2.3785,2.5167,.8212;-2.2799,-.8526,-2.9917; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3274 GEPOL Volume 1722.9413 GEPOL Surface-area 1347.0832 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79432062 1454.17090904 -2598.96522966 -4459.20929601 1860.24406635 -0.16347260 -2282.24323282 1137.44891220 2.00645779 75.000014980306 75.000014980306 150.000029960613 -75.201181134821 -6.719018476360 -81.920199611182 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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