Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1118,.4181,3.1734;-.5103,1.7502,2.953;1.301,.3814,3.2156;-.596,-.0047,4.4248;-.6319,-.3961,2.0953;-.3783,-1.3411,2.1574;-1.1425,-3.3705,-1.7867;-3.7288,-.7895,2.6151;.0668,-3.5766,2.9268;-1.0112,1.4235,-.3683;-2.1406,-3.1426,-1.5454;-2.2971,-3.2665,-.5322;-4.2035,.933,-.2007;-3.9551,.3487,.5436;-2.2777,-2.144,-1.7539;-3.8533,.4658,-.9725;-.1556,-3.1287,2.1044;.5235,-3.4041,1.447;-3.3018,-.811,1.752;-2.361,-.5794,1.9238;-.5507,.5625,-.4863;-.5238,.1763,.4146;-2.5915,-3.4012,.9308;-1.7222,-3.4199,1.3878;-2.973,-2.5427,1.2045;-1.1943,2.5654,-3.4483;-1.9154,2.5087,-2.8135;-.4302,2.8747,-2.9183;.2056,-3.6522,-2.1954;.5164,-2.8762,-2.7327;.7722,-3.6606,-1.3932;1.9188,.0237,-1.5155;1.0526,.3538,-1.1939;2.4681,.8206,-1.7135;1.0294,-1.5327,-3.6056;.2546,-1.0339,-3.9221;1.4107,-.9658,-2.9036;1.6404,-3.6417,.1537;2.2784,-4.3505,.29;2.134,-2.8002,.2944;.9056,3.5846,-1.9894;.9439,4.5225,-2.2045;.8705,3.5489,-1.0029;1.0926,3.5278,.7145;2.0245,3.237,.8018;.5745,2.8439,1.1504;4.3566,.5285,2.1075;3.8772,-.1406,1.5792;3.8223,.6136,2.9043;2.6874,-1.207,.702;1.9774,-.9724,1.3122;2.458,-.72,-.1338;-2.1607,2.7405,-.0224;-1.9948,2.8739,.9158;-2.9488,2.1517,-.0556;3.7267,2.7487,.7411;4.3335,3.4413,1.0207;3.974,1.9455,1.2627;3.373,2.2565,-1.9736;3.62,2.4388,-1.046;2.5839,2.813,-2.1121;-2.4267,-.6747,-2.0131;-2.1028,-.4729,-2.9206;-1.7536,-.256,-1.4246;-1.2018,.0339,-4.3279;-1.124,.986,-4.0721;-1.6751,.0191,-5.166; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3391.5045072935 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 1.913e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.144 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1118,.4181,3.1734;-.5103,1.7502,2.953;1.301,.3814,3.2156;-.596,-.0047,4.4248;-.6319,-.3961,2.0953;-.3783,-1.3411,2.1574;-1.1425,-3.3705,-1.7867;-3.7288,-.7895,2.6151;.0668,-3.5766,2.9268;-1.0112,1.4235,-.3683;-2.1406,-3.1426,-1.5454;-2.2971,-3.2665,-.5322;-4.2035,.933,-.2007;-3.9551,.3487,.5436;-2.2777,-2.144,-1.7539;-3.8533,.4658,-.9725;-.1556,-3.1287,2.1044;.5235,-3.4041,1.447;-3.3018,-.811,1.752;-2.361,-.5794,1.9238;-.5507,.5625,-.4863;-.5238,.1763,.4146;-2.5915,-3.4012,.9308;-1.7222,-3.4199,1.3878;-2.973,-2.5427,1.2045;-1.1943,2.5654,-3.4483;-1.9154,2.5087,-2.8135;-.4302,2.8747,-2.9183;.2056,-3.6522,-2.1954;.5164,-2.8762,-2.7327;.7722,-3.6606,-1.3932;1.9188,.0237,-1.5155;1.0526,.3538,-1.1939;2.4681,.8206,-1.7135;1.0294,-1.5327,-3.6056;.2546,-1.0339,-3.9221;1.4107,-.9658,-2.9036;1.6404,-3.6417,.1537;2.2784,-4.3505,.29;2.134,-2.8002,.2944;.9056,3.5846,-1.9894;.9439,4.5225,-2.2045;.8705,3.5489,-1.0029;1.0926,3.5278,.7145;2.0245,3.237,.8018;.5745,2.8439,1.1504;4.3566,.5285,2.1075;3.8772,-.1406,1.5792;3.8223,.6136,2.9043;2.6874,-1.207,.702;1.9774,-.9724,1.3122;2.458,-.72,-.1338;-2.1607,2.7405,-.0224;-1.9948,2.8739,.9158;-2.9488,2.1517,-.0556;3.7267,2.7487,.7411;4.3335,3.4413,1.0207;3.974,1.9455,1.2627;3.373,2.2565,-1.9736;3.62,2.4388,-1.046;2.5839,2.813,-2.1121;-2.4267,-.6747,-2.0131;-2.1028,-.4729,-2.9206;-1.7536,-.256,-1.4246;-1.2018,.0339,-4.3279;-1.124,.986,-4.0721;-1.6751,.0191,-5.166; 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 4714 GEPOL Volume 2729.5096 GEPOL Surface-area 2002.5850 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11611443 3391.50450729 -5317.62062173 -9428.53470892 4110.91408719 -0.14771276 -3840.02647511 1913.91036068 2.00637739 121.000016143175 121.000016143175 242.000032286349 -124.385296197826 -10.914471521565 -135.299767719391 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.8951 0.9467 0.8715 0.6375 0.1405 0.1335 0.1247 0.5057 0.2644 0.7619 0.7573 0.6484 0.1523 0.5346 0.5426 0.2419 0.6834 0.7336 0.1610 0.1289 0.2290 0.6362 0.1387 0.1518 0.6310 0.1277 0.6499 0.1346 0.1565 0.6615 0.6789 0.7671 0.6694 0.1621 0.1334 0.6286 0.6656 0.1816 0.1332 0.6551 0.6315 0.1371 0.1751 0.1835 0.6973 0.6760 0.1140 0.7560 0.6337 0.1508 0.7625 0.6363 0.1227 0.1598 0.6704 0.7463 0.1359 0.6773 0.7649 0.1733 0.1276 0.7368 0.6204 0.7683 0.6572 0.7623 0.6277 0.1245 0.6889 0.6940 0.6504 0.6375 0.1502 0.6324 0.7606 0 1 0 2 0 3 0 4 4 5 4 19 4 21 5 16 6 10 6 28 7 18 8 16 9 20 9 52 10 11 10 14 11 22 12 13 12 15 12 54 13 18 14 61 16 17 16 23 17 37 18 19 18 24 20 21 20 32 20 63 22 23 22 24 25 26 25 27 25 65 27 40 28 29 28 30 29 34 30 37 31 32 31 33 31 36 31 51 33 58 34 35 34 36 35 64 37 38 37 39 39 49 40 41 40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 47 49 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.034876104 -1925.913470098366 1.24695 -0.74937 0.49757 -5.20782 4.09148 -1.11634 -32.16103 32.30694 0.14591 1.23089 3.12868 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1111,.4194,3.1672;-.5121,1.7512,2.9458;1.3014,.3827,3.206;-.5902,-.0026,4.42;-.6333,-.3965,2.091;-.3759,-1.34,2.1517;-1.1411,-3.3714,-1.7877;-3.7295,-.7891,2.6178;.0641,-3.5758,2.9257;-1.0115,1.4243,-.3696;-2.139,-3.1421,-1.5455;-2.2976,-3.2668,-.5327;-4.204,.9313,-.2013;-3.9573,.3475,.544;-2.2759,-2.1432,-1.7537;-3.8507,.4644,-.9719;-.1573,-3.128,2.103;.5215,-3.4048,1.4462;-3.3062,-.8116,1.7532;-2.3638,-.5816,1.9198;-.551,.5633,-.4867;-.5244,.1776,.415;-2.5936,-3.3994,.9302;-1.7241,-3.4173,1.3871;-2.9757,-2.5409,1.203;-1.1969,2.5663,-3.447;-1.9177,2.5074,-2.8122;-.4329,2.8758,-2.917;.2076,-3.6519,-2.1943;.5127,-2.8738,-2.7316;.7683,-3.6539,-1.3893;1.9181,.0223,-1.5117;1.0516,.3539,-1.1918;2.4676,.8191,-1.7111;1.034,-1.5311,-3.6038;.2612,-1.0309,-3.9227;1.4129,-.9651,-2.8998;1.6414,-3.6425,.1543;2.2784,-4.3516,.2924;2.1361,-2.8016,.2953;.9036,3.5834,-1.9883;.9439,4.5213,-2.2031;.8691,3.5475,-1.0018;1.0922,3.5284,.7149;2.0239,3.2374,.8028;.5742,2.8455,1.1524;4.3607,.5282,2.1036;3.8789,-.1413,1.5778;3.831,.6135,2.9032;2.6896,-1.2098,.7041;1.9809,-.9772,1.3167;2.4573,-.7224,-.1305;-2.162,2.7395,-.022;-1.9951,2.8699,.9169;-2.9501,2.1511,-.0564;3.7264,2.7491,.7407;4.3337,3.4416,1.0192;3.9758,1.9454,1.2604;3.3707,2.2542,-1.9728;3.6178,2.4384,-1.0456;2.581,2.81,-2.1114;-2.4261,-.6743,-2.0121;-2.1014,-.4726,-2.9194;-1.7544,-.2527,-1.4235;-1.1995,.0342,-4.3255;-1.1235,.9864,-4.0701;-1.6743,.0184,-5.1626; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3392.3620657178 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 1.913e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.109 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1111,.4194,3.1672;-.5121,1.7512,2.9458;1.3014,.3827,3.206;-.5902,-.0026,4.42;-.6333,-.3965,2.091;-.3759,-1.34,2.1517;-1.1411,-3.3714,-1.7877;-3.7295,-.7891,2.6178;.0641,-3.5758,2.9257;-1.0115,1.4243,-.3696;-2.139,-3.1421,-1.5455;-2.2976,-3.2668,-.5327;-4.204,.9313,-.2013;-3.9573,.3475,.544;-2.2759,-2.1432,-1.7537;-3.8507,.4644,-.9719;-.1573,-3.128,2.103;.5215,-3.4048,1.4462;-3.3062,-.8116,1.7532;-2.3638,-.5816,1.9198;-.551,.5633,-.4867;-.5244,.1776,.415;-2.5936,-3.3994,.9302;-1.7241,-3.4173,1.3871;-2.9757,-2.5409,1.203;-1.1969,2.5663,-3.447;-1.9177,2.5074,-2.8122;-.4329,2.8758,-2.917;.2076,-3.6519,-2.1943;.5127,-2.8738,-2.7316;.7683,-3.6539,-1.3893;1.9181,.0223,-1.5117;1.0516,.3539,-1.1918;2.4676,.8191,-1.7111;1.034,-1.5311,-3.6038;.2612,-1.0309,-3.9227;1.4129,-.9651,-2.8998;1.6414,-3.6425,.1543;2.2784,-4.3516,.2924;2.1361,-2.8016,.2953;.9036,3.5834,-1.9883;.9439,4.5213,-2.2031;.8691,3.5475,-1.0018;1.0922,3.5284,.7149;2.0239,3.2374,.8028;.5742,2.8455,1.1524;4.3607,.5282,2.1036;3.8789,-.1413,1.5778;3.831,.6135,2.9032;2.6896,-1.2098,.7041;1.9809,-.9772,1.3167;2.4573,-.7224,-.1305;-2.162,2.7395,-.022;-1.9951,2.8699,.9169;-2.9501,2.1511,-.0564;3.7264,2.7491,.7407;4.3337,3.4416,1.0192;3.9758,1.9454,1.2604;3.3707,2.2542,-1.9728;3.6178,2.4384,-1.0456;2.581,2.81,-2.1114;-2.4261,-.6743,-2.0121;-2.1014,-.4726,-2.9194;-1.7544,-.2527,-1.4235;-1.1995,.0342,-4.3255;-1.1235,.9864,-4.0701;-1.6743,.0184,-5.1626; 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 4715 GEPOL Volume 2728.8311 GEPOL Surface-area 2001.6239 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11629069 3392.36206572 -5318.47835641 -9430.23587469 4111.75751828 -0.14773830 -3840.03087717 1913.91458648 2.00637526 121.000012656800 121.000012656800 242.000025313600 -124.385905180752 -10.914659112529 -135.300564293281 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.109,.4238,3.1443;-.5136,1.7555,2.9201;1.3028,.3857,3.1755;-.5795,.0056,4.3991;-.6377,-.3954,2.0723;-.3744,-1.3361,2.1319;-1.1368,-3.3632,-1.7881;-3.737,-.7908,2.6213;.0554,-3.5723,2.9214;-1.0128,1.4278,-.3724;-2.1355,-3.1366,-1.5453;-2.2988,-3.2632,-.5334;-4.2057,.9257,-.203;-3.9629,.3427,.5443;-2.2755,-2.1373,-1.7515;-3.8482,.4584,-.9714;-.1633,-3.1267,2.0967;.5179,-3.4049,1.4438;-3.3167,-.8135,1.7556;-2.3728,-.5858,1.9169;-.5519,.5671,-.4893;-.528,.1797,.4133;-2.6011,-3.3952,.9279;-1.7311,-3.4115,1.3844;-2.9855,-2.5377,1.2017;-1.2058,2.57,-3.4426;-1.9269,2.5068,-2.8087;-.4424,2.8791,-2.9111;.2115,-3.647,-2.1923;.5223,-2.8667,-2.7221;.7613,-3.6579,-1.382;1.9167,.0166,-1.4984;1.0495,.3515,-1.1814;2.4661,.8136,-1.7007;1.0478,-1.5239,-3.5992;.2753,-1.0246,-3.9178;1.4215,-.9598,-2.8904;1.6441,-3.6456,.156;2.279,-4.3553,.2991;2.1404,-2.8059,.2997;.897,3.5793,-1.9837;.9413,4.5166,-2.1998;.8639,3.5446,-.997;1.0911,3.5306,.7174;2.0223,3.2386,.8051;.5738,2.8497,1.159;4.3775,.5267,2.0901;3.8904,-.1435,1.5697;3.8582,.6122,2.8962;2.6967,-1.2191,.7132;1.9921,-.9893,1.3315;2.4583,-.7312,-.1194;-2.1673,2.7369,-.0215;-1.9974,2.8623,.9183;-2.9537,2.1462,-.0558;3.7266,2.7497,.7378;4.3348,3.4424,1.0135;3.9797,1.9455,1.255;3.3616,2.2464,-1.9712;3.6108,2.4338,-1.045;2.5716,2.8024,-2.1084;-2.4251,-.67,-2.0074;-2.0993,-.4706,-2.9152;-1.7494,-.25,-1.4209;-1.194,.0359,-4.3168;-1.1216,.9886,-4.0623;-1.6709,.0185,-5.1524; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3395.4510789944 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 1.903e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.111 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.109,.4238,3.1443;-.5136,1.7555,2.9201;1.3028,.3857,3.1755;-.5795,.0056,4.3991;-.6377,-.3954,2.0723;-.3744,-1.3361,2.1319;-1.1368,-3.3632,-1.7881;-3.737,-.7908,2.6213;.0554,-3.5723,2.9214;-1.0128,1.4278,-.3724;-2.1355,-3.1366,-1.5453;-2.2988,-3.2632,-.5334;-4.2057,.9257,-.203;-3.9629,.3427,.5443;-2.2755,-2.1373,-1.7515;-3.8482,.4584,-.9714;-.1633,-3.1267,2.0967;.5179,-3.4049,1.4438;-3.3167,-.8135,1.7556;-2.3728,-.5858,1.9169;-.5519,.5671,-.4893;-.528,.1797,.4133;-2.6011,-3.3952,.9279;-1.7311,-3.4115,1.3844;-2.9855,-2.5377,1.2017;-1.2058,2.57,-3.4426;-1.9269,2.5068,-2.8087;-.4424,2.8791,-2.9111;.2115,-3.647,-2.1923;.5223,-2.8667,-2.7221;.7613,-3.6579,-1.382;1.9167,.0166,-1.4984;1.0495,.3515,-1.1814;2.4661,.8136,-1.7007;1.0478,-1.5239,-3.5992;.2753,-1.0246,-3.9178;1.4215,-.9598,-2.8904;1.6441,-3.6456,.156;2.279,-4.3553,.2991;2.1404,-2.8059,.2997;.897,3.5793,-1.9837;.9413,4.5166,-2.1998;.8639,3.5446,-.997;1.0911,3.5306,.7174;2.0223,3.2386,.8051;.5738,2.8497,1.159;4.3775,.5267,2.0901;3.8904,-.1435,1.5697;3.8582,.6122,2.8962;2.6967,-1.2191,.7132;1.9921,-.9893,1.3315;2.4583,-.7312,-.1194;-2.1673,2.7369,-.0215;-1.9974,2.8623,.9183;-2.9537,2.1462,-.0558;3.7266,2.7497,.7378;4.3348,3.4424,1.0135;3.9797,1.9455,1.255;3.3616,2.2464,-1.9712;3.6108,2.4338,-1.045;2.5716,2.8024,-2.1084;-2.4251,-.67,-2.0074;-2.0993,-.4706,-2.9152;-1.7494,-.25,-1.4209;-1.194,.0359,-4.3168;-1.1216,.9886,-4.0623;-1.6709,.0185,-5.1524; 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 4710 GEPOL Volume 2727.0220 GEPOL Surface-area 1998.3709 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 1.9s -1926.11687805 3395.45107899 -5321.56795704 -9436.42313970 4114.85518266 -0.14748930 -3840.04004189 1913.92316384 2.00637106 121.000017301618 121.000017301618 242.000034603236 -124.387145232313 -10.915310243150 -135.302455475463 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 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40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 47 49 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.034955568 -1925.913601409805 1.21163 -0.70541 0.50622 -5.27696 4.14860 -1.12836 -31.79967 32.08102 0.28135 1.26831 3.22379 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1075,.4278,3.1219;-.513,1.7598,2.897;1.304,.3892,3.1432;-.5715,.0137,4.3791;-.6444,-.3931,2.0544;-.3787,-1.3332,2.1137;-1.1353,-3.3634,-1.7882;-3.7425,-.7919,2.6256;.047,-3.5672,2.9173;-1.0147,1.4302,-.3765;-2.133,-3.1322,-1.5445;-2.2985,-3.2565,-.5328;-4.2086,.9202,-.2049;-3.9698,.3387,.545;-2.2702,-2.1324,-1.7522;-3.8453,.4523,-.9704;-.1688,-3.1255,2.0898;.5142,-3.4074,1.4406;-3.3263,-.8158,1.7579;-2.3824,-.5857,1.9128;-.5529,.5698,-.4926;-.5322,.1812,.4108;-2.6081,-3.3929,.9261;-1.7382,-3.4079,1.3831;-2.9948,-2.5367,1.2011;-1.2146,2.5746,-3.4383;-1.936,2.5068,-2.805;-.4519,2.8823,-2.9051;.2155,-3.6415,-2.189;.525,-2.8624,-2.7205;.7641,-3.6509,-1.3779;1.9164,.0111,-1.4845;1.0478,.347,-1.1714;2.4644,.8086,-1.6905;1.0612,-1.5178,-3.593;.2896,-1.018,-3.9127;1.43,-.9569,-2.8783;1.6471,-3.6508,.1595;2.2792,-4.3624,.3056;2.1453,-2.8126,.3075;.8905,3.5752,-1.979;.9394,4.5121,-2.1963;.8593,3.5421,-.992;1.0898,3.5323,.7203;2.0207,3.2392,.8074;.5726,2.8549,1.1678;4.395,.5248,2.0753;3.9015,-.1483,1.5644;3.8893,.6105,2.8903;2.7036,-1.2281,.7218;2.0057,-.999,1.3481;2.4589,-.7365,-.1067;-2.1732,2.7351,-.0205;-2.0022,2.8555,.9195;-2.9583,2.1425,-.0564;3.7264,2.7503,.7354;4.3364,3.4433,1.0068;3.9879,1.9444,1.2457;3.3531,2.2394,-1.9691;3.6045,2.4326,-1.0445;2.5615,2.7933,-2.1067;-2.4238,-.667,-2.0041;-2.0964,-.466,-2.9112;-1.7496,-.2446,-1.4166;-1.1877,.0387,-4.3091;-1.1218,.9923,-4.0559;-1.6671,.0177,-5.1433; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3398.1770800769 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 1.891e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.113 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1075,.4278,3.1219;-.513,1.7598,2.897;1.304,.3892,3.1432;-.5715,.0137,4.3791;-.6444,-.3931,2.0544;-.3787,-1.3332,2.1137;-1.1353,-3.3634,-1.7882;-3.7425,-.7919,2.6256;.047,-3.5672,2.9173;-1.0147,1.4302,-.3765;-2.133,-3.1322,-1.5445;-2.2985,-3.2565,-.5328;-4.2086,.9202,-.2049;-3.9698,.3387,.545;-2.2702,-2.1324,-1.7522;-3.8453,.4523,-.9704;-.1688,-3.1255,2.0898;.5142,-3.4074,1.4406;-3.3263,-.8158,1.7579;-2.3824,-.5857,1.9128;-.5529,.5698,-.4926;-.5322,.1812,.4108;-2.6081,-3.3929,.9261;-1.7382,-3.4079,1.3831;-2.9948,-2.5367,1.2011;-1.2146,2.5746,-3.4383;-1.936,2.5068,-2.805;-.4519,2.8823,-2.9051;.2155,-3.6415,-2.189;.525,-2.8624,-2.7205;.7641,-3.6509,-1.3779;1.9164,.0111,-1.4845;1.0478,.347,-1.1714;2.4644,.8086,-1.6905;1.0612,-1.5178,-3.593;.2896,-1.018,-3.9127;1.43,-.9569,-2.8783;1.6471,-3.6508,.1595;2.2792,-4.3624,.3056;2.1453,-2.8126,.3075;.8905,3.5752,-1.979;.9394,4.5121,-2.1963;.8593,3.5421,-.992;1.0898,3.5323,.7203;2.0207,3.2392,.8074;.5726,2.8549,1.1678;4.395,.5248,2.0753;3.9015,-.1483,1.5644;3.8893,.6105,2.8903;2.7036,-1.2281,.7218;2.0057,-.999,1.3481;2.4589,-.7365,-.1067;-2.1732,2.7351,-.0205;-2.0022,2.8555,.9195;-2.9583,2.1425,-.0564;3.7264,2.7503,.7354;4.3364,3.4433,1.0068;3.9879,1.9444,1.2457;3.3531,2.2394,-1.9691;3.6045,2.4326,-1.0445;2.5615,2.7933,-2.1067;-2.4238,-.667,-2.0041;-2.0964,-.466,-2.9112;-1.7496,-.2446,-1.4166;-1.1877,.0387,-4.3091;-1.1218,.9923,-4.0559;-1.6671,.0177,-5.1433; 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 4709 GEPOL Volume 2725.5098 GEPOL Surface-area 1995.5205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11737816 3398.17708008 -5324.29445824 -9441.91573800 4117.62127976 -0.14713371 -3840.04295048 1913.92557231 2.00637005 121.000009089655 121.000009089655 242.000018179311 -124.387475223782 -10.915838407469 -135.303313631251 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1071,.4315,3.1004;-.5104,1.7647,2.8765;1.3044,.3914,3.112;-.566,.0209,4.3601;-.6526,-.3901,2.0376;-.3873,-1.3309,2.0975;-1.1297,-3.3508,-1.7823;-3.7471,-.7926,2.6303;.0386,-3.56,2.9136;-1.0167,1.4332,-.3806;-2.1303,-3.1276,-1.5451;-2.3042,-3.2599,-.5356;-4.213,.9151,-.2074;-3.9784,.3352,.545;-2.2718,-2.1266,-1.7468;-3.8437,.4463,-.9699;-.1741,-3.1235,2.0824;.511,-3.4102,1.4372;-3.336,-.8177,1.7599;-2.3922,-.5843,1.9086;-.5546,.5727,-.4965;-.5375,.1825,.407;-2.6142,-3.392,.924;-1.7438,-3.4058,1.3799;-3.0018,-2.5362,1.1991;-1.2242,2.5798,-3.4343;-1.9456,2.5077,-2.8015;-.4618,2.8858,-2.8995;.2191,-3.6366,-2.1856;.532,-2.8601,-2.7184;.7717,-3.6487,-1.3763;1.9169,.0056,-1.4692;1.0465,.342,-1.1608;2.4639,.8031,-1.6788;1.0731,-1.5123,-3.5856;.302,-1.0121,-3.9062;1.4373,-.955,-2.8651;1.65,-3.6565,.164;2.2788,-4.3707,.3124;2.1502,-2.8199,.3151;.8836,3.5712,-1.9743;.9375,4.5076,-2.1925;.8546,3.5393,-.987;1.0893,3.534,.7234;2.0195,3.2393,.8094;.5714,2.862,1.1786;4.4159,.5228,2.0588;3.9149,-.1526,1.5581;3.9255,.6078,2.8836;2.7111,-1.2367,.7315;2.0194,-1.0053,1.3638;2.4612,-.7439,-.095;-2.1809,2.7342,-.02;-2.0088,2.8508,.9198;-2.9644,2.1394,-.0571;3.7271,2.7504,.7322;4.3392,3.4434,.9989;3.9947,1.9435,1.2378;3.3445,2.2336,-1.9675;3.5992,2.4315,-1.0446;2.5514,2.7855,-2.1051;-2.4226,-.6636,-2.0025;-2.0927,-.4643,-2.9092;-1.7486,-.2405,-1.4144;-1.1816,.043,-4.3027;-1.1221,.9973,-4.0504;-1.6629,.0181,-5.1358; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3400.3744874883 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 1.879e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.123 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1071,.4315,3.1004;-.5104,1.7647,2.8765;1.3044,.3914,3.112;-.566,.0209,4.3601;-.6526,-.3901,2.0376;-.3873,-1.3309,2.0975;-1.1297,-3.3508,-1.7823;-3.7471,-.7926,2.6303;.0386,-3.56,2.9136;-1.0167,1.4332,-.3806;-2.1303,-3.1276,-1.5451;-2.3042,-3.2599,-.5356;-4.213,.9151,-.2074;-3.9784,.3352,.545;-2.2718,-2.1266,-1.7468;-3.8437,.4463,-.9699;-.1741,-3.1235,2.0824;.511,-3.4102,1.4372;-3.336,-.8177,1.7599;-2.3922,-.5843,1.9086;-.5546,.5727,-.4965;-.5375,.1825,.407;-2.6142,-3.392,.924;-1.7438,-3.4058,1.3799;-3.0018,-2.5362,1.1991;-1.2242,2.5798,-3.4343;-1.9456,2.5077,-2.8015;-.4618,2.8858,-2.8995;.2191,-3.6366,-2.1856;.532,-2.8601,-2.7184;.7717,-3.6487,-1.3763;1.9169,.0056,-1.4692;1.0465,.342,-1.1608;2.4639,.8031,-1.6788;1.0731,-1.5123,-3.5856;.302,-1.0121,-3.9062;1.4373,-.955,-2.8651;1.65,-3.6565,.164;2.2788,-4.3707,.3124;2.1502,-2.8199,.3151;.8836,3.5712,-1.9743;.9375,4.5076,-2.1925;.8546,3.5393,-.987;1.0893,3.534,.7234;2.0195,3.2393,.8094;.5714,2.862,1.1786;4.4159,.5228,2.0588;3.9149,-.1526,1.5581;3.9255,.6078,2.8836;2.7111,-1.2367,.7315;2.0194,-1.0053,1.3638;2.4612,-.7439,-.095;-2.1809,2.7342,-.02;-2.0088,2.8508,.9198;-2.9644,2.1394,-.0571;3.7271,2.7504,.7322;4.3392,3.4434,.9989;3.9947,1.9435,1.2378;3.3445,2.2336,-1.9675;3.5992,2.4315,-1.0446;2.5514,2.7855,-2.1051;-2.4226,-.6636,-2.0025;-2.0927,-.4643,-2.9092;-1.7486,-.2405,-1.4144;-1.1816,.043,-4.3027;-1.1221,.9973,-4.0504;-1.6629,.0181,-5.1358; 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 4707 GEPOL Volume 2724.4667 GEPOL Surface-area 1993.3835 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11777723 3400.37448749 -5326.49226472 -9446.36025441 4119.86798969 -0.14673459 -3840.04096694 1913.92318970 2.00637151 121.000026157453 121.000026157453 242.000052314907 -124.387220466884 -10.916233652689 -135.303454119574 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 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40 42 40 60 42 43 43 44 43 45 44 55 46 47 46 48 46 57 47 49 49 50 49 51 52 53 52 54 55 56 55 57 55 59 58 59 58 60 61 62 61 63 62 64 64 65 64 66 -0.035041731 -1925.913696072490 1.18894 -0.65407 0.53487 -5.38391 4.23124 -1.15267 -31.26141 31.73455 0.47313 1.35595 3.44654 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 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 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1083,.4328,3.0906;-.5073,1.7673,2.868;1.3034,.3899,3.0991;-.5666,.0236,4.3514;-.6578,-.3884,2.0301;-.3954,-1.3305,2.091;-1.13,-3.3528,-1.781;-3.7495,-.7928,2.6319;.0341,-3.5534,2.912;-1.0181,1.4352,-.3827;-2.1294,-3.1253,-1.5447;-2.3018,-3.2532,-.5346;-4.2168,.9129,-.2094;-3.9838,.3338,.5439;-2.2673,-2.1244,-1.7503;-3.8456,.4433,-.9705;-.1777,-3.1216,2.0781;.5094,-3.4105,1.4353;-3.3411,-.8188,1.7602;-2.3977,-.583,1.9066;-.5564,.5747,-.4995;-.5404,.1831,.4037;-2.6175,-3.3942,.9229;-1.7471,-3.4082,1.3787;-3.0056,-2.5394,1.2;-1.2299,2.5829,-3.4327;-1.9514,2.5096,-2.8002;-.4677,2.8877,-2.897;.2213,-3.6335,-2.183;.5379,-2.8572,-2.7145;.7781,-3.6495,-1.3756;1.918,.0028,-1.4603;1.0467,.3389,-1.1545;2.4646,.7999,-1.6721;1.0772,-1.5094,-3.5808;.3056,-1.0096,-3.901;1.4401,-.9539,-2.8581;1.6512,-3.6592,.1676;2.2773,-4.376,.3158;2.1529,-2.824,.3205;.8796,3.5688,-1.9717;.9362,4.505,-2.1903;.8518,3.5376,-.9843;1.09,3.5348,.7252;2.0197,3.2386,.8105;.571,2.8674,1.1859;4.4308,.5212,2.049;3.9254,-.1542,1.5532;3.9491,.6051,2.8788;2.7156,-1.2403,.7373;2.027,-1.0055,1.3715;2.4638,-.7482,-.0892;-2.1867,2.7347,-.0203;-2.0142,2.8508,.9192;-2.9689,2.1383,-.0575;3.7285,2.7496,.73;4.3418,3.4428,.9937;3.9993,1.9426,1.2337;3.3405,2.2318,-1.9674;3.5971,2.4305,-1.0451;2.5464,2.7824,-2.1041;-2.4225,-.6625,-2.0026;-2.0938,-.4618,-2.9095;-1.7475,-.2401,-1.4149;-1.1794,.0462,-4.3003;-1.1225,1.0009,-4.0481;-1.6598,.0197,-5.1338; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3400.9593570094 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 1.874e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.114 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1083,.4328,3.0906;-.5073,1.7673,2.868;1.3034,.3899,3.0991;-.5666,.0236,4.3514;-.6578,-.3884,2.0301;-.3954,-1.3305,2.091;-1.13,-3.3528,-1.781;-3.7495,-.7928,2.6319;.0341,-3.5534,2.912;-1.0181,1.4352,-.3827;-2.1294,-3.1253,-1.5447;-2.3018,-3.2532,-.5346;-4.2168,.9129,-.2094;-3.9838,.3338,.5439;-2.2673,-2.1244,-1.7503;-3.8456,.4433,-.9705;-.1777,-3.1216,2.0781;.5094,-3.4105,1.4353;-3.3411,-.8188,1.7602;-2.3977,-.583,1.9066;-.5564,.5747,-.4995;-.5404,.1831,.4037;-2.6175,-3.3942,.9229;-1.7471,-3.4082,1.3787;-3.0056,-2.5394,1.2;-1.2299,2.5829,-3.4327;-1.9514,2.5096,-2.8002;-.4677,2.8877,-2.897;.2213,-3.6335,-2.183;.5379,-2.8572,-2.7145;.7781,-3.6495,-1.3756;1.918,.0028,-1.4603;1.0467,.3389,-1.1545;2.4646,.7999,-1.6721;1.0772,-1.5094,-3.5808;.3056,-1.0096,-3.901;1.4401,-.9539,-2.8581;1.6512,-3.6592,.1676;2.2773,-4.376,.3158;2.1529,-2.824,.3205;.8796,3.5688,-1.9717;.9362,4.505,-2.1903;.8518,3.5376,-.9843;1.09,3.5348,.7252;2.0197,3.2386,.8105;.571,2.8674,1.1859;4.4308,.5212,2.049;3.9254,-.1542,1.5532;3.9491,.6051,2.8788;2.7156,-1.2403,.7373;2.027,-1.0055,1.3715;2.4638,-.7482,-.0892;-2.1867,2.7347,-.0203;-2.0142,2.8508,.9192;-2.9689,2.1383,-.0575;3.7285,2.7496,.73;4.3418,3.4428,.9937;3.9993,1.9426,1.2337;3.3405,2.2318,-1.9674;3.5971,2.4305,-1.0451;2.5464,2.7824,-2.1041;-2.4225,-.6625,-2.0026;-2.0938,-.4618,-2.9095;-1.7475,-.2401,-1.4149;-1.1794,.0462,-4.3003;-1.1225,1.0009,-4.0481;-1.6598,.0197,-5.1338; 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 4707 GEPOL Volume 2724.4011 GEPOL Surface-area 1992.9449 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1926.11787994 3400.95935701 -5327.07723695 -9447.55868750 4120.48145055 -0.14652950 -3840.03964694 1913.92176701 2.00637232 121.000023036617 121.000023036617 242.000046073234 -124.387204262229 -10.916348109281 -135.303552371510 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 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-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8903 0.8952 0.9541 0.8648 0.6373 0.1386 0.1431 0.1241 0.5062 0.2636 0.7613 0.7573 0.6490 0.1514 0.5343 0.5397 0.2426 0.6836 0.7308 0.1614 0.1290 0.2313 0.6359 0.1390 0.1521 0.6326 0.1280 0.6363 0.1378 0.1614 0.6606 0.6785 0.7670 0.6686 0.1628 0.1339 0.6299 0.6653 0.1813 0.1330 0.6513 0.6282 0.1412 0.1749 0.1863 0.7007 0.6719 0.1118 0.7560 0.6329 0.1511 0.7624 0.6347 0.1236 0.1605 0.6723 0.7412 0.1340 0.6759 0.7670 0.1729 0.1290 0.7332 0.6195 0.7678 0.6574 0.7623 0.6278 0.1264 0.6867 0.6931 0.6488 0.6315 0.1521 0.6325 0.7610 0 1 0 2 0 3 0 4 4 5 4 19 4 21 5 16 6 10 6 28 7 18 8 16 9 20 9 52 10 11 10 14 11 22 12 13 12 15 12 54 13 18 14 61 16 17 16 23 17 37 18 19 18 24 20 21 20 32 20 63 22 23 22 24 25 26 25 27 25 65 27 40 28 29 28 30 29 34 30 37 31 32 31 33 31 36 31 51 33 58 34 35 34 36 35 64 37 38 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1106,.4304,3.0994;-.5071,1.7649,2.8769;1.3014,.3867,3.1139;-.574,.0196,4.359;-.6563,-.3892,2.037;-.3968,-1.3323,2.0984;-1.1303,-3.3538,-1.7794;-3.7491,-.793,2.6285;.0366,-3.5525,2.9133;-1.0191,1.4343,-.3836;-2.1301,-3.1277,-1.5452;-2.3019,-3.2574,-.5353;-4.2184,.9155,-.2095;-3.9824,.3355,.5419;-2.2691,-2.1269,-1.7507;-3.8514,.4463,-.9726;-.1767,-3.1198,2.0804;.5099,-3.4067,1.4359;-3.3378,-.8182,1.7583;-2.395,-.5828,1.9098;-.5576,.574,-.5004;-.5415,.1829,.4022;-2.615,-3.3983,.9233;-1.7446,-3.4118,1.379;-3.0025,-2.5431,1.1992;-1.2282,2.5821,-3.4344;-1.9502,2.5123,-2.8021;-.4658,2.887,-2.899;.2214,-3.6358,-2.1819;.5368,-2.8589,-2.714;.7809,-3.6498,-1.3761;1.9198,.0046,-1.4632;1.0491,.3393,-1.1552;2.4654,.8018,-1.6756;1.0699,-1.5121,-3.5801;.2977,-1.0127,-3.8994;1.4367,-.9546,-2.8617;1.65,-3.6573,.169;2.2762,-4.3743,.3149;2.1515,-2.822,.3206;.8815,3.5696,-1.9723;.9347,4.506,-2.1905;.853,3.5381,-.985;1.0917,3.5338,.726;2.0218,3.2388,.8108;.5729,2.8649,1.1839;4.432,.5207,2.0528;3.9303,-.1537,1.5527;3.944,.604,2.8777;2.7163,-1.2363,.7353;2.0262,-1.0001,1.3672;2.4669,-.7434,-.0916;-2.1872,2.7368,-.0212;-2.0165,2.8562,.9183;-2.9699,2.1412,-.0584;3.7306,2.7479,.7303;4.3428,3.4417,.9945;4.0028,1.9409,1.2332;3.3443,2.2355,-1.9688;3.5997,2.4315,-1.0458;2.5501,2.7857,-2.1054;-2.4239,-.6649,-2.0064;-2.0953,-.4642,-2.9131;-1.7508,-.2411,-1.4181;-1.1818,.0471,-4.3049;-1.1233,1.001,-4.0508;-1.6597,.0225,-5.1399; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3399.2390700471 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 1.876e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.116 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1106,.4304,3.0994;-.5071,1.7649,2.8769;1.3014,.3867,3.1139;-.574,.0196,4.359;-.6563,-.3892,2.037;-.3968,-1.3323,2.0984;-1.1303,-3.3538,-1.7794;-3.7491,-.793,2.6285;.0366,-3.5525,2.9133;-1.0191,1.4343,-.3836;-2.1301,-3.1277,-1.5452;-2.3019,-3.2574,-.5353;-4.2184,.9155,-.2095;-3.9824,.3355,.5419;-2.2691,-2.1269,-1.7507;-3.8514,.4463,-.9726;-.1767,-3.1198,2.0804;.5099,-3.4067,1.4359;-3.3378,-.8182,1.7583;-2.395,-.5828,1.9098;-.5576,.574,-.5004;-.5415,.1829,.4022;-2.615,-3.3983,.9233;-1.7446,-3.4118,1.379;-3.0025,-2.5431,1.1992;-1.2282,2.5821,-3.4344;-1.9502,2.5123,-2.8021;-.4658,2.887,-2.899;.2214,-3.6358,-2.1819;.5368,-2.8589,-2.714;.7809,-3.6498,-1.3761;1.9198,.0046,-1.4632;1.0491,.3393,-1.1552;2.4654,.8018,-1.6756;1.0699,-1.5121,-3.5801;.2977,-1.0127,-3.8994;1.4367,-.9546,-2.8617;1.65,-3.6573,.169;2.2762,-4.3743,.3149;2.1515,-2.822,.3206;.8815,3.5696,-1.9723;.9347,4.506,-2.1905;.853,3.5381,-.985;1.0917,3.5338,.726;2.0218,3.2388,.8108;.5729,2.8649,1.1839;4.432,.5207,2.0528;3.9303,-.1537,1.5527;3.944,.604,2.8777;2.7163,-1.2363,.7353;2.0262,-1.0001,1.3672;2.4669,-.7434,-.0916;-2.1872,2.7368,-.0212;-2.0165,2.8562,.9183;-2.9699,2.1412,-.0584;3.7306,2.7479,.7303;4.3428,3.4417,.9945;4.0028,1.9409,1.2332;3.3443,2.2355,-1.9688;3.5997,2.4315,-1.0458;2.5501,2.7857,-2.1054;-2.4239,-.6649,-2.0064;-2.0953,-.4642,-2.9131;-1.7508,-.2411,-1.4181;-1.1818,.0471,-4.3049;-1.1233,1.001,-4.0508;-1.6597,.0225,-5.1399; 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 4709 GEPOL Volume 2725.3374 GEPOL Surface-area 1994.8664 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11756246 3399.23907005 -5325.35663251 -9444.11559165 4118.75895914 -0.14662514 -3840.04630996 1913.92874750 2.00636848 121.000028818952 121.000028818952 242.000057637905 -124.387974121893 -10.916052426389 -135.304026548283 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 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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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3399.2390700471 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 1.876e-02 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.107 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:-.1106,.4304,3.0994;-.5071,1.7649,2.8769;1.3014,.3867,3.1139;-.574,.0196,4.359;-.6563,-.3892,2.037;-.3968,-1.3323,2.0984;-1.1303,-3.3538,-1.7794;-3.7491,-.793,2.6285;.0366,-3.5525,2.9133;-1.0191,1.4343,-.3836;-2.1301,-3.1277,-1.5452;-2.3019,-3.2574,-.5353;-4.2184,.9155,-.2095;-3.9824,.3355,.5419;-2.2691,-2.1269,-1.7507;-3.8514,.4463,-.9726;-.1767,-3.1198,2.0804;.5099,-3.4067,1.4359;-3.3378,-.8182,1.7583;-2.395,-.5828,1.9098;-.5576,.574,-.5004;-.5415,.1829,.4022;-2.615,-3.3983,.9233;-1.7446,-3.4118,1.379;-3.0025,-2.5431,1.1992;-1.2282,2.5821,-3.4344;-1.9502,2.5123,-2.8021;-.4658,2.887,-2.899;.2214,-3.6358,-2.1819;.5368,-2.8589,-2.714;.7809,-3.6498,-1.3761;1.9198,.0046,-1.4632;1.0491,.3393,-1.1552;2.4654,.8018,-1.6756;1.0699,-1.5121,-3.5801;.2977,-1.0127,-3.8994;1.4367,-.9546,-2.8617;1.65,-3.6573,.169;2.2762,-4.3743,.3149;2.1515,-2.822,.3206;.8815,3.5696,-1.9723;.9347,4.506,-2.1905;.853,3.5381,-.985;1.0917,3.5338,.726;2.0218,3.2388,.8108;.5729,2.8649,1.1839;4.432,.5207,2.0528;3.9303,-.1537,1.5527;3.944,.604,2.8777;2.7163,-1.2363,.7353;2.0262,-1.0001,1.3672;2.4669,-.7434,-.0916;-2.1872,2.7368,-.0212;-2.0165,2.8562,.9183;-2.9699,2.1412,-.0584;3.7306,2.7479,.7303;4.3428,3.4417,.9945;4.0028,1.9409,1.2332;3.3443,2.2355,-1.9688;3.5997,2.4315,-1.0458;2.5501,2.7857,-2.1054;-2.4239,-.6649,-2.0064;-2.0953,-.4642,-2.9131;-1.7508,-.2411,-1.4181;-1.1818,.0471,-4.3049;-1.1233,1.001,-4.0508;-1.6597,.0225,-5.1399; 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 4709 GEPOL Volume 2725.3374 GEPOL Surface-area 1994.8664 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11753902 3399.23907005 -5325.35660907 -9444.11395234 4118.75734327 -0.14662504 -3840.04447814 1913.92693911 2.00636942 121.000028822192 121.000028822192 242.000057644384 -124.387924140261 -10.916049937420 -135.303974077681 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 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