Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1692,-.6679,-1.2506;-.9201,-1.119,-2.3291;1.0575,-1.3338,-1.1943;.0549,.7038,-1.3758;-.9253,-.97,.0036;-1.7779,-.3502,.1271;-.3657,-.9017,.883;-1.4268,3.173,-.057;2.8614,.6635,.8331;2.2551,-3.9086,.8288;.3532,-.7247,2.1433;.3348,.2502,2.2622;-2.8803,.5217,.2766;-3.2695,.616,-.6219;1.3059,-.9192,1.9869;-2.4929,1.4072,.4909;2.6573,1.5639,.5198;2.2359,1.4255,-.3357;-1.7285,2.9002,.8103;-.9086,2.637,1.2782;2.8086,-3.3782,.2465;2.1966,-3.038,-.4154;-3.8125,.7334,-2.29;-3.2158,.1076,-2.7106;-3.4971,1.5958,-2.5775;3.0098,-1.0401,1.6101;3.5294,-1.1827,2.4055;3.0323,-1.8954,1.1214;.509,2.0128,2.0806;.7802,2.4906,2.8728;1.319,1.9499,1.5136; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1070.8650047300 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 2.028e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1692,-.6679,-1.2506;-.9201,-1.119,-2.3291;1.0575,-1.3338,-1.1943;.0549,.7038,-1.3758;-.9253,-.97,.0036;-1.7779,-.3502,.1271;-.3657,-.9017,.883;-1.4268,3.173,-.057;2.8614,.6635,.8331;2.2551,-3.9086,.8288;.3532,-.7247,2.1433;.3348,.2502,2.2622;-2.8803,.5217,.2766;-3.2695,.616,-.6219;1.3059,-.9192,1.9869;-2.4929,1.4072,.4909;2.6573,1.5639,.5198;2.2359,1.4255,-.3357;-1.7285,2.9002,.8103;-.9086,2.637,1.2782;2.8086,-3.3782,.2465;2.1966,-3.038,-.4154;-3.8125,.7334,-2.29;-3.2158,.1076,-2.7106;-3.4971,1.5958,-2.5775;3.0098,-1.0401,1.6101;3.5294,-1.1827,2.4055;3.0323,-1.8954,1.1214;.509,2.0128,2.0806;.7802,2.4906,2.8728;1.319,1.9499,1.5136; 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 2197 GEPOL Volume 1387.9972 GEPOL Surface-area 1036.7319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60185352 1070.86500473 -2081.46685825 -3534.76046954 1453.29361129 -0.08345804 -2014.94018560 1004.33833209 2.00623647 61.000072674120 61.000072674120 122.000145348239 -64.264020795894 -5.529194530496 -69.793215326390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6906 -681.5783 -681.5721 -530.9190 -530.5624 -530.5546 -530.4827 -530.4293 -530.3372 -530.2703 -530.2616 -530.1349 -192.1764 -35.6502 -34.3632 -34.2786 -31.2628 -30.7297 -30.6050 -30.5864 -30.3442 -30.1831 -30.1594 -29.8045 -29.7731 -17.5625 -17.0963 -16.3725 -16.2674 -16.2368 -16.1432 -16.1042 -16.0737 -15.9932 -15.9563 -15.7982 -15.2418 -14.9759 -13.5961 -13.4163 -13.0091 -12.9248 -12.8912 -12.6899 -12.5643 -12.4583 -12.3319 -12.1579 -12.0679 -11.8606 -11.6600 -11.5001 -11.2662 -10.4086 -10.3719 -10.3287 -10.2727 -10.1984 -10.1644 -10.0683 -10.0210 2.7956 3.3571 3.8461 4.5989 4.9625 5.0204 5.6154 6.1157 6.1421 6.9049 7.2479 7.8211 7.8606 8.1013 8.5372 8.8098 8.8711 9.2470 9.4953 9.8880 10.4730 10.6663 11.6239 13.0323 13.9139 14.9847 21.5546 22.2647 22.5812 22.9037 22.9729 23.5166 23.5735 24.0755 24.3868 24.8712 24.9928 25.1603 25.4501 25.6364 26.1822 26.3585 26.6080 26.8875 27.2478 27.3690 27.6909 27.9291 28.2309 28.6211 28.9656 29.6139 29.6750 29.9661 30.5109 30.7987 31.0843 31.2034 31.3069 31.5872 31.8630 31.9762 32.3188 32.3605 32.5992 32.6112 33.1480 33.2891 33.6327 33.6957 33.8265 34.1038 34.6562 34.8159 35.2977 35.9567 36.2340 36.5607 36.7413 36.9332 37.5238 38.0991 38.6026 39.0797 39.8131 40.0473 41.1787 42.0190 45.1437 46.1652 46.2287 47.0767 47.3673 47.7568 47.8193 47.8545 47.9465 48.0533 48.1493 48.1843 48.3030 48.3345 48.3723 48.4418 48.4597 48.5009 48.5352 48.6438 48.6845 48.8814 48.9389 49.0261 49.0854 49.1173 49.2728 49.3806 49.9605 50.6331 51.6798 51.8377 52.0349 52.5673 52.9164 53.3567 53.6620 54.1128 54.8224 55.0572 56.1330 57.0174 60.8133 65.0240 65.3628 67.0322 67.3268 67.6186 68.6389 69.0152 69.2898 69.5811 69.9552 70.8052 71.8743 72.6298 72.6895 73.5078 74.3613 74.5449 74.7227 75.4526 75.9498 77.1107 80.8031 82.9231 87.9773 88.9868 89.0509 270.3862 686.9358 688.1155 689.6742 692.1612 693.1961 694.3440 696.1711 697.3284 699.2873 890.5859 891.4230 899.2718 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.693588 -0.393766 -0.401896 -0.403536 -0.823114 0.524073 0.522067 0.460088 0.466151 0.471739 -0.937172 0.466317 -0.942909 0.469001 0.468246 0.467995 -0.902072 0.464415 -0.910501 0.469526 -0.876065 0.467650 -0.868670 0.470635 0.472495 -0.894501 0.472091 0.473515 -0.892937 0.473733 0.473816 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 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 4.3064 9.3938 9.4019 9.4035 8.8231 0.4759 0.4779 0.5399 0.5338 0.5283 8.9372 0.5337 8.9429 0.5310 0.5318 0.5320 8.9021 0.5356 8.9105 0.5305 8.8761 0.5324 8.8687 0.5294 0.5275 8.8945 0.5279 0.5265 8.8929 0.5263 0.5262 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6936 -0.3938 -0.4019 -0.4035 -0.8231 0.5241 0.5221 0.4601 0.4662 0.4717 -0.9372 0.4663 -0.9429 0.4690 0.4682 0.4680 -0.9021 0.4644 -0.9105 0.4695 -0.8761 0.4676 -0.8687 0.4706 0.4725 -0.8945 0.4721 0.4735 -0.8929 0.4737 0.4738 3.6817 1.0058 0.9999 0.9974 1.8062 0.7416 0.7481 0.7735 0.8016 0.7624 1.6343 0.8061 1.6257 0.8053 0.8073 0.8101 1.6517 0.7779 1.6396 0.8018 1.6781 0.7816 1.6864 0.7695 0.7613 1.6947 0.7619 0.7992 1.7043 0.7604 0.7996 3.6817 1.0058 0.9999 0.9974 1.8062 0.7416 0.7481 0.7735 0.8016 0.7624 1.6343 0.8061 1.6257 0.8053 0.8073 0.8101 1.6517 0.7779 1.6396 0.8018 1.6781 0.7816 1.6864 0.7695 0.7613 1.6947 0.7619 0.7992 1.7043 0.7604 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9592 0.9184 0.9374 0.7800 0.4730 0.4929 0.2658 0.2506 0.7720 0.6911 0.1073 0.7637 0.6655 0.6541 0.1387 0.6546 0.6360 0.1497 0.1481 0.1715 0.7562 0.1667 0.6650 0.1364 0.7389 0.1556 0.7533 0.7624 0.7604 0.6414 0.7587 0.6289 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012844709 -1010.511601053511 2.39679 -0.58826 1.80853 6.62445 -5.86055 0.76390 15.43846 -13.92936 1.50910 2.47624 6.29409 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1637,-.6564,-1.2498;-.9226,-1.0908,-2.3302;1.0563,-1.334,-1.2069;.0724,.7147,-1.3607;-.9205,-.964,.0026;-1.7768,-.3487,.1295;-.3623,-.8974,.8832;-1.4268,3.1701,-.0688;2.8611,.6605,.8348;2.2573,-3.9087,.8318;.3501,-.7246,2.1488;.3325,.2501,2.2671;-2.8832,.5187,.2827;-3.2737,.6081,-.6163;1.3028,-.9189,1.993;-2.4956,1.4063,.4889;2.6558,1.5594,.5188;2.2346,1.4194,-.3359;-1.7288,2.8979,.803;-.9084,2.634,1.2718;2.81,-3.3808,.2461;2.1962,-3.0477,-.4181;-3.8113,.7281,-2.2843;-3.2167,.104,-2.7131;-3.4967,1.591,-2.5732;3.0057,-1.0427,1.6075;3.5298,-1.1785,2.4033;3.0287,-1.8991,1.122;.5078,2.0139,2.0796;.7832,2.4896,2.8704;1.3134,1.9492,1.5087; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1071.2103549913 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 2.029e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1637,-.6564,-1.2498;-.9226,-1.0908,-2.3302;1.0563,-1.334,-1.2069;.0724,.7147,-1.3607;-.9205,-.964,.0026;-1.7768,-.3487,.1295;-.3623,-.8974,.8832;-1.4268,3.1701,-.0688;2.8611,.6605,.8348;2.2573,-3.9087,.8318;.3501,-.7246,2.1488;.3325,.2501,2.2671;-2.8832,.5187,.2827;-3.2737,.6081,-.6163;1.3028,-.9189,1.993;-2.4956,1.4063,.4889;2.6558,1.5594,.5188;2.2346,1.4194,-.3359;-1.7288,2.8979,.803;-.9084,2.634,1.2718;2.81,-3.3808,.2461;2.1962,-3.0477,-.4181;-3.8113,.7281,-2.2843;-3.2167,.104,-2.7131;-3.4967,1.591,-2.5732;3.0057,-1.0427,1.6075;3.5298,-1.1785,2.4033;3.0287,-1.8991,1.122;.5078,2.0139,2.0796;.7832,2.4896,2.8704;1.3134,1.9492,1.5087; 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 2201 GEPOL Volume 1388.8063 GEPOL Surface-area 1036.6865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60209745 1071.21035499 -2081.81245245 -3535.47107054 1453.65861809 -0.08347118 -2014.92972982 1004.32763237 2.00624743 61.000096316364 61.000096316364 122.000192632728 -64.262341769775 -5.529063748391 -69.791405518166 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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-16.0936 -16.0707 -15.9909 -15.9478 -15.8021 -15.2454 -14.9746 -13.5916 -13.4148 -13.0131 -12.9275 -12.8915 -12.6954 -12.5695 -12.4594 -12.3326 -12.1548 -12.0668 -11.8621 -11.6559 -11.5016 -11.2665 -10.4082 -10.3738 -10.3296 -10.2748 -10.1995 -10.1601 -10.0673 -10.0197 2.7949 3.3506 3.8464 4.5976 4.9625 5.0072 5.6138 6.1070 6.1396 6.8939 7.2468 7.8258 7.8599 8.1064 8.5226 8.7910 8.8806 9.2475 9.4961 9.8829 10.4481 10.6582 11.6255 13.0277 13.9095 14.9799 21.5495 22.2491 22.5816 22.8835 22.9764 23.5157 23.5760 24.0906 24.3941 24.8642 24.9880 25.1514 25.4336 25.6391 26.1757 26.3595 26.5998 26.8735 27.2528 27.3786 27.6809 27.9360 28.2319 28.6109 28.9725 29.6176 29.6706 29.9668 30.5064 30.7892 31.0837 31.1849 31.2958 31.5717 31.8537 31.9590 32.3339 32.3569 32.5966 32.6176 33.1414 33.2668 33.6082 33.6966 33.8318 34.1258 34.6718 34.8002 35.2963 35.9674 36.2497 36.5534 36.7552 36.9622 37.5368 38.1007 38.6579 39.1138 39.8573 40.0413 41.1806 42.0353 45.1517 46.1621 46.2680 47.1057 47.3625 47.7430 47.8156 47.8532 47.9443 48.0502 48.1573 48.1854 48.3094 48.3392 48.3699 48.4423 48.4572 48.4939 48.5316 48.6450 48.6941 48.8805 48.9286 49.0206 49.0732 49.1072 49.2496 49.3651 49.9532 50.6187 51.6789 51.8387 52.0461 52.5644 52.9191 53.3507 53.6421 54.1237 54.8064 55.0626 56.1313 56.9971 60.8179 64.9988 65.3270 67.0501 67.3214 67.6360 68.5562 68.9812 69.2770 69.5719 69.9201 70.7822 71.8712 72.6046 72.6444 73.5394 74.3789 74.5577 74.7097 75.4360 75.9337 77.0766 80.7451 82.9141 87.9877 88.9955 89.0437 270.3879 686.9269 688.1024 689.6743 692.1466 693.2046 694.3478 696.1767 697.3173 699.2703 890.5763 891.4269 899.2743 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.693662 -0.394267 -0.401206 -0.403504 -0.822949 0.523744 0.521856 0.460299 0.466019 0.471806 -0.936743 0.466225 -0.942885 0.469117 0.468224 0.467904 -0.902773 0.464221 -0.910722 0.469670 -0.875602 0.467633 -0.868558 0.470370 0.472477 -0.894684 0.472181 0.473744 -0.892677 0.473738 0.473682 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 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 4.3063 9.3943 9.4012 9.4035 8.8229 0.4763 0.4781 0.5397 0.5340 0.5282 8.9367 0.5338 8.9429 0.5309 0.5318 0.5321 8.9028 0.5358 8.9107 0.5303 8.8756 0.5324 8.8686 0.5296 0.5275 8.8947 0.5278 0.5263 8.8927 0.5263 0.5263 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6937 -0.3943 -0.4012 -0.4035 -0.8229 0.5237 0.5219 0.4603 0.4660 0.4718 -0.9367 0.4662 -0.9429 0.4691 0.4682 0.4679 -0.9028 0.4642 -0.9107 0.4697 -0.8756 0.4676 -0.8686 0.4704 0.4725 -0.8947 0.4722 0.4737 -0.8927 0.4737 0.4737 3.6815 1.0050 1.0007 0.9977 1.8063 0.7420 0.7483 0.7735 0.8019 0.7623 1.6350 0.8061 1.6261 0.8051 0.8072 0.8101 1.6508 0.7786 1.6394 0.8016 1.6787 0.7813 1.6866 0.7700 0.7613 1.6946 0.7619 0.7991 1.7044 0.7604 0.7999 3.6815 1.0050 1.0007 0.9977 1.8063 0.7420 0.7483 0.7735 0.8019 0.7623 1.6350 0.8061 1.6261 0.8051 0.8072 0.8101 1.6508 0.7786 1.6394 0.8016 1.6787 0.7813 1.6866 0.7700 0.7613 1.6946 0.7619 0.7991 1.7044 0.7604 0.7999 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9578 0.9204 0.9361 0.7801 0.4727 0.4930 0.2664 0.2507 0.7717 0.6909 0.1078 0.7636 0.6660 0.6544 0.1384 0.6545 0.6359 0.1497 0.1479 0.1717 0.7555 0.1664 0.6645 0.1364 0.7397 0.1557 0.7533 0.7624 0.7603 0.6410 0.7587 0.6294 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012854827 -1010.511776430146 2.35445 -0.54973 1.80473 6.50884 -5.77223 0.73661 15.42515 -13.92556 1.49958 2.45935 6.25116 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1445,-.6093,-1.2451;-.9318,-.9855,-2.3317;1.0538,-1.3254,-1.2451;.1308,.7608,-1.3069;-.9027,-.9414,.0003;-1.7723,-.3439,.1365;-.3535,-.8832,.8871;-1.4253,3.1531,-.1086;2.8528,.6438,.8339;2.2619,-3.9143,.8414;.3411,-.7234,2.1676;.3273,.2511,2.283;-2.8923,.5055,.2988;-3.2816,.5882,-.6028;1.2929,-.9193,2.0105;-2.5035,1.397,.4911;2.6517,1.5408,.5108;2.2233,1.3989,-.3392;-1.7285,2.8883,.7715;-.9077,2.6266,1.2448;2.8141,-3.3925,.2489;2.1982,-3.0805,-.4244;-3.8108,.7061,-2.269;-3.2156,.0889,-2.7115;-3.4976,1.5706,-2.5578;2.9917,-1.0514,1.6031;3.5308,-1.1724,2.3942;3.018,-1.9069,1.1179;.5026,2.0191,2.0726;.7835,2.4904,2.8622;1.3041,1.9425,1.502; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.6341032874 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 2.036e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.039 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1445,-.6093,-1.2451;-.9318,-.9855,-2.3317;1.0538,-1.3254,-1.2451;.1308,.7608,-1.3069;-.9027,-.9414,.0003;-1.7723,-.3439,.1365;-.3535,-.8832,.8871;-1.4253,3.1531,-.1086;2.8528,.6438,.8339;2.2619,-3.9143,.8414;.3411,-.7234,2.1676;.3273,.2511,2.283;-2.8923,.5055,.2988;-3.2816,.5882,-.6028;1.2929,-.9193,2.0105;-2.5035,1.397,.4911;2.6517,1.5408,.5108;2.2233,1.3989,-.3392;-1.7285,2.8883,.7715;-.9077,2.6266,1.2448;2.8141,-3.3925,.2489;2.1982,-3.0805,-.4244;-3.8108,.7061,-2.269;-3.2156,.0889,-2.7115;-3.4976,1.5706,-2.5578;2.9917,-1.0514,1.6031;3.5308,-1.1724,2.3942;3.018,-1.9069,1.1179;.5026,2.0191,2.0726;.7835,2.4904,2.8622;1.3041,1.9425,1.502; 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 2214 GEPOL Volume 1391.4995 GEPOL Surface-area 1035.3158 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60256743 1072.63410329 -2083.23667072 -3538.32145437 1455.08478365 -0.08323600 -2014.88345056 1004.28088313 2.00629474 61.000162005007 61.000162005007 122.000324010013 -64.256650115974 -5.528623578746 -69.785273694720 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6857 -681.6213 -681.5762 -530.9363 -530.5753 -530.5701 -530.4911 -530.4316 -530.2957 -530.2794 -530.2566 -530.1511 -192.2140 -35.6412 -34.3536 -34.2940 -31.2571 -30.7283 -30.5948 -30.5903 -30.3216 -30.1765 -30.1311 -29.8029 -29.7442 -17.5775 -17.0593 -16.3567 -16.2889 -16.1836 -16.1529 -16.0728 -16.0639 -15.9897 -15.9204 -15.8085 -15.2475 -14.9633 -13.5765 -13.4101 -13.0218 -12.9377 -12.8919 -12.7041 -12.5806 -12.4645 -12.3356 -12.1481 -12.0656 -11.8622 -11.6466 -11.5135 -11.2776 -10.4093 -10.3776 -10.3306 -10.2765 -10.2047 -10.1488 -10.0654 -10.0014 2.7963 3.3407 3.8510 4.6071 4.9654 5.0074 5.6123 6.0833 6.1437 6.8763 7.2384 7.8330 7.8761 8.1166 8.4602 8.7441 8.8960 9.2403 9.4938 9.8709 10.3869 10.6125 11.6114 12.9702 13.8768 14.8951 21.5415 22.1946 22.5776 22.8326 22.9935 23.5162 23.5850 24.1279 24.4129 24.8532 24.9673 25.1325 25.4060 25.6562 26.1668 26.3628 26.5868 26.8474 27.2618 27.4014 27.6504 27.9658 28.2479 28.5842 28.9998 29.6047 29.6418 29.9696 30.4969 30.7927 31.1014 31.1398 31.2662 31.5418 31.8282 31.9168 32.3431 32.4078 32.6025 32.6675 33.1561 33.2188 33.5641 33.7246 33.8910 34.1872 34.7478 34.7771 35.2962 36.0238 36.2996 36.5222 36.7835 37.0312 37.5489 38.0963 38.8489 39.2033 39.9352 40.1869 41.1640 42.0822 45.1390 46.0258 46.3187 47.1838 47.3361 47.7009 47.8053 47.8381 47.9348 48.0323 48.1711 48.1937 48.3216 48.3385 48.3554 48.4251 48.4597 48.4733 48.5348 48.6517 48.7151 48.8623 48.8691 48.9872 49.0196 49.0551 49.1756 49.3182 49.9395 50.5851 51.6710 51.8408 52.0962 52.5501 52.9118 53.3521 53.5926 54.1768 54.7620 55.0925 56.0796 56.9196 60.7732 64.9693 65.2092 67.0373 67.2358 67.7071 68.4360 68.9178 69.2489 69.4979 69.8050 70.6931 71.8657 72.5400 72.5572 73.6336 74.3756 74.5936 74.6657 75.4152 75.8815 77.0060 80.6166 82.8469 87.9675 88.8864 88.9917 270.3005 686.8968 688.1047 689.6788 692.1503 693.2505 694.3602 696.1851 697.2942 699.2251 890.4780 891.3870 899.2141 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.698277 -0.396984 -0.400159 -0.405104 -0.822277 0.522784 0.521090 0.460093 0.465632 0.471991 -0.935450 0.465833 -0.942149 0.469043 0.468348 0.467614 -0.905854 0.463910 -0.909917 0.469637 -0.873776 0.467436 -0.868062 0.469342 0.472244 -0.894655 0.472400 0.474279 -0.892911 0.474087 0.473258 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 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 4.3017 9.3970 9.4002 9.4051 8.8223 0.4772 0.4789 0.5399 0.5344 0.5280 8.9355 0.5342 8.9421 0.5310 0.5317 0.5324 8.9059 0.5361 8.9099 0.5304 8.8738 0.5326 8.8681 0.5307 0.5278 8.8947 0.5276 0.5257 8.8929 0.5259 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.3970 -0.4002 -0.4051 -0.8223 0.5228 0.5211 0.4601 0.4656 0.4720 -0.9355 0.4658 -0.9421 0.4690 0.4683 0.4676 -0.9059 0.4639 -0.9099 0.4696 -0.8738 0.4674 -0.8681 0.4693 0.4722 -0.8947 0.4724 0.4743 -0.8929 0.4741 0.4733 3.6750 1.0016 1.0017 0.9975 1.8065 0.7430 0.7492 0.7740 0.8028 0.7620 1.6370 0.8063 1.6280 0.8051 0.8069 0.8101 1.6472 0.7810 1.6404 0.8014 1.6810 0.7801 1.6874 0.7719 0.7614 1.6950 0.7618 0.7987 1.7036 0.7602 0.8008 3.6750 1.0016 1.0017 0.9975 1.8065 0.7430 0.7492 0.7740 0.8028 0.7620 1.6370 0.8063 1.6280 0.8051 0.8069 0.8101 1.6472 0.7810 1.6404 0.8014 1.6810 0.7801 1.6874 0.7719 0.7614 1.6950 0.7618 0.7987 1.7036 0.7602 0.8008 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9513 0.9260 0.9285 0.7806 0.4714 0.4935 0.2685 0.2513 0.7716 0.6900 0.1097 0.7633 0.6676 0.6551 0.1372 0.6541 0.6358 0.1501 0.1474 0.1720 0.7521 0.1657 0.6643 0.1360 0.7428 0.1559 0.7529 0.7627 0.7600 0.6402 0.7585 0.6307 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012904837 -1010.511949607797 2.20825 -0.41918 1.78907 6.03277 -5.40900 0.62376 15.37364 -13.88542 1.48822 2.40928 6.12391 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1423,-.5958,-1.2434;-.9332,-.9629,-2.33;1.0526,-1.3155,-1.2483;.1379,.7734,-1.3006;-.898,-.9336,.0013;-1.7714,-.3419,.1369;-.3515,-.8754,.889;-1.4234,3.1455,-.1162;2.8511,.6373,.8336;2.2627,-3.9178,.8406;.3401,-.7227,2.1722;.3271,.2517,2.2878;-2.8932,.5026,.3001;-3.2845,.5801,-.6011;1.2916,-.9199,2.0143;-2.5059,1.3959,.4869;2.6524,1.5348,.5096;2.2167,1.3922,-.337;-1.7278,2.8858,.7627;-.9084,2.6266,1.2386;2.8146,-3.3958,.2482;2.1999,-3.0877,-.4274;-3.8109,.6987,-2.2682;-3.2094,.0839,-2.7035;-3.4977,1.5643,-2.5532;2.9884,-1.054,1.6025;3.5299,-1.175,2.3906;3.0148,-1.9093,1.1162;.5018,2.0204,2.0716;.7826,2.4941,2.8603;1.304,1.9422,1.5014; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1073.2434451033 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 2.030e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.038 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1423,-.5958,-1.2434;-.9332,-.9629,-2.33;1.0526,-1.3155,-1.2483;.1379,.7734,-1.3006;-.898,-.9336,.0013;-1.7714,-.3419,.1369;-.3515,-.8754,.889;-1.4234,3.1455,-.1162;2.8511,.6373,.8336;2.2627,-3.9178,.8406;.3401,-.7227,2.1722;.3271,.2517,2.2878;-2.8932,.5026,.3001;-3.2845,.5801,-.6011;1.2916,-.9199,2.0143;-2.5059,1.3959,.4869;2.6524,1.5348,.5096;2.2167,1.3922,-.337;-1.7278,2.8858,.7627;-.9084,2.6266,1.2386;2.8146,-3.3958,.2482;2.1999,-3.0877,-.4274;-3.8109,.6987,-2.2682;-3.2094,.0839,-2.7035;-3.4977,1.5643,-2.5532;2.9884,-1.054,1.6025;3.5299,-1.175,2.3906;3.0148,-1.9093,1.1162;.5018,2.0204,2.0716;.7826,2.4941,2.8603;1.304,1.9422,1.5014; 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 2213 GEPOL Volume 1391.5585 GEPOL Surface-area 1034.3900 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60276323 1073.24344510 -2083.84620833 -3539.52494038 1455.67873205 -0.08309454 -2014.90591027 1004.30314705 2.00627262 61.000159476931 61.000159476931 122.000318953863 -64.258799035621 -5.528839846296 -69.787638881917 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6910 -681.6220 -681.5897 -530.9344 -530.5813 -530.5791 -530.4770 -530.4385 -530.2841 -530.2802 -530.2705 -530.1750 -192.2095 -35.6497 -34.3607 -34.2987 -31.2635 -30.7313 -30.6009 -30.5902 -30.3326 -30.1741 -30.1388 -29.8041 -29.7577 -17.5843 -17.0655 -16.3563 -16.2840 -16.1937 -16.1573 -16.0760 -16.0626 -15.9958 -15.9371 -15.8127 -15.2521 -14.9709 -13.5762 -13.4131 -13.0242 -12.9448 -12.8940 -12.7052 -12.5844 -12.4705 -12.3389 -12.1526 -12.0698 -11.8666 -11.6496 -11.5156 -11.2817 -10.4136 -10.3775 -10.3314 -10.2813 -10.2061 -10.1463 -10.0650 -10.0136 2.7982 3.3423 3.8524 4.6154 4.9710 5.0175 5.6182 6.0824 6.1511 6.8793 7.2446 7.8405 7.8864 8.1167 8.4609 8.7454 8.9018 9.2357 9.4931 9.8625 10.3941 10.6169 11.6204 12.9734 13.9017 14.9124 21.5422 22.1823 22.5728 22.8260 23.0009 23.5146 23.5850 24.1301 24.4152 24.8575 24.9647 25.1298 25.4119 25.6666 26.1697 26.3619 26.5832 26.8523 27.2580 27.4029 27.6440 27.9686 28.2547 28.5750 28.9968 29.5998 29.6345 29.9620 30.4917 30.8038 31.1053 31.1316 31.2546 31.5420 31.8223 31.9069 32.3364 32.4167 32.6026 32.6718 33.1660 33.2122 33.5695 33.7308 33.9128 34.2057 34.7554 34.8158 35.2993 36.0381 36.3160 36.5309 36.7951 37.0390 37.5568 38.1019 38.9252 39.2135 39.9155 40.2639 41.1636 42.1076 45.1331 46.0615 46.3472 47.2043 47.3354 47.6952 47.8016 47.8422 47.9292 48.0315 48.1643 48.1959 48.3202 48.3303 48.3484 48.4172 48.4524 48.4720 48.5426 48.6444 48.7017 48.8585 48.8651 48.9966 49.0288 49.0629 49.1698 49.3051 49.9494 50.5722 51.6714 51.8441 52.1079 52.5500 52.9134 53.3693 53.5919 54.1855 54.7613 55.0906 56.0917 56.9201 60.8027 64.9835 65.1855 67.0671 67.2507 67.7349 68.4662 68.9308 69.2549 69.4945 69.8179 70.6825 71.8559 72.5531 72.5751 73.6456 74.3658 74.5867 74.6293 75.4113 75.8832 77.0453 80.6643 82.8745 87.9924 88.9297 89.0054 270.3299 686.8908 688.1135 689.6809 692.1391 693.2632 694.3533 696.1828 697.2927 699.2375 890.4966 891.4014 899.2320 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.697454 -0.396836 -0.399670 -0.404926 -0.821994 0.522804 0.520958 0.460352 0.465517 0.472155 -0.935375 0.465714 -0.942165 0.469097 0.468494 0.467918 -0.906395 0.463782 -0.910368 0.469710 -0.873518 0.467549 -0.868426 0.469257 0.472279 -0.894751 0.472475 0.474501 -0.892331 0.473920 0.472821 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 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 4.3025 9.3968 9.3997 9.4049 8.8220 0.4772 0.4790 0.5396 0.5345 0.5278 8.9354 0.5343 8.9422 0.5309 0.5315 0.5321 8.9064 0.5362 8.9104 0.5303 8.8735 0.5325 8.8684 0.5307 0.5277 8.8948 0.5275 0.5255 8.8923 0.5261 0.5272 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6975 -0.3968 -0.3997 -0.4049 -0.8220 0.5228 0.5210 0.4604 0.4655 0.4722 -0.9354 0.4657 -0.9422 0.4691 0.4685 0.4679 -0.9064 0.4638 -0.9104 0.4697 -0.8735 0.4675 -0.8684 0.4693 0.4723 -0.8948 0.4725 0.4745 -0.8923 0.4739 0.4728 3.6760 1.0018 1.0019 0.9980 1.8064 0.7429 0.7494 0.7738 0.8030 0.7618 1.6372 0.8065 1.6282 0.8050 0.8067 0.8097 1.6466 0.7816 1.6399 0.8014 1.6813 0.7795 1.6871 0.7723 0.7614 1.6951 0.7616 0.7985 1.7042 0.7603 0.8013 3.6760 1.0018 1.0019 0.9980 1.8064 0.7429 0.7494 0.7738 0.8030 0.7618 1.6372 0.8065 1.6282 0.8050 0.8067 0.8097 1.6466 0.7816 1.6399 0.8014 1.6813 0.7795 1.6871 0.7723 0.7614 1.6951 0.7616 0.7985 1.7042 0.7603 0.8013 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9506 0.9275 0.9276 0.7811 0.4711 0.4934 0.2688 0.2516 0.7713 0.6898 0.1101 0.7632 0.6678 0.6550 0.1371 0.6540 0.6357 0.1502 0.1473 0.1717 0.7513 0.1656 0.6644 0.1360 0.7435 0.1559 0.7524 0.7627 0.7599 0.6401 0.7587 0.6313 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012923080 -1010.512025007313 2.18878 -0.40539 1.78339 5.89765 -5.30550 0.59215 15.36343 -13.86985 1.49358 2.40040 6.10133 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1424,-.583,-1.241;-.9312,-.9524,-2.3255;1.0542,-1.2962,-1.2417;.132,.7856,-1.3048;-.8941,-.9237,.004;-1.7711,-.3381,.1364;-.351,-.8662,.8927;-1.4233,3.1367,-.1219;2.8486,.6281,.8333;2.2628,-3.9248,.8336;.3417,-.7192,2.1759;.3297,.2551,2.2935;-2.8939,.5004,.2973;-3.284,.5811,-.6032;1.2926,-.9194,2.0168;-2.5072,1.3921,.4895;2.6524,1.5274,.5109;2.2104,1.3853,-.333;-1.7271,2.8837,.7545;-.9089,2.6275,1.231;2.8142,-3.3997,.2439;2.2016,-3.0897,-.4318;-3.8091,.6887,-2.2694;-3.2005,.0746,-2.6934;-3.4981,1.5553,-2.5516;2.9855,-1.0589,1.6017;3.5278,-1.1831,2.3861;3.0117,-1.9141,1.1138;.5012,2.0232,2.0721;.7787,2.5026,2.8599;1.3076,1.9432,1.5063; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.1238118016 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 2.024e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1424,-.583,-1.241;-.9312,-.9524,-2.3255;1.0542,-1.2962,-1.2417;.132,.7856,-1.3048;-.8941,-.9237,.004;-1.7711,-.3381,.1364;-.351,-.8662,.8927;-1.4233,3.1367,-.1219;2.8486,.6281,.8333;2.2628,-3.9248,.8336;.3417,-.7192,2.1759;.3297,.2551,2.2935;-2.8939,.5004,.2973;-3.284,.5811,-.6032;1.2926,-.9194,2.0168;-2.5072,1.3921,.4895;2.6524,1.5274,.5109;2.2104,1.3853,-.333;-1.7271,2.8837,.7545;-.9089,2.6275,1.231;2.8142,-3.3997,.2439;2.2016,-3.0897,-.4318;-3.8091,.6887,-2.2694;-3.2005,.0746,-2.6934;-3.4981,1.5553,-2.5516;2.9855,-1.0589,1.6017;3.5278,-1.1831,2.3861;3.0117,-1.9141,1.1138;.5012,2.0232,2.0721;.7787,2.5026,2.8599;1.3076,1.9432,1.5063; 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 2210 GEPOL Volume 1390.8175 GEPOL Surface-area 1033.1993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60294285 1074.12381180 -2084.72675465 -3541.25741540 1456.53066075 -0.08285696 -2014.93236349 1004.32942064 2.00624648 61.000146516104 61.000146516104 122.000293032208 -64.262494612978 -5.529352308341 -69.791846921319 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6796 -681.6119 -681.5870 -530.9167 -530.5757 -530.5727 -530.4871 -530.4345 -530.2872 -530.2758 -530.2628 -530.1480 -192.1801 -35.6637 -34.3692 -34.2994 -31.2682 -30.7361 -30.6086 -30.5875 -30.3434 -30.1753 -30.1450 -29.8049 -29.7694 -17.5887 -17.0774 -16.3596 -16.2769 -16.2138 -16.1601 -16.0928 -16.0566 -16.0029 -15.9540 -15.8177 -15.2557 -14.9834 -13.5776 -13.4150 -13.0204 -12.9494 -12.8940 -12.6999 -12.5809 -12.4719 -12.3392 -12.1532 -12.0712 -11.8653 -11.6524 -11.5103 -11.2776 -10.4154 -10.3760 -10.3312 -10.2835 -10.2049 -10.1444 -10.0631 -10.0132 2.8039 3.3523 3.8546 4.6276 4.9820 5.0305 5.6310 6.0893 6.1658 6.8972 7.2577 7.8556 7.9012 8.1184 8.4835 8.7656 8.9144 9.2375 9.5010 9.8718 10.4252 10.6375 11.6495 13.0068 13.9675 14.9803 21.5503 22.1797 22.5681 22.8318 23.0117 23.5163 23.5840 24.1244 24.4178 24.8672 24.9687 25.1325 25.4300 25.6853 26.1760 26.3581 26.5840 26.8663 27.2528 27.3944 27.6434 27.9776 28.2696 28.5711 28.9887 29.6041 29.6290 29.9607 30.4992 30.8202 31.1167 31.1266 31.2525 31.5577 31.8258 31.9099 32.3204 32.4240 32.5873 32.6830 33.1813 33.2178 33.5939 33.7340 33.9335 34.2278 34.7735 34.8661 35.3126 36.0628 36.3367 36.5565 36.8065 37.0396 37.5685 38.1189 39.0122 39.2091 39.9081 40.2967 41.1649 42.1413 45.1438 46.1732 46.3950 47.2033 47.3449 47.7035 47.8040 47.8565 47.9330 48.0410 48.1563 48.1968 48.3154 48.3265 48.3466 48.4113 48.4492 48.4691 48.5529 48.6382 48.6902 48.8557 48.8876 49.0311 49.0503 49.1047 49.1945 49.3022 49.9689 50.5708 51.6816 51.8610 52.1198 52.5719 52.9192 53.4030 53.6111 54.1933 54.7762 55.0817 56.1492 56.9595 60.8754 65.0141 65.1787 67.1469 67.3188 67.7631 68.5504 68.9791 69.2861 69.5122 69.8815 70.7033 71.9010 72.5811 72.6135 73.6442 74.3770 74.5414 74.6332 75.4342 75.9219 77.1420 80.7922 82.9554 88.0604 89.0414 89.0703 270.4285 686.8908 688.1458 689.6898 692.1657 693.2678 694.3573 696.1824 697.3139 699.2728 890.5772 891.4681 899.3046 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.693629 -0.395218 -0.398693 -0.404170 -0.821745 0.523004 0.520790 0.460209 0.465601 0.472285 -0.935702 0.465646 -0.942116 0.469107 0.468703 0.468059 -0.906875 0.463822 -0.909759 0.469350 -0.873109 0.467611 -0.868581 0.469294 0.472332 -0.894456 0.472517 0.474485 -0.892564 0.473884 0.472660 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 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 4.3064 9.3952 9.3987 9.4042 8.8217 0.4770 0.4792 0.5398 0.5344 0.5277 8.9357 0.5344 8.9421 0.5309 0.5313 0.5319 8.9069 0.5362 8.9098 0.5306 8.8731 0.5324 8.8686 0.5307 0.5277 8.8945 0.5275 0.5255 8.8926 0.5261 0.5273 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6936 -0.3952 -0.3987 -0.4042 -0.8217 0.5230 0.5208 0.4602 0.4656 0.4723 -0.9357 0.4656 -0.9421 0.4691 0.4687 0.4681 -0.9069 0.4638 -0.9098 0.4694 -0.8731 0.4676 -0.8686 0.4693 0.4723 -0.8945 0.4725 0.4745 -0.8926 0.4739 0.4727 3.6810 1.0038 1.0025 0.9988 1.8061 0.7427 0.7498 0.7740 0.8030 0.7617 1.6367 0.8065 1.6281 0.8052 0.8064 0.8096 1.6461 0.7817 1.6407 0.8019 1.6818 0.7791 1.6871 0.7726 0.7614 1.6959 0.7615 0.7985 1.7038 0.7604 0.8012 3.6810 1.0038 1.0025 0.9988 1.8061 0.7427 0.7498 0.7740 0.8030 0.7617 1.6367 0.8065 1.6281 0.8052 0.8064 0.8096 1.6461 0.7817 1.6407 0.8019 1.6818 0.7791 1.6871 0.7726 0.7614 1.6959 0.7615 0.7985 1.7038 0.7604 0.8012 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9520 0.9293 0.9282 0.7817 0.4706 0.4935 0.2691 0.2519 0.7713 0.6892 0.1106 0.7630 0.6678 0.6546 0.1371 0.6535 0.6360 0.1509 0.1474 0.1713 0.7510 0.1655 0.6655 0.1355 0.7442 0.1560 0.7517 0.7626 0.7599 0.6400 0.7587 0.6315 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012944231 -1010.512071135768 2.19026 -0.40982 1.78044 5.77160 -5.20651 0.56509 15.35451 -13.85122 1.50329 2.39774 6.09458 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1379,-.5636,-1.2381;-.9338,-.921,-2.3221;1.0558,-1.2815,-1.2474;.1407,.8053,-1.294;-.8871,-.9112,.0061;-1.769,-.3328,.1402;-.3474,-.8579,.8965;-1.421,3.1238,-.1363;2.8437,.6174,.8339;2.2631,-3.9323,.8281;.3412,-.7154,2.1834;.3314,.2588,2.3013;-2.8967,.4977,.2992;-3.2888,.572,-.6012;1.2914,-.9187,2.0234;-2.5122,1.3917,.4855;2.6516,1.5177,.511;2.2017,1.3761,-.3291;-1.7267,2.8827,.7425;-.9106,2.6277,1.2227;2.814,-3.4043,.2406;2.2034,-3.0989,-.4391;-3.8074,.6745,-2.2686;-3.1899,.0637,-2.6848;-3.4995,1.5432,-2.5477;2.9792,-1.0658,1.6007;3.5291,-1.189,2.3801;3.0063,-1.9197,1.1104;.5006,2.0273,2.0718;.7764,2.5117,2.8572;1.309,1.9427,1.5093; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.8306726086 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 2.025e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.1379,-.5636,-1.2381;-.9338,-.921,-2.3221;1.0558,-1.2815,-1.2474;.1407,.8053,-1.294;-.8871,-.9112,.0061;-1.769,-.3328,.1402;-.3474,-.8579,.8965;-1.421,3.1238,-.1363;2.8437,.6174,.8339;2.2631,-3.9323,.8281;.3412,-.7154,2.1834;.3314,.2588,2.3013;-2.8967,.4977,.2992;-3.2888,.572,-.6012;1.2914,-.9187,2.0234;-2.5122,1.3917,.4855;2.6516,1.5177,.511;2.2017,1.3761,-.3291;-1.7267,2.8827,.7425;-.9106,2.6277,1.2227;2.814,-3.4043,.2406;2.2034,-3.0989,-.4391;-3.8074,.6745,-2.2686;-3.1899,.0637,-2.6848;-3.4995,1.5432,-2.5477;2.9792,-1.0658,1.6007;3.5291,-1.189,2.3801;3.0063,-1.9197,1.1104;.5006,2.0273,2.0718;.7764,2.5117,2.8572;1.309,1.9427,1.5093; 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 2206 GEPOL Volume 1391.0162 GEPOL Surface-area 1032.1871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60314110 1074.83067261 -2085.43381371 -3542.66054057 1457.22672686 -0.08257301 -2014.93118938 1004.32804828 2.00624805 61.000136531040 61.000136531040 122.000273062080 -64.262164858302 -5.529399269622 -69.791564127924 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6827 -681.6190 -681.5966 -530.9166 -530.5816 -530.5742 -530.4839 -530.4395 -530.2782 -530.2728 -530.2707 -530.1576 -192.1915 -35.6644 -34.3739 -34.3021 -31.2698 -30.7375 -30.6100 -30.5842 -30.3460 -30.1749 -30.1413 -29.8042 -29.7720 -17.5969 -17.0782 -16.3587 -16.2749 -16.2200 -16.1614 -16.0942 -16.0505 -16.0060 -15.9586 -15.8192 -15.2566 -14.9871 -13.5768 -13.4142 -13.0207 -12.9550 -12.8955 -12.6993 -12.5810 -12.4750 -12.3382 -12.1566 -12.0745 -11.8688 -11.6534 -11.5150 -11.2782 -10.4180 -10.3759 -10.3298 -10.2857 -10.2049 -10.1413 -10.0616 -10.0173 2.8061 3.3533 3.8562 4.6334 4.9846 5.0374 5.6354 6.0830 6.1747 6.8959 7.2609 7.8551 7.9106 8.1178 8.4802 8.7601 8.9225 9.2397 9.5034 9.8600 10.4248 10.6277 11.6499 12.9918 13.9824 14.9665 21.5501 22.1687 22.5639 22.8231 23.0231 23.5166 23.5849 24.1257 24.4211 24.8693 24.9593 25.1270 25.4286 25.6944 26.1742 26.3548 26.5739 26.8616 27.2460 27.3975 27.6266 27.9787 28.2775 28.5605 28.9921 29.6000 29.6191 29.9592 30.4939 30.8423 31.1044 31.1291 31.2384 31.5593 31.8184 31.9005 32.2996 32.4354 32.5945 32.7018 33.1907 33.2214 33.5939 33.7431 33.9600 34.2572 34.7752 34.9276 35.3147 36.0959 36.3582 36.5546 36.8058 37.0501 37.5660 38.1181 39.0804 39.2412 39.8911 40.4008 41.1507 42.1542 45.1353 46.1585 46.3850 47.2117 47.3461 47.6955 47.8053 47.8572 47.9334 48.0382 48.1531 48.2005 48.3140 48.3217 48.3432 48.4011 48.4439 48.4690 48.5629 48.6352 48.6885 48.8457 48.8765 49.0284 49.0487 49.0977 49.1804 49.2866 49.9762 50.5610 51.6769 51.8738 52.1282 52.5706 52.9123 53.4225 53.6075 54.2204 54.7758 55.0791 56.1452 56.9477 60.8708 65.0175 65.1439 67.1477 67.3002 67.7964 68.5382 68.9828 69.2881 69.4917 69.8636 70.6975 71.8774 72.5775 72.6165 73.6645 74.3509 74.5135 74.6282 75.4608 75.9104 77.1625 80.8041 82.9591 88.0664 89.0072 89.0762 270.4144 686.8800 688.1590 689.6965 692.1599 693.2854 694.3609 696.1769 697.3041 699.2665 890.5667 891.4612 899.3008 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.694793 -0.395487 -0.398659 -0.404583 -0.821579 0.522912 0.520563 0.460370 0.465483 0.472474 -0.935736 0.465431 -0.941889 0.469148 0.468955 0.468127 -0.907850 0.463790 -0.909637 0.469182 -0.872634 0.467740 -0.868950 0.469183 0.472324 -0.894522 0.472686 0.474744 -0.892443 0.473759 0.472306 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 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 4.3052 9.3955 9.3987 9.4046 8.8216 0.4771 0.4794 0.5396 0.5345 0.5275 8.9357 0.5346 8.9419 0.5309 0.5310 0.5319 8.9079 0.5362 8.9096 0.5308 8.8726 0.5323 8.8690 0.5308 0.5277 8.8945 0.5273 0.5253 8.8924 0.5262 0.5277 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6948 -0.3955 -0.3987 -0.4046 -0.8216 0.5229 0.5206 0.4604 0.4655 0.4725 -0.9357 0.4654 -0.9419 0.4691 0.4690 0.4681 -0.9079 0.4638 -0.9096 0.4692 -0.8726 0.4677 -0.8690 0.4692 0.4723 -0.8945 0.4727 0.4747 -0.8924 0.4738 0.4723 3.6793 1.0036 1.0024 0.9987 1.8059 0.7427 0.7503 0.7740 0.8032 0.7615 1.6368 0.8067 1.6286 0.8053 0.8061 0.8095 1.6450 0.7824 1.6409 0.8021 1.6824 0.7785 1.6868 0.7733 0.7614 1.6962 0.7614 0.7983 1.7037 0.7605 0.8016 3.6793 1.0036 1.0024 0.9987 1.8059 0.7427 0.7503 0.7740 0.8032 0.7615 1.6368 0.8067 1.6286 0.8053 0.8061 0.8095 1.6450 0.7824 1.6409 0.8021 1.6824 0.7785 1.6868 0.7733 0.7614 1.6962 0.7614 0.7983 1.7037 0.7605 0.8016 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9502 0.9305 0.9258 0.7821 0.4700 0.4936 0.2697 0.2522 0.7710 0.6888 0.1113 0.7628 0.6682 0.6543 0.1370 0.6531 0.6361 0.1513 0.1475 0.1710 0.7498 0.1653 0.6662 0.1350 0.7450 0.1562 0.7508 0.7626 0.7597 0.6396 0.7588 0.6320 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012968283 -1010.512076772363 2.16084 -0.38381 1.77703 5.56883 -5.05871 0.51012 15.33024 -13.82946 1.50078 2.38126 6.05269 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.937,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.0731;.7766,2.5187,2.8557;1.3094,1.944,1.5106; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.8654013163 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 2.023e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.937,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.0731;.7766,2.5187,2.8557;1.3094,1.944,1.5106; 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 2204 GEPOL Volume 1391.2631 GEPOL Surface-area 1032.1039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60318757 1074.86540132 -2085.46858888 -3542.71919886 1457.25060998 -0.08247567 -2014.92254379 1004.31935623 2.00625681 61.000131999447 61.000131999447 122.000263998894 -64.261038239883 -5.529281181706 -69.790319421589 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6789 -681.6237 -681.6026 -530.9215 -530.5830 -530.5738 -530.4782 -530.4413 -530.2758 -530.2749 -530.2691 -530.1671 -192.1950 -35.6626 -34.3720 -34.3031 -31.2691 -30.7360 -30.6073 -30.5826 -30.3430 -30.1727 -30.1392 -29.8024 -29.7705 -17.5972 -17.0792 -16.3579 -16.2769 -16.2185 -16.1601 -16.0887 -16.0483 -16.0059 -15.9542 -15.8189 -15.2566 -14.9855 -13.5759 -13.4112 -13.0195 -12.9558 -12.8957 -12.6971 -12.5802 -12.4756 -12.3368 -12.1576 -12.0755 -11.8697 -11.6531 -11.5166 -11.2782 -10.4174 -10.3755 -10.3283 -10.2859 -10.2053 -10.1409 -10.0614 -10.0191 2.8051 3.3508 3.8551 4.6321 4.9820 5.0369 5.6345 6.0801 6.1730 6.8893 7.2645 7.8500 7.9133 8.1149 8.4818 8.7523 8.9240 9.2412 9.5049 9.8448 10.4202 10.6281 11.6473 12.9868 13.9863 14.9598 21.5492 22.1723 22.5638 22.8220 23.0277 23.5166 23.5863 24.1269 24.4201 24.8695 24.9550 25.1245 25.4244 25.6950 26.1729 26.3529 26.5684 26.8575 27.2461 27.4042 27.6200 27.9733 28.2769 28.5542 28.9918 29.5955 29.6164 29.9552 30.4864 30.8463 31.0947 31.1252 31.2296 31.5592 31.8120 31.8961 32.2826 32.4311 32.5951 32.7058 33.1876 33.2285 33.5901 33.7437 33.9605 34.2722 34.7730 34.9549 35.3143 36.1121 36.3597 36.5569 36.8027 37.0560 37.5648 38.1094 39.0966 39.2653 39.8859 40.4338 41.1449 42.1510 45.1252 46.1464 46.3835 47.2165 47.3464 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0.469102 0.472248 -0.894664 0.472753 0.474851 -0.892350 0.473665 0.472147 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 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 4.3042 9.3956 9.3988 9.4050 8.8217 0.4771 0.4795 0.5395 0.5346 0.5275 8.9357 0.5347 8.9415 0.5309 0.5310 0.5320 8.9080 0.5362 8.9095 0.5310 8.8725 0.5322 8.8691 0.5309 0.5278 8.8947 0.5272 0.5251 8.8924 0.5263 0.5279 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6958 -0.3956 -0.3988 -0.4050 -0.8217 0.5229 0.5205 0.4605 0.4654 0.4725 -0.9357 0.4653 -0.9415 0.4691 0.4690 0.4680 -0.9080 0.4638 -0.9095 0.4690 -0.8725 0.4678 -0.8691 0.4691 0.4722 -0.8947 0.4728 0.4749 -0.8924 0.4737 0.4721 3.6780 1.0036 1.0022 0.9983 1.8057 0.7427 0.7504 0.7740 0.8034 0.7615 1.6369 0.8068 1.6291 0.8053 0.8060 0.8095 1.6448 0.7825 1.6411 0.8023 1.6826 0.7783 1.6866 0.7736 0.7615 1.6962 0.7613 0.7982 1.7036 0.7606 0.8017 3.6780 1.0036 1.0022 0.9983 1.8057 0.7427 0.7504 0.7740 0.8034 0.7615 1.6369 0.8068 1.6291 0.8053 0.8060 0.8095 1.6448 0.7825 1.6411 0.8023 1.6826 0.7783 1.6866 0.7736 0.7615 1.6962 0.7613 0.7982 1.7036 0.7606 0.8017 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9496 0.9306 0.9248 0.7823 0.4698 0.4934 0.2699 0.2524 0.7708 0.6887 0.1114 0.7628 0.6683 0.6541 0.1369 0.6532 0.6362 0.1512 0.1476 0.1709 0.7494 0.1652 0.6666 0.1347 0.7452 0.1563 0.7505 0.7627 0.7596 0.6393 0.7589 0.6322 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.012972567 -1010.512083887356 2.14472 -0.37003 1.77469 5.51422 -5.02163 0.49260 15.31385 -13.82106 1.49279 2.37078 6.02604 Orca 5.0.3 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 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 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.937,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.0731;.7766,2.5187,2.8557;1.3094,1.944,1.5106; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.8654013163 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 2.023e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.937,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.0731;.7766,2.5187,2.8557;1.3094,1.944,1.5106; 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 2204 GEPOL Volume 1391.2631 GEPOL Surface-area 1032.1039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60320573 1074.86540132 -2085.46860704 -3542.72037942 1457.25177238 -0.08247516 -2014.92381348 1004.32060775 2.00625557 61.000132002268 61.000132002268 122.000264004535 -64.261072209852 -5.529282614669 -69.790354824520 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-0.869133 0.469103 0.472264 -0.894675 0.472748 0.474867 -0.892355 0.473663 0.472154 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 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 4.3043 9.3956 9.3988 9.4050 8.8216 0.4771 0.4795 0.5395 0.5346 0.5275 8.9357 0.5347 8.9415 0.5309 0.5309 0.5319 8.9081 0.5362 8.9096 0.5310 8.8725 0.5322 8.8691 0.5309 0.5277 8.8947 0.5273 0.5251 8.8924 0.5263 0.5278 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6957 -0.3956 -0.3988 -0.4050 -0.8216 0.5229 0.5205 0.4605 0.4654 0.4725 -0.9357 0.4653 -0.9415 0.4691 0.4691 0.4681 -0.9081 0.4638 -0.9096 0.4690 -0.8725 0.4678 -0.8691 0.4691 0.4723 -0.8947 0.4727 0.4749 -0.8924 0.4737 0.4722 3.6780 1.0036 1.0022 0.9983 1.8058 0.7427 0.7504 0.7740 0.8034 0.7614 1.6369 0.8068 1.6291 0.8053 0.8060 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